Gaussian 09 GINC-KIMIK2063 CBGUSER 000234122 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.09809999999976 0 1 AuxInfo=1/0/N:12,13,15,20,21,18,19,14,8,6,11,22,17,7,9,10,16,1,5,4,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:41BrOO1NNCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s8;s2s7;s9;s6;s6;s10s11;s11;s3s4s5;s5;s17;s17;s18;s19;s1s20s21;s6;s8;s12;s12;s12;s13;s13;s13;s14;s4;s15;s15;s15;s2;s5;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20474.inp" -scrdir="/scratch/" chk=000234122.chk nprocshared=4 mem=3GB #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 000234122 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 79 16 16 14 14 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 78.9183361 15.9949146 15.9949146 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 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 0 0 2 2 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 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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 13 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 10 36 16 9 16 32 16 17 37 7 12 13 23 8 10 9 24 11 14 14 15 25 26 27 28 29 30 31 33 34 35 18 19 20 38 21 39 22 40 22 41 1.9086 1.3763 1.0039 1.2172 1.4406 1.4109 1.0175 1.4277 1.4278 1.0204 1.5142 1.5317 1.5322 1.1302 1.3959 1.4091 1.4048 1.0968 1.4193 1.4016 1.3967 1.4946 1.0962 1.0947 1.0981 1.097 1.0951 1.0959 1.089 1.1008 1.0986 1.0994 1.4131 1.4072 1.3946 1.0872 1.3941 1.0973 1.397 1.0917 1.3979 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 16 16 16 17 7 7 7 12 12 13 6 6 8 7 7 9 4 4 8 2 2 7 9 9 14 6 6 6 25 25 26 6 6 6 28 28 29 10 10 11 11 11 11 33 33 34 3 3 4 5 5 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 16 32 32 17 37 37 12 13 23 13 23 23 8 10 10 9 24 24 8 11 11 7 14 14 14 15 15 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 33 34 35 34 35 35 4 5 5 18 19 19 20 38 38 21 39 39 22 40 40 22 41 41 20 21 21 110.8475 122.9981 115.7385 120.6145 124.7891 119.524 115.6321 110.673 110.8337 108.0755 111.5932 107.7851 107.7199 121.738 120.5816 117.6801 120.9141 119.2859 119.794 120.2982 118.9614 120.7189 122.7895 114.9201 122.2904 118.6564 121.8961 119.4474 111.4289 111.5111 111.6626 107.9654 106.7313 107.297 111.6287 111.3626 111.4426 107.1783 107.0857 107.9122 119.73 118.9047 121.3638 111.9735 111.7262 111.6954 106.2902 106.1614 108.6803 124.0011 123.0732 112.9108 116.8503 122.9063 120.2417 119.6914 120.9721 119.3365 119.6478 120.5152 119.837 119.5066 119.7664 120.7269 119.6936 119.6013 120.7051 119.3328 119.4484 121.2188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 16 16 32 32 9 9 32 32 17 17 37 37 16 16 37 37 12 12 13 13 23 23 7 7 7 13 13 13 23 23 23 7 7 7 12 12 12 23 23 23 6 6 10 10 6 6 8 8 7 7 24 24 4 4 8 8 2 2 7 7 9 9 15 15 9 9 9 14 14 14 5 5 19 19 5 5 18 18 17 17 38 38 17 17 39 39 18 18 40 40 19 19 41 41 2 2 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 14 8 11 8 11 3 5 3 5 3 4 3 4 18 19 18 19 8 10 8 10 8 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 9 24 9 24 2 14 2 14 4 11 4 11 14 15 14 15 11 31 11 31 10 31 10 31 33 34 35 33 34 35 20 38 20 38 21 39 21 39 22 40 22 40 22 41 22 41 1 21 1 21 1 20 1 20 -0.5519 179.3686 31.4699 -150.2046 -157.7288 20.5967 -7.0601 174.3096 -177.4281 3.9416 -0.5236 178.1213 -177.7107 0.9342 -177.1708 3.2992 0.1145 -179.4155 -62.2071 117.587 62.1568 -118.0491 179.9811 -0.2248 -55.7231 -176.4433 63.529 -179.6524 59.6275 -60.4002 62.2661 -58.454 -178.4817 -65.3874 174.8606 54.3012 58.4511 -61.3008 178.1398 176.5717 56.8197 -63.7396 179.3975 0.2957 -0.4023 -179.5041 0.6559 -179.2589 -179.5419 0.5433 177.8819 -0.4139 -3.0208 178.6834 -177.2176 2.7097 1.1006 -178.9721 -179.7739 -0.2082 0.1471 179.7128 -0.959 179.4862 179.1118 -0.443 173.1198 -67.7768 54.2017 -6.9534 112.1499 -125.8716 -179.4991 0.5164 0.0442 -179.9404 179.4971 -0.5212 -0.0175 179.9642 -0.0421 179.9839 179.9427 -0.0313 -0.0109 -179.9926 -179.9927 0.0256 -179.9808 0.0139 -0.007 179.9877 -179.9924 0.0128 -0.0109 179.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 14365 NPrTT= 72514 LenC2= 12100 LenP2D= 37636. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 2.91D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00331 0.00341 0.00353 0.00718 0.00948 0.01215 0.01327 0.01347 0.01424 0.01446 0.01543 0.01744 0.01793 0.01940 0.01975 0.02000 0.02020 0.02039 0.02050 0.02080 0.02100 0.02114 0.02121 0.02129 0.02136 0.02136 0.02145 0.02149 0.03803 0.05118 0.05478 0.05498 0.05574 0.05576 0.05589 0.05688 0.06988 0.07282 0.15223 0.15400 0.15882 0.15976 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16010 0.16011 0.16028 0.16110 0.16217 0.16689 0.18063 0.18388 0.21891 0.22516 0.22913 0.23159 0.23227 0.24027 0.24096 0.24700 0.24874 0.25003 0.25020 0.25033 0.25248 0.28359 0.29074 0.29224 0.30598 0.31299 0.33013 0.33402 0.33606 0.33699 0.33831 0.33892 0.33949 0.34071 0.34119 0.34187 0.34253 0.34497 0.34572 0.34808 0.35051 0.35117 0.35827 0.37478 0.39184 0.40685 0.41114 0.41244 0.41534 0.42789 0.44086 0.44242 0.44434 0.44734 0.45160 0.45483 0.45948 0.46100 0.46393 0.47202 0.47776 0.48518 0.51564 0.61998 0.81658 RFO step: Lambda=-1.89955985D-08. 1 2 3 0.00139749 0.00000193 0.00000000 0.00000062 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 3.71513 2.66749 1.87073 2.39400 2.70190 2.64507 1.92947 2.66854 2.68364 1.93162 2.89749 2.93359 2.93362 2.10522 2.67390 2.68490 2.67076 2.06272 2.70487 2.67044 2.65945 2.87319 2.08759 2.08972 2.08781 2.08781 2.08971 2.08759 2.06845 2.08219 2.09683 2.09677 2.68783 2.68631 2.66292 2.07430 2.66664 2.06116 2.66423 2.06663 2.66228 2.06709 1.92756 2.23334 1.99581 2.05403 2.22663 2.05611 2.00045 1.94640 1.94634 1.91378 1.93921 1.85681 1.85681 2.08556 2.14105 2.05658 2.12556 2.09571 2.06191 2.14268 2.04580 2.09471 2.16550 2.01233 2.10536 2.06148 2.12334 2.09837 1.94215 1.93058 1.93122 1.89381 1.88078 1.88341 1.93118 1.93059 1.94215 1.88342 1.88079 1.89382 2.12268 2.05963 2.10088 1.92931 1.95944 1.95904 1.86314 1.86362 1.88411 2.17333 2.15338 1.95648 2.04639 2.15681 2.07999 2.11085 2.09758 2.07475 2.09189 2.08385 2.10744 2.07780 2.09774 2.10764 2.09591 2.08569 2.10159 2.08481 2.08846 2.10992 -0.00001 -3.14153 0.00203 -3.13950 -3.13849 0.00316 -0.00388 3.13756 3.13661 -0.00514 -0.00484 3.13691 3.13617 -0.00527 -3.14053 0.00106 0.00164 -3.13996 -1.08949 2.05223 1.08975 -2.05171 -3.14148 0.00025 -0.99595 -3.10243 1.09453 3.10402 0.99754 -1.08869 1.09011 -1.01637 -3.10260 -1.09454 3.10241 0.99591 1.08870 -0.99753 -3.10403 3.10261 1.01638 -1.09012 3.14154 -0.00005 -0.00017 3.14142 -0.00013 3.14139 -3.14159 -0.00007 -3.14121 0.00032 0.00038 -3.14128 3.14133 0.00016 -0.00021 -3.14137 -3.14148 0.00005 0.00018 -3.14147 -0.00004 -3.14157 3.14113 -0.00040 -3.13872 -1.06041 1.06581 0.00331 2.08162 -2.07534 3.14143 -0.00008 -0.00015 3.14151 -3.14127 0.00060 0.00031 -3.14100 -0.00009 3.14157 3.14143 -0.00010 -0.00023 3.14150 3.14108 -0.00038 -3.14149 0.00018 0.00003 -3.14148 -3.14153 -0.00002 -0.00007 3.14144 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00002 0.00000 0.00000 0.00007 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00006 -0.00008 0.00002 -0.00002 0.00006 -0.00004 0.00010 -0.00009 -0.00003 0.00001 -0.00007 0.00008 0.00003 -0.00002 -0.00001 0.00000 0.00005 -0.00005 0.00004 -0.00006 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00001 -0.00004 -0.00006 0.00005 0.00003 0.00002 -0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00003 0.00004 -0.00004 -0.00006 0.00002 0.00002 -0.00004 0.00001 -0.00003 -0.00002 0.00004 -0.00004 0.00004 0.00000 -0.00001 -0.00004 0.00006 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00030 -0.00038 -0.00081 -0.00069 -0.00094 -0.00082 0.00150 0.00149 0.00163 0.00163 0.00168 0.00169 0.00177 0.00177 -0.00034 -0.00033 -0.00042 -0.00041 0.00103 0.00114 0.00105 0.00116 0.00108 0.00119 0.00016 0.00017 0.00019 0.00019 0.00021 0.00022 0.00013 0.00014 0.00016 -0.00002 -0.00004 -0.00007 0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00004 0.00015 0.00022 0.00005 0.00012 -0.00008 0.00000 0.00003 0.00011 -0.00004 -0.00017 -0.00011 -0.00024 0.00001 0.00001 0.00013 0.00013 -0.00008 -0.00005 -0.00015 -0.00013 0.00003 0.00001 0.00003 0.00001 -0.00025 -0.00028 -0.00021 -0.00025 -0.00028 -0.00021 0.00008 0.00005 0.00007 0.00004 -0.00012 -0.00024 -0.00011 -0.00023 0.00002 0.00000 0.00004 0.00002 0.00007 0.00004 0.00019 0.00015 -0.00004 -0.00006 -0.00002 -0.00004 -0.00001 0.00002 0.00003 0.00005 3.71511 2.66748 1.87073 2.39401 2.70194 2.64505 1.92946 2.66854 2.68371 1.93162 2.89748 2.93357 2.93363 2.10522 2.67391 2.68489 2.67076 2.06272 2.70486 2.67046 2.65946 2.87317 2.08759 2.08972 2.08781 2.08781 2.08971 2.08759 2.06844 2.08220 2.09684 2.09677 2.68782 2.68629 2.66294 2.07428 2.66663 2.06116 2.66422 2.06663 2.66230 2.06709 1.92760 2.23340 1.99573 2.05406 2.22661 2.05617 2.00041 1.94650 1.94625 1.91375 1.93922 1.85673 1.85690 2.08559 2.14103 2.05657 2.12556 2.09576 2.06187 2.14272 2.04574 2.09472 2.16549 2.01232 2.10537 2.06147 2.12335 2.09837 1.94216 1.93058 1.93128 1.89379 1.88077 1.88336 1.93112 1.93064 1.94218 1.88345 1.88076 1.89380 2.12268 2.05960 2.10091 1.92932 1.95947 1.95909 1.86311 1.86356 1.88413 2.17335 2.15334 1.95649 2.04636 2.15680 2.08003 2.11081 2.09762 2.07475 2.09188 2.08381 2.10749 2.07783 2.09773 2.10762 2.09592 2.08571 2.10156 2.08482 2.08846 2.10990 -0.00031 3.14128 0.00122 -3.14019 -3.13943 0.00234 -0.00239 3.13905 3.13824 -0.00351 -0.00315 3.13860 3.13793 -0.00350 -3.14087 0.00073 0.00122 -3.14037 -1.08846 2.05337 1.09080 -2.05055 -3.14040 0.00144 -0.99579 -3.10226 1.09471 3.10421 0.99775 -1.08847 1.09024 -1.01623 -3.10244 -1.09456 3.10237 0.99584 1.08875 -0.99750 -3.10403 3.10263 1.01638 -1.09015 -3.14149 0.00017 -0.00012 3.14154 -0.00021 3.14139 -3.14156 0.00003 -3.14126 0.00015 0.00027 -3.14151 3.14134 0.00017 -0.00008 -3.14124 -3.14156 0.00000 0.00003 3.14158 -0.00001 -3.14156 3.14116 -0.00039 -3.13898 -1.06069 1.06560 0.00305 2.08134 -2.07555 3.14151 -0.00003 -0.00009 3.14156 -3.14140 0.00036 0.00020 -3.14123 -0.00007 3.14156 3.14147 -0.00008 -0.00016 3.14153 3.14127 -0.00023 -3.14153 0.00012 0.00002 -3.14152 -3.14154 0.00000 -0.00004 3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.007810 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.524659e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 13 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 10 36 16 9 16 32 16 17 37 7 12 13 23 8 10 9 24 11 14 14 15 25 26 27 28 29 30 31 33 34 35 18 19 20 38 21 39 22 40 22 41 1.966 1.4116 0.9899 1.2669 1.4298 1.3997 1.021 1.4121 1.4201 1.0222 1.5333 1.5524 1.5524 1.114 1.415 1.4208 1.4133 1.0915 1.4314 1.4131 1.4073 1.5204 1.1047 1.1058 1.1048 1.1048 1.1058 1.1047 1.0946 1.1018 1.1096 1.1096 1.4223 1.4215 1.4092 1.0977 1.4111 1.0907 1.4098 1.0936 1.4088 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 10 9 9 16 16 16 17 7 7 7 12 12 13 6 6 8 7 7 9 4 4 8 2 2 7 9 9 14 6 6 6 25 25 26 6 6 6 28 28 29 10 10 11 11 11 11 33 33 34 3 3 4 5 5 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 16 32 32 17 37 37 12 13 23 13 23 23 8 10 10 9 24 24 8 11 11 7 14 14 14 15 15 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 33 34 35 34 35 35 4 5 5 18 19 19 20 38 38 21 39 39 22 40 40 22 41 41 20 21 21 110.441 127.9611 114.3514 117.6875 127.5763 117.8065 114.6171 111.5204 111.5171 109.6514 111.1086 106.3873 106.3875 119.4937 122.673 117.8334 121.7859 120.0752 118.1389 122.7665 117.2156 120.0179 124.0738 115.2978 120.6284 118.1139 121.6582 120.2279 111.2773 110.6141 110.6506 108.5071 107.7608 107.9112 110.6484 110.6145 111.2771 107.9122 107.7611 108.5079 121.6205 118.008 120.3714 110.5415 112.2678 112.245 106.7503 106.7776 107.9514 124.5224 123.3797 112.0979 117.2494 123.5763 119.1744 120.9431 120.1824 118.8745 119.8567 119.3959 120.7474 119.0494 120.1915 120.7591 120.0871 119.501 120.412 119.4507 119.66 120.8894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 16 16 32 32 9 9 32 32 17 17 37 37 16 16 37 37 12 12 13 13 23 23 7 7 7 13 13 13 23 23 23 7 7 7 12 12 12 23 23 23 6 6 10 10 6 6 8 8 7 7 24 24 4 4 8 8 2 2 7 7 9 9 15 15 9 9 9 14 14 14 5 5 19 19 5 5 18 18 17 17 38 38 17 17 39 39 18 18 40 40 19 19 41 2 2 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 14 8 11 8 11 3 5 3 5 3 4 3 4 18 19 18 19 8 10 8 10 8 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 9 24 9 24 2 14 2 14 4 11 4 11 14 15 14 15 11 31 11 31 10 31 10 31 33 34 35 33 34 35 20 38 20 38 21 39 21 39 22 40 22 40 22 41 22 41 1 21 1 21 1 20 1 -0.0005 180.0037 0.1162 -179.8803 -179.8223 0.1812 -0.2224 179.7687 179.7143 -0.2946 -0.2771 179.7317 179.6891 -0.3021 -179.9389 0.0608 0.094 -179.9063 -62.4231 117.5844 62.438 -117.5545 -179.9934 0.0141 -57.0639 -177.7563 62.7117 177.8472 57.1548 -62.3772 62.4586 -58.2339 -177.7659 -62.7127 177.7553 57.0617 62.3781 -57.154 -177.8476 177.7666 58.2345 -62.4591 -180.0029 -0.0027 -0.01 179.9902 -0.0073 179.9883 -179.9999 -0.0043 -179.9782 0.0183 0.0217 -179.9819 179.9848 0.0094 -0.0118 -179.9872 -179.9936 0.0029 0.0105 180.0069 -0.0023 -179.9987 179.9735 -0.0229 -179.8356 -60.7572 61.0665 0.1895 119.2679 -118.9084 179.9909 -0.0048 -0.0089 179.9954 -179.9818 0.0343 0.0179 -179.9659 -0.0052 179.9984 179.9906 -0.0058 -0.013 179.9944 179.9706 -0.0219 -179.9943 0.0104 0.002 -179.9933 -179.9966 -0.0013 -0.0041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.09809999999976 AuxInfo=1/0/N:12,13,15,20,21,18,19,14,8,6,11,22,17,7,9,10,16,1,5,4,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:41BrOO1NNCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s8;s2s7;s9;s6;s6;s10s11;s11;s3s4s5;s5;s17;s17;s18;s19;s1s20s21;s6;s8;s12;s12;s12;s13;s13;s13;s14;s4;s15;s15;s15;s2;s5;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.332944 0.000000 6.953204 6.383705 0.000000 8.384199 5.585756 2.322279 0.000000 6.117430 7.833742 2.327358 2.365852 0.000000 11.477292 2.928558 4.787818 5.010079 6.768676 0.000000 11.017461 2.445460 4.087445 3.751536 5.770751 1.514246 0.000000 9.730942 3.685574 2.802624 2.467947 4.385971 2.542724 1.395938 0.000000 9.569276 4.146359 2.886209 1.440568 3.731011 3.835089 2.436636 1.404833 0.000000 12.033932 1.376264 5.091162 4.212580 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3.915060 3.420025 10.480991 6.779309 9.751574 10.467580 8.708241 8.713157 10.471532 9.758837 8.988867 4.360463 7.454702 5.994332 5.995706 10.850255 2.285208 0.000000 5.111290 8.799406 2.164410 4.166669 2.752166 6.767949 6.351289 5.048021 5.099871 7.469635 6.463903 6.537629 6.537088 7.505776 7.037683 2.772905 2.175435 3.439407 1.090720 3.930746 2.180534 3.435955 7.881092 4.188545 7.039202 7.166306 5.506965 5.506285 7.165796 7.038337 8.535846 4.786596 8.131382 6.877696 6.882833 8.896773 3.752717 4.351593 0.000000 3.035612 12.534826 6.411410 6.900880 4.601402 11.255032 10.404396 8.989573 8.312448 11.123294 9.218516 11.169157 11.172402 10.585830 8.932269 5.934736 3.453494 2.175248 3.933660 1.093612 3.444745 2.181910 12.322821 8.510563 11.449115 11.955837 10.199949 10.203624 11.958861 11.454530 11.362296 6.721981 9.929468 8.445423 8.448506 12.920409 4.610516 2.489236 5.024352 0.000000 3.033456 11.288062 4.671734 6.546652 4.667670 9.104748 8.820001 7.545271 7.583386 9.971019 8.917502 8.738210 8.736978 10.002177 9.356351 5.152102 3.440332 3.911297 2.169798 3.442787 1.093857 2.177496 10.216161 6.644337 9.260414 9.215772 7.660921 7.659456 9.214584 9.258420 11.020120 7.013870 10.458105 9.103240 9.109247 11.343124 5.491085 5.008913 2.507459 4.348983 0.000000 0.5628606 0.0626147 0.0570789 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= 249 249 249 249 249 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14365 NPrTT= 72514 LenC2= 12011 LenP2D= 37253. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 2.90D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 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= 246 246 246 246 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -930.885438847096 -930.854185286457 0.031253560639 -931.189878955108 -0.335693668651 -931.220266621024 -0.030387665916 -931.353599023038 -0.133332402013 -931.357270383983 -0.003671360945 -931.357915398815 -0.000645014832 -931.358066240633 -0.000150841818 -931.358071732600 -0.000005491966 -931.358072419108 -0.000000686508 -931.358072516295 -0.000000097187 -931.358072529396 -0.000000013101 -931.358072530795 -0.000000001399 -931.358072531041 -0.000000000246 -931.358072531027 0.000000000015 -931.358072531 15 9.186903953082e+02 -5.458724240213e+03 1.961372304479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 222983 IEndB= 222983 NGot= 402653184 MDV= 402514182 LenX= 402514182 LenY= 402446660 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. Fock matrices will be formed incrementally for 20 cycles. 7.45525092e-01 -1.08985985e+00 6.65515457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 8 8 7 7 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 -0.019716472 0.008413628 -0.002898109 0.028418903 0.013750613 -0.003343610 0.007123675 0.059993940 -0.022420968 0.002835691 0.004851468 -0.006834509 0.004751199 0.007987450 -0.001907011 0.005567106 -0.001963503 -0.001022422 0.005492603 -0.001879787 -0.002016198 -0.007524965 0.007323306 0.003790449 -0.011977376 -0.001341875 0.004243964 -0.003163203 -0.003886074 0.000452065 0.000106095 -0.000004495 0.000061837 -0.000836837 0.003416685 -0.005846772 0.002201753 0.002911332 0.005543950 -0.001736794 0.002367547 0.000619241 -0.001420628 -0.010116599 -0.003011273 -0.011977578 -0.066905164 0.026024561 0.015528571 -0.013501458 0.004632959 0.003354203 0.001330825 -0.000706695 0.011887414 0.010066216 -0.004313783 -0.008669715 -0.007329380 0.003031531 -0.003726515 0.007213100 -0.002552475 0.002894269 0.000449048 -0.000225344 -0.009561970 0.005904952 0.002176800 0.002540745 -0.004530922 -0.000268701 0.001610846 -0.002421209 -0.005029679 0.002921713 0.007061612 0.000557753 -0.004323940 -0.001082518 0.002339030 -0.005577267 -0.000695382 -0.000812641 0.002652463 0.006848973 -0.000147474 0.002925913 -0.003354173 0.004084044 0.001982908 -0.001906276 -0.000747827 -0.003081769 -0.002174544 -0.000010449 0.002183271 0.000960321 0.000435770 -0.003931626 -0.004097297 0.005406200 -0.005433570 -0.001214445 -0.001914441 -0.000716037 -0.011860290 -0.000900701 0.001502987 -0.000835050 -0.000184045 0.001327577 -0.005824644 0.002215008 -0.004078402 -0.004412202 0.001660765 -0.001718761 -0.000275480 0.000159269 -0.000636479 0.000761749 -0.000320069 0.066905164 0.010431410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.371661679226 -931.371713691228 -0.000052012002 -931.371713805762 -0.000000114534 -931.371713826823 -0.000000021061 -931.371713854153 -0.000000027330 -931.371713855529 -0.000000001375 -931.371713855582 -0.000000000053 -931.371713855609 -0.000000000028 -931.371713855597 0.000000000012 -931.371713856 9 9.178779353613e+02 -5.416859107231e+03 1.940806102484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 222983 IEndB= 222983 NGot= 402653184 MDV= 402514182 LenX= 402514182 LenY= 402446660 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786757 -18.745930 -14.055525 -14.050794 -10.046593 -9.969281 -9.960332 -9.959455 -9.951084 -9.925788 -9.925062 -9.922687 -9.921572 -9.921011 -9.912361 -9.912204 -9.911427 -9.901819 -9.896852 -9.886270 -9.886259 -0.976762 -0.963782 -0.885195 -0.865578 -0.797218 -0.778836 -0.746005 -0.737099 -0.694055 -0.693680 -0.688439 -0.662355 -0.631183 -0.616635 -0.600831 -0.580761 -0.568025 -0.552102 -0.535919 -0.527770 -0.512392 -0.500161 -0.476866 -0.465078 -0.432439 -0.430083 -0.417230 -0.413457 -0.402367 -0.393497 -0.392533 -0.391749 -0.390777 -0.387839 -0.372673 -0.369118 -0.366034 -0.355392 -0.342899 -0.342428 -0.336523 -0.335810 -0.332549 -0.323062 -0.316423 -0.310489 -0.302898 -0.293110 -0.292883 -0.287495 -0.252372 -0.252273 -0.248904 -0.240342 -0.224575 -0.216956 -0.200821 -0.175376 -0.054607 -0.051374 -0.044326 -0.036230 -0.022347 0.009456 0.014456 0.024975 0.045450 0.054640 0.060184 0.065223 0.086537 0.092953 0.094573 0.100197 0.101506 0.108899 0.113241 0.117533 0.123602 0.135206 0.137036 0.146172 0.149381 0.155494 0.160697 0.163509 0.166841 0.168957 0.173352 0.182301 0.186483 0.189280 0.191640 0.194140 0.210866 0.217382 0.220062 0.230663 0.231683 0.235611 0.248177 0.252147 0.263659 0.265083 0.273576 0.278073 0.286992 0.290740 0.293727 0.298760 0.300897 0.309098 0.314125 0.320219 0.324822 0.330443 0.340982 0.345742 0.347554 0.350571 0.353599 0.359986 0.362637 0.371606 0.373050 0.373270 0.385510 0.393472 0.394922 0.395177 0.405327 0.407994 0.412931 0.414207 0.419321 0.421708 0.425274 0.429722 0.443412 0.449804 0.451482 0.454663 0.465814 0.468935 0.480219 0.501013 0.501427 0.512920 0.513658 0.527893 0.533233 0.550234 0.562926 0.575114 0.584772 0.589072 0.607659 0.614416 0.622324 0.638780 0.639644 0.651400 0.670275 0.714930 0.728085 0.740429 0.743857 0.746442 0.757004 0.782733 0.798272 0.802827 0.821509 0.828831 0.870744 0.888045 0.899951 0.915320 0.918424 0.940636 0.951192 0.953589 0.963915 0.965697 0.983192 1.014664 1.015086 1.021118 1.027783 1.053225 1.071827 1.076430 1.082537 1.096138 1.104060 1.115469 1.130681 1.136491 1.146548 1.163951 1.176496 1.192020 1.209218 1.229630 1.230881 1.256793 1.302372 1.337172 1.359615 1.374246 1.388579 1.429001 1.488302 1.532063 1.731560 1.766427 7.482138 22.275322 22.325662 22.401562 22.519107 22.553590 22.558539 22.563639 22.613897 22.621277 22.621305 22.635029 22.672878 22.681376 22.702372 22.732880 22.761376 22.815455 31.462461 31.521634 41.527788 41.551800 29.116855 29.117325 22.045010 22.044929 15.959639 15.957287 15.955884 15.957388 15.955575 15.955079 15.954880 15.955209 15.958995 15.954808 15.955928 15.954322 15.954381 15.953550 15.952464 15.956481 15.957615 2.325039 2.572132 2.222617 1.911402 1.398066 1.557842 1.028235 1.386016 1.462639 1.591329 1.588528 1.723112 1.548211 1.350454 1.728897 1.411553 1.488447 1.626950 1.628399 1.418453 1.467196 1.418205 1.621968 1.379762 1.346067 1.406598 1.443397 1.238625 1.313097 1.264098 1.243831 0.990607 1.186129 1.259222 1.050328 1.453049 1.998695 1.056189 1.438864 1.139191 1.178534 1.472761 1.297229 1.383530 1.308670 1.902463 1.229370 1.218790 1.401985 1.596240 1.116438 0.759766 1.818233 1.162891 2.411145 1.217580 1.471100 1.735198 1.705960 1.410995 1.419997 1.435229 1.759365 1.281990 2.129633 1.519926 0.316106 0.285330 0.356212 1.281806 1.601242 1.287735 1.713007 1.634931 1.161839 1.287350 1.150650 1.919443 1.312749 1.200688 1.392056 1.426673 1.324193 1.351962 1.585090 1.010790 1.252129 1.279201 1.423492 1.518875 1.017649 1.493093 1.127209 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2.922646 2.822586 2.883097 2.814523 3.013808 2.891865 3.290488 3.153334 4.078272 3.147518 5.029610 4.952303 3.359720 57.405011 57.409191 57.393613 57.402787 57.412739 57.407788 57.409286 57.390409 57.397177 57.397256 57.402480 57.385979 57.395858 57.393362 57.401313 57.382017 57.387037 80.071490 80.071661 105.845396 105.845301 9.178779353614D+02 PT7136S 2017-12-18T18:48:44.000+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 Br O O N N 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 0.008534 -0.403286 -0.254847 -0.536262 -0.522624 -0.186189 0.456395 -0.516669 0.289966 0.032090 0.349122 -0.695244 -0.698662 -0.572722 -0.863481 0.264518 0.493333 -0.458082 -0.308857 -0.147643 -0.176702 -0.258056 0.130954 0.284981 0.231793 0.215719 0.234001 0.225866 0.218475 0.230832 0.259901 0.301878 0.251569 0.222994 0.234959 0.331228 0.289080 0.231043 0.313808 0.247682 0.248605 0.00000 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.21372 0.78355 0.98244 1.32014 1.35750 0.22134 0.50062 0.56111 0.01037 0.02790 0.02239 1.13231 0.85944 0.94831 0.89828 1.03673 1.09903 1.31806 0.30274 0.28719 0.53202 1.13249 0.85922 0.96910 0.86346 1.30537 1.01389 1.07215 0.44432 0.22106 0.41265 1.15908 0.83119 0.81604 0.75521 0.96491 0.97714 1.18993 0.16470 0.15312 0.50164 1.15909 0.83119 0.81693 0.75242 0.95969 0.97200 1.19819 0.15048 0.16893 0.49900 1.17433 0.81407 0.72028 0.61869 0.89032 0.85705 0.86439 0.16066 0.06776 0.05104 1.17433 0.81392 0.74389 0.41913 0.90920 0.89215 0.80022 -0.31745 -0.20296 0.24407 1.17429 0.81390 0.74476 0.58748 0.93796 0.92798 0.77716 0.10229 0.21788 0.24325 1.17433 0.81393 0.75471 0.36657 0.79396 0.95138 0.84046 -0.07057 -0.12412 0.20692 1.17443 0.81388 0.76570 0.38733 0.75425 0.95804 0.82309 0.02658 0.10256 0.20854 1.17434 0.81396 0.74777 0.41105 0.91529 0.88070 0.79817 -0.11056 -0.15610 0.22625 1.17427 0.81432 0.72655 0.69216 0.92032 0.90306 0.87624 0.22128 0.19761 0.15820 1.17427 0.81432 0.72655 0.69215 0.92021 0.90341 0.87599 0.22108 0.19811 0.15788 1.17432 0.81402 0.74691 0.55471 0.92483 0.91575 0.79639 0.12291 0.23828 0.26222 1.17419 0.81429 0.72023 0.74549 0.93287 0.88230 0.91668 0.30089 0.16601 0.20447 1.17445 0.81436 0.78910 0.13116 0.84456 0.86053 0.79380 0.14475 0.03435 0.15061 1.17439 0.81413 0.76643 0.30067 0.82435 0.93900 0.80650 -0.10589 -0.20670 0.19690 1.17433 0.81412 0.74698 0.54841 0.90684 0.92019 0.80203 0.08881 0.17662 0.26894 1.17435 0.81409 0.75320 0.54850 0.94673 0.91110 0.76840 0.07498 0.09280 0.23519 1.17439 0.81411 0.75631 0.51114 0.93225 0.91246 0.76930 0.05258 0.00826 0.22233 1.17440 0.81405 0.75544 0.53569 0.90351 0.94735 0.76149 -0.10049 0.14813 0.22742 1.17451 0.81404 0.74608 0.66522 0.77306 0.91986 0.83611 -0.00656 0.04212 0.27424 0.52181 0.32462 0.50635 0.18896 0.51068 0.26395 0.51103 0.27722 0.51031 0.25901 0.51032 0.25902 0.51103 0.27721 0.51068 0.26394 0.51258 0.23580 0.50029 0.18845 0.51022 0.23448 0.50777 0.26752 0.50772 0.26700 0.48448 0.17629 0.50010 0.20989 0.51507 0.26316 0.50396 0.18216 0.51259 0.23894 0.51219 0.24000 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 Br O O N N 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 -0.001073 -0.414114 -0.293709 -0.512958 -0.507914 -0.218576 0.523498 -0.526931 0.292426 -0.014389 0.299128 -0.684000 -0.683980 -0.550354 -0.857425 0.262330 0.490225 -0.447277 -0.319328 -0.153109 -0.166994 -0.238685 0.153570 0.304687 0.225371 0.211753 0.230672 0.230666 0.211756 0.225376 0.251619 0.311258 0.255300 0.224711 0.225278 0.339236 0.290016 0.221772 0.313880 0.248478 0.247808 0.00000 8.05295241e-01 -1.27734429e+00 -5.28715006e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0469 -3.2467 -0.0134 3.8381 -160.6302 -118.3282 -146.4839 19.4000 0.0294 0.2213 -18.8161 23.4859 -4.6698 19.4000 0.0294 0.2213 335.7750 -73.1624 7.4032 69.1010 7.7865 2.7721 75.3045 -11.5459 1.8573 -0.5489 -17094.4403 -2306.3190 -341.3387 816.4371 -18.1334 125.3071 -1.4240 -18.7097 -3.1562 -2781.8058 -2849.3818 -488.7875 2.1843 -5.2085 55.8014 0 -931.3717139 2.889E-9 9.255E-6 -13.9893088,17.4611741,-3.4718653,14.4234286,0.021845,0.1645568 C01 [X(C17H19Br1N2O2)] 0.8052952 -1.2773443 -0.0052872 @ 0.000005067 -0.000005695 -0.000000834 -0.000007876 0.000023300 0.000003125 -0.000021164 -0.000019378 0.000006040 -0.000021211 -0.000000966 -0.000008151 0.000017828 -0.000013115 0.000019901 0.000009001 0.000014990 0.000002776 0.000007730 -0.000010421 0.000002028 -0.000001141 0.000002700 -0.000003322 0.000020791 0.000009623 0.000001419 0.000015302 0.000015702 0.000002664 -0.000013195 -0.000009841 0.000001469 0.000001013 -0.000005690 0.000007706 0.000003365 -0.000005789 -0.000015910 -0.000012236 -0.000002647 0.000010389 0.000003438 0.000023344 0.000007793 0.000012551 0.000019662 -0.000013291 -0.000022578 0.000012375 -0.000013981 0.000014757 -0.000018129 -0.000001425 0.000005793 -0.000000995 0.000001057 0.000007683 0.000003031 0.000000614 0.000016177 -0.000003069 -0.000000738 -0.000025354 -0.000008627 0.000000272 -0.000004649 -0.000004354 -0.000001409 -0.000000245 -0.000003862 -0.000002147 -0.000001646 0.000001048 -0.000004604 -0.000001566 0.000006959 -0.000002856 -0.000007628 0.000002441 -0.000001458 -0.000008182 0.000002813 0.000001272 -0.000001675 0.000006333 0.000003164 -0.000001212 0.000001907 0.000006301 0.000007358 0.000004355 -0.000001787 0.000007573 0.000001357 -0.000008488 0.000006091 -0.000003995 -0.000013749 0.000005763 -0.000001419 0.000007403 -0.000002776 -0.000009291 -0.000001219 -0.000002267 -0.000008344 -0.000002520 -0.000002684 0.000000500 0.000007265 -0.000002855 -0.000002988 0.000001322 0.000002493 -0.000004499 0.000003069 -0.000002133 -0.000007380 0.000001043 -0.000005500 -0.000001945 -0.000000203 344.09809999999976 AuxInfo=1/0/N:12,13,15,20,21,18,19,14,8,6,11,22,17,7,9,10,16,1,5,4,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:41BrOO1NNCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s8;s2s7;s9;s6;s6;s10s11;s11;s3s4s5;s5;s17;s17;s18;s19;s1s20s21;s6;s8;s12;s12;s12;s13;s13;s13;s14;s4;s15;s15;s15;s2;s5;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000234122 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H19BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.09809999999976 0 1 AuxInfo=1/0/N:12,13,15,20,21,18,19,14,8,6,11,22,17,7,9,10,16,1,5,4,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:41BrOO1NNCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s8;s2s7;s9;s6;s6;s10s11;s11;s3s4s5;s5;s17;s17;s18;s19;s1s20s21;s6;s8;s12;s12;s12;s13;s13;s13;s14;s4;s15;s15;s15;s2;s5;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6930.inp" -scrdir="/scratch/" chk=000234122-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 000234122 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 79 16 16 14 14 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 78.9183361 15.9949146 15.9949146 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 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 0 0 2 2 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 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| 0.000151 0.000036 0.042383 0.012456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.132801e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.8033605829 259 599 259 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 344.09809999999976 AuxInfo=1/0/N:12,13,15,20,21,18,19,14,8,6,11,22,17,7,9,10,16,1,5,4,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:41BrOO1NNCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s8;s2s7;s9;s6;s6;s10s11;s11;s3s4s5;s5;s17;s17;s18;s19;s1s20s21;s6;s8;s12;s12;s12;s13;s13;s13;s14;s4;s15;s15;s15;s2;s5;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.766177 0.000000 7.140455 6.656867 0.000000 8.475508 5.658567 2.360928 0.000000 6.209280 7.934009 2.359567 2.332477 0.000000 11.879203 3.041795 4.869874 5.042307 6.838917 0.000000 11.387472 2.501688 4.247103 3.792557 5.845884 1.533284 0.000000 10.023175 3.756176 2.900706 2.495797 4.439081 2.547420 1.414967 0.000000 9.744395 4.231140 2.998337 1.429783 3.719019 3.863167 2.471096 1.413305 0.000000 12.387299 1.411575 5.311699 4.252472 6.522435 2.592618 1.420789 2.428593 2.823326 0.000000 10.916883 3.702581 4.407243 2.442329 4.741752 4.407841 2.874929 2.463784 1.431353 2.462285 0.000000 11.573332 4.120841 4.859290 5.425616 6.949622 1.552389 2.550917 3.129245 4.445169 3.653904 5.172455 0.000000 11.573961 4.120518 4.860395 5.425948 6.952761 1.552406 2.550882 3.129321 4.445236 3.653652 5.172265 2.560407 0.000000 12.165810 2.386272 5.364576 3.723950 6.055130 3.885243 2.461986 2.801608 2.434702 1.413134 1.407320 4.823495 4.823157 0.000000 10.992616 4.920414 5.199600 2.883337 4.817902 5.928243 4.395228 3.868105 2.577768 3.850305 1.520425 6.646566 6.646532 2.539033 0.000000 7.201693 6.658107 1.266852 1.399711 1.412132 5.426999 4.470859 3.056866 2.542747 5.252759 3.784567 5.579550 5.581184 4.969666 4.265075 0.000000 4.791064 9.198420 2.975923 3.705987 1.420120 7.801790 6.980914 5.567375 5.038539 7.791637 6.138967 7.767796 7.770160 7.423939 6.230874 2.541006 0.000000 4.246631 10.359615 4.378462 4.729832 2.426821 9.155552 8.248958 6.835707 6.137876 8.948098 7.074348 9.142846 9.146132 8.428437 6.895141 3.779077 1.422339 0.000000 4.257199 9.514960 2.885539 4.438114 2.504079 7.689212 7.131352 5.767085 5.580127 8.144727 6.852369 7.503051 7.503585 8.014821 7.204403 3.068129 1.421532 2.452556 0.000000 2.928863 11.641381 5.375116 6.063281 3.732344 10.237171 9.444637 8.030981 7.446489 10.231433 8.445087 10.130203 10.132876 9.781433 8.303383 4.994746 2.463726 1.409159 2.840049 0.000000 2.931031 10.895604 4.242596 5.834864 3.776035 8.948247 8.484217 7.140956 6.991204 9.535415 8.257994 8.677283 8.677345 9.425883 8.559864 4.475666 2.451385 2.817440 1.411125 2.451901 0.000000 1.965963 11.871412 5.306365 6.514805 4.243523 10.132244 9.535599 8.149880 7.801357 10.481150 8.954819 9.910514 9.911724 10.214876 9.034639 5.261522 2.825105 2.429556 2.443212 1.409849 1.408818 0.000000 12.992193 2.562967 5.961086 5.935215 7.856832 1.114035 2.177363 3.462015 4.647257 2.678960 4.912929 2.151003 2.151023 4.088305 6.405258 6.449821 8.870017 10.206070 8.795753 11.315900 10.061173 11.238126 0.000000 9.262017 4.666124 2.150314 2.712529 4.136360 2.744708 2.177527 1.091548 2.154996 3.425915 3.440916 2.991357 2.991509 3.892879 4.730797 2.730212 5.057187 6.414753 5.020878 7.496905 6.342306 7.452758 3.819715 0.000000 11.999861 3.957369 5.311210 5.581120 7.203067 2.207920 2.797580 3.437711 4.559186 3.592491 5.099481 1.104704 3.528238 4.670811 6.504446 5.875313 8.089972 9.411860 7.937959 10.443250 9.135729 10.307344 2.515226 3.510657 0.000000 12.135802 4.800637 5.673676 6.460751 7.869030 2.200358 3.511021 4.154496 5.509350 4.556441 6.239571 1.105834 2.792255 5.813914 7.727620 6.512502 8.588032 9.985084 8.184273 10.896096 9.272368 10.563773 2.477593 3.908539 1.794095 0.000000 10.503486 4.865307 3.969276 4.889570 6.134004 2.200064 2.832612 2.876779 4.157088 4.117317 5.137252 1.104823 2.834315 5.091027 6.547592 4.810574 6.837837 8.224295 6.486188 9.149382 7.622882 8.872184 3.083880 2.400220 1.784830 1.787452 0.000000 10.504198 4.864991 3.970658 4.889916 6.137674 2.200048 2.832538 2.876821 4.157122 4.117047 5.137012 2.834292 1.104819 5.090654 6.547517 4.812514 6.840606 8.228070 6.486815 9.152441 7.622946 8.873577 3.083874 2.400379 3.854051 3.166461 2.660767 0.000000 12.136387 4.800364 5.674612 6.461020 7.871798 2.200371 3.510993 4.154546 5.509396 4.556240 6.239409 2.792255 1.105826 5.813632 7.727585 6.513893 8.590162 9.988087 8.184748 10.898574 9.272410 10.564896 2.477619 3.908645 3.804990 2.567493 3.166465 1.787455 0.000000 12.000896 3.956782 5.312937 5.581663 7.208248 2.207933 2.797513 3.437818 4.559287 3.592040 5.099139 3.528232 1.104702 4.670201 6.504376 5.877963 8.093854 9.417321 7.938818 10.447686 9.135827 10.309334 2.515248 3.510872 4.385270 3.804985 3.854073 1.784828 1.794096 0.000000 13.090030 2.549238 6.413104 4.614611 6.917330 4.746997 3.437917 3.895754 3.437234 2.155869 2.176313 5.709352 5.708905 1.094578 2.751090 5.929167 8.315079 9.232687 8.993823 10.611912 10.403569 11.129234 4.751404 4.987175 5.458392 6.652851 6.077509 6.077034 6.652467 5.457579 0.000000 8.628902 6.107221 3.242401 1.021030 2.439107 5.897930 4.542140 3.366060 2.071393 4.744813 2.528734 6.333033 6.332129 3.929518 2.379086 2.080816 3.854395 4.609862 4.849959 6.005742 6.188395 6.666651 6.717119 3.713046 6.399774 7.392245 5.848467 5.847413 7.391458 6.398231 4.642047 0.000000 12.065852 4.841448 6.255118 3.968954 5.909732 6.394041 4.882234 4.632053 3.482768 4.034190 2.168274 7.193908 7.192655 2.622028 1.101845 5.358572 7.318323 7.933241 8.306039 9.342330 9.659264 10.112420 6.701484 5.590022 6.969091 8.251165 7.238287 7.236953 8.250066 6.966864 2.369285 3.473681 0.000000 10.593015 5.615803 5.191486 2.895342 4.535073 6.433589 4.928755 4.255644 2.926446 4.513842 2.195783 7.246513 6.922798 3.282246 1.109596 4.168055 5.905042 6.466720 6.951281 7.863915 8.264672 8.655255 6.974866 5.003355 7.243780 8.307763 7.069047 6.723414 8.026165 6.679539 3.521343 2.234310 1.774818 0.000000 10.598325 5.612761 5.194706 2.899263 4.537443 6.432819 4.927987 4.256478 2.928094 4.511731 2.195474 6.921964 7.246895 3.279886 1.109562 4.171253 5.908626 6.469551 6.956187 7.867529 8.270066 8.660077 6.973253 5.005034 6.677842 8.025322 6.723506 7.070314 8.307968 7.244212 3.517892 2.241784 1.775105 1.794783 0.000000 13.950788 0.989947 6.810540 6.140176 8.331418 2.558037 2.565455 3.961051 4.719185 1.987106 4.439334 3.616766 3.616506 3.230813 5.763145 6.990635 9.520508 10.752895 9.695680 11.982147 11.042363 12.100721 1.794682 4.708402 3.542237 4.118856 4.500772 4.500528 4.118635 3.541772 3.523988 6.708106 5.773256 6.427450 6.424685 0.000000 6.660136 8.082465 3.246026 2.447249 1.022170 7.358446 6.211145 4.853798 3.870985 6.684487 4.622629 7.562837 7.567664 6.008346 4.377334 2.094193 2.066618 2.519546 3.375680 3.926555 4.517992 4.727388 8.315663 4.758839 7.728195 8.540146 6.829169 6.834694 8.544421 7.736277 6.753296 2.111712 5.425334 4.006390 4.006208 8.587102 0.000000 5.092962 10.365061 4.901469 4.715456 2.643096 9.476410 8.426784 7.037693 6.144609 8.964145 6.887780 9.556764 9.561096 8.282533 6.478243 4.053500 2.190385 1.097669 3.451090 2.164365 3.915060 3.420025 10.480991 6.779309 9.751573 10.467580 8.708240 8.713156 10.471532 9.758836 8.988866 4.360463 7.454702 5.994332 5.995705 10.850254 2.285207 0.000000 5.111290 8.799406 2.164411 4.166668 2.752166 6.767950 6.351289 5.048021 5.099871 7.469635 6.463903 6.537629 6.537088 7.505775 7.037684 2.772905 2.175435 3.439407 1.090720 3.930746 2.180533 3.435955 7.881092 4.188544 7.039201 7.166306 5.506965 5.506285 7.165796 7.038337 8.535846 4.786597 8.131382 6.877696 6.882832 8.896773 3.752717 4.351592 0.000000 3.035612 12.534826 6.411410 6.900881 4.601403 11.255032 10.404397 8.989573 8.312449 11.123293 9.218516 11.169157 11.172401 10.585830 8.932269 5.934736 3.453494 2.175247 3.933659 1.093612 3.444745 2.181910 12.322821 8.510563 11.449115 11.955837 10.199949 10.203624 11.958861 11.454530 11.362296 6.721981 9.929469 8.445423 8.448506 12.920409 4.610516 2.489236 5.024352 0.000000 3.033456 11.288062 4.671735 6.546652 4.667670 9.104749 8.820001 7.545271 7.583387 9.971020 8.917502 8.738210 8.736978 10.002176 9.356352 5.152102 3.440332 3.911298 2.169798 3.442787 1.093858 2.177496 10.216162 6.644337 9.260414 9.215772 7.660921 7.659455 9.214584 9.258420 11.020120 7.013871 10.458106 9.103240 9.109247 11.343125 5.491085 5.008913 2.507459 4.348983 0.000000 C17H19BrN2O2 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 0 344.09809999999976 AuxInfo=1/0/N:12,13,15,20,21,18,19,14,8,6,11,22,17,7,9,10,16,1,5,4,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:41BrOO1NNCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s8;s2s7;s9;s6;s6;s10s11;s11;s3s4s5;s5;s17;s17;s18;s19;s1s20s21;s6;s8;s12;s12;s12;s13;s13;s13;s14;s4;s15;s15;s15;s2;s5;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5628606 0.0626147 0.0570789 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= 14365 NPrTT= 72514 LenC2= 12011 LenP2D= 37253. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 2.90D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 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= 246 246 246 246 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -930.913072173784 -930.817888893823 0.095183279961 -931.187934246654 -0.370045352831 -931.239320958734 -0.051386712080 -931.362128928413 -0.122807969679 -931.370666983913 -0.008538055500 -931.371564014605 -0.000897030692 -931.371756340872 -0.000192326267 -931.371767843813 -0.000011502942 -931.371768854152 -0.000001010338 -931.371768970569 -0.000000116417 -931.371768984201 -0.000000013632 -931.371768985612 -0.000000001411 -931.371768985899 -0.000000000287 -931.371768985884 0.000000000015 -931.371768986 15 9.178776054618e+02 -5.416858463506e+03 1.940805728475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=575862566. IVT= 223411 IEndB= 223411 NGot= 939524096 MDV= 372449401 LenX= 372449401 LenY= 372381879 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= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523423 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=575651524. 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= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 125 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 8.09D+02 1.83D+01. AX will form 125 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.87D+02 3.46D+00. 123 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 9.44D-01 1.92D-01. 123 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.51D-03 5.37D-03. 87 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.88D-07 5.05D-05. 13 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.96D-11 5.32D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 4.90D-15 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 596 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.315 7.841 235.727 0.006 0.104 107.927 640.292 19.281 462.297 0.032 0.314 162.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3759.600S 2017-12-18T19:13:27.000+01:00 -18.78675 -18.74593 -14.05552 -14.05079 -10.04659 -9.96929 -9.96034 -9.95946 -9.95110 -9.92580 -9.92507 -9.92269 -9.92157 -9.92102 -9.91236 -9.91221 -9.91144 -9.90183 -9.89687 -9.88627 -9.88626 -0.97676 -0.96378 -0.88520 -0.86558 -0.79723 -0.77885 -0.74601 -0.73710 -0.69406 -0.69368 -0.68844 -0.66236 -0.63118 -0.61663 -0.60083 -0.58076 -0.56803 -0.55210 -0.53592 -0.52777 -0.51240 -0.50017 -0.47687 -0.46508 -0.43244 -0.43009 -0.41723 -0.41346 -0.40237 -0.39350 -0.39253 -0.39175 -0.39078 -0.38784 -0.37267 -0.36912 -0.36604 -0.35540 -0.34290 -0.34243 -0.33652 -0.33581 -0.33255 -0.32307 -0.31642 -0.31049 -0.30290 -0.29311 -0.29288 -0.28750 -0.25238 -0.25227 -0.24891 -0.24034 -0.22458 -0.21696 -0.20082 -0.17537 -0.05461 -0.05138 -0.04433 -0.03623 -0.02235 0.00946 0.01446 0.02497 0.04545 0.05466 0.06018 0.06522 0.08652 0.09294 0.09457 0.10020 0.10150 0.10889 0.11324 0.11753 0.12361 0.13520 0.13704 0.14617 0.14938 0.15549 0.16069 0.16350 0.16684 0.16896 0.17334 0.18229 0.18649 0.18928 0.19164 0.19414 0.21086 0.21738 0.22006 0.23066 0.23167 0.23561 0.24817 0.25212 0.26365 0.26507 0.27358 0.27805 0.28698 0.29072 0.29373 0.29873 0.30086 0.30909 0.31412 0.32022 0.32482 0.33044 0.34097 0.34571 0.34754 0.35052 0.35360 0.35997 0.36263 0.37160 0.37304 0.37325 0.38549 0.39348 0.39491 0.39518 0.40532 0.40792 0.41293 0.41420 0.41919 0.42171 0.42526 0.42974 0.44339 0.44976 0.45146 0.45466 0.46582 0.46891 0.48022 0.50100 0.50144 0.51291 0.51365 0.52790 0.53322 0.55023 0.56294 0.57511 0.58477 0.58908 0.60766 0.61442 0.62231 0.63879 0.63964 0.65141 0.67028 0.71493 0.72811 0.74044 0.74386 0.74646 0.75702 0.78274 0.79828 0.80284 0.82151 0.82885 0.87075 0.88804 0.89995 0.91532 0.91842 0.94064 0.95120 0.95358 0.96392 0.96569 0.98318 1.01466 1.01508 1.02112 1.02778 1.05322 1.07182 1.07642 1.08254 1.09614 1.10405 1.11547 1.13068 1.13648 1.14657 1.16394 1.17649 1.19201 1.20921 1.22963 1.23087 1.25677 1.30236 1.33717 1.35961 1.37426 1.38857 1.42900 1.48829 1.53206 1.73156 1.76642 7.48215 22.27531 22.32565 22.40157 22.51910 22.55359 22.55853 22.56363 22.61389 22.62127 22.62130 22.63502 22.67287 22.68137 22.70237 22.73287 22.76137 22.81545 31.46246 31.52164 41.52779 41.55179 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 Br O O N N 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 -0.001069 -0.414122 -0.293667 -0.512833 -0.507878 -0.218511 0.523407 -0.527108 0.292217 -0.014186 0.299147 -0.683974 -0.683951 -0.550250 -0.857395 0.262186 0.490114 -0.447267 -0.319328 -0.153143 -0.166961 -0.238631 0.153545 0.304713 0.225366 0.211748 0.230664 0.230656 0.211751 0.225370 0.251617 0.311244 0.255299 0.224718 0.225284 0.339225 0.290012 0.221779 0.313907 0.248492 0.247814 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 O O N N C C C C C C C C C C C C C C C C C -0.001069 -0.074897 -0.293667 -0.201589 -0.217866 -0.064966 0.523407 -0.222395 0.292217 -0.014186 0.299147 -0.016196 -0.016174 -0.298633 -0.152094 0.262186 0.490114 -0.225487 -0.005422 0.095349 0.080853 -0.238631 0.00000 8.61621903e-01 1.23995509e+00 2.09318212e-03 4.01315367e+02 7.84113632e+00 2.35726707e+02 6.22034131e-03 1.04306801e-01 1.07926745e+02 0.0002 0.0005 0.0007 3.5390 3.7297 13.9847 21.3262 25.4288 27.2481 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3044 25.1600 27.2087 40.2770 56.3517 69.8513 82.4359 112.6540 123.0383 146.9345 151.1155 183.3327 192.2044 209.4522 221.9879 235.7311 253.0403 261.8051 283.0560 298.3116 320.3278 334.5328 344.0269 346.0271 370.9085 408.1954 409.9300 424.5735 449.5696 483.7889 491.1955 515.5601 516.2963 565.3849 606.9180 618.5351 622.3715 656.8824 672.0363 694.9887 704.0245 729.2806 745.4008 758.4401 811.2808 812.7557 847.6279 873.0689 882.2632 891.5271 915.5726 938.1069 941.5110 955.7426 984.9641 986.9336 988.7702 992.3589 1041.8936 1042.0437 1063.2483 1098.7306 1116.4241 1116.7449 1124.6135 1158.1251 1176.5566 1186.9479 1192.5005 1222.7842 1266.0428 1267.6951 1277.8668 1293.9191 1326.5275 1339.7489 1357.6800 1380.6314 1391.8524 1394.8814 1399.1121 1399.5391 1429.1246 1462.3877 1464.0434 1469.9147 1475.0293 1477.6352 1482.6390 1486.4537 1491.2429 1504.7611 1530.3089 1588.7574 1593.6694 1605.4865 1642.1494 1649.3433 2913.5177 2949.8053 2978.4811 2981.1773 3016.7200 3073.4844 3078.9002 3082.2434 3086.6660 3090.1398 3114.0823 3153.7865 3163.7112 3168.9938 3181.9993 3199.2818 3522.8048 3541.2392 3558.5824 5.2848 4.4398 3.0725 6.3379 5.8880 7.4009 3.1735 5.3447 5.1160 8.0101 3.0011 1.2646 4.0121 1.0661 2.1576 1.3554 2.6875 3.2704 5.2040 3.1942 3.9583 5.1737 1.1404 4.8315 7.1747 2.6606 2.9767 2.9010 2.2205 4.1962 3.2509 2.5995 5.4672 3.2176 1.1949 6.0184 6.8969 5.7737 4.6387 10.6934 3.5314 5.4948 3.4212 6.3733 1.4206 4.8089 1.3995 1.4462 3.2168 3.2791 1.1630 1.3570 1.4176 1.4035 1.3140 4.5349 2.5667 2.3718 1.5161 2.4240 2.3980 2.0162 2.4569 1.3530 1.5301 2.0442 2.3580 1.1278 2.4029 1.9054 2.1761 1.3548 1.3750 1.3661 3.6947 1.9434 4.4209 1.1895 2.5359 1.2834 2.5564 1.5856 4.7791 1.4854 1.0437 1.0510 2.1497 1.1063 1.0451 1.1767 1.6808 2.0334 2.2930 5.3548 5.6298 6.1058 7.3005 3.4457 1.0813 1.0404 1.0349 1.0354 1.0979 1.1004 1.0998 1.1006 1.0998 1.0940 1.0902 1.0918 1.0913 1.0950 1.0910 1.0948 1.0764 1.0753 1.0651 0.0014 0.0017 0.0013 0.0061 0.0110 0.0213 0.0127 0.0400 0.0456 0.1019 0.0404 0.0250 0.0873 0.0276 0.0626 0.0444 0.1014 0.1321 0.2457 0.1675 0.2393 0.3411 0.0795 0.3408 0.5815 0.2612 0.2947 0.3081 0.2644 0.5787 0.4621 0.4071 0.8586 0.6060 0.2593 1.3566 1.5740 1.4678 1.2343 3.0431 1.0313 1.7218 1.1200 2.1600 0.5509 1.8716 0.5924 0.6495 1.4753 1.5356 0.5744 0.7036 0.7404 0.7553 0.7511 2.6025 1.4785 1.3761 0.9697 1.5508 1.5972 1.4341 1.8043 0.9942 1.1402 1.6154 1.9232 0.9362 2.0133 1.6786 2.0551 1.2828 1.3229 1.3475 3.8305 2.0552 4.8013 1.3358 2.8945 1.4712 2.9484 1.8299 5.7509 1.8716 1.3181 1.3379 2.7556 1.4232 1.3536 1.5318 2.2023 2.7128 3.1638 7.9636 8.4245 9.2727 11.5992 5.5227 5.4081 5.3337 5.4095 5.4219 5.8867 6.1242 6.1428 6.1607 6.1738 6.1552 6.2289 6.3985 6.4354 6.4787 6.5085 6.6021 7.8703 7.9449 7.9469 0.7349 0.9591 0.1772 0.2197 1.7284 8.1080 0.2593 3.4069 1.7209 0.0619 0.0476 1.3485 0.6133 0.0067 2.9885 1.0845 5.8969 0.0780 1.6705 0.1351 0.0144 25.9758 114.2515 0.2091 13.4163 0.0107 0.0002 1.9765 4.0262 1.2362 14.5219 35.4837 5.7157 1.3748 122.8967 12.6805 0.6380 3.3011 15.9478 23.7161 0.0118 23.2931 0.0622 0.8021 42.6312 3.1018 54.2821 14.0431 8.3638 31.6093 5.7756 0.4532 20.0707 1.8672 3.5824 18.0659 47.4055 18.1608 6.8146 24.5770 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