Gaussian 09 GINC-KIMIK2022 CBGUSER 000026673 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.1206999999998 0 1 AuxInfo=1/0/N:14,15,22,16,17,21,9,10,20,12,13,19,5,6,18,7,8,11,4,1,3,2/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35BrNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s1s11;s11;s18;s19;s20s21;s2;s9;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10434.inp" -scrdir="/scratch/" chk=000026673.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026673 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 79 14 14 12 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 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 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 3 2 2 0 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 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 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 18 4 11 23 7 8 5 6 7 9 8 10 12 13 14 24 15 25 18 19 16 26 17 27 16 28 17 29 30 31 20 21 32 22 33 22 34 35 1.8982 1.4215 1.401 1.0157 1.3471 1.3472 1.3986 1.3985 1.4051 1.4058 1.4051 1.4058 1.3924 1.3924 1.3916 1.0869 1.3917 1.0868 1.4013 1.4007 1.397 1.0886 1.3971 1.0885 1.389 1.0857 1.389 1.0857 1.0861 1.086 1.3949 1.395 1.087 1.3948 1.087 1.3948 1.0861 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 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 4 4 11 7 2 2 5 4 4 7 4 4 8 3 3 5 3 3 6 5 5 14 6 6 15 2 2 18 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 1 1 11 11 11 21 18 18 22 19 19 22 20 20 21 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 23 23 8 5 6 6 7 9 9 8 10 10 5 12 12 6 13 13 14 24 24 15 25 25 18 19 19 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 11 20 20 21 32 32 22 33 33 22 34 34 21 35 35 132.2968 112.9024 114.7999 120.0898 119.7189 119.7042 120.5769 117.7717 121.779 120.4492 117.7728 121.7825 120.4447 121.895 120.0614 118.0436 121.8939 120.0559 118.0502 120.3761 122.0176 117.6056 120.3796 122.018 117.6017 121.9219 118.9438 119.134 121.6565 119.7675 118.576 121.6541 119.7786 118.5673 119.5094 120.2401 120.2504 119.5058 120.2403 120.2538 119.9651 119.9371 120.0978 119.9657 119.9293 120.105 121.3297 118.2461 120.4242 120.4396 121.466 118.0944 120.0035 121.0702 118.9263 119.9981 120.0123 119.9896 120.0006 120.0138 119.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 23 23 4 4 23 23 8 8 7 7 2 2 6 6 2 2 5 5 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 3 3 5 5 3 3 6 6 5 5 24 24 6 6 25 25 2 2 19 19 2 2 18 18 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 1 1 11 11 11 11 32 32 18 18 33 33 19 19 34 34 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 11 11 11 11 7 7 8 8 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 6 5 6 18 19 18 19 5 12 6 13 7 9 7 9 8 10 8 10 3 12 3 12 14 24 14 24 3 13 3 13 15 25 15 25 16 26 16 26 17 27 17 27 16 28 16 28 17 29 17 29 1 20 1 20 21 32 21 32 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 35 90.0515 -89.967 -89.5798 90.4017 179.7489 -0.0492 -0.6252 179.5767 0.0052 179.9954 0.0007 -179.9991 179.9954 -0.0087 0.0141 -179.9901 -179.99 0.0074 -0.0087 179.9888 -0.0125 179.9971 179.9916 0.0012 -179.9973 0.3117 -0.0016 -179.6926 0.0011 -179.9992 -179.9964 0.0034 179.994 -0.3242 -0.0086 179.6732 -179.9884 0.0042 0.0021 179.9948 -179.9914 -0.0009 0.0088 179.9994 -0.0014 -179.9185 179.703 -0.2141 0.0017 179.9209 -179.6939 0.2253 0.2035 -179.8057 -179.9987 -0.008 179.8023 -0.1479 -0.0016 -179.9518 -0.0051 179.9813 -179.9979 -0.0114 -0.0159 -179.9823 179.9935 0.0271 0.0047 -179.9818 179.9218 -0.0647 0.0103 179.9767 -179.9089 0.0575 -179.9907 -0.0073 0.0183 -179.9983 0.0008 -179.9782 179.9526 -0.0264 -0.019 179.9953 179.9972 0.0116 0.0095 179.9952 179.9885 -0.0258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 201 210 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 35 35 35 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= 12403 NPrTT= 63676 LenC2= 11190 LenP2D= 36311. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 4.57D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00481 0.01324 0.01409 0.01766 0.01950 0.02004 0.02059 0.02069 0.02082 0.02098 0.02108 0.02115 0.02117 0.02127 0.02132 0.02142 0.02151 0.02155 0.02156 0.02156 0.02158 0.02159 0.02168 0.02178 0.02186 0.02189 0.02201 0.02213 0.02221 0.02249 0.02517 0.03569 0.11555 0.13474 0.15083 0.15781 0.15911 0.15996 0.15997 0.16002 0.16005 0.16005 0.16019 0.16051 0.16054 0.17865 0.19622 0.20899 0.21872 0.21994 0.22068 0.22446 0.22501 0.22972 0.24011 0.24443 0.24666 0.24810 0.25001 0.25118 0.27906 0.30128 0.31676 0.34948 0.34983 0.35075 0.35183 0.35193 0.35228 0.35263 0.35271 0.35294 0.35309 0.35322 0.35446 0.37435 0.40194 0.41026 0.41580 0.41860 0.42177 0.42520 0.43308 0.44150 0.45279 0.45339 0.45578 0.45705 0.46021 0.46090 0.46524 0.46590 0.46970 0.47013 0.47467 0.48183 0.50811 0.52835 0.55513 RFO step: Lambda=-2.90101267D-07. 1 2 3 0.00150254 0.00000129 0.00000000 0.00000104 0.00000092 0.00000092 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 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 3.73306 2.68089 2.65800 1.93602 2.59028 2.59038 2.70761 2.70553 2.75833 2.71925 2.76247 2.71979 2.71960 2.72182 2.63279 2.07056 2.63061 2.06618 2.69498 2.69543 2.62927 2.06774 2.62779 2.06779 2.71480 2.07002 2.71633 2.07001 2.07010 2.07020 2.65645 2.65911 2.06649 2.67150 2.06714 2.67266 2.06959 2.06758 2.23295 2.03030 2.00776 2.05478 2.06887 2.13350 2.07887 2.06315 2.15069 2.06921 2.05592 2.15837 2.06781 2.15285 2.05443 2.07578 2.15881 2.04881 2.07510 2.10915 2.08946 2.08415 2.10885 2.08338 2.09090 2.10305 2.13864 2.04065 2.10966 2.04124 2.13228 2.10994 2.03999 2.13311 2.10348 2.09302 2.08659 2.10568 2.09137 2.08610 2.09807 2.09876 2.08623 2.09681 2.09918 2.08703 2.08081 2.06595 2.13630 2.11197 2.07423 2.09694 2.08688 2.09071 2.10560 2.10959 2.07835 2.09520 2.08074 2.09124 2.11119 2.22721 -0.98202 -0.73774 2.33622 3.04206 -0.14521 -0.27425 2.82166 -0.03912 3.11981 -0.01362 -3.12202 3.07591 -0.08365 -0.00021 3.12341 -3.12065 -0.03015 -0.04706 3.04343 0.04641 -3.11273 -3.07807 0.04598 3.11803 -0.05491 -0.04160 3.06865 0.05696 -3.11829 -3.03625 0.07168 3.14041 -0.01363 -0.05261 3.07654 3.10738 -0.02942 -0.01766 3.12873 3.06978 -0.05366 -0.04028 3.11948 0.00815 3.13458 -3.10219 0.02425 0.00069 3.13294 -3.12840 0.00385 -0.00978 3.11493 -3.10818 0.01653 -3.12018 0.01038 -0.02273 3.10782 -0.01628 -3.14138 3.12026 -0.00483 -0.01200 -3.13376 3.11045 -0.01132 0.02157 -3.13640 -3.10492 0.02030 0.03277 -3.12851 -3.09951 0.02239 3.12625 -0.01745 0.00141 3.14089 0.01137 -3.13997 -3.11905 0.01280 -0.01357 3.13539 3.13015 -0.00407 0.00733 3.14147 -3.12442 0.00972 0.00002 -0.00001 -0.00002 0.00002 -0.00020 0.00009 -0.00012 0.00011 0.00005 0.00008 -0.00010 -0.00005 0.00008 -0.00005 -0.00007 0.00001 0.00004 0.00000 -0.00008 0.00002 -0.00005 0.00000 0.00003 0.00000 0.00011 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00007 -0.00003 -0.00004 0.00003 -0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00013 0.00011 0.00001 -0.00023 0.00006 -0.00003 0.00025 0.00016 0.00008 0.00004 -0.00005 0.00003 -0.00006 -0.00006 0.00000 0.00004 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00003 0.00002 -0.00008 0.00003 0.00003 0.00002 0.00006 0.00000 -0.00002 -0.00007 0.00002 0.00007 0.00001 0.00002 0.00047 -0.00026 -0.00022 0.00004 -0.00023 0.00022 0.00000 0.00004 0.00000 -0.00004 -0.00015 0.00022 -0.00006 -0.00003 0.00008 -0.00004 0.00008 -0.00014 0.00005 0.00004 -0.00009 0.00005 0.00001 0.00014 -0.00016 -0.00011 0.00013 -0.00003 0.00002 0.00010 -0.00013 0.00001 0.00010 -0.00010 -0.00001 0.00005 -0.00003 0.00004 -0.00005 0.00000 0.00003 -0.00003 -0.00001 -0.00004 0.00000 0.00004 0.00008 -0.00010 0.00002 0.00000 0.00008 -0.00008 0.00000 -0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00122 0.00116 0.00117 0.00111 0.00077 0.00069 0.00082 0.00074 0.00023 0.00019 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-0.00007 -0.00010 0.00002 0.00008 -0.00003 -0.00009 0.00012 -0.00001 0.00004 -0.00003 -0.00008 -0.00009 0.00017 -0.00001 0.00005 -0.00004 0.00001 0.00010 -0.00011 0.00153 0.00120 0.00074 0.00041 -0.00010 -0.00025 0.00069 0.00054 0.00025 0.00005 -0.00042 -0.00005 -0.00055 -0.00038 -0.00024 -0.00007 0.00043 0.00067 0.00009 0.00033 0.00008 0.00028 -0.00009 0.00011 -0.00019 -0.00020 -0.00001 -0.00002 0.00026 -0.00013 0.00002 -0.00036 -0.00022 -0.00001 0.00002 0.00023 0.00007 0.00014 -0.00011 -0.00004 0.00008 -0.00008 0.00044 0.00029 -0.00010 0.00011 -0.00009 0.00013 0.00027 0.00023 0.00006 0.00002 -0.00030 -0.00024 -0.00016 -0.00010 0.00025 0.00054 0.00011 0.00039 0.00000 0.00014 -0.00007 0.00007 -0.00016 -0.00027 0.00000 -0.00011 0.00011 -0.00003 -0.00011 -0.00025 -0.00020 -0.00009 -0.00017 -0.00006 0.00003 0.00004 -0.00002 -0.00002 0.00002 -0.00012 -0.00027 -0.00040 0.00015 0.00013 0.00014 0.00012 -0.00015 -0.00013 -0.00001 0.00001 3.73323 2.68081 2.65797 1.93607 2.58977 2.59061 2.70733 2.70588 2.75846 2.71950 2.76217 2.71962 2.71981 2.72167 2.63258 2.07060 2.63072 2.06618 2.69477 2.69547 2.62911 2.06775 2.62788 2.06778 2.71507 2.07003 2.71624 2.07003 2.07012 2.07020 2.65653 2.65914 2.06648 2.67147 2.06713 2.67274 2.06961 2.06759 2.23351 2.03011 2.00750 2.05489 2.06866 2.13369 2.07886 2.06319 2.15063 2.06924 2.05583 2.15850 2.06777 2.15282 2.05459 2.07566 2.15879 2.04863 2.07529 2.10917 2.08926 2.08434 2.10882 2.08357 2.09073 2.10291 2.13880 2.04063 2.10971 2.04131 2.13215 2.10987 2.04012 2.13304 2.10345 2.09316 2.08647 2.10573 2.09126 2.08616 2.09812 2.09879 2.08616 2.09671 2.09920 2.08711 2.08078 2.06586 2.13642 2.11196 2.07427 2.09691 2.08679 2.09062 2.10577 2.10958 2.07841 2.09516 2.08075 2.09134 2.11108 2.22873 -0.98082 -0.73701 2.33663 3.04197 -0.14546 -0.27356 2.82220 -0.03888 3.11986 -0.01404 -3.12207 3.07536 -0.08402 -0.00045 3.12335 -3.12022 -0.02949 -0.04697 3.04376 0.04649 -3.11245 -3.07816 0.04609 3.11784 -0.05511 -0.04160 3.06863 0.05722 -3.11842 -3.03623 0.07132 3.14019 -0.01365 -0.05258 3.07676 3.10745 -0.02928 -0.01777 3.12869 3.06986 -0.05373 -0.03984 3.11976 0.00805 3.13470 -3.10227 0.02438 0.00095 3.13317 -3.12835 0.00387 -0.01008 3.11468 -3.10834 0.01642 -3.11992 0.01091 -0.02263 3.10821 -0.01628 -3.14123 3.12019 -0.00476 -0.01216 -3.13404 3.11045 -0.01142 0.02168 -3.13643 -3.10503 0.02005 0.03256 -3.12861 -3.09968 0.02233 3.12629 -0.01741 0.00139 3.14088 0.01139 -3.14009 -3.11931 0.01240 -0.01342 3.13552 3.13030 -0.00395 0.00718 3.14134 -3.12443 0.00973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000029 0.005538 0.001503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.196446e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 18 4 11 23 7 8 5 6 7 9 8 10 12 13 14 24 15 25 18 19 16 26 17 27 16 28 17 29 30 31 20 21 32 22 33 22 34 35 1.9754 1.4187 1.4066 1.0245 1.3707 1.3708 1.4328 1.4317 1.4596 1.439 1.4618 1.4393 1.4392 1.4403 1.3932 1.0957 1.3921 1.0934 1.4261 1.4264 1.3913 1.0942 1.3906 1.0942 1.4366 1.0954 1.4374 1.0954 1.0955 1.0955 1.4057 1.4071 1.0935 1.4137 1.0939 1.4143 1.0952 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 11 7 2 2 5 4 4 7 4 4 8 3 3 5 3 3 6 5 5 14 6 6 15 2 2 18 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 1 1 11 11 11 21 18 18 22 19 19 22 20 20 21 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 23 23 8 5 6 6 7 9 9 8 10 10 5 12 12 6 13 13 14 24 24 15 25 25 18 19 19 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 11 20 20 21 32 32 22 33 33 22 34 34 21 35 35 127.9388 116.3273 115.0363 117.7301 118.5376 122.2403 119.1107 118.2098 123.2254 118.5571 117.7955 123.6653 118.4765 123.3493 117.7099 118.9335 123.6909 117.388 118.8945 120.8454 119.7172 119.4133 120.8281 119.3686 119.7995 120.4959 122.5348 116.9206 120.8745 116.9545 122.1705 120.8904 116.883 122.218 120.5204 119.9211 119.5529 120.6466 119.8267 119.5245 120.2107 120.2503 119.5323 120.1383 120.2741 119.578 119.2219 118.3702 122.4011 121.0067 118.8446 120.1457 119.5692 119.7888 120.6418 120.8708 119.0807 120.0461 119.2175 119.8191 120.9621 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 11 11 23 23 4 4 23 23 8 8 7 7 2 2 6 6 2 2 5 5 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 3 3 5 5 3 3 6 6 5 5 24 24 6 6 25 25 2 2 19 19 2 2 18 18 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 1 1 11 11 11 11 32 32 18 18 33 33 19 19 34 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 11 11 11 11 7 7 8 8 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 6 5 6 18 19 18 19 5 12 6 13 7 9 7 9 8 10 8 10 3 12 3 12 14 24 14 24 3 13 3 13 15 25 15 25 16 26 16 26 17 27 17 27 16 28 16 28 17 29 17 29 1 20 1 20 21 32 21 32 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 127.6096 -56.2653 -42.2696 133.8555 174.2974 -8.3201 -15.7132 161.6693 -2.2416 178.7522 -0.7803 -178.8788 176.2369 -4.7928 -0.0119 178.9584 -178.8 -1.7277 -2.6964 174.376 2.659 -178.3463 -176.3603 2.6344 178.6498 -3.1464 -2.3833 175.8205 3.2635 -178.6649 -173.9646 4.107 179.9323 -0.7811 -3.0141 176.2725 178.0397 -1.6856 -1.0118 179.2629 175.8852 -3.0743 -2.3077 178.7328 0.4669 179.5985 -177.7422 1.3893 0.0393 179.5041 -179.2442 0.2205 -0.5603 178.4721 -178.0856 0.9469 -178.7731 0.5947 -1.3025 178.0652 -0.9329 -179.9876 178.7779 -0.2769 -0.6874 -179.5515 178.2157 -0.6484 1.2361 -179.7023 -177.8986 1.163 1.8774 -179.2506 -177.589 1.283 179.1212 -0.9998 0.0809 179.9599 0.6515 -179.9072 -178.7082 0.7332 -0.7775 179.6446 179.3445 -0.2334 0.42 179.993 -179.016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.1206999999998 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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 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 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21195 0.79728 1.36215 1.36078 0.95646 0.52586 0.55150 0.17440 0.02365 0.02403 0.00954 1.15895 0.83125 0.79808 0.76743 0.93585 1.24711 0.98033 0.08809 0.52107 0.19363 1.15964 0.83033 0.88002 0.75253 1.15567 0.93639 0.86562 0.29640 -0.17288 0.27244 1.17430 0.81370 0.75852 0.35013 0.82711 0.96662 0.80071 0.03428 -0.07600 0.20068 1.17423 0.81362 0.75940 0.39718 0.92931 0.94295 0.79745 -0.12274 -0.11524 0.18455 1.17423 0.81362 0.75942 0.39717 0.92924 0.94296 0.79748 -0.12247 -0.11502 0.18443 1.17425 0.81371 0.77114 0.30837 0.92047 0.92074 0.80295 0.15129 0.01451 0.20503 1.17425 0.81371 0.77113 0.30852 0.92010 0.92108 0.80291 0.15254 0.01319 0.20507 1.17432 0.81395 0.75169 0.55390 0.94346 0.91997 0.77283 0.18887 0.01501 0.23392 1.17432 0.81395 0.75174 0.55400 0.94349 0.91995 0.77272 0.18903 0.01462 0.23355 1.17436 0.81398 0.76819 0.25418 0.85603 0.81096 0.92444 -0.21083 0.17319 -0.20520 1.17435 0.81396 0.75533 0.53769 0.94178 0.92449 0.76657 0.18907 -0.00279 0.22105 1.17435 0.81396 0.75532 0.53764 0.94179 0.92443 0.76660 0.18860 -0.00230 0.22109 1.17437 0.81406 0.75526 0.52879 0.91715 0.94942 0.76392 0.01333 0.13094 0.22021 1.17437 0.81406 0.75526 0.52879 0.91722 0.94933 0.76390 0.01412 0.13008 0.22026 1.17438 0.81408 0.75683 0.53214 0.91722 0.94620 0.76160 0.01067 0.10101 0.22012 1.17438 0.81408 0.75684 0.53219 0.91711 0.94630 0.76154 0.00980 0.10191 0.22012 1.17432 0.81394 0.72920 0.76293 0.94545 0.89046 0.76545 0.16014 0.30737 -0.05322 1.17428 0.81407 0.75100 0.50026 0.94936 0.80562 0.90035 0.15672 0.25052 0.05635 1.17437 0.81405 0.75725 0.49527 0.93215 0.76903 0.92810 0.10347 0.21939 -0.01017 1.17439 0.81410 0.75663 0.51419 0.92123 0.75167 0.94855 -0.04587 0.24356 0.15019 1.17434 0.81417 0.75176 0.50721 0.93670 0.78914 0.91329 0.10377 0.25280 0.02352 0.49369 0.20794 0.51698 0.21684 0.51698 0.21665 0.51567 0.21729 0.51568 0.21727 0.51999 0.23980 0.52000 0.23975 0.51960 0.23994 0.51961 0.23993 0.51694 0.22176 0.51669 0.23586 0.51988 0.24607 0.51903 0.24410 -0.6900 0.0080 -0.2730 0.7421 -136.0435 -120.2192 -134.9514 0.0672 2.8070 0.0205 -5.6388 10.1855 -4.5467 0.0672 2.8070 0.0205 66.5854 -0.4224 -75.4120 86.1696 0.0598 -48.8127 19.9692 0.0083 -21.0766 -0.0110 -5621.4861 -2621.7564 -1104.9361 1.9595 323.4149 0.9888 -0.1576 292.6701 -0.3439 -1427.2887 -1184.0827 -779.3524 -0.3174 39.0079 0.0368 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 0 336.1206999999998 AuxInfo=1/0/N:14,15,22,16,17,21,9,10,20,12,13,19,5,6,18,7,8,11,4,1,3,2/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35BrNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s1s11;s11;s18;s19;s20s21;s2;s9;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.146296 0.000000 7.352581 4.310766 0.000000 4.518973 1.418665 2.893401 0.000000 5.268250 2.451059 2.491831 1.432804 0.000000 5.459701 2.495888 2.497817 1.431703 2.469546 0.000000 6.677518 3.774912 1.370717 2.482073 1.459644 2.819523 0.000000 6.831355 3.801699 1.370770 2.477634 2.811381 1.461837 2.346581 0.000000 5.050887 2.901128 3.770032 2.526451 1.438964 3.812860 2.491842 4.246174 0.000000 5.435961 2.986575 3.772306 2.530957 3.814642 1.439251 4.251368 2.492937 5.052940 0.000000 2.947359 1.406552 5.324106 2.538632 3.650736 3.238898 4.922324 4.628562 4.012805 3.257823 0.000000 7.627474 4.946305 2.405117 3.792994 2.496855 4.258374 1.439152 3.654713 2.844367 5.688469 6.117587 0.000000 7.907958 4.993217 2.402082 3.790853 4.251696 2.499253 3.653124 1.440323 5.685823 2.845475 5.633646 4.806266 0.000000 6.245804 4.292481 4.221594 3.790508 2.463221 4.931396 2.852816 5.045412 1.393211 6.266749 5.387276 2.451785 6.441804 0.000000 6.719417 4.377411 4.218819 3.791856 4.928579 2.462262 5.045181 2.851786 6.264793 1.392058 4.563869 6.439496 2.450925 7.386591 0.000000 7.449151 5.151974 3.685413 4.292418 2.860597 5.113886 2.462126 4.807836 2.457193 6.537268 6.310796 1.391347 6.071128 1.436612 7.463332 0.000000 7.866172 5.222737 3.682104 4.292856 5.109656 2.862336 4.806839 2.462669 6.536288 2.458449 5.611281 6.069766 1.390566 7.465816 1.437422 7.265719 0.000000 1.975449 2.459292 6.671415 3.809600 4.826081 4.550732 6.185718 5.978125 4.915929 4.377080 1.426121 7.306477 6.949464 6.248985 5.623896 7.337065 6.807425 0.000000 4.265183 2.484121 5.377186 3.051680 4.154917 3.346395 5.195342 4.579496 4.706557 3.222861 1.426359 6.428272 5.388871 6.008690 4.299491 6.771582 5.276737 2.431106 0.000000 2.918479 3.758182 7.790160 5.015045 6.063501 5.597439 7.382910 7.012216 6.152552 5.222426 2.481606 8.518127 7.856275 7.456846 6.314203 8.554567 7.564757 1.405734 2.826514 0.000000 4.772892 3.764986 6.706056 4.456627 5.537625 4.658263 6.568497 5.853918 5.983179 4.285215 2.466252 7.773130 6.503596 7.254837 5.153304 8.072100 6.208292 2.797825 1.407140 2.439411 0.000000 4.249828 4.273686 7.810098 5.282135 6.369309 5.644968 7.554048 6.962654 6.619901 5.184281 2.867647 8.731077 7.663351 7.911173 6.107330 8.890192 7.300290 2.436384 2.454099 1.413695 1.414310 0.000000 2.587693 1.024499 4.823948 2.085998 2.694055 3.286807 4.090190 4.491206 2.730505 3.818806 2.060979 5.082281 5.739194 4.055406 5.196778 5.071390 6.027797 2.597858 3.350289 3.992845 4.513012 4.781370 0.000000 4.179632 2.582748 4.675398 2.778822 2.198712 4.197679 3.487764 4.927537 1.095695 5.238091 3.503681 3.939182 6.354238 2.154290 6.555116 3.447242 7.038632 4.163234 4.366120 5.371840 5.528083 5.968463 2.202789 0.000000 4.607314 2.674366 4.673993 2.779434 4.195787 2.193270 4.928320 3.484944 5.231389 1.093377 2.630429 6.351294 3.938531 6.548918 2.155484 7.032238 3.448912 3.518427 2.773260 4.300171 3.698106 4.374845 3.449418 5.188938 0.000000 8.654881 5.895992 2.583713 4.646380 3.471503 4.853184 2.167032 3.950278 3.938095 6.239206 7.048634 1.094202 4.848587 3.459948 6.795751 2.180439 6.200670 8.287668 7.258188 9.481887 8.591457 9.624140 6.089520 5.032843 7.018938 0.000000 8.902966 5.932780 2.577643 4.642348 4.843460 3.473535 3.944877 2.167287 6.234538 3.939167 6.635974 4.845924 1.094226 6.796498 3.459676 6.200492 2.180242 7.978597 6.361654 8.898848 7.471414 8.676378 6.635881 7.019467 5.032176 4.640228 0.000000 6.437961 4.947037 5.315998 4.681899 3.455708 5.916235 3.947909 6.121185 2.159504 7.200818 5.941202 3.436565 7.526846 1.095410 8.376938 2.194570 8.523805 6.621252 6.631155 7.778566 7.786876 8.314007 4.562779 2.477823 7.382934 4.361368 7.890831 0.000000 7.002095 5.040576 5.312525 4.684052 5.913780 3.454279 6.120190 3.946730 7.198626 2.157451 5.011668 7.522800 3.435557 8.375606 1.095400 8.519308 2.194983 5.881372 4.701991 6.396655 5.315297 6.138856 5.834768 7.389895 2.480262 7.887925 4.361109 9.336600 0.000000 8.382688 6.220148 4.564888 5.387783 3.955895 6.181858 3.456965 5.776996 3.441098 7.610340 7.365639 2.161373 6.966775 2.194380 8.495206 1.095452 8.215618 8.351891 7.818499 9.557430 9.093260 9.901149 6.085518 4.339347 8.124001 2.525893 6.978998 2.516935 9.561406 0.000000 8.852177 6.294409 4.560823 5.388295 6.177305 3.957644 5.775024 3.457795 7.609776 3.442085 6.613790 6.964474 2.160967 8.498108 2.195650 8.215399 1.095503 7.767066 6.197366 8.440676 7.008191 8.098059 7.099885 8.131290 4.341756 6.977766 2.526333 9.566834 2.518070 9.124328 0.000000 5.122425 2.719972 4.577222 2.738225 3.739929 2.788287 4.541660 3.798944 4.504524 2.875573 2.176078 5.785880 4.562666 5.721370 3.831190 6.282431 4.576547 3.424469 1.093540 3.919846 2.172880 3.443304 3.700682 4.413204 2.815440 6.521379 5.469382 6.458148 4.397190 7.320790 5.496402 0.000000 2.993736 4.626491 8.784071 5.956179 6.961859 6.584165 8.324761 8.018860 6.931839 6.170754 3.464048 9.420693 8.866738 8.199377 7.241820 9.371535 8.537364 2.168078 3.920285 1.093886 3.437546 2.184364 4.684021 6.064113 5.191103 10.411999 9.920454 8.423649 7.247493 10.347708 9.395102 5.013566 0.000000 5.867938 4.643690 7.019648 5.112276 6.139281 5.126401 7.011963 6.152686 6.668946 4.720768 3.449978 8.200374 6.642525 7.876063 5.368032 8.581865 6.301165 3.892933 2.162756 3.434686 1.095181 2.179629 5.468272 6.315079 4.294293 8.937041 7.543565 8.442792 5.481544 9.579899 6.996337 2.488675 4.348973 0.000000 5.093455 5.367729 8.821474 6.358566 7.437561 6.660504 8.599774 7.946860 7.665474 6.116372 3.961743 9.768039 8.565836 8.931070 6.921685 9.918421 8.121065 3.427436 3.448337 2.175751 2.188506 1.094114 5.855913 6.991744 5.302957 10.648499 9.568570 9.295298 6.840834 10.914447 8.845634 4.350837 2.515294 2.525589 0.000000 0.3112343 0.1631541 0.1243440 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= 243 243 243 243 243 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12403 NPrTT= 63676 LenC2= 11109 LenP2D= 36067. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 4.71D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 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= 242 242 242 242 242 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -853.253761779911 -853.318031699234 -0.064269919324 -853.412234831022 -0.094203131788 -853.050138398792 0.362096432230 -853.523884881076 -0.473746482284 -853.547570525379 -0.023685644303 -853.555398926188 -0.007828400808 -853.555923832810 -0.000524906622 -853.555951821876 -0.000027989066 -853.555957126579 -0.000005304703 -853.555957530741 -0.000000404162 -853.555957547988 -0.000000017247 -853.555957551958 -0.000000003970 -853.555957552070 -0.000000000112 -853.555957552067 0.000000000004 -853.555957552 15 8.418688307369e+02 -5.161361854852e+03 1.874315071980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=476883489. IVT= 204611 IEndB= 204611 NGot= 939524096 MDV= 470266980 LenX= 470266980 LenY= 470205530 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.71481105e-01 3.14041175e-03 -1.07421820e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 7 7 6 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 0.000534180 -0.000001975 0.026287854 -0.011479215 0.000280925 0.022803038 0.032542322 -0.000138445 -0.010089781 -0.022891104 0.000093106 -0.009372028 -0.028158482 -0.002828055 0.008078845 -0.028128399 0.002878884 0.007991609 0.011861339 -0.013051416 -0.002507222 0.011956612 0.013055626 -0.002554715 -0.010501283 0.027409051 0.003152427 -0.010571438 -0.027404579 0.003139819 0.036185614 -0.000376871 0.003122592 0.023949509 0.036782544 -0.006972266 0.023687640 -0.037025236 -0.006964136 -0.029117152 -0.002222030 0.008638387 -0.029088710 0.002498654 0.008616688 0.031614090 -0.007219354 -0.009407630 0.031669615 0.007132154 -0.009383300 -0.010237128 0.000084940 -0.010070865 -0.001222173 -0.000003776 -0.019314504 -0.008136544 0.000025670 0.002395503 0.004372171 0.000002867 -0.005998343 -0.012537970 0.000006555 -0.008734011 -0.004019213 0.000006365 0.008703552 -0.005001877 -0.005812933 0.000960591 -0.005026148 0.005862085 0.000995474 0.003787035 -0.004422553 -0.001041254 0.003823918 0.004419356 -0.001044086 -0.003732674 0.005230061 0.001069029 -0.003772091 -0.005230076 0.001079471 0.004202153 0.004654444 -0.001217313 0.004179695 -0.004705538 -0.001223262 0.006994790 0.000025929 0.002298132 -0.003182066 0.000001516 0.004784039 0.001030568 0.000010648 -0.006112678 -0.005587580 -0.000018542 -0.002109657 0.037025236 0.013161912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.584794687419 -853.584859850132 -0.000065162713 -853.584853528330 0.000006321803 -853.584860476293 -0.000006947963 -853.584860657996 -0.000000181703 -853.584860683206 -0.000000025209 -853.584860685013 -0.000000001807 -853.584860685079 -0.000000000066 -853.584860685124 -0.000000000045 -853.584860685127 -0.000000000003 -853.584860685 10 8.403533320951e+02 -5.114024893121e+03 1.851484496675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=476883489. IVT= 204611 IEndB= 204611 NGot= 939524096 MDV= 470266980 LenX= 470266980 LenY= 470205530 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= 30628 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.043797 -13.994344 -9.976079 -9.971579 -9.968665 -9.947256 -9.947049 -9.931208 -9.930281 -9.926500 -9.919656 -9.919043 -9.918529 -9.918013 -9.916778 -9.916005 -9.915731 -9.915445 -9.914119 -9.910084 -9.908876 -0.894037 -0.865914 -0.801555 -0.784014 -0.766947 -0.758324 -0.731886 -0.694480 -0.687463 -0.682864 -0.674953 -0.658991 -0.608112 -0.580436 -0.579096 -0.560783 -0.540931 -0.537836 -0.507295 -0.503524 -0.484380 -0.478952 -0.447610 -0.432840 -0.424251 -0.422908 -0.415352 -0.406261 -0.402470 -0.392022 -0.388481 -0.385368 -0.380580 -0.376865 -0.363252 -0.344778 -0.339058 -0.331996 -0.323693 -0.319010 -0.317574 -0.313654 -0.304057 -0.290177 -0.286405 -0.274559 -0.268337 -0.239759 -0.232269 -0.230000 -0.207181 -0.205671 -0.183617 -0.108300 -0.059618 -0.056330 -0.052481 -0.040225 -0.038741 -0.010887 0.007093 0.027802 0.041356 0.047622 0.077808 0.086158 0.090160 0.103748 0.104799 0.110566 0.118435 0.124986 0.130250 0.133740 0.134923 0.139706 0.143012 0.149930 0.157156 0.161822 0.166267 0.179063 0.194102 0.196803 0.205836 0.213638 0.217063 0.223700 0.225664 0.233080 0.244068 0.247875 0.249735 0.253613 0.261015 0.266891 0.271113 0.279625 0.283611 0.293090 0.303587 0.305986 0.315992 0.320307 0.324146 0.331305 0.332188 0.342823 0.343751 0.349220 0.351643 0.356046 0.363962 0.364687 0.368296 0.370937 0.372659 0.374810 0.377177 0.378314 0.385060 0.388133 0.391623 0.400765 0.401458 0.411242 0.414138 0.420590 0.423551 0.427558 0.430858 0.439965 0.448303 0.451869 0.461492 0.465085 0.476010 0.482067 0.491864 0.504114 0.515345 0.531402 0.534000 0.541580 0.555175 0.559747 0.570318 0.590424 0.598395 0.603457 0.607195 0.615565 0.623414 0.630119 0.634375 0.648943 0.658227 0.668132 0.681824 0.696324 0.705022 0.718807 0.726773 0.733687 0.771615 0.797324 0.799179 0.826510 0.874628 0.891982 0.903943 0.922199 0.926395 0.933623 0.941073 0.949416 0.957635 0.966803 0.980590 0.999444 1.007822 1.014279 1.020870 1.047024 1.058157 1.120340 1.127641 1.132214 1.141375 1.147135 1.170192 1.196859 1.205998 1.222189 1.242072 1.258596 1.285080 1.319117 1.357006 1.457874 1.470313 1.501362 1.511747 1.555832 8.003499 22.253493 22.316347 22.445076 22.501674 22.523744 22.557612 22.562749 22.571158 22.596293 22.629600 22.636031 22.659120 22.675652 22.684962 22.696748 22.752672 22.763498 22.769630 22.793839 31.547543 31.579561 22.044970 22.045235 15.956508 15.954818 15.956171 15.953312 15.953527 15.952431 15.952692 15.955029 15.955792 15.954127 15.954467 15.955795 15.955723 15.956049 15.955381 15.955562 15.954037 15.954005 15.953977 1.805012 1.816919 1.376980 1.500267 1.619672 0.922622 1.620504 1.608511 1.658473 1.663406 1.579593 1.700181 1.616781 1.571489 1.439648 1.493616 1.534461 1.500490 1.530778 1.300709 1.241322 1.299464 1.236893 1.537021 1.297754 1.391503 1.322828 1.261189 1.448246 1.185529 1.256043 1.144223 1.491754 1.123671 1.068818 1.391489 1.303293 1.026738 1.329874 1.378689 1.416033 1.385224 1.393787 1.119320 0.843682 0.971136 1.013627 1.141934 1.203050 1.109257 1.877641 1.383724 1.492192 1.493975 1.443820 1.452778 1.431277 1.531757 1.473231 1.635085 1.581969 0.613843 0.300546 0.347464 1.286711 1.722333 1.731170 1.274428 1.177039 1.323000 1.471676 1.220610 1.197375 1.246966 1.776736 1.205567 1.340287 1.394923 1.315825 1.366128 1.422659 1.300158 1.159744 1.579657 1.375111 1.507147 1.193930 1.717822 1.332422 1.759345 1.046023 1.400569 1.270430 1.304318 1.370780 1.449508 1.473679 1.354264 1.633866 1.463971 1.538433 1.526605 1.541404 1.568181 1.734091 1.630382 1.634701 1.623147 1.550417 1.518928 1.982685 1.507863 1.603618 1.696285 1.873402 1.534827 1.709992 2.044048 1.666549 1.613397 1.753388 1.682359 1.967344 1.561053 2.006804 1.981514 1.951028 1.904559 1.973672 1.781809 2.040840 1.773144 2.001944 1.571669 1.509304 1.984035 2.135170 2.132320 1.903173 1.952398 2.418969 2.059727 1.991963 1.902780 1.963260 2.345894 2.096749 2.034583 2.143434 2.767596 2.601074 2.587559 2.547949 1.951076 2.137359 2.381402 2.670771 2.282970 2.486251 2.548377 2.703635 2.369943 2.421632 2.103212 2.291497 2.214711 2.250948 2.294077 2.694679 2.627205 2.884959 2.713158 2.904839 2.849524 2.913964 2.853282 2.888776 2.839764 2.887950 2.834828 2.835705 2.801013 2.912735 2.810796 2.794741 2.891619 2.729901 2.611531 2.717529 2.926967 2.805021 2.772919 2.721854 2.668474 3.101243 2.929204 2.738822 2.732467 2.818060 2.914077 2.999765 3.000357 3.970503 4.098952 3.532927 57.408643 57.408731 57.406870 57.411226 57.404769 57.402446 57.398313 57.400224 57.415105 57.406656 57.390842 57.391082 57.397964 57.401165 57.404953 57.394166 57.379945 57.382547 57.384523 80.070441 80.066843 8.403533320951D+02 PT10036.500S 2017-04-28T17:39:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br N N C 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 0.002405 -0.521787 0.023849 0.149927 0.239292 0.238939 -0.082462 -0.082511 -0.367932 -0.367374 0.640708 -0.321480 -0.321473 -0.267436 -0.267394 -0.234257 -0.234280 -0.496042 -0.358513 -0.182912 -0.228638 -0.266699 0.298374 0.266181 0.266374 0.267041 0.267046 0.240213 0.240245 0.240462 0.240454 0.261300 0.247453 0.234056 0.236873 0.00000 -9.94726 -9.94705 -9.93121 -9.93028 -9.92650 -9.91966 -9.91904 -9.91853 -9.91801 -9.91678 -9.91601 -9.91573 -9.91544 -9.91412 -9.91008 -9.90888 -0.89404 -0.86591 -0.80155 -0.78401 -0.76695 -0.75832 -0.73189 -0.69448 -0.68746 -0.68286 -0.67495 -0.65899 -0.60811 -0.58044 -0.57910 -0.56078 -0.54093 -0.53784 -0.50730 -0.50352 -0.48438 -0.47895 -0.44761 -0.43284 -0.42425 -0.42291 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0.27703 0.18620 -0.04391 0.16623 0.45103 -0.52119 0.25172 -0.00097 0.14806 0.57175 -0.20444 0.68546 0.41910 0.32328 0.26953 0.13901 -0.39209 -0.10521 0.37899 -1.45252 -1.07447 1.15748 2.42072 -0.07809 0.88405 0.09942 -0.78116 -0.49298 0.21044 -0.59509 0.57246 1.67020 -1.78766 -0.83463 -2.07380 0.44772 -0.84168 0.52625 -0.55245 -0.27138 -0.04891 -0.04191 0.00182 -0.03427 -0.10582 -0.07007 0.02816 -0.06529 0.00219 0.00094 0.04053 -0.03904 -0.01193 0.00566 0.02728 -0.00543 0.04462 -0.02334 -0.00086 -0.01468 0.00137 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 1.21424 0.78904 1.36006 1.29197 1.01022 0.53647 0.50207 0.24732 0.02269 0.02138 0.01182 1.15902 0.83120 0.80705 0.77231 0.94481 1.13853 1.05620 0.11678 0.39545 0.28102 1.15977 0.83022 0.88558 0.78491 1.13179 0.92200 0.86391 0.27917 -0.09908 0.27626 1.17435 0.81382 0.75686 0.36354 0.82211 0.94856 0.80060 -0.00297 -0.10037 0.18989 1.17431 0.81376 0.74898 0.48410 0.90955 0.91423 0.79621 -0.16929 -0.12587 0.21873 1.17431 0.81377 0.74994 0.45208 0.89983 0.91264 0.80721 -0.12475 -0.10922 0.19605 1.17438 0.81378 0.76612 0.40286 0.90373 0.89483 0.78060 0.10033 0.04375 0.21197 1.17439 0.81378 0.76546 0.41071 0.88918 0.90448 0.78321 0.15132 0.01194 0.20548 1.17436 0.81401 0.74970 0.55695 0.93973 0.90748 0.77121 0.17499 0.03774 0.25241 1.17436 0.81396 0.75252 0.54819 0.93477 0.90877 0.77520 0.18082 0.01061 0.23340 1.17438 0.81404 0.76402 0.30037 0.85071 0.82823 0.89584 -0.17339 0.14449 -0.17295 1.17440 0.81399 0.75647 0.54655 0.93910 0.91230 0.75590 0.18293 0.00380 0.22278 1.17440 0.81399 0.75602 0.54896 0.93550 0.90966 0.76253 0.16661 0.01541 0.22554 1.17441 0.81411 0.75433 0.54409 0.90679 0.93925 0.75679 -0.00400 0.13806 0.23664 1.17441 0.81410 0.75370 0.54844 0.90015 0.94015 0.76369 0.02569 0.12182 0.22250 1.17442 0.81413 0.75561 0.54844 0.91020 0.93701 0.75525 0.02125 0.08466 0.23252 1.17442 0.81412 0.75536 0.55212 0.89859 0.94168 0.76226 0.00678 0.10556 0.22615 1.17446 0.81390 0.73372 0.76999 0.93572 0.85027 0.75149 0.14625 0.25410 0.04304 1.17433 0.81406 0.75131 0.51597 0.94874 0.81216 0.86861 0.13724 0.21824 0.07684 1.17440 0.81408 0.75728 0.51808 0.92661 0.78885 0.89758 0.11012 0.18142 0.02008 1.17442 0.81413 0.75594 0.52835 0.90875 0.77943 0.91626 -0.04446 0.23100 0.16048 1.17438 0.81419 0.75236 0.52909 0.92968 0.79938 0.88404 0.09717 0.22269 0.05847 0.48789 0.20476 0.51577 0.25192 0.51532 0.21617 0.51208 0.22142 0.51214 0.22172 0.51558 0.25361 0.51565 0.25216 0.51521 0.25123 0.51530 0.25155 0.51330 0.21059 0.51242 0.23984 0.51504 0.25258 0.51441 0.24883 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 Br N N C 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 -0.007275 -0.502387 -0.034528 0.233618 0.235297 0.228132 -0.092357 -0.109958 -0.378577 -0.332596 0.574253 -0.308214 -0.308602 -0.260465 -0.264648 -0.233491 -0.237057 -0.472937 -0.317498 -0.188480 -0.224300 -0.261460 0.307352 0.232318 0.268507 0.266499 0.266144 0.230807 0.232187 0.233560 0.233149 0.276111 0.247747 0.232383 0.236764 0.00000 -6.70058882e-01 -5.74357474e-03 -2.54134518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7031 -0.0146 -0.6459 1.8216 -133.2041 -120.1656 -137.9116 3.9822 3.3513 5.9938 -2.7770 10.2615 -7.4845 3.9822 3.3513 5.9938 62.8970 -30.7820 -69.4461 80.4310 -21.4672 -45.3141 22.2983 -18.5624 -17.6210 -4.6284 -5774.4417 -2855.3736 -1043.3242 -62.9561 305.0770 -167.3604 -270.0672 260.1025 -305.0643 -1478.7195 -1226.1744 -772.3168 -51.5206 56.0770 -66.5698 0 -853.5848607 3.345E-9 6.584E-5 -2.0646363,7.6291536,-5.5645173,2.960643,2.4916035,4.4562457 C01[X(C19H13Br1N2)] -0.6700589 -0.0057436 -0.2541345 @ -0.000002458 0.000009846 0.000018827 0.000010488 0.000013163 -0.000079853 -0.000044380 0.000243591 0.000070157 0.000011560 0.000178665 0.000042146 -0.000086365 -0.000146863 -0.000006797 0.000125109 -0.000139539 -0.000015248 0.000113617 -0.000260256 -0.000075197 -0.000169287 -0.000145316 -0.000013828 0.000029784 0.000149297 0.000017966 0.000007113 0.000095111 0.000010050 -0.000055178 0.000020906 0.000081392 0.000000249 0.000113025 0.000025317 0.000025754 0.000095053 0.000022343 -0.000158873 -0.000045451 0.000008880 0.000052796 -0.000022683 -0.000023129 0.000132910 -0.000066727 -0.000019226 -0.000039389 -0.000044417 0.000015587 0.000102562 -0.000014959 -0.000060611 -0.000001875 0.000010715 -0.000015888 -0.000051702 -0.000005654 -0.000021901 0.000021847 -0.000016934 -0.000018817 -0.000012108 0.000013504 0.000025836 -0.000013363 0.000002243 0.000021293 -0.000015915 -0.000023900 -0.000000332 -0.000002141 -0.000015960 -0.000005838 0.000005950 0.000004099 0.000002924 0.000000457 -0.000010297 0.000006083 0.000015267 0.000004286 0.000004158 -0.000012568 0.000002583 0.000001245 -0.000002837 0.000005579 0.000000564 0.000000700 0.000002953 0.000000893 0.000001184 -0.000012513 0.000004182 0.000011330 0.000004701 0.000004485 -0.000004296 0.000003543 -0.000008105 0.000004054 -0.000001395 -0.000019560 336.1206999999998 AuxInfo=1/0/N:14,15,22,16,17,21,9,10,20,12,13,19,5,6,18,7,8,11,4,1,3,2/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35BrNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s1s11;s11;s18;s19;s20s21;s2;s9;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000026673 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H13BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.1206999999998 0 1 AuxInfo=1/0/N:14,15,22,16,17,21,9,10,20,12,13,19,5,6,18,7,8,11,4,1,3,2/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35BrNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s1s11;s11;s18;s19;s20s21;s2;s9;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11614.inp" -scrdir="/scratch/" chk=000026673-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 000026673 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 79 14 14 12 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 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 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 3 2 2 0 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 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| 0.000219 0.000070 0.052924 0.010429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.746255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1568.6021780590 247 575 247 74 74 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 35 35 35 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 0 336.1206999999998 AuxInfo=1/0/N:14,15,22,16,17,21,9,10,20,12,13,19,5,6,18,7,8,11,4,1,3,2/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35BrNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s1s11;s11;s18;s19;s20s21;s2;s9;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.146297 0.000000 7.352582 4.310766 0.000000 4.518973 1.418665 2.893401 0.000000 5.268250 2.451059 2.491832 1.432803 0.000000 5.459702 2.495888 2.497817 1.431703 2.469546 0.000000 6.677519 3.774912 1.370716 2.482073 1.459644 2.819523 0.000000 6.831355 3.801698 1.370771 2.477633 2.811381 1.461837 2.346581 0.000000 5.050888 2.901127 3.770032 2.526450 1.438964 3.812860 2.491843 4.246173 0.000000 5.435962 2.986575 3.772307 2.530957 3.814642 1.439251 4.251368 2.492937 5.052939 0.000000 2.947360 1.406552 5.324106 2.538632 3.650736 3.238898 4.922324 4.628561 4.012804 3.257823 0.000000 7.627474 4.946305 2.405117 3.792993 2.496855 4.258373 1.439152 3.654713 2.844366 5.688469 6.117586 0.000000 7.907958 4.993217 2.402082 3.790853 4.251696 2.499252 3.653124 1.440323 5.685823 2.845475 5.633645 4.806266 0.000000 6.245804 4.292481 4.221594 3.790507 2.463221 4.931396 2.852816 5.045412 1.393212 6.266749 5.387275 2.451784 6.441804 0.000000 6.719417 4.377411 4.218820 3.791856 4.928579 2.462262 5.045181 2.851786 6.264793 1.392058 4.563869 6.439496 2.450926 7.386591 0.000000 7.449151 5.151974 3.685413 4.292418 2.860598 5.113887 2.462126 4.807836 2.457194 6.537269 6.310796 1.391348 6.071128 1.436612 7.463332 0.000000 7.866173 5.222738 3.682104 4.292856 5.109656 2.862336 4.806839 2.462669 6.536288 2.458449 5.611281 6.069766 1.390566 7.465816 1.437423 7.265720 0.000000 1.975450 2.459292 6.671415 3.809600 4.826081 4.550732 6.185718 5.978125 4.915928 4.377080 1.426121 7.306476 6.949464 6.248985 5.623896 7.337065 6.807425 0.000000 4.265184 2.484121 5.377187 3.051681 4.154918 3.346396 5.195343 4.579496 4.706557 3.222862 1.426359 6.428272 5.388871 6.008690 4.299491 6.771583 5.276737 2.431106 0.000000 2.918480 3.758182 7.790161 5.015046 6.063501 5.597439 7.382910 7.012215 6.152552 5.222426 2.481607 8.518127 7.856275 7.456846 6.314202 8.554568 7.564757 1.405735 2.826514 0.000000 4.772892 3.764986 6.706056 4.456628 5.537625 4.658263 6.568497 5.853917 5.983178 4.285214 2.466252 7.773129 6.503595 7.254837 5.153304 8.072100 6.208292 2.797824 1.407139 2.439411 0.000000 4.249828 4.273686 7.810099 5.282136 6.369310 5.644969 7.554049 6.962654 6.619901 5.184281 2.867647 8.731077 7.663351 7.911173 6.107330 8.890192 7.300291 2.436384 2.454099 1.413695 1.414311 0.000000 2.587694 1.024499 4.823948 2.085998 2.694055 3.286807 4.090190 4.491206 2.730504 3.818807 2.060979 5.082280 5.739194 4.055405 5.196778 5.071389 6.027798 2.597858 3.350289 3.992846 4.513012 4.781370 0.000000 4.179632 2.582748 4.675399 2.778822 2.198712 4.197679 3.487765 4.927537 1.095695 5.238091 3.503681 3.939182 6.354238 2.154290 6.555116 3.447242 7.038632 4.163233 4.366120 5.371840 5.528083 5.968463 2.202789 0.000000 4.607314 2.674366 4.673993 2.779434 4.195787 2.193270 4.928320 3.484943 5.231388 1.093377 2.630429 6.351293 3.938530 6.548918 2.155483 7.032238 3.448912 3.518427 2.773259 4.300171 3.698106 4.374846 3.449418 5.188938 0.000000 8.654881 5.895992 2.583712 4.646380 3.471503 4.853184 2.167031 3.950278 3.938095 6.239206 7.048633 1.094202 4.848587 3.459948 6.795751 2.180439 6.200670 8.287667 7.258188 9.481887 8.591457 9.624140 6.089519 5.032843 7.018938 0.000000 8.902967 5.932780 2.577643 4.642348 4.843460 3.473535 3.944876 2.167288 6.234539 3.939167 6.635974 4.845924 1.094226 6.796499 3.459677 6.200493 2.180242 7.978596 6.361654 8.898848 7.471414 8.676378 6.635881 7.019467 5.032176 4.640228 0.000000 6.437962 4.947036 5.315998 4.681899 3.455708 5.916236 3.947909 6.121184 2.159504 7.200818 5.941202 3.436565 7.526846 1.095409 8.376938 2.194569 8.523806 6.621252 6.631156 7.778567 7.786876 8.314007 4.562779 2.477824 7.382934 4.361367 7.890831 0.000000 7.002096 5.040576 5.312525 4.684052 5.913779 3.454279 6.120190 3.946729 7.198625 2.157451 5.011668 7.522800 3.435556 8.375606 1.095399 8.519308 2.194983 5.881372 4.701991 6.396655 5.315296 6.138857 5.834769 7.389896 2.480262 7.887924 4.361108 9.336600 0.000000 8.382689 6.220148 4.564888 5.387783 3.955896 6.181858 3.456966 5.776996 3.441099 7.610340 7.365638 2.161374 6.966775 2.194380 8.495206 1.095452 8.215618 8.351891 7.818500 9.557431 9.093260 9.901150 6.085518 4.339347 8.124001 2.525894 6.978999 2.516934 9.561406 0.000000 8.852177 6.294409 4.560824 5.388295 6.177305 3.957644 5.775024 3.457795 7.609776 3.442085 6.613790 6.964474 2.160967 8.498109 2.195650 8.215400 1.095503 7.767066 6.197366 8.440676 7.008191 8.098060 7.099886 8.131290 4.341756 6.977766 2.526333 9.566835 2.518069 9.124329 0.000000 5.122426 2.719972 4.577222 2.738225 3.739929 2.788288 4.541660 3.798944 4.504524 2.875573 2.176078 5.785879 4.562666 5.721370 3.831190 6.282430 4.576548 3.424469 1.093540 3.919847 2.172880 3.443305 3.700682 4.413203 2.815440 6.521378 5.469382 6.458147 4.397190 7.320789 5.496402 0.000000 2.993736 4.626490 8.784071 5.956179 6.961858 6.584164 8.324761 8.018859 6.931838 6.170754 3.464047 9.420693 8.866737 8.199377 7.241819 9.371534 8.537363 2.168077 3.920284 1.093885 3.437545 2.184363 4.684021 6.064112 5.191102 10.411998 9.920453 8.423649 7.247492 10.347708 9.395101 5.013566 0.000000 5.867938 4.643690 7.019648 5.112276 6.139281 5.126402 7.011963 6.152685 6.668945 4.720768 3.449977 8.200373 6.642525 7.876063 5.368031 8.581865 6.301166 3.892932 2.162756 3.434686 1.095181 2.179628 5.468271 6.315078 4.294292 8.937041 7.543565 8.442792 5.481543 9.579899 6.996337 2.488676 4.348971 0.000000 5.093456 5.367729 8.821475 6.358566 7.437561 6.660504 8.599775 7.946859 7.665474 6.116372 3.961744 9.768039 8.565836 8.931071 6.921685 9.918422 8.121066 3.427436 3.448337 2.175751 2.188507 1.094114 5.855914 6.991744 5.302958 10.648499 9.568571 9.295298 6.840834 10.914448 8.845634 4.350837 2.515293 2.525589 0.000000 C19H13BrN2 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 0 336.1206999999998 AuxInfo=1/0/N:14,15,22,16,17,21,9,10,20,12,13,19,5,6,18,7,8,11,4,1,3,2/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35BrNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s1s11;s11;s18;s19;s20s21;s2;s9;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3112343 0.1631541 0.1243439 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= 12403 NPrTT= 63676 LenC2= 11109 LenP2D= 36067. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 4.71D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 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= 242 242 242 242 242 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -853.306132395417 -853.332442877815 -0.026310482398 -853.427287098767 -0.094844220952 -853.164205992770 0.263081105997 -853.563227368868 -0.399021376099 -853.576541718722 -0.013314349853 -853.584588327040 -0.008046608319 -853.584885934914 -0.000297607874 -853.584899121714 -0.000013186800 -853.584902943994 -0.000003822279 -853.584903409750 -0.000000465756 -853.584903443274 -0.000000033524 -853.584903447142 -0.000000003869 -853.584903447540 -0.000000000397 -853.584903447554 -0.000000000015 -853.584903447546 0.000000000008 -853.584903448 16 8.403529823894e+02 -5.114024205641e+03 1.851484141745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=476883893. IVT= 205015 IEndB= 205015 NGot= 939524096 MDV= 470266576 LenX= 470266576 LenY= 470205126 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523495 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=476689512. 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.21D+03 2.75D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 3.88D+02 4.79D+00. 105 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.28D+00 9.94D-02. 105 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.23D-03 3.43D-03. 87 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.25D-07 4.15D-05. 15 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 4.19D-11 5.07D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.29D-14 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.973 -19.273 320.813 -6.931 -3.928 143.656 683.199 -31.489 702.072 -0.028 -10.750 260.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3719.200S 2017-04-28T17:54:47.000+02:00 -14.04380 -13.99435 -9.97608 -9.97159 -9.96866 -9.94726 -9.94706 -9.93121 -9.93029 -9.92650 -9.91965 -9.91905 -9.91853 -9.91802 -9.91679 -9.91600 -9.91574 -9.91546 -9.91413 -9.91009 -9.90888 -0.89404 -0.86592 -0.80155 -0.78402 -0.76695 -0.75832 -0.73189 -0.69448 -0.68746 -0.68287 -0.67495 -0.65899 -0.60812 -0.58044 -0.57910 -0.56078 -0.54093 -0.53784 -0.50730 -0.50353 -0.48438 -0.47896 -0.44761 -0.43284 -0.42426 -0.42291 -0.41536 -0.40626 -0.40247 -0.39203 -0.38848 -0.38537 -0.38058 -0.37687 -0.36325 -0.34478 -0.33906 -0.33201 -0.32369 -0.31901 -0.31758 -0.31366 -0.30406 -0.29018 -0.28640 -0.27456 -0.26834 -0.23976 -0.23227 -0.22999 -0.20719 -0.20567 -0.18362 -0.10830 -0.05962 -0.05633 -0.05248 -0.04023 -0.03874 -0.01090 0.00709 0.02780 0.04135 0.04766 0.07780 0.08615 0.09016 0.10372 0.10478 0.11056 0.11842 0.12498 0.13024 0.13374 0.13491 0.13970 0.14301 0.14992 0.15715 0.16181 0.16624 0.17904 0.19407 0.19679 0.20583 0.21361 0.21705 0.22371 0.22566 0.23306 0.24406 0.24787 0.24973 0.25359 0.26097 0.26686 0.27108 0.27955 0.28360 0.29307 0.30354 0.30598 0.31595 0.32030 0.32414 0.33129 0.33218 0.34280 0.34375 0.34922 0.35164 0.35604 0.36396 0.36465 0.36827 0.37094 0.37265 0.37479 0.37709 0.37831 0.38502 0.38809 0.39162 0.40074 0.40145 0.41124 0.41416 0.42062 0.42357 0.42755 0.43083 0.43998 0.44830 0.45189 0.46155 0.46508 0.47601 0.48207 0.49186 0.50410 0.51537 0.53141 0.53402 0.54159 0.55517 0.55974 0.57030 0.59041 0.59839 0.60346 0.60720 0.61556 0.62340 0.63012 0.63437 0.64893 0.65823 0.66812 0.68182 0.69633 0.70503 0.71883 0.72678 0.73372 0.77166 0.79734 0.79920 0.82650 0.87467 0.89200 0.90396 0.92221 0.92640 0.93361 0.94109 0.94941 0.95763 0.96678 0.98054 0.99934 1.00778 1.01427 1.02083 1.04701 1.05817 1.12031 1.12761 1.13223 1.14138 1.14714 1.17018 1.19686 1.20597 1.22219 1.24204 1.25858 1.28505 1.31908 1.35700 1.45786 1.47031 1.50135 1.51173 1.55582 8.00346 22.25349 22.31635 22.44507 22.50166 22.52375 22.55761 22.56274 22.57115 22.59629 22.62959 22.63603 22.65912 22.67564 22.68495 22.69674 22.75266 22.76350 22.76962 22.79383 31.54754 31.57956 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 Br N N C 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 -0.007313 -0.502340 -0.034405 0.233609 0.235268 0.228127 -0.092534 -0.110192 -0.378676 -0.332462 0.574057 -0.308244 -0.308513 -0.260365 -0.264571 -0.233498 -0.237126 -0.472922 -0.317359 -0.188454 -0.224278 -0.261453 0.307353 0.232388 0.268547 0.266522 0.266123 0.230792 0.232144 0.233574 0.233183 0.276132 0.247737 0.232382 0.236765 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 N N C C C C C C C C C C C C C C C C C C C -0.007313 -0.194987 -0.034405 0.233609 0.235268 0.228127 -0.092534 -0.110192 -0.146288 -0.063915 0.574057 -0.041722 -0.042390 -0.029573 -0.032427 0.000076 -0.003944 -0.472922 -0.041227 0.059283 0.008105 -0.024688 0.00000 -6.15138206e-01 1.14570806e-01 3.49332338e-01 3.25972896e+02 -1.92727367e+01 3.20812972e+02 -6.93070738e+00 -3.92847196e+00 1.43655787e+02 -4.2075 -0.0007 -0.0005 -0.0004 2.5735 4.1368 23.5637 37.3714 48.8587 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5299 37.3686 48.8401 83.5331 109.3113 115.4191 132.3055 171.4303 219.4922 236.5407 248.9393 275.3416 310.3030 318.7668 366.1234 398.0443 404.6360 434.7762 436.4880 475.2778 499.7863 504.7486 532.5299 545.8887 572.7075 584.3069 593.2771 616.3346 635.4543 645.5329 666.8195 700.8214 712.7980 747.2805 749.7171 769.9294 773.2385 795.5342 814.0146 846.2333 858.6410 867.3819 873.0548 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