Gaussian 09 GINC-KIMIK2029 CBGUSER 000216524 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 243.62689999999986 0 1 AuxInfo=1/0/N:12,13,16,4,6,15,18,5,14,8,9,11,17,10,7,1,3,2/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s10;s9;s9;s10;s11;s11;s1s14;s15s17;s4;s4;s5;s5;s6;s6;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5348.inp" -scrdir="/scratch/" chk=000216524.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 000216524 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 35 14 14 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 1 1 34.9688527 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 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 1.0078250 1.0078250 3 2 2 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 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 (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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 17 5 7 8 7 10 5 6 19 20 21 22 7 23 24 9 25 12 13 11 14 15 16 26 27 28 29 30 31 17 32 18 33 34 35 36 18 37 1.7322 1.4934 1.4124 1.4247 1.3065 1.4188 1.5431 1.5364 1.1038 1.104 1.1124 1.1093 1.5206 1.1072 1.1061 1.3488 1.1046 1.5005 1.4942 1.4239 1.4071 1.3982 1.4924 1.0982 1.0977 1.0994 1.0991 1.0993 1.0979 1.3941 1.0881 1.4009 1.0902 1.0991 1.0958 1.1033 1.3916 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 5 5 7 7 5 5 5 6 6 19 2 2 2 4 4 21 4 4 4 7 7 23 2 2 3 2 2 9 8 8 12 3 3 11 10 10 15 9 9 9 26 26 27 9 9 9 29 29 30 10 10 17 11 11 18 11 11 11 34 34 35 1 1 14 15 15 17 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 7 8 8 10 6 19 20 19 20 20 4 21 22 21 22 22 7 23 24 23 24 24 3 6 6 9 25 25 12 13 13 11 14 14 15 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 33 33 34 35 36 35 36 36 14 18 18 17 37 37 111.3622 122.7671 122.1632 123.427 106.2962 111.0636 110.9752 111.1506 111.0774 106.3542 106.1133 108.6584 110.9071 111.5299 111.7821 107.8349 106.2712 111.7026 112.0027 110.3571 110.5592 106.0163 121.4765 109.0319 129.4912 127.1579 112.6717 120.064 118.7888 126.3389 114.8723 118.7071 120.9887 120.0753 118.9986 120.4165 120.5849 111.1491 113.1585 110.7347 107.1281 107.5205 106.8705 111.7122 112.0358 111.2728 106.3335 106.8381 108.3679 118.6972 120.5795 120.6974 121.3627 119.6483 118.9889 111.1626 112.9564 110.6407 107.8084 106.4778 107.503 118.5618 118.9454 122.4922 118.3734 120.6213 121.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 7 7 7 8 8 8 5 5 8 8 5 5 7 7 10 10 7 7 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 23 23 24 24 2 2 25 25 8 8 8 13 13 13 8 8 8 12 12 12 3 3 14 14 3 3 11 11 10 10 16 16 10 10 10 15 15 15 10 10 32 32 11 11 33 33 1 1 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 5 5 5 5 5 5 7 7 7 7 8 8 8 8 7 7 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 21 22 4 21 22 3 6 3 6 9 25 9 25 2 6 11 14 2 21 22 2 21 22 2 21 22 7 23 24 7 23 24 7 23 24 2 3 2 3 2 3 12 13 12 13 26 27 28 26 27 28 29 30 31 29 30 31 15 16 15 16 17 32 17 32 18 33 18 33 34 35 36 34 35 36 1 18 1 18 17 37 17 37 15 37 15 37 -5.6668 -125.7152 115.9228 -164.34 75.6116 -42.7504 -170.5321 9.6542 -11.7094 168.4769 -28.7832 155.004 174.8013 -1.4115 -173.2569 6.5149 -124.1513 61.343 -0.5219 117.6394 -121.5492 -121.5485 -3.3872 117.4241 120.3653 -121.4734 -0.662 5.9282 -114.4828 126.7591 126.899 6.488 -112.2701 -114.8932 124.6958 5.9377 -9.5988 170.6071 111.6785 -68.1156 -131.3547 48.8512 -178.8248 1.0787 -2.863 177.0405 -126.886 -6.2937 113.6687 53.1996 173.792 -66.2456 -156.6253 -37.4338 84.0592 23.2815 142.473 -96.034 -174.6047 5.4308 -0.0475 179.988 174.4754 -3.6848 0.0445 -178.1158 -0.121 179.8405 179.8435 -0.195 67.4775 -171.1812 -50.6116 -112.4865 8.8549 129.4244 179.8454 0.1295 -1.9966 178.2876 0.286 -179.9875 -179.6758 0.0508 179.9927 0.2672 -0.2925 179.982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 222 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 37 37 37 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= 11325 NPrTT= 56379 LenC2= 9942 LenP2D= 31629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.40D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00270 0.00323 0.00691 0.00854 0.01000 0.01325 0.01462 0.01520 0.01527 0.01774 0.01906 0.01974 0.02089 0.02094 0.02136 0.02154 0.02162 0.02193 0.02383 0.02960 0.03134 0.03312 0.03788 0.05178 0.05319 0.05776 0.06164 0.06830 0.06862 0.07058 0.07187 0.07244 0.07270 0.07358 0.07445 0.08214 0.08238 0.09614 0.10995 0.15558 0.15827 0.15987 0.15996 0.15999 0.16000 0.16001 0.16006 0.16017 0.16036 0.16099 0.16163 0.16349 0.19448 0.21671 0.22444 0.23110 0.23600 0.24120 0.24346 0.24956 0.24992 0.25026 0.25110 0.25161 0.27106 0.27646 0.28110 0.29246 0.31634 0.32338 0.32580 0.32707 0.32805 0.32987 0.33009 0.33180 0.33293 0.33299 0.33352 0.33510 0.33627 0.33758 0.33775 0.33861 0.33900 0.33926 0.34079 0.34163 0.34625 0.34798 0.35067 0.36189 0.38916 0.40006 0.41590 0.42167 0.43688 0.45308 0.45643 0.46599 0.47030 0.49895 0.58488 0.67695 RFO step: Lambda=-4.88889482D-08. 1 2 0.00093884 0.00000030 0.00000015 0.00000003 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 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 A66 A67 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 D88 3.46845 2.80478 2.65828 2.67094 2.47755 2.66253 2.92840 2.92568 2.08309 2.08690 2.09478 2.08429 2.89586 2.09149 2.08291 2.58578 2.07079 2.87626 2.87211 2.71405 2.69698 2.66933 2.86206 2.09614 2.08537 2.09521 2.09440 2.07715 2.09621 2.65230 2.06643 2.67702 2.07179 2.09063 2.08578 2.08865 2.65529 2.06562 1.95304 2.21141 2.11620 2.17700 1.80794 1.95536 1.91778 1.97238 1.92043 1.88914 1.80846 1.93369 1.92297 1.94180 1.96427 1.89228 1.80384 1.93246 1.99186 1.92032 1.94320 1.87228 2.11806 1.88371 2.28035 2.28185 1.91998 2.08134 2.05945 2.23795 1.98570 2.06007 2.13695 2.08315 2.07169 2.09290 2.11859 1.93871 1.95620 1.93771 1.88176 1.86012 1.88547 1.91143 1.99583 1.93749 1.87231 1.85302 1.88730 2.08631 2.09824 2.09774 2.13628 2.07477 2.07213 1.94584 1.94137 1.92949 1.88882 1.85303 1.90248 2.06815 2.07751 2.13750 2.05126 2.11833 2.11354 0.29157 -1.79247 2.39675 -2.77384 1.42530 -0.66867 -3.05167 0.04546 0.01849 3.11562 -0.25145 2.89690 2.97283 -0.16200 -3.06678 0.13059 -2.42193 0.80367 -0.49936 1.57911 -2.57634 -2.63069 -0.55221 1.57552 1.55185 -2.65286 -0.52513 0.52440 -1.53127 2.63744 2.64433 0.58866 -1.52581 -1.52496 2.70255 0.58808 -0.36302 2.72852 1.70113 -1.49052 -2.50868 0.58285 3.08968 -0.06767 -0.05919 3.06664 -2.11416 -0.00788 2.10246 1.04096 -3.13595 -1.02561 -2.24883 -0.14718 1.99383 0.87756 2.97921 -1.16296 -3.08105 0.06306 -0.02080 3.12332 3.07352 -0.02282 0.01701 -3.07933 0.01076 -3.13612 -3.13340 0.00291 1.12357 -3.04960 -0.93340 -2.01543 0.09459 2.21078 -3.13765 -0.00268 -0.04129 3.09368 0.00333 3.13357 -3.13298 -0.00274 3.12742 -0.00286 -0.00752 -3.13779 -0.00005 -0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00010 0.00008 -0.00013 0.00004 -0.00009 0.00000 0.00009 0.00003 -0.00010 -0.00008 0.00011 -0.00005 0.00009 -0.00005 -0.00010 0.00000 0.00009 0.00002 0.00004 0.00009 -0.00014 0.00005 0.00004 0.00000 -0.00004 -0.00002 -0.00004 -0.00006 0.00001 0.00003 0.00009 0.00010 0.00008 -0.00017 0.00009 -0.00006 -0.00003 -0.00012 -0.00002 -0.00011 0.00015 0.00025 0.00016 0.00033 0.00025 0.00008 0.00000 -0.00054 -0.00084 -0.00026 -0.00055 0.00049 0.00058 0.00023 0.00024 -0.00005 0.00002 -0.00005 -0.00001 0.00006 -0.00001 -0.00009 -0.00003 -0.00009 0.00018 0.00044 0.00032 0.00018 0.00044 0.00033 0.00030 0.00055 0.00044 -0.00029 -0.00037 -0.00060 -0.00069 -0.00043 -0.00052 -0.00040 -0.00015 -0.00008 0.00017 0.00025 0.00035 0.00034 0.00004 0.00014 0.00013 -0.00034 -0.00032 -0.00033 -0.00010 -0.00008 -0.00010 -0.00002 -0.00009 -0.00004 -0.00010 0.00006 0.00010 0.00006 0.00011 0.00001 0.00002 0.00007 0.00009 -0.00035 -0.00038 -0.00034 -0.00042 -0.00044 -0.00040 -0.00002 -0.00006 -0.00007 -0.00011 0.00000 -0.00004 -0.00002 -0.00006 -0.00001 0.00003 0.00002 0.00007 3.46811 2.80473 2.65817 2.67091 2.47762 2.66261 2.92854 2.92573 2.08309 2.08687 2.09471 2.08434 2.89593 2.09152 2.08285 2.58578 2.07080 2.87625 2.87220 2.71399 2.69694 2.66933 2.86208 2.09614 2.08534 2.09520 2.09438 2.07713 2.09621 2.65229 2.06647 2.67694 2.07180 2.09063 2.08578 2.08863 2.65534 2.06564 1.95308 2.21138 2.11618 2.17670 1.80786 1.95541 1.91770 1.97237 1.92046 1.88922 1.80846 1.93380 1.92296 1.94167 1.96428 1.89230 1.80380 1.93225 1.99196 1.92020 1.94330 1.87243 2.11810 1.88370 2.28032 2.28183 1.92007 2.08128 2.05951 2.23779 1.98580 2.06015 2.13682 2.08320 2.07160 2.09290 2.11868 1.93874 1.95611 1.93762 1.88187 1.86008 1.88556 1.91138 1.99573 1.93749 1.87240 1.85305 1.88735 2.08640 2.09810 2.09779 2.13632 2.07477 2.07209 1.94582 1.94133 1.92943 1.88883 1.85307 1.90257 2.06825 2.07759 2.13733 2.05134 2.11827 2.11351 0.29145 -1.79249 2.39664 -2.77369 1.42555 -0.66850 -3.05134 0.04571 0.01857 3.11562 -0.25200 2.89606 2.97257 -0.16256 -3.06630 0.13117 -2.42170 0.80390 -0.49941 1.57913 -2.57639 -2.63069 -0.55215 1.57551 1.55176 -2.65289 -0.52522 0.52458 -1.53084 2.63776 2.64452 0.58910 -1.52548 -1.52467 2.70310 0.58852 -0.36330 2.72815 1.70052 -1.49121 -2.50912 0.58233 3.08928 -0.06782 -0.05927 3.06681 -2.11391 -0.00753 2.10280 1.04099 -3.13581 -1.02548 -2.24916 -0.14750 1.99350 0.87747 2.97913 -1.16306 -3.08108 0.06298 -0.02084 3.12321 3.07358 -0.02271 0.01707 -3.07922 0.01077 -3.13610 -3.13333 0.00299 1.12322 -3.04998 -0.93374 -2.01585 0.09415 2.21038 -3.13767 -0.00274 -0.04136 3.09357 0.00333 3.13353 -3.13300 -0.00280 3.12740 -0.00283 -0.00749 -3.13773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.003229 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.896847e-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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 17 5 7 8 7 10 5 6 19 20 21 22 7 23 24 9 25 12 13 11 14 15 16 26 27 28 29 30 31 17 32 18 33 34 35 36 18 37 1.8354 1.4842 1.4067 1.4134 1.3111 1.409 1.5496 1.5482 1.1023 1.1043 1.1085 1.103 1.5324 1.1068 1.1022 1.3683 1.0958 1.5221 1.5199 1.4362 1.4272 1.4125 1.5145 1.1092 1.1035 1.1087 1.1083 1.0992 1.1093 1.4035 1.0935 1.4166 1.0963 1.1063 1.1037 1.1053 1.4051 1.0931 -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 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 A66 A67 5 5 7 7 5 5 5 6 6 19 2 2 2 4 4 21 4 4 4 7 7 23 2 2 3 2 2 9 8 8 12 3 3 11 10 10 15 9 9 9 26 26 27 9 9 9 29 29 30 10 10 17 11 11 18 11 11 11 34 34 35 1 1 14 15 15 17 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 7 8 8 10 6 19 20 19 20 20 4 21 22 21 22 22 7 23 24 23 24 24 3 6 6 9 25 25 12 13 13 11 14 14 15 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 33 33 34 35 36 35 36 36 14 18 18 17 37 37 111.901 126.7047 121.2496 124.7327 103.5875 112.0338 109.8805 113.0091 110.0324 108.24 103.6171 110.7921 110.1782 111.2572 112.5444 108.4197 103.3526 110.7217 114.1254 110.0261 111.3373 107.2739 121.3559 107.9289 130.6545 130.7404 110.0066 119.252 117.9978 128.2248 113.772 118.0332 122.4381 119.3558 118.6989 119.9144 121.3865 111.0796 112.0822 111.0224 107.8169 106.5773 108.0296 109.5168 114.3526 111.0101 107.2753 106.1705 108.1344 119.537 120.2204 120.1916 122.3997 118.8755 118.7241 111.4884 111.2322 110.5517 108.2214 106.171 109.0041 118.4964 119.0326 122.47 117.5283 121.3714 121.0971 -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 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 8 8 8 5 5 8 8 5 5 7 7 10 10 7 7 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 23 23 24 24 2 2 25 25 8 8 8 13 13 13 8 8 8 12 12 12 3 3 14 14 3 3 11 11 10 10 16 16 10 10 10 15 15 15 10 10 32 32 11 11 33 33 1 1 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 5 5 5 5 5 5 7 7 7 7 8 8 8 8 7 7 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 21 22 4 21 22 3 6 3 6 9 25 9 25 2 6 11 14 2 21 22 2 21 22 2 21 22 7 23 24 7 23 24 7 23 24 2 3 2 3 2 3 12 13 12 13 26 27 28 26 27 28 29 30 31 29 30 31 15 16 15 16 17 32 17 32 18 33 18 33 34 35 36 34 35 36 1 18 1 18 17 37 17 37 15 37 15 16.7059 -102.701 137.3235 -158.9294 81.6637 -38.3118 -174.8477 2.6045 1.0596 178.5118 -14.4073 165.9801 170.3305 -9.282 -175.7136 7.4822 -138.7667 46.0466 -28.6113 90.4764 -147.6135 -150.7272 -31.6396 90.2706 88.9145 -151.9979 -30.0878 30.0458 -87.7355 151.1141 151.5092 33.7279 -87.4225 -87.3739 154.8448 33.6944 -20.7993 156.3326 97.4674 -85.4007 -143.737 33.3949 177.0257 -3.8772 -3.3916 175.7056 -121.1325 -0.4514 120.4619 59.6425 -179.6765 -58.7631 -128.8482 -8.4327 114.2381 50.2807 170.6962 -66.6329 -176.5314 3.6132 -1.1918 178.9528 176.1 -1.3074 0.9746 -176.4328 0.6164 -179.6867 -179.5304 0.1664 64.3758 -174.7289 -53.48 -115.4756 5.4197 126.6686 -179.7742 -0.1536 -2.366 177.2546 0.1907 179.5403 -179.5066 -0.157 179.1878 -0.1637 -0.4308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.62689999999986 AuxInfo=1/0/N:12,13,16,4,6,15,18,5,14,8,9,11,17,10,7,1,3,2/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s10;s9;s9;s10;s11;s11;s1s14;s15s17;s4;s4;s5;s5;s6;s6;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.914917 0.000000 5.149863 2.372557 0.000000 6.913734 2.427034 3.723599 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2.907355 4.124986 2.744313 4.353601 4.808967 2.850210 2.908798 5.000986 6.238359 2.191716 3.465845 7.220603 7.044445 1.093506 3.906941 4.742349 2.170099 3.445172 4.804892 5.014324 4.965874 5.851316 2.388351 2.891489 4.811208 8.138016 6.940028 7.643130 7.569262 6.622141 7.918994 0.000000 4.969092 6.910808 4.601741 7.574943 8.044875 6.266623 5.712922 7.168118 8.430990 3.442843 2.166322 8.753457 9.765195 3.910623 1.096342 2.750980 3.405311 2.168314 8.403878 7.536582 8.728270 8.697216 6.643116 5.680790 6.316414 9.426681 7.929503 9.417279 10.424983 9.791871 10.359770 5.003130 0.000000 6.665550 4.515122 2.925325 5.428536 5.625293 4.648690 3.763311 4.592457 5.753408 2.906837 2.178372 6.101013 7.061061 4.246124 3.260845 1.106314 4.857868 4.501442 6.461777 5.125910 6.543599 5.950358 5.485749 4.322725 3.828960 6.538524 5.390715 7.003863 7.885119 7.203913 7.418674 5.035044 3.475709 0.000000 6.654971 5.919970 3.942161 7.014249 7.168956 6.020343 5.074080 5.829753 6.941130 3.475400 2.173216 7.032741 8.363511 4.642777 2.657919 1.103749 4.848300 4.072473 8.020768 6.822412 7.988354 7.578463 6.679750 5.653047 4.879181 7.538623 6.137678 7.805195 9.059618 8.593924 8.797778 5.613204 2.393883 1.790485 0.000000 6.633056 4.494567 2.719532 6.040432 5.874441 5.136353 3.880026 4.184072 5.244530 2.818765 2.165812 5.309978 6.703861 4.171423 3.312982 1.105269 4.833381 4.531131 7.091973 6.010100 6.613128 6.280981 5.768634 5.095171 3.165893 5.912312 4.426986 6.040748 7.332079 6.999090 7.205107 4.916838 3.575689 1.768233 1.798441 0.000000 2.937576 7.606547 5.361732 7.869026 8.544425 6.378266 6.245487 8.161178 9.480468 3.955090 3.470017 10.046336 10.645000 3.451178 2.194047 4.746234 2.180766 1.093079 8.449458 8.060334 9.009590 9.407382 6.367565 5.746865 7.491249 10.868102 9.362316 10.583139 11.234903 10.458428 11.391408 4.343978 2.512708 5.396976 4.760345 5.448054 0.000000 0.6309843 0.1737712 0.1518745 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 56379 LenC2= 9928 LenP2D= 31529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.98D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1151.11695581034 -1151.18617333744 -0.069217527104 -1151.40704307823 -0.220869740783 -1150.53392255773 0.873120520496 -1151.39710830013 -0.863185742404 -1151.50389546645 -0.106787166313 -1151.50462885165 -0.000733385199 -1151.50476069993 -0.000131848281 -1151.50480399162 -0.000043291696 -1151.50480891314 -0.000004921518 -1151.50504777640 -0.000238863257 -1151.50504811506 -0.000000338666 -1151.50504801769 0.000000097372 -1151.50504816999 -0.000000152293 -1151.50504817844 -0.000000008451 -1151.50504817855 -0.000000000114 -1151.50504817857 -0.000000000024 -1151.50504817859 -0.000000000015 -1151.50504818 18 1.147252848508e+03 -5.426363788457e+03 1.764252050278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65646996e+00 -6.69355086e-01 1.00631022e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 7 7 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 1 1 -0.023941561 0.036485005 0.013931591 -0.003889227 -0.014601953 0.006019144 -0.003041188 -0.002209847 -0.002037801 0.001611812 0.000188726 0.009212634 0.008080669 0.009376665 -0.002478468 -0.010748738 0.000986227 0.002839803 0.008199117 0.005067724 -0.005517169 -0.023634164 0.003400013 0.000773494 0.004530455 -0.002952100 -0.008652969 0.015477611 -0.003733380 -0.001138064 0.000557931 -0.001712093 -0.002125613 -0.000504533 -0.003748498 -0.007072448 0.006315254 0.010477121 0.008163816 0.001594312 0.000575246 0.000855329 -0.003997109 -0.002371544 -0.000940811 0.010105888 -0.004565586 -0.005090145 0.012855811 -0.016473180 -0.005188000 -0.008791841 -0.004400327 -0.002656854 0.000601020 -0.000245993 -0.000790034 0.000445961 -0.000115643 -0.001352580 -0.003895997 -0.006652001 0.003172304 -0.001254086 0.001631934 -0.002629198 0.000727929 -0.001588987 -0.001009101 -0.000307565 0.000938714 -0.002622694 0.001385880 0.002044168 0.006500461 0.006267787 -0.002952167 -0.000136256 -0.004083111 -0.001893999 -0.001372410 0.003867235 0.004663432 -0.002042679 0.002560669 0.000286651 -0.003659051 0.001893240 0.000942182 0.001069476 0.003607570 -0.003110718 0.004634342 0.001930505 0.003367676 0.000677174 -0.001149637 -0.003416281 -0.001522226 0.003372873 -0.003073647 0.003152611 -0.005132957 -0.002449969 -0.001088912 0.002478147 0.000637654 0.000136340 -0.004095962 0.001198771 -0.000015037 0.036485005 0.006897662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1151.51927335331 -1151.51929151702 -0.000018163716 -1151.51929109726 0.000000419759 -1151.51929159468 -0.000000497419 -1151.51929160945 -0.000000014764 -1151.51929161185 -0.000000002403 -1151.51929161195 -0.000000000103 -1151.51929161194 0.000000000010 -1151.51929161 8 1.146624704282e+03 -5.402166444527e+03 1.752459621599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.688087 -14.042334 -13.981865 -9.980262 -9.952843 -9.949025 -9.938500 -9.922377 -9.919136 -9.918396 -9.909734 -9.906921 -9.903441 -9.902233 -9.901531 -9.895115 -9.888343 -9.880946 -9.167117 -6.992715 -6.979199 -6.978982 -0.906120 -0.835530 -0.788850 -0.749238 -0.744605 -0.715574 -0.683403 -0.679249 -0.649244 -0.628928 -0.619197 -0.600656 -0.566469 -0.557748 -0.527586 -0.513825 -0.479157 -0.460481 -0.449096 -0.431594 -0.425032 -0.411678 -0.398575 -0.393341 -0.389996 -0.384801 -0.378677 -0.369535 -0.364090 -0.361115 -0.349344 -0.340615 -0.339914 -0.332478 -0.332092 -0.327526 -0.320902 -0.311638 -0.308785 -0.304417 -0.292356 -0.277894 -0.256568 -0.253531 -0.229239 -0.206851 -0.187981 -0.165198 -0.052292 -0.029322 -0.012369 -0.003342 0.024737 0.067332 0.073642 0.076966 0.096332 0.101504 0.102301 0.107908 0.114586 0.117853 0.123126 0.129017 0.133521 0.144532 0.151046 0.156422 0.159166 0.165532 0.169835 0.171910 0.173731 0.177261 0.182095 0.187303 0.196635 0.198436 0.210223 0.212057 0.219944 0.224882 0.228080 0.233809 0.241738 0.250676 0.258760 0.272585 0.276621 0.279909 0.283108 0.296835 0.298850 0.308500 0.310358 0.322076 0.326721 0.334322 0.337025 0.344649 0.350857 0.357773 0.361357 0.366700 0.369239 0.378837 0.389716 0.392155 0.396763 0.399109 0.405235 0.415117 0.419115 0.424258 0.431517 0.436579 0.448713 0.469993 0.477667 0.480515 0.482896 0.490248 0.509138 0.536815 0.540559 0.551433 0.559856 0.577988 0.595559 0.599183 0.621527 0.628462 0.642818 0.659996 0.671758 0.689774 0.702542 0.712865 0.733011 0.737386 0.759941 0.773253 0.795732 0.839169 0.857751 0.859654 0.872702 0.906833 0.914211 0.927889 0.940931 0.949150 0.962592 0.967592 0.972367 1.015119 1.021516 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 0.74383 1.22403 0.97451 1.01046 1.08504 0.93025 1.79713 1.79070 1.79982 0.22787 0.22850 0.22810 0.85038 0.76705 0.87993 0.86505 0.75294 0.93569 1.15917 0.83106 0.82205 0.71071 0.96316 1.15540 0.96921 0.08288 0.39914 0.10278 1.15948 0.83058 0.85607 0.74526 0.96313 0.96180 1.07168 0.00116 0.29356 0.22973 1.17427 0.81422 0.72199 0.65038 0.83328 0.93143 0.90072 0.05375 0.24386 0.15854 1.17433 0.81423 0.73349 0.63797 0.91822 0.94955 0.76341 0.12443 0.20757 0.05692 1.17423 0.81419 0.72265 0.64943 0.91119 0.93117 0.84385 0.14912 0.22120 0.09403 1.17445 0.81419 0.77331 0.31932 0.83692 0.78261 0.90761 -0.07627 0.17627 0.09685 1.17435 0.81415 0.75498 0.45018 0.93898 0.82929 0.83684 0.04838 0.25430 0.18673 1.17440 0.81417 0.74568 0.38081 0.89356 0.80502 0.86235 -0.06818 0.13883 -0.09960 1.17439 0.81396 0.76285 0.40600 0.83796 0.90047 0.83490 -0.00295 -0.00746 0.14366 1.17439 0.81393 0.75526 0.40651 0.91200 0.86606 0.80017 -0.13637 -0.03493 0.12023 1.17424 0.81431 0.72530 0.73055 0.92542 0.91429 0.87621 0.24397 0.21926 0.15322 1.17421 0.81429 0.72268 0.73913 0.89951 0.91158 0.91534 0.20461 0.22090 0.20613 1.17432 0.81402 0.74846 0.51238 0.89897 0.90438 0.83289 -0.01510 0.21081 0.23589 1.17440 0.81405 0.75346 0.53975 0.91668 0.88599 0.80714 0.05233 0.19625 0.24432 1.17419 0.81430 0.72443 0.72098 0.92356 0.89073 0.91556 0.21888 0.19377 0.22833 1.17452 0.81392 0.74844 0.66798 0.89360 0.79897 0.83504 -0.03275 0.01638 0.18094 1.17435 0.81412 0.75014 0.52280 0.94181 0.86699 0.81569 0.16906 0.04212 0.17048 0.51344 0.25238 0.51382 0.24954 0.51505 0.25973 0.51543 0.23847 0.50994 0.25693 0.50993 0.21983 0.50929 0.21810 0.50779 0.27805 0.51153 0.25649 0.50827 0.27446 0.50761 0.26830 0.51769 0.23015 0.50737 0.26854 0.51307 0.23116 0.51613 0.25068 0.50803 0.26190 0.51224 0.27414 0.50603 0.24989 0.51214 0.23616 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 Cl N N 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 H H -0.091286 -0.195563 -0.112458 -0.482444 -0.380110 -0.511065 0.194743 -0.288194 0.352964 0.136220 0.322757 -0.776769 -0.808386 -0.317017 -0.384379 -0.804730 -0.097041 -0.267563 0.234180 0.236642 0.225223 0.246103 0.233130 0.270245 0.272617 0.214161 0.231983 0.217272 0.224094 0.252153 0.224086 0.255769 0.233186 0.230071 0.213626 0.244082 0.251699 0.00000 1.76848886e+00 -5.16961512e-01 8.78052308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4950 -1.3140 2.2318 5.1878 -113.5165 -115.6409 -107.7783 9.5850 7.0771 3.7894 -1.2046 -3.3290 4.5336 9.5850 7.0771 3.7894 134.3635 -28.3544 -36.4752 27.7459 -41.9816 -38.1018 39.2057 -9.8914 -20.0103 -3.1902 -7033.8708 -1031.7970 -1423.6427 381.9576 66.8180 233.5541 -255.6241 -18.7345 -258.8564 -1421.2655 -1430.7288 -397.1919 -73.1283 11.1629 85.2336 0 -1151.5192916 8.825E-9 2.098E-5 -0.8955656,-2.4750243,3.3705899,7.1261914,5.2616609,2.8173463 C01 [X(C15H19Cl1N2)] 1.7684889 -0.5169615 0.8780523 @ 0.000028279 -0.000041890 -0.000020654 -0.000028692 0.000000255 0.000022676 0.000012551 -0.000035007 -0.000039562 -0.000009496 -0.000010601 0.000051836 0.000015783 0.000019268 -0.000060145 -0.000056438 -0.000023476 0.000015618 0.000056975 0.000026702 0.000004874 -0.000012407 0.000026835 0.000017922 -0.000017493 -0.000008416 -0.000041872 -0.000026741 0.000008406 0.000008075 -0.000000079 -0.000000336 -0.000000092 -0.000006926 -0.000023308 -0.000016891 0.000020977 0.000028493 0.000038924 -0.000022210 -0.000027162 -0.000014279 -0.000013781 0.000038738 0.000016068 0.000022646 -0.000013108 -0.000017996 -0.000024568 0.000074879 0.000042410 0.000031050 -0.000040362 -0.000021640 -0.000005329 0.000005733 -0.000002890 0.000004136 0.000008749 -0.000009125 -0.000008954 -0.000018248 0.000012239 0.000009278 -0.000009396 0.000000710 0.000020718 0.000009261 -0.000000103 0.000009372 0.000004277 -0.000006610 0.000006002 -0.000008957 -0.000002054 0.000008797 0.000005211 0.000001974 -0.000002239 0.000006349 0.000015413 0.000004772 0.000002443 0.000009956 -0.000004757 -0.000009456 -0.000004948 -0.000004983 -0.000006897 -0.000008327 0.000000185 -0.000005166 -0.000000556 0.000016822 0.000005833 -0.000000850 -0.000003906 -0.000001964 -0.000001041 -0.000001725 0.000004414 0.000000976 -0.000007250 0.000001081 0.000007067 -0.000006455 0.000006937 0.000006339 -0.000003911 -0.000000116 -0.000003444 243.62689999999986 AuxInfo=1/0/N:12,13,16,4,6,15,18,5,14,8,9,11,17,10,7,1,3,2/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s10;s9;s9;s10;s11;s11;s1s14;s15s17;s4;s4;s5;s5;s6;s6;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000216524 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H19ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.62689999999986 0 1 AuxInfo=1/0/N:12,13,16,4,6,15,18,5,14,8,9,11,17,10,7,1,3,2/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s10;s9;s9;s10;s11;s11;s1s14;s15s17;s4;s4;s5;s5;s6;s6;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-379.inp" -scrdir="/scratch/" chk=000216524-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 000216524 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 35 14 14 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 1 1 34.9688527 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 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 1.0078250 1.0078250 3 2 2 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 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 (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| 0.000120 0.000040 0.072751 0.017944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.887345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1351.5628259541 226 520 226 70 70 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 37 37 37 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 0 243.62689999999986 AuxInfo=1/0/N:12,13,16,4,6,15,18,5,14,8,9,11,17,10,7,1,3,2/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s10;s9;s9;s10;s11;s11;s1s14;s15s17;s4;s4;s5;s5;s6;s6;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.995316 0.000000 5.275030 2.370031 0.000000 6.897855 2.384810 3.678740 0.000000 7.620776 1.484225 3.633735 1.549644 0.000000 5.403315 2.377877 2.585547 1.548203 2.434255 0.000000 5.692643 1.406701 1.311065 2.416831 2.395682 1.532421 0.000000 7.828812 1.413398 2.823617 3.740875 2.590036 3.732152 2.457509 0.000000 9.088032 2.528720 4.176165 4.622364 3.209310 4.903248 3.767976 1.368337 0.000000 4.128770 3.695454 1.408951 4.498271 4.801179 3.115864 2.410175 4.226369 5.568980 0.000000 4.658754 4.750967 2.439245 5.608468 5.927415 4.334615 3.582811 5.047921 6.346884 1.436212 0.000000 9.951700 3.854756 4.976965 6.056601 4.703799 6.208336 4.905308 2.478784 1.522053 6.286025 6.821648 0.000000 9.945268 3.234424 5.323132 4.775111 3.235374 5.415207 4.619885 2.599212 1.519856 6.715494 7.634579 2.547858 0.000000 2.792280 4.395214 2.485791 4.773831 5.264501 3.233869 3.056973 5.139202 6.449163 1.427180 2.471687 7.293483 7.430989 0.000000 4.109881 6.055339 3.723992 6.674994 7.156728 5.299037 4.795485 6.423599 7.725929 2.450795 1.412547 8.181178 8.998618 2.814297 0.000000 6.173186 4.827970 2.855677 5.966449 6.083495 4.977693 3.975543 4.807229 5.980453 2.554621 1.514536 6.218362 7.369771 3.859392 2.552939 0.000000 1.835425 5.782126 3.750642 6.005399 6.626872 4.464498 4.422289 6.487900 7.801486 2.445765 2.823426 8.562295 8.823807 1.403538 2.412703 4.337926 0.000000 2.801133 6.520574 4.268869 6.875732 7.488533 5.385097 5.167764 7.071501 8.395473 2.862020 2.479213 8.990282 9.557244 2.462070 1.416617 3.867682 1.405118 0.000000 7.169487 3.323345 4.633987 1.102323 2.213186 2.224007 3.369644 4.668279 5.420493 5.334007 6.504672 6.908106 5.326662 5.374069 7.469562 6.982360 6.531066 7.510364 0.000000 7.419006 2.876890 3.997904 1.104341 2.187436 2.188116 2.891019 4.078730 4.946133 4.775052 5.667636 6.288716 5.164467 5.237398 6.740238 5.838725 6.389469 7.083943 1.787942 0.000000 7.766005 2.144713 4.233827 2.208117 1.108511 2.952658 3.023883 3.070746 3.447152 5.354517 6.601361 4.960547 3.148093 5.608740 7.779583 6.887935 6.972794 7.971703 2.430542 3.075012 0.000000 8.654349 2.132793 4.371055 2.220027 1.102959 3.368885 3.235926 2.802856 3.071454 5.608695 6.596645 4.504872 2.858842 6.223322 7.883912 6.531055 7.577023 8.343064 2.790143 2.408083 1.793870 0.000000 4.900406 2.954801 3.090825 2.198739 2.919767 1.106771 2.175975 4.266208 5.364179 3.431343 4.787018 6.690756 5.764259 3.111017 5.600663 5.648996 4.293147 5.429504 2.444205 3.076684 3.037962 3.974065 0.000000 5.003364 3.265209 2.847647 2.237594 3.393663 1.102226 2.189151 4.532149 5.775278 2.949181 3.965737 6.994811 6.388331 3.013347 4.759883 4.701985 4.021578 4.814090 2.802238 2.449871 4.011327 4.197790 1.778855 0.000000 7.480868 2.063564 2.347706 4.352216 3.465776 4.014330 2.530403 1.095816 2.130392 3.659242 4.268809 2.647737 3.564536 4.742189 5.648267 3.901197 5.999880 6.417080 5.357358 4.603573 4.017479 3.755106 4.580539 4.634970 0.000000 10.885697 4.521551 5.771883 6.534917 5.191553 6.869997 5.638822 3.224094 2.182081 7.093908 7.539412 1.109229 2.823141 8.174712 8.919129 6.783050 9.442752 9.810385 7.375942 6.621623 5.525311 4.764566 7.449184 7.616857 3.445987 0.000000 9.531625 3.988084 4.562540 6.285848 5.095473 6.209164 4.775879 2.585946 2.190275 5.760656 6.114217 1.103532 3.510720 6.864253 7.439132 5.404326 8.045858 8.334610 7.230167 6.467430 5.476114 5.021412 6.733554 6.878914 2.276034 1.788084 0.000000 10.339848 4.538791 5.641012 6.756921 5.332842 6.866976 5.582646 3.219198 2.180988 6.907020 7.505963 1.108737 2.815315 7.798051 8.817755 7.004005 9.054324 9.545107 7.529068 7.115053 5.380868 5.207922 7.206107 7.722859 3.409451 1.778048 1.790102 0.000000 10.432576 4.072593 6.010551 5.685449 4.136751 6.226565 5.395663 3.338484 2.159589 7.370241 8.311790 2.727658 1.108310 8.011918 9.647882 8.084024 9.389603 10.160477 6.162908 6.176321 3.830762 3.881285 6.436921 7.243131 4.190131 3.057699 3.758282 2.536271 0.000000 9.516627 2.952589 5.227039 4.052273 2.533138 4.826120 4.309090 2.824843 2.212670 6.571586 7.629280 3.519472 1.099182 7.126773 8.950405 7.545808 8.529976 9.379084 4.445076 4.562110 2.218101 2.249290 5.079993 5.847438 3.901706 3.873572 4.376527 3.792318 1.777665 0.000000 10.822853 3.913574 6.030845 5.213271 3.755354 6.045164 5.312405 3.283699 2.179299 7.437170 8.259325 2.876598 1.109265 8.245893 9.651780 7.846147 9.633820 10.298561 5.749851 5.406575 3.824010 3.066152 6.515370 6.949517 4.193241 2.707303 3.876011 3.263702 1.773017 1.788202 0.000000 2.907355 4.124987 2.744313 4.353601 4.808967 2.850210 2.908799 5.000986 6.238359 2.191715 3.465845 7.220604 7.044446 1.093506 3.906940 4.742348 2.170099 3.445171 4.804892 5.014324 4.965874 5.851316 2.388352 2.891489 4.811208 8.138016 6.940029 7.643131 7.569262 6.622142 7.918994 0.000000 4.969092 6.910809 4.601741 7.574943 8.044875 6.266623 5.712922 7.168118 8.430990 3.442844 2.166323 8.753457 9.765195 3.910624 1.096343 2.750980 3.405311 2.168314 8.403879 7.536582 8.728270 8.697215 6.643117 5.680790 6.316414 9.426682 7.929504 9.417280 10.424983 9.791871 10.359770 5.003130 0.000000 6.665550 4.515122 2.925326 5.428537 5.625293 4.648691 3.763312 4.592457 5.753409 2.906838 2.178372 6.101013 7.061062 4.246124 3.260845 1.106315 4.857868 4.501442 6.461778 5.125910 6.543600 5.950357 5.485749 4.322725 3.828960 6.538524 5.390716 7.003864 7.885119 7.203913 7.418674 5.035044 3.475709 0.000000 6.654971 5.919970 3.942160 7.014249 7.168956 6.020343 5.074080 5.829753 6.941130 3.475400 2.173215 7.032741 8.363511 4.642777 2.657919 1.103748 4.848301 4.072473 8.020768 6.822412 7.988353 7.578462 6.679750 5.653046 4.879181 7.538623 6.137679 7.805196 9.059618 8.593924 8.797777 5.613204 2.393883 1.790485 0.000000 6.633056 4.494567 2.719531 6.040432 5.874440 5.136354 3.880026 4.184072 5.244530 2.818765 2.165812 5.309978 6.703861 4.171423 3.312982 1.105269 4.833381 4.531131 7.091973 6.010100 6.613128 6.280980 5.768634 5.095171 3.165892 5.912312 4.426986 6.040748 7.332078 6.999090 7.205107 4.916838 3.575689 1.768233 1.798442 0.000000 2.937576 7.606547 5.361733 7.869027 8.544426 6.378267 6.245488 8.161178 9.480468 3.955090 3.470018 10.046336 10.645001 3.451179 2.194048 4.746234 2.180766 1.093080 8.449459 8.060335 9.009591 9.407382 6.367566 5.746865 7.491250 10.868102 9.362317 10.583140 11.234903 10.458428 11.391409 4.343978 2.512709 5.396976 4.760345 5.448054 0.000000 C15H19ClN2 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 0 243.62689999999986 AuxInfo=1/0/N:12,13,16,4,6,15,18,5,14,8,9,11,17,10,7,1,3,2/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s10;s9;s9;s10;s11;s11;s1s14;s15s17;s4;s4;s5;s5;s6;s6;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6309843 0.1737712 0.1518745 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= 11325 NPrTT= 56379 LenC2= 9928 LenP2D= 31529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.98D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 213 214 214 214 215 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1151.15448017105 -1151.20920517934 -0.054725008293 -1151.42277356997 -0.213568390628 -1150.57269694626 0.850076623707 -1151.41612031003 -0.843423363761 -1151.51848588698 -0.102365576956 -1151.51910026274 -0.000614375759 -1151.51924528816 -0.000145025423 -1151.51928303429 -0.000037746125 -1151.51928800728 -0.000004972992 -1151.51927799375 0.000010013528 -1151.51927823528 -0.000000241529 -1151.51927813387 0.000000101410 -1151.51927831835 -0.000000184477 -1151.51927833049 -0.000000012143 -1151.51927833086 -0.000000000372 -1151.51927833099 -0.000000000128 -1151.51927833102 -0.000000000030 -1151.51927833 18 1.146624976963e+03 -5.402167246140e+03 1.752460164892e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859067. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 8.09D+02 2.32D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.14D+02 1.74D+00. 111 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 5.54D-01 8.83D-02. 111 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.88D-04 1.88D-03. 66 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 3.79D-08 2.01D-05. 7 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 4.58D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.23D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 519 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.033 -0.302 187.544 8.396 10.604 121.364 569.244 5.408 332.563 16.225 38.149 201.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2762.400S 2017-11-22T09:42:34.000+01:00 -100.68807 -14.04233 -13.98186 -9.98026 -9.95283 -9.94903 -9.93850 -9.92237 -9.91913 -9.91839 -9.90973 -9.90691 -9.90344 -9.90223 -9.90152 -9.89511 -9.88834 -9.88094 -9.16710 -6.99270 -6.97918 -6.97897 -0.90612 -0.83553 -0.78885 -0.74923 -0.74460 -0.71557 -0.68340 -0.67925 -0.64924 -0.62893 -0.61919 -0.60065 -0.56647 -0.55774 -0.52758 -0.51382 -0.47916 -0.46048 -0.44909 -0.43159 -0.42503 -0.41168 -0.39857 -0.39334 -0.38999 -0.38480 -0.37868 -0.36953 -0.36409 -0.36111 -0.34934 -0.34061 -0.33991 -0.33247 -0.33209 -0.32752 -0.32090 -0.31164 -0.30878 -0.30441 -0.29235 -0.27789 -0.25657 -0.25353 -0.22923 -0.20685 -0.18798 -0.16519 -0.05229 -0.02932 -0.01236 -0.00334 0.02474 0.06733 0.07364 0.07697 0.09634 0.10151 0.10230 0.10791 0.11459 0.11787 0.12313 0.12902 0.13352 0.14453 0.15105 0.15642 0.15918 0.16553 0.16984 0.17191 0.17375 0.17725 0.18210 0.18732 0.19664 0.19844 0.21022 0.21206 0.21996 0.22488 0.22807 0.23383 0.24176 0.25068 0.25878 0.27259 0.27662 0.27990 0.28311 0.29684 0.29888 0.30851 0.31037 0.32208 0.32673 0.33431 0.33702 0.34467 0.35086 0.35779 0.36135 0.36670 0.36920 0.37885 0.38971 0.39218 0.39677 0.39911 0.40526 0.41512 0.41912 0.42429 0.43155 0.43658 0.44872 0.47001 0.47768 0.48052 0.48292 0.49026 0.50914 0.53681 0.54057 0.55141 0.55985 0.57800 0.59556 0.59919 0.62154 0.62847 0.64284 0.66004 0.67179 0.68978 0.70254 0.71288 0.73303 0.73738 0.75995 0.77321 0.79577 0.83918 0.85776 0.85966 0.87271 0.90685 0.91422 0.92790 0.94095 0.94916 0.96261 0.96762 0.97236 1.01512 1.02153 1.03387 1.05236 1.07244 1.07737 1.08995 1.09893 1.10688 1.11160 1.13967 1.15322 1.16571 1.18029 1.18828 1.21038 1.21141 1.23652 1.25636 1.30900 1.31904 1.33137 1.36542 1.41143 1.45010 1.50213 1.55788 5.88997 5.92253 5.92600 8.82959 22.30832 22.39686 22.45995 22.53193 22.53505 22.59161 22.60231 22.60466 22.64336 22.65005 22.65692 22.68172 22.70045 22.74473 22.79524 31.51708 31.60562 217.73208 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 Cl N N 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 H H -0.091303 -0.195357 -0.112412 -0.482442 -0.380222 -0.511048 0.194520 -0.288159 0.352921 0.136204 0.322909 -0.776701 -0.808388 -0.317134 -0.384538 -0.804636 -0.096993 -0.267522 0.234186 0.236642 0.225231 0.246130 0.233116 0.270241 0.272654 0.214151 0.231955 0.217257 0.224091 0.252164 0.224085 0.255818 0.233210 0.230037 0.213592 0.244053 0.251689 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 Cl N N C C C C C C C C C C C C C C C -0.091303 -0.195357 -0.112412 -0.011614 0.091139 -0.007691 0.194520 -0.015505 0.352921 0.136204 0.322909 -0.113338 -0.108048 -0.061316 -0.151328 -0.116955 -0.096993 -0.015832 0.00000 -1.80587128e+00 -4.95461620e-01 8.11728285e-01 3.30033050e+02 -3.02072303e-01 1.87543757e+02 8.39628435e+00 1.06043438e+01 1.21363765e+02 -9.5181 -2.6876 -0.0013 -0.0013 0.0017 4.2326 16.8514 42.0707 50.5728 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6701 42.0079 50.5705 60.5348 95.6101 100.6421 115.6695 121.2537 139.3604 142.8651 184.6137 210.4846 213.9084 233.6977 260.4899 280.9311 309.3972 335.5385 347.3030 354.8014 379.2604 445.3780 457.7189 467.0783 478.9444 538.6254 563.1102 609.0380 624.8467 632.3493 679.6505 717.8031 758.0452 781.3605 799.0277 814.2737 846.8845 861.5813 876.4490 889.0603 909.5334 933.4978 944.7275 958.1070 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