Gaussian 09 GINC-KIMIK2032 CBGUSER 000279992 EM64L-G09RevD.01 22-Mar-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 404.0139999999997 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,9,10,7,8,12,11,5,6,1,2,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:42BrBrNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s5;s2s6;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32346.inp" -scrdir="/scratch/" chk=000279992.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 000279992 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 79 79 14 14 12 12 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 1 1 1 78.9183361 78.9183361 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 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 1.0078250 3 3 2 2 0 0 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 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 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 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 9 10 5 6 11 7 8 12 7 9 23 8 10 24 25 26 27 28 29 30 31 32 13 14 15 16 17 33 18 34 19 35 20 36 21 37 21 38 22 39 22 40 41 42 1.9602 1.964 1.488 1.4917 1.4219 1.4979 1.4852 1.4358 1.5449 1.5399 1.1319 1.5463 1.5375 1.1287 1.1181 1.1153 1.1177 1.1183 1.1054 1.1065 1.1063 1.1045 1.4147 1.4137 1.4135 1.4114 1.3937 1.0881 1.3945 1.0878 1.3951 1.0863 1.3938 1.0912 1.3983 1.0907 1.3976 1.0907 1.3978 1.0901 1.3982 1.0901 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 6 7 7 8 3 3 3 7 7 9 3 3 3 8 8 10 4 4 4 5 5 25 4 4 4 6 6 27 1 1 1 5 5 29 2 2 2 6 6 31 3 3 13 4 4 15 11 11 17 11 11 18 12 12 19 12 12 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 22 22 22 6 11 11 8 12 12 7 9 23 9 23 23 8 10 24 10 24 24 5 25 26 25 26 26 6 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 13 14 14 15 16 16 17 33 33 18 34 34 19 35 35 20 36 36 21 37 37 21 38 38 22 39 39 22 40 40 18 41 41 20 42 42 117.0626 119.4943 119.5025 112.8782 114.675 118.0642 110.3043 111.3411 106.6747 112.3529 106.9828 108.9174 111.2505 107.1349 109.4509 112.1143 107.4688 109.4026 114.4555 106.5487 111.3935 108.8242 108.2216 107.123 115.0642 110.8334 106.2241 109.3454 109.4154 105.4777 110.8423 106.8058 107.0681 111.791 112.0532 108.014 110.5839 107.0073 107.3388 111.6975 112.4049 107.5458 120.3044 120.5472 119.0621 119.1896 121.6507 118.8975 119.9417 120.9819 119.0708 119.9248 121.1294 118.9454 119.9912 121.0091 118.9769 120.2798 120.4103 119.3098 120.9108 119.3363 119.7528 120.9313 119.291 119.7777 120.8727 119.3692 119.758 120.6825 119.4482 119.8688 119.2282 120.3674 120.4044 119.2748 120.3693 120.3556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 3 3 3 9 9 9 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 10 10 10 24 24 24 3 3 3 8 8 8 24 24 24 3 3 14 14 3 3 13 13 4 4 16 16 4 4 15 15 11 11 33 33 11 11 34 34 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 7 9 23 7 9 23 8 10 24 8 10 24 13 14 13 14 5 25 26 5 25 26 6 27 28 6 27 28 15 16 15 16 4 25 26 4 25 26 4 25 26 1 29 30 1 29 30 1 29 30 4 27 28 4 27 28 4 27 28 2 31 32 2 31 32 2 31 32 17 33 17 33 18 34 18 34 19 35 19 35 20 36 20 36 21 37 21 37 21 38 21 38 22 39 22 39 22 40 22 40 18 41 18 41 17 41 17 41 20 42 20 42 19 42 19 42 -39.1765 86.2684 -155.0212 163.2548 -71.3002 47.4101 -11.9194 110.9399 -130.5343 145.6473 -91.4934 27.0325 -14.983 168.4264 -172.0022 11.4072 -17.1852 -137.5113 105.9833 -156.2806 83.3934 -33.1121 -36.8362 -161.5339 84.3805 100.7643 -23.9334 -138.019 -35.8032 150.146 -172.6715 13.2777 56.0563 175.1095 -68.8053 -68.8127 50.2405 166.3258 171.7078 -69.239 46.8462 159.4055 40.3679 -81.0513 -76.2975 164.6649 43.2457 42.0472 -76.9904 161.5904 53.0525 178.5249 -66.4112 -66.8975 58.5749 173.6388 172.851 -61.6766 53.3872 161.4366 42.3783 -78.6184 -76.2413 164.7004 43.7037 42.8794 -76.1789 162.8244 -176.2789 2.8558 0.362 179.4967 176.3349 -3.4432 -0.2977 179.9242 -174.3385 3.9065 -0.1225 178.1225 174.1781 -5.6757 0.1103 -179.7434 -0.3128 179.7825 -179.464 0.6313 0.1828 -179.8302 179.9657 -0.0473 -0.1482 179.7404 -178.4287 1.4599 0.1726 179.9174 -179.972 -0.2272 0.192 -179.8817 -179.9037 0.0225 -0.1264 179.9474 179.8866 -0.0396 0.4284 -179.7673 -179.4597 0.3446 -0.4402 179.7555 179.816 0.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 252 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 42 42 42 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= 14535 NPrTT= 72123 LenC2= 13083 LenP2D= 41806. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 262 RedAO= T EigKep= 7.05D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00246 0.00323 0.00392 0.00666 0.00825 0.00978 0.01474 0.01772 0.01859 0.01906 0.01947 0.01995 0.02043 0.02083 0.02094 0.02115 0.02116 0.02127 0.02130 0.02134 0.02140 0.02142 0.02145 0.02147 0.02152 0.02498 0.03463 0.03537 0.04336 0.04698 0.04806 0.05259 0.05328 0.05485 0.05548 0.05605 0.05627 0.05923 0.06175 0.06393 0.09073 0.09118 0.09290 0.10081 0.13319 0.14894 0.15476 0.15658 0.15849 0.15991 0.15999 0.16000 0.16000 0.16000 0.16001 0.16018 0.16041 0.16066 0.16096 0.16121 0.16291 0.16347 0.17430 0.19407 0.21699 0.21885 0.22000 0.22004 0.22137 0.22240 0.22362 0.23220 0.23610 0.24266 0.25094 0.25815 0.26930 0.27169 0.28619 0.28869 0.30048 0.30560 0.30824 0.31636 0.31654 0.31749 0.31968 0.32054 0.32736 0.33034 0.33063 0.33137 0.33206 0.33888 0.34513 0.34734 0.34737 0.34798 0.34810 0.35030 0.35080 0.35247 0.35279 0.35478 0.38599 0.39919 0.40916 0.41266 0.42185 0.42541 0.43043 0.44354 0.45031 0.45461 0.46017 0.46111 0.46439 0.46611 0.51386 RFO step: Lambda=-3.20515957D-07. 1 2 0.00086047 0.00000059 0.00000123 0.00000116 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 R40 R41 R42 R43 R44 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.84999 3.84982 2.79538 2.79557 2.67979 2.77949 2.77912 2.66299 2.91443 2.92898 2.09130 2.91421 2.92888 2.09134 2.08892 2.10337 2.08892 2.10367 2.07720 2.07819 2.07715 2.07830 2.70026 2.70023 2.70025 2.70012 2.66388 2.06749 2.66390 2.06748 2.66341 2.06789 2.66365 2.06784 2.67004 2.07093 2.67001 2.07095 2.67161 2.07150 2.67132 2.07155 2.06817 2.06857 2.06454 2.10934 2.10931 2.05795 2.11282 2.11239 1.93953 1.90915 1.89975 1.96082 1.85769 1.89494 1.93987 1.90880 1.90015 1.96021 1.85798 1.89493 1.95397 1.91232 1.95657 1.87093 1.89550 1.87074 1.95322 1.91252 1.95710 1.87117 1.89613 1.86987 1.93379 1.82794 1.83085 1.95204 1.96791 1.94243 1.93360 1.82786 1.83115 1.95238 1.96780 1.94216 2.11383 2.11361 2.05575 2.11186 2.11247 2.05885 2.10730 2.11305 2.06279 2.10726 2.11304 2.06284 2.10589 2.10371 2.07330 2.10576 2.10443 2.07273 2.11375 2.07389 2.09552 2.11379 2.07387 2.09550 2.11276 2.07666 2.09371 2.11289 2.07649 2.09376 2.06850 2.10735 2.10734 2.07017 2.10652 2.10649 -0.46117 1.71380 -2.50148 2.68295 -1.42527 0.64263 -0.45886 1.71530 -2.49997 2.68021 -1.42881 0.63910 0.06880 -3.07248 -3.07021 0.07170 -0.46430 -2.53756 1.67097 2.66884 0.59558 -1.47908 -0.46898 -2.54220 1.66694 2.68106 0.60784 -1.46620 0.23405 -2.90981 -2.91626 0.22307 0.94802 3.04560 -1.22171 -1.19749 0.90010 2.91597 3.01388 -1.17172 0.84416 2.79060 0.75824 -1.44654 -1.33009 2.92074 0.71596 0.71970 -1.31266 2.76575 0.94920 3.04674 -1.22114 -1.19565 0.90189 2.91719 3.01590 -1.16974 0.84556 2.79102 0.75867 -1.44594 -1.32992 2.92091 0.71630 0.71985 -1.31250 2.76608 -3.13806 0.01451 0.00323 -3.12738 -3.13886 0.01352 0.00304 -3.12777 -3.13878 0.02880 0.00501 -3.11059 -3.13677 0.02987 0.00263 -3.11392 -0.00635 -3.14034 3.12457 -0.00942 -0.00638 -3.14029 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-0.00081 0.00102 0.00140 -0.00003 0.00000 0.00011 0.00014 -0.00002 -0.00003 -0.00001 -0.00001 0.00011 0.00019 0.00033 0.00042 -0.00044 -0.00007 -0.00082 -0.00045 0.00008 0.00006 0.00004 0.00003 -0.00005 -0.00004 -0.00005 -0.00003 0.00049 0.00000 0.00040 -0.00008 -0.00032 0.00016 -0.00070 -0.00022 3.84999 3.85000 2.79547 2.79552 2.67992 2.77937 2.77926 2.66307 2.91446 2.92899 2.09126 2.91421 2.92893 2.09127 2.08893 2.10346 2.08898 2.10363 2.07718 2.07820 2.07719 2.07827 2.70032 2.70031 2.70018 2.70009 2.66392 2.06749 2.66394 2.06749 2.66348 2.06796 2.66366 2.06792 2.67007 2.07095 2.67004 2.07096 2.67163 2.07153 2.67147 2.07156 2.06819 2.06858 2.06439 2.10943 2.10936 2.05803 2.11272 2.11241 1.93945 1.90913 1.89979 1.96059 1.85788 1.89506 1.93995 1.90867 1.90008 1.96041 1.85789 1.89491 1.95354 1.91222 1.95693 1.87114 1.89568 1.87053 1.95327 1.91232 1.95709 1.87112 1.89623 1.87000 1.93381 1.82798 1.83110 1.95212 1.96770 1.94228 1.93376 1.82795 1.83121 1.95223 1.96786 1.94196 2.11377 2.11371 2.05571 2.11196 2.11228 2.05894 2.10731 2.11299 2.06284 2.10729 2.11300 2.06285 2.10585 2.10372 2.07333 2.10576 2.10416 2.07300 2.11376 2.07391 2.09549 2.11378 2.07390 2.09548 2.11276 2.07660 2.09376 2.11284 2.07648 2.09381 2.06850 2.10735 2.10734 2.07018 2.10649 2.10652 -0.46157 1.71303 -2.50209 2.68221 -1.42638 0.64168 -0.45880 1.71559 -2.49980 2.68061 -1.42819 0.63961 0.06868 -3.07263 -3.07067 0.07121 -0.46565 -2.53883 1.66980 2.67011 0.59693 -1.47762 -0.46784 -2.54090 1.66824 2.67958 0.60653 -1.46752 0.23138 -2.91020 -2.91622 0.22538 0.94901 3.04635 -1.22101 -1.19625 0.90110 2.91692 3.01499 -1.17085 0.84497 2.78924 0.75677 -1.44771 -1.33173 2.91899 0.71452 0.71823 -1.31424 2.76447 0.94878 3.04607 -1.22165 -1.19612 0.90117 2.91664 3.01539 -1.17050 0.84496 2.79004 0.75758 -1.44669 -1.33073 2.91998 0.71572 0.71904 -1.31343 2.76549 -3.13814 0.01430 0.00318 -3.12757 -3.13876 0.01360 0.00311 -3.12772 -3.13743 0.02993 0.00415 -3.11167 -3.13795 0.02907 0.00365 -3.11252 -0.00638 -3.14033 3.12468 -0.00928 -0.00641 -3.14031 3.12472 -0.00918 -0.00801 -3.13800 3.10826 -0.02173 -0.00782 -3.13801 3.10880 -0.02140 0.00312 -3.13847 3.13698 -0.00461 0.00325 -3.13835 3.13706 -0.00454 0.00387 -3.13775 3.13375 -0.00787 0.00402 -3.13754 3.13410 -0.00746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000025 0.004589 0.000860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.756974e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 9 10 5 6 11 7 8 12 7 9 23 8 10 24 25 26 27 28 29 30 31 32 13 14 15 16 17 33 18 34 19 35 20 36 21 37 21 38 22 39 22 40 41 42 2.0373 2.0372 1.4793 1.4794 1.4181 1.4708 1.4706 1.4092 1.5423 1.5499 1.1067 1.5421 1.5499 1.1067 1.1054 1.1131 1.1054 1.1132 1.0992 1.0997 1.0992 1.0998 1.4289 1.4289 1.4289 1.4288 1.4097 1.0941 1.4097 1.0941 1.4094 1.0943 1.4095 1.0943 1.4129 1.0959 1.4129 1.0959 1.4138 1.0962 1.4136 1.0962 1.0944 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 6 7 7 8 3 3 3 7 7 9 3 3 3 8 8 10 4 4 4 5 5 25 4 4 4 6 6 27 1 1 1 5 5 29 2 2 2 6 6 31 3 3 13 4 4 15 11 11 17 11 11 18 12 12 19 12 12 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 22 22 22 6 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 3 3 3 9 9 9 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 10 10 10 24 24 24 3 3 3 8 8 8 24 24 24 3 3 14 14 3 3 13 13 4 4 16 16 4 4 15 15 11 11 33 33 11 11 34 34 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 7 9 23 7 9 23 8 10 24 8 10 24 13 14 13 14 5 25 26 5 25 26 6 27 28 6 27 28 15 16 15 16 4 25 26 4 25 26 4 25 26 1 29 30 1 29 30 1 29 30 4 27 28 4 27 28 4 27 28 2 31 32 2 31 32 2 31 32 17 33 17 33 18 34 18 34 19 35 19 35 20 36 20 36 21 37 21 37 21 38 21 38 22 39 22 39 22 40 22 40 18 41 18 41 17 41 17 41 20 42 20 42 19 42 19 -26.4229 98.1936 -143.3245 153.7216 -81.6619 36.8201 -26.2908 98.2796 -143.2375 153.5647 -81.865 36.618 3.9418 -176.0403 -175.91 4.1079 -26.6024 -145.3916 95.7393 152.9133 34.1241 -84.7449 -26.8706 -145.6573 95.5089 153.6135 34.8268 -84.007 13.41 -166.7198 -167.0894 12.7808 54.3173 174.5002 -69.9989 -68.6112 51.5717 167.0726 172.6828 -67.1344 48.3665 159.8893 43.4438 -82.8808 -76.2083 167.3461 41.0216 41.2359 -75.2096 158.4658 54.3851 174.5656 -69.9664 -68.5057 51.6747 167.1428 172.7984 -67.0212 48.4469 159.9136 43.4684 -82.8464 -76.1988 167.356 41.0412 41.2446 -75.2006 158.4846 -179.7977 0.8316 0.1849 -179.1857 -179.8432 0.7747 0.1741 -179.208 -179.839 1.6504 0.2869 -178.2237 -179.7235 1.7117 0.1506 -178.4143 -0.3638 -179.9281 179.0246 -0.5397 -0.3657 -179.9251 179.0339 -0.5256 -0.4651 -179.805 178.0712 -1.2688 -0.4227 -179.7907 178.1679 -1.2002 0.1743 -179.8249 179.7332 -0.266 0.1889 -179.812 179.7429 -0.2579 0.194 -179.7803 179.5275 -0.4467 0.2486 -179.7772 179.6105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 404.0139999999997 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,9,10,7,8,12,11,5,6,1,2,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:42BrBrNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s5;s2s6;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.977812 0.000000 4.213341 4.182962 0.000000 4.379234 4.340609 2.978511 0.000000 2.891596 5.277721 1.488044 2.558613 0.000000 5.169711 2.888719 1.491659 2.557852 2.541465 0.000000 3.483817 5.090252 2.489259 1.497922 1.544893 2.860920 0.000000 4.831399 3.475162 2.507604 1.485189 2.746612 1.546297 2.485832 0.000000 1.960164 6.175895 2.500650 3.170146 1.539873 3.318230 2.562689 3.147847 0.000000 6.323647 1.964048 2.437275 3.149761 3.489881 1.537492 3.427239 2.558300 4.624193 0.000000 4.750189 4.849300 1.421871 4.390259 2.513835 2.517088 3.806089 3.758772 3.163024 3.283311 0.000000 5.595570 4.339258 4.115703 1.435758 3.811791 3.486865 2.469988 2.504712 4.575846 3.504673 5.527471 0.000000 4.413304 6.227693 2.460320 5.251565 2.887980 3.815296 4.342303 4.869062 3.319786 4.557876 1.414719 6.441377 0.000000 6.066716 4.497907 2.462449 5.248703 3.808393 2.886951 4.947026 4.317147 4.364684 3.397642 1.413731 6.270585 2.437852 0.000000 5.811015 5.524005 4.991434 2.457420 4.399475 4.661630 2.866358 3.797695 5.221637 4.553592 6.383951 1.413501 7.101156 7.274954 0.000000 6.830501 3.748914 4.857258 2.485980 4.894302 3.839360 3.739318 2.891753 5.609756 3.607411 6.197393 1.411389 7.296435 6.671184 2.432723 0.000000 5.519547 7.094467 3.731068 6.611780 4.279992 4.947469 5.731960 6.116036 4.570841 5.583929 2.431481 7.787272 1.393712 2.797228 8.465653 8.575453 0.000000 6.899838 5.655544 3.732913 6.610088 4.941639 4.280892 6.198422 5.691606 5.369921 4.696466 2.431106 7.648859 2.796758 1.394512 8.611249 8.056704 2.411804 0.000000 7.154842 6.095280 6.257049 3.734604 5.767584 5.790437 4.242984 4.936704 6.611563 5.443888 7.636123 2.432194 8.400231 8.435077 1.395060 2.793026 9.743875 9.774543 0.000000 7.998047 4.564725 6.151487 3.753994 6.150288 5.157492 4.870868 4.285400 6.919482 4.688715 7.482031 2.432784 8.564341 7.924522 2.797439 1.393784 9.838300 9.293589 2.412488 0.000000 6.678865 6.864107 4.238762 7.206820 5.144167 5.147612 6.540293 6.473556 5.467449 5.654564 2.818258 8.327360 2.428959 2.429275 9.150622 8.921673 1.398283 1.397564 10.376217 10.176242 0.000000 8.150241 5.694126 6.763099 4.251079 6.528074 6.007632 5.083923 5.144717 7.359616 5.510096 8.128142 2.818968 9.064729 8.731864 2.429220 2.426211 10.376223 10.090805 1.397762 1.398211 10.851368 0.000000 2.893316 6.029887 2.112328 3.490027 1.131858 3.429083 2.165474 3.835117 2.186878 4.121065 2.684306 4.581723 2.553293 4.077754 4.914803 5.745918 3.883617 5.008787 6.244867 6.912665 4.945025 7.135652 0.000000 5.732029 2.901851 2.149506 3.487873 3.346109 1.128721 3.898947 2.170920 3.782973 2.188813 2.628890 4.421165 3.996796 2.515522 5.683315 4.557289 4.918923 3.828022 6.770422 5.865518 4.864639 6.858771 4.217493 0.000000 2.984273 6.140795 3.446305 2.109034 2.179812 3.909345 1.118108 3.303687 2.725237 4.535769 4.661099 2.892249 4.964733 5.896446 2.879171 4.273363 6.343603 7.089458 4.235096 5.275299 7.292739 5.271487 2.545689 4.889859 0.000000 4.298843 5.001679 2.794454 2.169433 2.169821 3.191308 1.115293 3.145532 3.497023 3.257880 4.018866 2.604149 4.531688 5.100358 2.719088 3.820041 5.866218 6.312054 3.956718 4.775015 6.648837 4.840019 2.381725 4.306502 1.796760 0.000000 5.866940 3.021077 3.466139 2.153104 3.855284 2.187552 3.436182 1.117718 4.212263 2.793107 4.623919 2.611755 5.840412 4.929754 4.019703 2.415396 7.021544 6.293160 4.924079 3.743462 7.226974 4.827160 4.926597 2.506136 4.203728 3.964770 0.000000 4.335180 4.365155 2.813685 2.093935 2.838379 2.188920 2.903761 1.118331 2.648968 3.515931 3.881428 3.301072 4.852284 4.486230 4.494616 3.752845 6.060919 5.775295 5.687123 5.126170 6.464129 5.960628 3.967784 2.451653 3.486387 3.806377 1.779636 0.000000 2.513392 6.415167 2.648696 4.059826 2.203844 3.554454 3.516246 3.699178 1.105413 4.937131 2.805079 5.486960 2.811258 3.877281 6.237772 6.403060 3.872336 4.695310 7.622269 7.756689 4.705235 8.300173 2.659795 3.728447 3.799245 4.349189 4.707706 3.101161 0.000000 2.517892 5.970843 2.960549 2.793009 2.207952 3.280728 2.724827 2.656864 1.106501 4.672783 3.813395 4.190706 4.241497 4.826255 4.971571 5.095931 5.471047 5.931061 6.315783 6.413186 6.215993 6.945971 3.110457 3.662531 2.852758 3.800344 3.589217 1.891368 1.789635 0.000000 6.670285 2.520430 2.572288 4.048707 3.785938 2.201266 3.991405 3.513339 5.020178 1.106331 2.989050 4.452164 4.172437 2.929332 5.348089 4.641262 5.024565 4.064566 6.227437 5.637734 4.993700 6.361628 4.162505 2.656399 5.097888 3.657061 3.856981 4.362699 5.188894 5.276764 0.000000 6.276125 2.523949 2.872315 2.774558 3.515093 2.208671 3.009998 2.726610 4.791728 1.104477 3.937069 2.785977 5.049958 4.313418 3.640960 3.011955 6.180189 5.602048 4.457567 3.965813 6.426584 4.602462 4.066982 3.114187 4.050592 2.599512 2.972743 3.798126 5.315992 4.837741 1.783417 0.000000 3.589747 6.775946 2.708905 5.079325 2.538373 4.184534 3.957097 4.981791 2.910078 4.968872 2.184067 6.277268 1.088083 3.433153 6.761751 7.299385 2.144770 3.884587 8.088104 8.538755 3.405683 8.896357 1.896808 4.573032 4.371173 4.173165 6.042660 4.921754 2.597847 3.967627 4.702474 5.257488 0.000000 6.617689 3.584649 2.715401 5.076888 4.178312 2.534652 5.071279 3.972740 4.773381 2.874521 2.184464 5.964948 3.433968 1.087767 7.088656 6.144086 3.884728 2.143873 8.158034 7.359184 3.404633 8.286475 4.654226 1.923492 6.099051 5.219721 4.361716 4.256116 4.409795 5.018497 2.531779 3.923595 4.350462 0.000000 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2.539862 0.000000 3.541877 5.042134 2.492249 1.470842 1.542251 2.810163 0.000000 5.042098 3.540737 2.492519 1.470645 2.809931 1.542135 2.520182 0.000000 2.037325 6.341983 2.472371 3.111254 1.549950 3.411687 2.568778 3.286691 0.000000 6.342746 2.037236 2.472101 3.108505 3.412163 1.549898 3.287000 2.568108 4.648434 0.000000 4.878177 4.879322 1.418082 4.326920 2.520099 2.520164 3.784600 3.784222 3.241524 3.243116 0.000000 5.090077 5.095253 4.318016 1.409191 3.778296 3.779882 2.507523 2.507045 4.178552 4.183393 5.736095 0.000000 4.499432 6.274150 2.479295 5.211103 2.916767 3.834966 4.369585 4.916500 3.346369 4.537490 1.428918 6.588463 0.000000 6.272726 4.501020 2.479128 5.210522 3.834837 2.916612 4.916916 4.368951 4.535577 3.348204 1.428903 6.589352 2.446874 0.000000 5.301636 6.070786 5.201188 2.470185 4.394091 4.881942 2.918575 3.811308 4.881670 5.046083 6.588226 1.428909 7.278461 7.552213 0.000000 6.063374 5.307629 5.199922 2.470550 4.879018 4.394634 3.811320 2.917328 5.039009 4.886267 6.586231 1.428841 7.548936 7.277373 2.449102 0.000000 5.650482 7.134260 3.767112 6.587911 4.325879 4.986745 5.763254 6.185758 4.653881 5.564875 2.467409 7.976575 1.409662 2.816045 8.676623 8.903159 0.000000 7.132366 5.652546 3.766994 6.587455 4.986683 4.325719 6.186355 5.762481 5.562582 4.656067 2.467378 7.977299 2.815992 1.409677 8.906583 8.675021 2.428740 0.000000 6.381212 7.038411 6.577536 3.756909 5.777750 6.156719 4.322965 4.965565 6.134181 6.272054 7.975802 2.466200 8.675502 8.906550 1.409416 2.818048 10.076979 10.275753 0.000000 7.027287 6.391553 6.576640 3.757190 6.153343 5.779486 4.965700 4.322123 6.262695 6.141766 7.974277 2.466158 8.903049 8.675591 2.817908 1.409544 10.272194 10.076483 2.431262 0.000000 6.886298 6.888413 4.288192 7.197030 5.204238 5.204172 6.561092 6.560351 5.631491 5.633845 2.870111 8.606203 2.457972 2.458003 9.423757 9.421094 1.412922 1.412909 10.821541 10.819366 0.000000 7.181896 7.194581 7.185383 4.276563 6.549486 6.552437 5.190524 5.190057 6.750334 6.760097 8.603457 2.867372 9.420389 9.422532 2.457798 2.457864 10.818762 10.820606 1.413754 1.413602 11.473561 0.000000 2.935617 5.968418 2.114380 3.412560 1.106668 3.379803 2.137569 3.858912 2.172480 3.962841 2.666843 4.604320 2.604496 4.045765 4.965877 5.821151 3.934952 5.000914 6.345637 7.031652 4.976480 7.273569 0.000000 5.967828 2.935297 2.114774 3.412145 3.379663 1.106690 3.859136 2.137706 3.961963 2.172443 2.666301 4.605194 4.045162 2.603414 5.823305 4.965460 5.000031 3.933716 7.034076 6.346230 4.975347 7.275380 4.205887 0.000000 3.003074 6.095327 3.419142 2.115273 2.146746 3.869316 1.105406 3.376419 2.707770 4.381078 4.620336 2.656154 4.957111 5.861231 2.644957 3.996741 6.344193 7.068753 3.953114 4.955736 7.293836 4.956970 2.476450 4.878977 0.000000 4.358936 4.802726 2.815747 2.152746 2.170882 3.065074 1.113058 3.109173 3.507016 2.996637 3.959220 3.023159 4.565608 4.974756 3.164551 4.373313 5.881345 6.204182 4.536749 5.442086 6.607522 5.528280 2.374452 4.168587 1.785468 0.000000 6.095474 3.002165 3.419517 2.115251 3.869630 2.146826 3.377617 1.105407 4.380599 2.707947 4.620078 2.658992 5.860961 4.956411 3.999808 2.647557 7.068202 6.343277 4.959578 3.956687 7.293009 4.961079 4.879511 2.475983 4.208854 3.779477 0.000000 4.800451 4.358863 2.816371 2.153067 3.063719 2.171368 3.107912 1.113213 2.994661 3.507086 3.958492 3.017870 4.973419 4.564991 4.368380 3.157440 6.202616 5.880334 5.435632 4.528949 6.606134 5.520537 4.167266 2.375773 3.776211 3.922468 1.785023 0.000000 2.549120 6.660191 2.631160 4.011452 2.208717 3.701931 3.520565 3.860946 1.099206 5.026239 2.930140 5.155521 2.821682 4.137634 5.949492 5.907237 3.963605 4.977176 7.203626 7.172505 4.925777 7.758701 2.633932 3.993903 3.768465 4.354800 4.931093 3.421206 0.000000 2.551923 6.240123 2.950831 2.747985 2.220410 3.440277 2.728091 2.857121 1.099729 4.780042 3.924668 3.611000 4.279271 5.064031 4.473073 4.240000 5.572899 6.189162 5.612487 5.434094 6.423925 6.040141 3.086522 3.919004 2.832322 3.804813 3.864250 2.327598 1.815379 0.000000 6.661620 2.548959 2.631225 4.009097 3.702985 2.208894 3.861479 3.520182 5.026875 1.099180 2.932947 5.160341 4.140914 2.824978 5.914794 5.953899 4.981067 3.967403 7.182506 7.211229 4.929797 7.768891 3.995466 2.634077 4.932193 3.422733 3.768607 4.355283 5.256914 5.362694 0.000000 6.241096 2.552131 2.950193 2.744345 3.440593 2.220334 2.857201 2.727274 4.780110 1.099788 3.926178 3.617367 5.066030 4.281125 4.248891 4.479553 6.191696 5.575314 5.445871 5.622485 6.426579 6.052598 3.919702 3.086537 3.864815 2.329749 2.833066 3.804319 5.362198 4.885937 1.815240 0.000000 3.568426 6.857162 2.740373 5.054692 2.578074 4.212364 4.033387 5.032937 2.821398 4.983229 2.202804 6.352631 1.094066 3.452389 6.898786 7.399821 2.154345 3.909397 8.272911 8.693957 3.432636 9.096817 2.036956 4.611967 4.396834 4.318158 6.067416 5.052485 2.403872 3.877684 4.722669 5.318618 0.000000 6.855940 3.569903 2.740094 5.053622 4.212141 2.577790 5.033208 4.032744 4.981500 2.822855 2.202782 6.354313 3.452387 1.094063 7.403844 6.898915 3.909450 2.154388 8.698837 8.274798 3.432675 9.100847 4.612340 2.035778 6.067450 5.053982 4.396054 4.318011 4.719756 5.316825 2.406402 3.879149 4.381998 0.000000 4.953268 6.296574 5.034440 2.723787 4.083257 4.963314 2.588920 4.171383 4.745959 5.011131 6.342403 2.197275 6.891843 7.390824 1.094281 3.450674 8.267251 8.685972 2.160902 3.911585 9.091119 3.437176 4.428350 6.000806 2.150939 2.605416 4.534604 4.805810 5.823858 4.578812 5.727535 4.138328 6.438295 7.357246 0.000000 6.292321 4.955011 5.032777 2.725120 4.961052 4.082270 4.171818 2.587518 5.006274 4.747352 6.339335 2.197630 7.386997 6.888745 3.450957 1.094252 8.681592 8.263475 3.911723 2.160641 9.086778 3.436952 5.999040 4.426312 4.533051 4.809547 2.151605 2.599675 5.721813 4.132555 5.825012 4.581731 7.353427 6.435923 4.373671 0.000000 5.756948 8.189052 4.639845 7.338209 4.943467 5.953091 6.392649 7.062889 5.121150 6.548068 3.450920 8.693330 2.162814 3.911846 9.297369 9.673453 1.095889 3.427361 10.686836 11.014689 2.179162 11.491209 4.394626 6.026501 6.829719 6.524353 8.000017 7.034670 4.396677 6.106432 5.967473 7.093546 2.454870 5.005331 8.817746 9.504015 0.000000 8.187120 5.759162 4.639690 7.337494 5.953006 4.943243 7.063485 6.391818 6.545740 5.123261 3.450893 8.694542 3.911801 2.162819 9.677542 9.296360 3.427364 1.095898 11.019364 10.687359 2.179145 11.494346 6.027357 4.393306 8.000548 7.036459 6.828639 6.523493 5.963577 7.090923 4.400239 6.108865 5.005287 2.454913 9.508724 8.814101 4.342108 0.000000 6.816885 7.875405 7.330650 4.632257 6.425454 7.022734 4.950294 5.929610 6.825875 7.036526 8.695776 3.451437 9.299998 9.679796 2.164572 3.914174 10.690953 11.021600 1.096190 3.429108 11.497901 2.179043 6.848683 7.957069 4.438890 5.032456 5.972663 6.434259 7.918088 6.402578 7.873705 6.128200 8.825597 9.524550 2.467704 5.007905 11.238651 11.794711 0.000000 7.863628 6.827148 7.329129 4.632626 7.018848 6.426552 5.929564 4.949152 7.026471 6.832915 8.693181 3.451365 9.675039 9.298901 3.914066 2.164604 11.016518 10.689025 3.429182 1.096219 11.494132 2.178961 7.954086 6.848510 5.968861 6.440370 4.441918 5.024407 7.862615 6.115860 7.925113 6.412045 9.518522 8.826470 5.007793 2.467119 11.788414 11.237736 4.342365 0.000000 7.795438 7.797694 5.382618 8.291456 6.271281 6.271190 7.638063 7.637267 6.643738 6.646146 3.964537 9.700629 3.450475 3.450492 10.509936 10.507128 2.185184 2.185162 11.909749 11.907420 1.094426 12.567985 5.986294 5.985095 8.347746 7.659550 8.346807 7.658081 5.880540 7.447718 5.884583 7.450516 4.331832 4.331855 10.156944 10.152333 2.521399 2.521356 12.574473 12.570416 0.000000 8.106493 8.120945 8.280019 5.371201 7.626166 7.629405 6.258053 6.257595 7.786719 7.797537 9.698093 3.962010 10.506553 10.509024 3.450286 3.450335 11.906958 11.909113 2.185606 2.185448 12.568195 1.094638 8.327373 8.329402 5.966175 6.563335 5.970456 6.555196 8.795866 7.054727 8.807327 7.068361 10.162357 10.166994 4.338010 4.337657 12.567562 12.571246 2.519996 2.519873 13.662619 0.000000 0.1651291 0.1522215 0.0828720 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= 255 255 255 255 255 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14535 NPrTT= 72123 LenC2= 12992 LenP2D= 41220. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 262 RedAO= T EigKep= 7.43D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 250 250 250 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -832.726409015279 -832.818620089822 -0.092211074544 -833.012450057667 -0.193829967844 -833.016385309570 -0.003935251903 -833.040614527437 -0.024229217867 -833.041828575989 -0.001214048551 -833.041863974405 -0.000035398416 -833.041876485695 -0.000012511290 -833.041877211293 -0.000000725599 -833.041877372382 -0.000000161089 -833.041877381335 -0.000000008953 -833.041877382672 -0.000000001337 -833.041877382701 -0.000000000029 -833.041877382703 -0.000000000002 -833.041877383 14 8.115231597199e+02 -5.343582734913e+03 1.988682710408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845133. IVT= 227710 IEndB= 227710 NGot= 939524096 MDV= 345774556 LenX= 345774556 LenY= 345705471 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.96371944e-01 3.30305820e-02 8.55459671e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 7 7 6 6 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 1 1 1 -0.001437725 -0.019823801 0.004469006 -0.004762352 0.017952191 -0.008369681 -0.004004722 -0.005962408 -0.011720032 0.009979288 0.021815106 0.010948734 0.000636585 0.004789403 0.012986923 0.005502911 -0.000664232 -0.003296737 -0.007226458 -0.014251251 0.003075370 -0.002308211 -0.007394808 -0.016012327 0.005911991 0.014691770 -0.015145245 0.006085479 -0.008906345 0.016828535 -0.016779674 -0.000561631 0.002816335 0.009969222 -0.012374810 -0.010551483 -0.003119800 -0.003629026 0.001413079 -0.003688692 0.003025460 -0.001996604 0.002753461 -0.003272397 0.002596716 0.003777593 0.002218480 -0.006413196 0.006505638 -0.007661862 0.004331314 0.004958645 0.008653538 -0.004378323 -0.004695119 -0.004148141 0.008188166 -0.003897668 0.008332800 -0.003701206 0.010607204 0.001591482 0.001305028 -0.010101286 0.003715608 0.002746305 -0.010668008 0.002841113 -0.012375940 -0.008510481 -0.005214576 0.007726044 0.007356981 0.004509236 0.003216723 -0.000460415 0.000711300 -0.003521822 0.009242285 -0.008954160 0.006453986 0.001323668 0.009402886 0.002201014 -0.001279323 -0.001082458 0.003626395 0.001467190 -0.003825083 0.004856734 -0.000851142 -0.000054278 -0.005021824 -0.000117937 0.000229420 -0.003465802 0.000210855 -0.003332664 0.000520163 -0.001297132 0.003631629 -0.000251818 0.002286577 -0.003987430 0.001723734 -0.003656657 0.002526472 0.000817384 0.001672403 -0.002789745 0.001478283 0.001157157 0.003117565 -0.001290849 -0.001951324 -0.002195171 0.002854233 -0.000945208 0.003405859 -0.001817619 0.005889090 0.000900597 0.000667215 -0.005534886 0.002024361 0.001483092 0.021815106 0.006908360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -833.062123516834 -833.062176253593 -0.000052736759 -833.062176159628 0.000000093965 -833.062176602297 -0.000000442669 -833.062176650775 -0.000000048478 -833.062176665507 -0.000000014732 -833.062176665819 -0.000000000312 -833.062176665848 -0.000000000029 -833.062176665856 -0.000000000008 -833.062176666 9 8.110109356684e+02 -5.291157575323e+03 1.962647381473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845133. IVT= 227710 IEndB= 227710 NGot= 939524096 MDV= 345774556 LenX= 345774556 LenY= 345705471 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.046103 -14.029666 -9.975159 -9.975152 -9.962676 -9.962631 -9.962409 -9.954194 -9.954182 -9.949260 -9.913381 -9.913378 -9.911339 -9.911319 -9.904738 -9.902968 -9.902963 -9.899857 -9.899837 -9.893792 -0.908940 -0.869895 -0.782690 -0.778405 -0.765032 -0.755860 -0.726314 -0.709881 -0.685112 -0.674911 -0.670956 -0.655482 -0.645289 -0.612850 -0.592562 -0.563715 -0.554618 -0.545524 -0.536921 -0.507965 -0.499673 -0.477863 -0.472385 -0.463247 -0.444773 -0.435248 -0.426543 -0.424339 -0.407520 -0.406016 -0.403689 -0.395079 -0.387680 -0.386347 -0.377512 -0.377274 -0.370673 -0.360559 -0.355201 -0.347034 -0.337341 -0.334921 -0.333359 -0.323329 -0.321820 -0.312913 -0.306053 -0.296207 -0.271343 -0.255000 -0.254775 -0.252296 -0.250423 -0.249733 -0.233483 -0.222360 -0.186905 -0.171617 -0.069293 -0.062210 -0.046425 -0.034834 -0.028541 -0.020189 0.023588 0.026610 0.030723 0.037459 0.042380 0.057272 0.063258 0.078941 0.082497 0.088892 0.089159 0.093191 0.098223 0.108730 0.112893 0.116351 0.119514 0.123057 0.129134 0.131226 0.131270 0.134837 0.138549 0.138618 0.144270 0.153180 0.156415 0.164038 0.173402 0.175586 0.176067 0.183291 0.190944 0.196508 0.201937 0.208937 0.212443 0.216153 0.223504 0.243138 0.248645 0.256156 0.260714 0.262333 0.267026 0.277949 0.282683 0.285485 0.300056 0.300444 0.308085 0.316150 0.317424 0.335616 0.337520 0.341960 0.345001 0.354149 0.354309 0.361055 0.361407 0.369175 0.371105 0.373269 0.375746 0.382961 0.385674 0.385944 0.390123 0.399918 0.402623 0.405454 0.409452 0.418698 0.423413 0.425248 0.425909 0.433375 0.434792 0.439861 0.445747 0.451409 0.454512 0.463403 0.465524 0.468737 0.474081 0.481201 0.488251 0.493471 0.497114 0.512648 0.515129 0.519135 0.533069 0.551131 0.574810 0.598249 0.605881 0.611459 0.614824 0.629860 0.630453 0.654902 0.656348 0.659921 0.682089 0.685988 0.709498 0.722096 0.747313 0.762375 0.810331 0.842952 0.861061 0.901571 0.904742 0.914757 0.921384 0.930482 0.942370 0.951579 0.955522 0.965861 0.994735 0.997853 1.009919 1.011659 1.016398 1.027219 1.031466 1.057402 1.060427 1.096963 1.105397 1.106531 1.133944 1.153391 1.158963 1.162773 1.170693 1.176474 1.224946 1.228795 1.258902 1.296032 1.303207 1.308657 1.328578 1.381914 1.397148 1.420945 1.493256 1.504450 1.594693 1.682899 6.479088 6.482230 22.290635 22.303969 22.469365 22.504684 22.552029 22.554596 22.561018 22.561369 22.575207 22.614511 22.633458 22.637963 22.641896 22.655048 22.683824 22.690483 22.772912 22.780464 31.561408 31.567777 22.046394 22.046578 15.957838 15.958434 15.957367 15.957393 15.957181 15.956920 15.957035 15.957146 15.955581 15.955746 15.953661 15.955447 15.955966 15.955820 15.955901 15.953891 15.955867 15.956117 1.688138 1.863253 1.467498 1.101263 1.530849 0.869038 1.025492 1.486166 1.552244 1.540292 1.704184 1.423557 1.513437 1.480301 1.336044 1.588891 1.430424 1.396628 1.520651 1.176195 1.404730 1.123575 1.240744 1.146707 1.256445 1.104780 1.153277 1.324401 1.307278 1.244333 1.182522 1.214839 1.290467 1.226787 1.222702 1.266902 1.260781 1.075981 1.295125 1.172832 1.022165 1.344888 1.149899 1.017195 1.432775 1.420988 1.377573 1.393314 1.241351 1.203857 0.737718 0.796567 0.732183 0.805023 1.133348 1.130080 1.529583 1.520925 1.342317 1.359865 1.354721 1.352311 1.560634 1.514548 0.474229 0.460367 0.472932 0.374950 0.873403 0.375401 1.623018 1.067180 1.241492 1.205269 1.471773 1.158088 1.342460 1.178355 1.540718 1.523307 1.469439 1.388388 1.100896 1.333514 1.166039 1.296403 1.174065 1.146302 1.149239 1.350515 1.402298 1.325313 1.246022 1.554660 1.517252 2.032786 1.432872 1.400263 1.428412 1.016349 1.111659 0.990093 1.499643 1.141247 1.345015 1.529304 1.562839 1.464292 1.418469 1.349382 1.277525 1.597948 1.481144 1.740762 1.640744 1.772693 1.467070 1.846139 1.452721 1.450076 2.025903 1.494494 2.099452 1.747346 1.894643 1.540124 2.268235 1.741492 1.725810 1.726532 1.556022 1.476542 1.844879 1.918806 1.579070 1.781998 1.790496 1.650903 1.922366 1.715578 1.769045 1.706722 1.878687 1.943697 1.527914 1.673112 1.700328 1.683423 1.292925 1.965180 1.621342 1.656195 1.973215 1.856854 1.886370 2.016223 1.762450 1.698282 1.886662 2.182443 2.129572 1.961396 2.330927 2.557593 1.901711 2.774618 3.162960 1.873470 1.888558 1.905404 2.312606 2.347152 2.851917 2.879498 2.400549 2.170845 2.251484 2.421613 2.815060 2.850118 2.880897 2.763289 2.906779 2.836653 2.896097 2.879136 2.981766 2.972839 3.004328 2.987316 2.971469 2.818238 3.027403 2.944438 2.915173 2.968813 2.946372 2.902841 2.751533 2.843935 2.694226 2.645254 2.629833 2.597929 2.616755 2.687164 2.772579 2.652898 2.651668 2.749508 2.698416 2.789143 2.699830 2.981155 3.549291 2.812929 2.923728 2.996674 4.232053 3.932354 3.090923 3.106233 57.408440 57.410691 57.412566 57.407567 57.405409 57.405594 57.405821 57.405539 57.390906 57.401206 57.391543 57.385767 57.391014 57.387875 57.398087 57.396985 57.381742 57.381689 80.069961 80.069959 8.110109356684D+02 PT6623.500S 2018-03-22T01:45:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Br Br N N C C 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 H H H 0.021315 0.007304 -0.217045 -0.136108 -0.141701 -0.070357 -0.423893 -0.517647 -0.760719 -0.758134 0.461167 0.457013 -0.371590 -0.359962 -0.360615 -0.348418 -0.252369 -0.251909 -0.239183 -0.252878 -0.263217 -0.264544 0.260183 0.249864 0.234295 0.236116 0.236709 0.227971 0.318688 0.299517 0.322042 0.315830 0.243279 0.244090 0.247702 0.223001 0.230803 0.230727 0.226917 0.227812 0.235268 0.232678 0.00000 -9.96263 -9.96241 -9.95419 -9.95418 -9.94926 -9.91338 -9.91338 -9.91134 -9.91132 -9.90474 -9.90297 -9.90296 -9.89986 -9.89984 -9.89379 -0.90894 -0.86990 -0.78269 -0.77841 -0.76503 -0.75586 -0.72631 -0.70988 -0.68511 -0.67491 -0.67096 -0.65548 -0.64529 -0.61285 -0.59256 -0.56371 -0.55462 -0.54552 -0.53692 -0.50796 -0.49967 -0.47786 -0.47238 -0.46325 -0.44477 -0.43525 -0.42654 -0.42434 -0.40752 -0.40602 -0.40369 -0.39508 -0.38768 -0.38635 -0.37751 -0.37727 -0.37067 -0.36056 -0.35520 -0.34703 -0.33734 -0.33492 -0.33336 -0.32333 -0.32182 -0.31291 -0.30605 -0.29621 -0.27134 -0.25500 -0.25477 -0.25230 -0.25042 -0.24973 -0.23348 -0.22236 -0.18691 -0.17162 -0.06929 -0.06221 -0.04642 -0.03483 -0.02854 -0.02019 0.02359 0.02661 0.03072 0.03746 0.04238 0.05727 0.06326 0.07894 0.08250 0.08889 0.08916 0.09319 0.09822 0.10873 0.11289 0.11635 0.11951 0.12306 0.12913 0.13123 0.13127 0.13484 0.13855 0.13862 0.14427 0.15318 0.15642 0.16404 0.17340 0.17559 0.17607 0.18329 0.19094 0.19651 0.20194 0.20894 0.21244 0.21615 0.22350 0.24314 0.24865 0.25616 0.26071 0.26233 0.26703 0.27795 0.28268 0.28548 0.30006 0.30044 0.30809 0.31615 0.31742 0.33562 0.33752 0.34196 0.34500 0.35415 0.35431 0.36106 0.36141 0.36918 0.37110 0.37327 0.37575 0.38296 0.38567 0.38594 0.39012 0.39992 0.40262 0.40545 0.40945 0.41870 0.42341 0.42525 0.42591 0.43338 0.43479 0.43986 0.44575 0.45141 0.45451 0.46340 0.46552 0.46874 0.47408 0.48120 0.48825 0.49347 0.49711 0.51265 0.51513 0.51913 0.53307 0.55113 0.57481 0.59825 0.60588 0.61146 0.61482 0.62986 0.63045 0.65490 0.65635 0.65992 0.68209 0.68599 0.70950 0.72210 0.74731 0.76237 0.81033 0.84295 0.86106 0.90157 0.90474 0.91476 0.92138 0.93048 0.94237 0.95158 0.95552 0.96586 0.99474 0.99785 1.00992 1.01166 1.01640 1.02722 1.03147 1.05740 1.06043 1.09696 1.10540 1.10653 1.13394 1.15339 1.15896 1.16277 1.17069 1.17647 1.22495 1.22880 1.25890 1.29603 1.30321 1.30866 1.32858 1.38191 1.39715 1.42095 1.49326 1.50445 1.59469 1.68290 6.47909 6.48223 22.29064 22.30397 22.46937 22.50468 22.55203 22.55460 22.56102 22.56137 22.57521 22.61451 22.63346 22.63796 22.64190 22.65505 22.68382 22.69048 22.77291 22.78046 31.56141 31.56778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.04610 -14.02967 -9.97516 -9.97515 -9.96268 -9.96263 -9.96241 -9.95419 -9.95418 -9.94926 -9.91338 -9.91338 -9.91134 -9.91132 -9.90474 -9.90297 -9.90296 -9.89986 -9.89984 -9.89379 -0.90894 -0.86990 -0.78269 -0.77841 -0.76503 -0.75586 -0.72631 -0.70988 -0.68511 -0.67491 -0.67096 -0.65548 -0.64529 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.21370 0.76786 1.34388 1.01113 1.29900 0.53645 0.25794 0.50767 0.03038 0.02149 0.02673 1.21369 0.76786 1.34386 1.01073 1.29944 0.53645 0.25758 0.50810 0.03034 0.02151 0.02675 1.15911 0.83110 0.80383 0.75400 0.93783 0.95566 1.19108 0.09696 0.10995 0.38035 1.15904 0.83121 0.80100 0.71936 0.93900 1.12233 1.04549 0.10147 0.28888 0.17510 1.17436 0.81400 0.73044 0.59919 0.88261 0.81053 0.89972 0.04726 0.06233 0.09374 1.17436 0.81400 0.73040 0.59963 0.88229 0.80993 0.90067 0.04622 0.06228 0.09513 1.17427 0.81414 0.72543 0.68747 0.86667 0.91094 0.87123 0.08273 0.17016 0.13440 1.17427 0.81414 0.72542 0.68734 0.86671 0.91198 0.87021 0.08255 0.17086 0.13373 1.17451 0.81402 0.73029 0.83605 0.96906 0.70878 0.89546 0.33287 0.11454 0.16511 1.17451 0.81402 0.73030 0.83600 0.96913 0.70837 0.89578 0.33303 0.11408 0.16540 1.17440 0.81411 0.76653 0.29935 0.82138 0.93840 0.81135 -0.08822 -0.13935 0.16675 1.17441 0.81411 0.76775 0.29165 0.82489 0.82574 0.91981 -0.09599 0.13228 -0.10822 1.17431 0.81411 0.74652 0.53570 0.92173 0.90435 0.81260 0.03675 0.14826 0.26634 1.17431 0.81411 0.74652 0.53577 0.92162 0.90455 0.81250 0.03684 0.14882 0.26563 1.17431 0.81414 0.74597 0.53570 0.92058 0.82690 0.88892 0.02778 0.25756 0.16870 1.17431 0.81414 0.74596 0.53578 0.92031 0.82701 0.88912 0.02668 0.25760 0.16988 1.17442 0.81409 0.75491 0.54094 0.91838 0.91988 0.76296 0.02754 0.10204 0.22862 1.17442 0.81409 0.75491 0.54092 0.91841 0.91977 0.76304 0.02783 0.10118 0.22914 1.17442 0.81411 0.75485 0.53468 0.91802 0.78090 0.90161 0.02220 0.21897 0.11417 1.17442 0.81411 0.75483 0.53484 0.91810 0.78100 0.90142 0.02346 0.21875 0.11315 1.17438 0.81419 0.75157 0.53067 0.93568 0.89153 0.78843 0.14962 -0.00389 0.22966 1.17438 0.81421 0.75077 0.52806 0.93268 0.80258 0.88127 0.15033 0.20954 0.02023 0.51285 0.21400 0.51283 0.21400 0.50972 0.24124 0.51372 0.26227 0.50974 0.24106 0.51366 0.26253 0.50997 0.17391 0.51076 0.18247 0.50999 0.17392 0.51071 0.18239 0.51836 0.23534 0.51836 0.23539 0.51883 0.24728 0.51886 0.24707 0.51614 0.25627 0.51614 0.25629 0.51663 0.26223 0.51663 0.26227 0.51547 0.25263 0.51593 0.25660 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 39 40 41 42 Br Br N N C C 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 H H H -0.016217 -0.016309 -0.219858 -0.182884 -0.114178 -0.114908 -0.437435 -0.437204 -0.740697 -0.740627 0.435285 0.453553 -0.360675 -0.360669 -0.360557 -0.360791 -0.243788 -0.243714 -0.233918 -0.234082 -0.261847 -0.264044 0.273157 0.273163 0.249045 0.224013 0.249208 0.223813 0.316117 0.306768 0.316085 0.306902 0.246299 0.246247 0.233889 0.234076 0.227593 0.227574 0.221142 0.221104 0.231904 0.227466 0.00000 5.29948273e-01 -2.09436553e-03 -2.62406044e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3470 -0.0053 -0.0067 1.3470 -146.5787 -167.6070 -145.4011 -0.0578 -0.0070 -6.2997 6.6169 -14.4114 7.7945 -0.0578 -0.0070 -6.2997 7.7108 -0.4098 0.3845 19.4988 -0.1522 -0.5791 -33.8860 -0.0297 -0.1993 7.8360 -7979.2126 -4327.2783 -586.5660 0.5340 14.6168 1.3039 19.0670 20.1969 83.3212 -2143.8563 -1586.8888 -773.7071 -97.9246 6.7419 2.1286 0 -833.0621767 4.81E-9 4.095E-5 4.9195108,-10.714513,5.7950022,-0.0429834,-0.0051958,-4.6836524 C01 [X(C18H20Br2N2)] 0.5299483 -0.0020944 -0.0026241 @ 0.000015118 -0.000000913 -0.000010070 -0.000000169 0.000026916 0.000013784 -0.000067573 0.000005067 -0.000084954 0.000128516 -0.000091516 -0.000113937 -0.000043284 0.000001102 0.000034418 -0.000021749 -0.000003284 0.000024659 0.000032792 -0.000013431 0.000046001 0.000069772 -0.000013536 -0.000088033 -0.000022391 -0.000033765 0.000022559 -0.000012931 0.000040879 -0.000008235 0.000055763 0.000028494 0.000021219 -0.000189925 0.000164191 0.000121293 -0.000015812 -0.000032954 0.000000175 0.000022330 0.000024552 -0.000005434 0.000062293 -0.000033509 -0.000048874 -0.000007137 -0.000018999 -0.000015891 0.000015873 -0.000014593 0.000005364 0.000005225 0.000036817 -0.000009207 -0.000057044 -0.000031393 -0.000008123 0.000010104 0.000046243 -0.000051507 0.000017353 -0.000008897 0.000000560 -0.000023092 -0.000016069 0.000051723 -0.000002288 -0.000007903 -0.000022827 -0.000023678 -0.000027605 0.000028436 -0.000019858 0.000006017 0.000019240 -0.000020123 -0.000020297 0.000026801 -0.000041469 0.000019564 0.000035265 0.000005344 0.000007291 0.000010118 -0.000024293 0.000022751 -0.000039548 0.000013530 0.000044472 -0.000036289 0.000008215 -0.000032400 0.000029052 0.000020644 -0.000016423 0.000009307 -0.000015434 0.000001249 0.000008342 -0.000005324 0.000005150 0.000009415 0.000023910 -0.000025777 0.000018175 0.000081987 -0.000018623 -0.000011200 0.000012429 -0.000010061 -0.000007394 0.000010898 0.000005623 0.000007802 -0.000002594 -0.000014549 0.000016581 -0.000000239 0.000003329 -0.000002201 0.000019211 -0.000001474 -0.000001634 -0.000014897 -0.000001737 0.000005070 404.0139999999997 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,9,10,7,8,12,11,5,6,1,2,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:42BrBrNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s5;s2s6;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000279992 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H20Br2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 404.0139999999997 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,9,10,7,8,12,11,5,6,1,2,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:42BrBrNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s5;s2s6;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-697.inp" -scrdir="/scratch/" chk=000279992-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 000279992 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 79 79 14 14 12 12 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 1 1 1 78.9183361 78.9183361 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 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 1.0078250 3 3 2 2 0 0 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 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 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| 0.000212 0.000051 0.017826 0.005793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.133259e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1684.4370629761 262 598 262 78 78 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 42 42 42 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 0 0 0 0 404.0139999999997 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,9,10,7,8,12,11,5,6,1,2,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:42BrBrNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s5;s2s6;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.150693 0.000000 4.267005 4.266748 0.000000 4.396392 4.393108 2.908839 0.000000 2.965724 5.306479 1.479253 2.497617 0.000000 5.306437 2.965414 1.479353 2.496724 2.539862 0.000000 3.541877 5.042134 2.492248 1.470843 1.542251 2.810163 0.000000 5.042098 3.540737 2.492520 1.470645 2.809931 1.542135 2.520183 0.000000 2.037324 6.341983 2.472371 3.111254 1.549950 3.411687 2.568778 3.286691 0.000000 6.342745 2.037236 2.472101 3.108505 3.412163 1.549898 3.286999 2.568108 4.648434 0.000000 4.878177 4.879322 1.418082 4.326920 2.520098 2.520164 3.784599 3.784222 3.241524 3.243116 0.000000 5.090078 5.095253 4.318016 1.409191 3.778297 3.779883 2.507524 2.507045 4.178553 4.183393 5.736095 0.000000 4.499433 6.274150 2.479295 5.211103 2.916767 3.834966 4.369585 4.916501 3.346369 4.537490 1.428919 6.588464 0.000000 6.272726 4.501020 2.479128 5.210522 3.834837 2.916612 4.916916 4.368952 4.535577 3.348204 1.428903 6.589352 2.446873 0.000000 5.301636 6.070785 5.201187 2.470184 4.394091 4.881942 2.918575 3.811307 4.881670 5.046082 6.588225 1.428908 7.278461 7.552213 0.000000 6.063374 5.307629 5.199922 2.470550 4.879018 4.394635 3.811321 2.917328 5.039010 4.886267 6.586231 1.428841 7.548937 7.277373 2.449102 0.000000 5.650481 7.134260 3.767112 6.587911 4.325879 4.986745 5.763254 6.185759 4.653880 5.564876 2.467409 7.976575 1.409662 2.816045 8.676622 8.903159 0.000000 7.132366 5.652546 3.766994 6.587455 4.986683 4.325719 6.186355 5.762482 5.562582 4.656067 2.467378 7.977299 2.815991 1.409676 8.906583 8.675021 2.428741 0.000000 6.381213 7.038411 6.577536 3.756909 5.777751 6.156719 4.322966 4.965565 6.134182 6.272054 7.975802 2.466200 8.675503 8.906551 1.409417 2.818048 10.076979 10.275753 0.000000 7.027287 6.391554 6.576640 3.757190 6.153344 5.779486 4.965701 4.322123 6.262695 6.141766 7.974277 2.466157 8.903049 8.675592 2.817908 1.409544 10.272194 10.076483 2.431262 0.000000 6.886298 6.888413 4.288193 7.197031 5.204238 5.204173 6.561092 6.560352 5.631491 5.633845 2.870111 8.606204 2.457972 2.458003 9.423757 9.421095 1.412923 1.412909 10.821542 10.819366 0.000000 7.181896 7.194581 7.185383 4.276563 6.549486 6.552437 5.190524 5.190057 6.750334 6.760096 8.603457 2.867372 9.420389 9.422533 2.457799 2.457864 10.818762 10.820606 1.413754 1.413602 11.473561 0.000000 2.935617 5.968417 2.114380 3.412560 1.106668 3.379803 2.137569 3.858913 2.172480 3.962841 2.666842 4.604321 2.604496 4.045764 4.965877 5.821151 3.934952 5.000914 6.345637 7.031652 4.976480 7.273569 0.000000 5.967828 2.935296 2.114774 3.412145 3.379663 1.106690 3.859136 2.137706 3.961964 2.172443 2.666301 4.605194 4.045163 2.603415 5.823305 4.965460 5.000031 3.933716 7.034076 6.346230 4.975347 7.275380 4.205887 0.000000 3.003074 6.095326 3.419142 2.115274 2.146746 3.869316 1.105407 3.376419 2.707770 4.381078 4.620335 2.656155 4.957111 5.861231 2.644957 3.996741 6.344193 7.068753 3.953115 4.955737 7.293836 4.956970 2.476450 4.878977 0.000000 4.358936 4.802725 2.815747 2.152746 2.170883 3.065074 1.113058 3.109173 3.507017 2.996637 3.959220 3.023159 4.565609 4.974757 3.164550 4.373313 5.881345 6.204182 4.536749 5.442085 6.607522 5.528280 2.374453 4.168587 1.785468 0.000000 6.095474 3.002165 3.419516 2.115250 3.869629 2.146825 3.377617 1.105407 4.380599 2.707946 4.620077 2.658992 5.860960 4.956411 3.999807 2.647557 7.068202 6.343277 4.959578 3.956688 7.293009 4.961079 4.879510 2.475983 4.208854 3.779476 0.000000 4.800451 4.358863 2.816371 2.153067 3.063719 2.171369 3.107913 1.113213 2.994661 3.507086 3.958492 3.017871 4.973419 4.564992 4.368379 3.157440 6.202616 5.880334 5.435633 4.528949 6.606134 5.520538 4.167266 2.375774 3.776212 3.922468 1.785023 0.000000 2.549119 6.660191 2.631160 4.011452 2.208717 3.701931 3.520565 3.860947 1.099206 5.026239 2.930141 5.155521 2.821683 4.137634 5.949491 5.907237 3.963605 4.977176 7.203626 7.172505 4.925778 7.758701 2.633932 3.993904 3.768465 4.354800 4.931092 3.421206 0.000000 2.551922 6.240123 2.950831 2.747985 2.220410 3.440278 2.728092 2.857121 1.099729 4.780042 3.924668 3.611000 4.279271 5.064031 4.473073 4.240000 5.572899 6.189162 5.612488 5.434095 6.423926 6.040142 3.086522 3.919004 2.832322 3.804813 3.864250 2.327598 1.815379 0.000000 6.661621 2.548959 2.631225 4.009097 3.702986 2.208894 3.861478 3.520183 5.026875 1.099181 2.932947 5.160342 4.140914 2.824978 5.914794 5.953899 4.981068 3.967403 7.182506 7.211229 4.929797 7.768891 3.995466 2.634078 4.932193 3.422732 3.768607 4.355284 5.256914 5.362694 0.000000 6.241095 2.552131 2.950192 2.744345 3.440592 2.220333 2.857200 2.727274 4.780110 1.099788 3.926178 3.617367 5.066030 4.281125 4.248890 4.479553 6.191696 5.575314 5.445871 5.622485 6.426579 6.052597 3.919701 3.086537 3.864814 2.329748 2.833066 3.804319 5.362197 4.885937 1.815240 0.000000 3.568425 6.857162 2.740373 5.054692 2.578074 4.212365 4.033387 5.032938 2.821398 4.983229 2.202804 6.352632 1.094067 3.452389 6.898786 7.399822 2.154345 3.909397 8.272912 8.693957 3.432637 9.096817 2.036956 4.611967 4.396834 4.318158 6.067416 5.052485 2.403872 3.877684 4.722669 5.318618 0.000000 6.855941 3.569903 2.740095 5.053623 4.212141 2.577791 5.033208 4.032745 4.981501 2.822855 2.202783 6.354314 3.452387 1.094063 7.403844 6.898915 3.909450 2.154388 8.698838 8.274799 3.432675 9.100848 4.612341 2.035779 6.067450 5.053982 4.396054 4.318012 4.719757 5.316826 2.406402 3.879150 4.381999 0.000000 4.953268 6.296574 5.034441 2.723787 4.083257 4.963315 2.588921 4.171384 4.745960 5.011131 6.342403 2.197275 6.891843 7.390825 1.094281 3.450675 8.267251 8.685972 2.160902 3.911585 9.091120 3.437176 4.428351 6.000806 2.150940 2.605416 4.534605 4.805810 5.823858 4.578812 5.727535 4.138328 6.438295 7.357247 0.000000 6.292322 4.955012 5.032778 2.725120 4.961052 4.082270 4.171819 2.587518 5.006275 4.747352 6.339335 2.197630 7.386997 6.888746 3.450957 1.094253 8.681592 8.263475 3.911723 2.160641 9.086779 3.436953 5.999041 4.426312 4.533052 4.809547 2.151605 2.599675 5.721813 4.132556 5.825012 4.581731 7.353428 6.435924 4.373672 0.000000 5.756948 8.189052 4.639846 7.338210 4.943467 5.953091 6.392649 7.062890 5.121150 6.548068 3.450920 8.693330 2.162814 3.911845 9.297369 9.673453 1.095888 3.427361 10.686837 11.014689 2.179162 11.491210 4.394626 6.026501 6.829719 6.524354 8.000017 7.034670 4.396678 6.106432 5.967473 7.093546 2.454870 5.005331 8.817747 9.504016 0.000000 8.187120 5.759162 4.639689 7.337494 5.953006 4.943243 7.063484 6.391818 6.545740 5.123261 3.450893 8.694542 3.911800 2.162819 9.677541 9.296360 3.427365 1.095897 11.019363 10.687359 2.179145 11.494346 6.027357 4.393306 8.000547 7.036459 6.828638 6.523493 5.963577 7.090922 4.400239 6.108864 5.005287 2.454912 9.508724 8.814101 4.342108 0.000000 6.816886 7.875405 7.330650 4.632258 6.425455 7.022734 4.950295 5.929610 6.825876 7.036526 8.695776 3.451438 9.299999 9.679797 2.164573 3.914175 10.690953 11.021600 1.096190 3.429108 11.497902 2.179043 6.848684 7.957070 4.438891 5.032457 5.972663 6.434260 7.918088 6.402579 7.873705 6.128200 8.825597 9.524551 2.467704 5.007906 11.238652 11.794711 0.000000 7.863628 6.827149 7.329129 4.632626 7.018848 6.426552 5.929565 4.949152 7.026471 6.832915 8.693181 3.451365 9.675040 9.298902 3.914065 2.164604 11.016518 10.689026 3.429182 1.096219 11.494132 2.178961 7.954086 6.848510 5.968861 6.440370 4.441919 5.024407 7.862615 6.115861 7.925114 6.412045 9.518522 8.826470 5.007793 2.467119 11.788414 11.237736 4.342365 0.000000 7.795437 7.797693 5.382618 8.291456 6.271281 6.271190 7.638062 7.637267 6.643737 6.646145 3.964537 9.700629 3.450474 3.450492 10.509935 10.507128 2.185184 2.185162 11.909749 11.907420 1.094425 12.567985 5.986293 5.985095 8.347745 7.659550 8.346807 7.658081 5.880540 7.447717 5.884583 7.450516 4.331831 4.331855 10.156944 10.152333 2.521399 2.521356 12.574473 12.570416 0.000000 8.106494 8.120946 8.280019 5.371201 7.626167 7.629405 6.258054 6.257595 7.786720 7.797537 9.698093 3.962010 10.506554 10.509025 3.450287 3.450335 11.906958 11.909113 2.185606 2.185448 12.568195 1.094638 8.327373 8.329403 5.966175 6.563335 5.970456 6.555196 8.795866 7.054728 8.807328 7.068361 10.162358 10.166995 4.338010 4.337657 12.567562 12.571246 2.519996 2.519872 13.662619 0.000000 C18H20Br2N2 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 0 0 0 0 404.0139999999997 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,9,10,7,8,12,11,5,6,1,2,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:42BrBrNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s5;s2s6;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1651291 0.1522215 0.0828720 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= 14535 NPrTT= 72123 LenC2= 12992 LenP2D= 41220. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 262 RedAO= T EigKep= 7.43D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -832.758634779179 -832.840083860412 -0.081449081234 -833.027811167187 -0.187727306775 -833.033146118476 -0.005334951289 -833.060349048683 -0.027202930207 -833.062141285192 -0.001792236509 -833.062179594980 -0.000038309788 -833.062200464329 -0.000020869350 -833.062201373300 -0.000000908971 -833.062201586246 -0.000000212945 -833.062201600194 -0.000000013948 -833.062201601516 -0.000000001322 -833.062201601586 -0.000000000070 -833.062201601574 0.000000000012 -833.062201602 14 8.110108132722e+02 -5.291157457462e+03 1.962647379613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845565. IVT= 228142 IEndB= 228142 NGot= 939524096 MDV= 345774124 LenX= 345774124 LenY= 345705039 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523410 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629993. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 128 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 5.97D+02 1.27D+01. AX will form 128 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.12D+02 2.15D+00. 126 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 4.51D-01 1.02D-01. 126 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.32D-04 9.02D-04. 89 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 4.82D-08 2.74D-05. 8 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 7.11D-12 3.24D-07. 1 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.77D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 604 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.260 0.041 259.817 -0.078 32.796 151.611 538.212 -0.172 460.956 -0.226 101.733 292.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5038.700S 2018-03-22T02:06:11.000+01:00 -14.04611 -14.02966 -9.97516 -9.97516 -9.96268 -9.96263 -9.96241 -9.95419 -9.95418 -9.94926 -9.91338 -9.91338 -9.91134 -9.91132 -9.90474 -9.90297 -9.90296 -9.89986 -9.89984 -9.89379 -0.90894 -0.86989 -0.78269 -0.77841 -0.76503 -0.75586 -0.72631 -0.70988 -0.68511 -0.67491 -0.67096 -0.65548 -0.64529 -0.61285 -0.59256 -0.56371 -0.55462 -0.54552 -0.53692 -0.50797 -0.49967 -0.47786 -0.47238 -0.46325 -0.44477 -0.43525 -0.42654 -0.42434 -0.40752 -0.40602 -0.40369 -0.39508 -0.38768 -0.38635 -0.37751 -0.37727 -0.37067 -0.36056 -0.35520 -0.34703 -0.33734 -0.33492 -0.33336 -0.32333 -0.32182 -0.31291 -0.30605 -0.29621 -0.27134 -0.25500 -0.25478 -0.25230 -0.25043 -0.24973 -0.23348 -0.22236 -0.18691 -0.17162 -0.06930 -0.06221 -0.04642 -0.03483 -0.02854 -0.02019 0.02359 0.02661 0.03072 0.03746 0.04238 0.05727 0.06326 0.07895 0.08250 0.08890 0.08916 0.09320 0.09823 0.10874 0.11289 0.11635 0.11952 0.12307 0.12914 0.13123 0.13127 0.13484 0.13855 0.13861 0.14427 0.15318 0.15642 0.16404 0.17340 0.17558 0.17607 0.18329 0.19094 0.19651 0.20194 0.20894 0.21244 0.21617 0.22350 0.24315 0.24865 0.25615 0.26071 0.26232 0.26702 0.27795 0.28267 0.28549 0.30005 0.30043 0.30808 0.31616 0.31743 0.33561 0.33753 0.34196 0.34501 0.35415 0.35431 0.36106 0.36141 0.36918 0.37110 0.37328 0.37575 0.38297 0.38567 0.38595 0.39014 0.39992 0.40264 0.40546 0.40947 0.41871 0.42342 0.42524 0.42590 0.43337 0.43478 0.43985 0.44573 0.45141 0.45453 0.46342 0.46551 0.46874 0.47408 0.48120 0.48825 0.49346 0.49711 0.51265 0.51513 0.51914 0.53307 0.55112 0.57483 0.59825 0.60590 0.61146 0.61484 0.62986 0.63045 0.65489 0.65638 0.65995 0.68208 0.68599 0.70951 0.72210 0.74730 0.76236 0.81033 0.84297 0.86106 0.90157 0.90474 0.91476 0.92138 0.93048 0.94236 0.95158 0.95553 0.96587 0.99472 0.99786 1.00993 1.01165 1.01641 1.02723 1.03147 1.05740 1.06044 1.09701 1.10540 1.10652 1.13394 1.15339 1.15896 1.16277 1.17070 1.17647 1.22497 1.22880 1.25890 1.29604 1.30321 1.30866 1.32858 1.38190 1.39714 1.42094 1.49326 1.50445 1.59469 1.68288 6.47909 6.48223 22.29064 22.30397 22.46936 22.50468 22.55203 22.55460 22.56102 22.56137 22.57521 22.61451 22.63346 22.63796 22.64190 22.65504 22.68382 22.69048 22.77291 22.78046 31.56140 31.56778 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 39 40 41 42 Br Br N N C C 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 H H H -0.016208 -0.016305 -0.219945 -0.182874 -0.114265 -0.114963 -0.437382 -0.437183 -0.740676 -0.740604 0.435416 0.453443 -0.360700 -0.360694 -0.360490 -0.360731 -0.243803 -0.243734 -0.233936 -0.234098 -0.261833 -0.264027 0.273145 0.273149 0.249044 0.224015 0.249210 0.223823 0.316127 0.306783 0.316093 0.306916 0.246306 0.246254 0.233873 0.234060 0.227597 0.227579 0.221149 0.221110 0.231900 0.227458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br N N C C C C C C C C C C C C C C C C C C -0.016208 -0.016305 -0.219945 -0.182874 0.158880 0.158186 0.035678 0.035850 -0.117766 -0.117595 0.435416 0.453443 -0.114393 -0.114440 -0.126618 -0.126671 -0.016206 -0.016155 -0.012787 -0.012987 -0.029933 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