Gaussian 09 GINC-KIMIK2027 CBGUSER 000238621 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 416.10919999999976 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,8,7,9,10,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s6;s4s5;s1s3s8;s2s4s7;s5;s6;s5;s6;s11;s12;s13;s14;s15s17;s16s18;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20728.inp" -scrdir="/scratch/" chk=000238621.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238621 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 79 79 32 32 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 78.9183361 78.9183361 31.9720718 31.9720718 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 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 5 6 6 6 7 8 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 9 10 7 9 8 10 8 11 13 7 12 14 10 9 15 21 16 22 17 23 18 24 19 25 20 26 19 27 20 28 29 30 1.9034 1.9034 1.7596 1.7532 1.7596 1.7532 1.4749 1.4037 1.4037 1.4749 1.4037 1.4036 1.3291 1.3291 1.3972 1.0898 1.3972 1.0898 1.3972 1.0898 1.3972 1.0898 1.3989 1.0892 1.3989 1.0892 1.3989 1.0892 1.3989 1.0892 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 8 11 7 7 12 3 3 6 4 4 5 1 1 3 2 2 4 5 5 15 6 6 16 5 5 17 6 6 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 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 9 10 11 13 13 12 14 14 6 10 10 5 9 9 3 8 8 4 7 7 15 21 21 16 22 22 17 23 23 18 24 24 19 25 25 20 26 26 19 27 27 20 28 28 17 29 29 18 30 30 105.9383 105.9383 119.8285 119.8286 120.3428 119.8284 119.8287 120.3428 108.0929 126.2939 125.6132 108.0929 126.2939 125.6132 110.567 121.6652 127.7678 110.5669 121.6652 127.7679 119.591 120.097 120.3115 119.591 120.0969 120.3117 119.591 120.0973 120.3113 119.5909 120.0974 120.3112 120.2009 119.7936 120.0054 120.2009 119.7936 120.0054 120.2009 119.7935 120.0056 120.201 119.7934 120.0056 120.0733 119.9632 119.9634 120.0733 119.9632 119.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 10 10 8 8 11 11 13 13 8 8 13 13 8 8 11 11 12 12 14 14 7 7 14 14 7 7 12 12 3 3 6 6 4 4 5 5 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 11 11 25 25 12 12 26 26 13 13 27 27 14 14 28 28 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 13 13 13 13 7 7 7 7 12 12 12 12 14 14 14 14 10 10 10 10 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 10 1 8 5 9 2 7 4 9 4 9 15 21 15 21 17 23 17 23 3 10 3 10 16 22 16 22 18 24 18 24 2 4 2 4 1 3 1 3 19 25 19 25 20 26 20 26 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 30 -179.9648 0.0378 179.9636 -0.0398 -179.9649 0.0376 179.9634 -0.0396 -89.9351 90.0625 89.9131 -90.0894 179.7433 -0.4931 -0.1041 179.6596 -179.7422 0.4949 0.1052 -179.6577 -89.9501 90.0473 89.8981 -90.1046 179.7432 -0.4929 -0.1041 179.6597 -179.7423 0.4949 0.1051 -179.6578 179.9984 0.0016 0.0015 -179.9953 179.9981 0.0019 0.0009 -179.9952 0.0048 179.9669 -179.7584 0.2037 0.0048 179.967 -179.7585 0.2037 -0.0069 -179.9698 179.7555 -0.2074 -0.0068 -179.9697 179.7556 -0.2074 0.093 -179.9703 -179.869 0.0677 0.0931 -179.9703 -179.869 0.0676 -0.0919 179.9714 179.8709 -0.0658 -0.0921 179.9713 179.8708 -0.0658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 10731 NPrTT= 52421 LenC2= 9150 LenP2D= 28629. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 238 RedAO= T EigKep= 1.05D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00644 0.01098 0.01686 0.01752 0.01828 0.01935 0.02050 0.02068 0.02079 0.02085 0.02086 0.02100 0.02104 0.02104 0.02110 0.02113 0.02114 0.02114 0.02116 0.02117 0.02169 0.02251 0.02291 0.02344 0.02531 0.02730 0.03705 0.09873 0.15604 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16021 0.16032 0.16183 0.18086 0.19034 0.21999 0.22000 0.22009 0.22023 0.22855 0.23470 0.23576 0.23892 0.24597 0.24956 0.24987 0.25000 0.25763 0.27254 0.28473 0.28613 0.29327 0.34750 0.34841 0.34841 0.34868 0.34910 0.34910 0.34911 0.34928 0.34937 0.35087 0.35162 0.36247 0.41548 0.41656 0.41730 0.41749 0.45223 0.45235 0.45447 0.45835 0.45873 0.45965 0.46093 0.46950 0.55790 0.57125 RFO step: Lambda=-1.61136545D-06. 1 2 3 0.00265650 0.00000385 0.00000000 0.00000146 0.00000102 0.00000102 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 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 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 3.71099 3.71101 3.52672 3.46130 3.52665 3.46136 2.80140 2.68933 2.68791 2.80136 2.68933 2.68792 2.57878 2.57880 2.66582 2.06754 2.66582 2.06755 2.66465 2.06965 2.66464 2.06965 2.67256 2.07010 2.67257 2.07010 2.67334 2.06983 2.67334 2.06983 2.07025 2.07025 1.75803 1.75801 2.10244 2.10451 2.07579 2.10247 2.10450 2.07577 2.00386 2.02517 2.25415 2.00387 2.02521 2.25411 1.97555 2.14997 2.15478 1.97551 2.14998 2.15480 2.10068 2.08833 2.09405 2.10069 2.08835 2.09403 2.10269 2.08313 2.09736 2.10271 2.08312 2.09735 2.10011 2.08739 2.09565 2.10013 2.08737 2.09566 2.09871 2.08839 2.09609 2.09871 2.08838 2.09610 2.08819 2.09729 2.09767 2.08817 2.09729 2.09768 -2.35401 0.78870 2.23111 -0.83115 -2.35398 0.78871 2.23101 -0.83115 -2.28831 0.85202 0.82108 -2.32178 3.12610 0.00108 0.01619 -3.10884 -3.13216 0.01230 -0.02229 3.12217 -2.28815 0.85214 0.82119 -2.32170 3.12610 0.00109 0.01624 -3.10877 -3.13213 0.01233 -0.02231 3.12216 -3.03653 0.01780 0.10637 -3.12248 -3.03666 0.01778 0.10622 -3.12253 -0.00110 -3.13445 3.12387 -0.00948 -0.00114 -3.13449 3.12382 -0.00953 0.01330 -3.13128 -3.13118 0.00743 0.01328 -3.13131 -3.13121 0.00739 -0.00816 -3.14066 3.12515 -0.00735 -0.00816 -3.14065 3.12515 -0.00734 0.00208 3.13458 -3.13651 -0.00401 0.00211 3.13459 -3.13647 -0.00399 -0.00007 -0.00008 -0.00010 -0.00008 -0.00009 -0.00008 0.00009 -0.00003 0.00008 0.00010 -0.00004 0.00008 -0.00006 -0.00006 0.00004 0.00005 0.00004 0.00005 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 0.00006 0.00002 0.00006 0.00002 0.00001 0.00001 -0.00007 -0.00007 -0.00014 0.00014 0.00000 -0.00015 0.00015 0.00000 0.00022 0.00004 -0.00026 0.00021 0.00004 -0.00025 0.00024 -0.00022 -0.00002 0.00026 -0.00023 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00007 0.00001 -0.00002 0.00003 0.00007 0.00001 -0.00003 -0.00003 -0.00007 0.00001 -0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00008 0.00001 -0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00009 -0.00003 -0.00004 0.00002 -0.00008 -0.00002 -0.00004 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00010 -0.00016 -0.00010 -0.00016 0.00008 0.00000 0.00001 0.00008 0.00001 0.00002 0.00011 0.00011 0.00002 0.00002 0.00002 0.00002 0.00004 0.00002 0.00004 0.00001 0.00004 0.00001 0.00004 0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00027 -0.00027 -0.00006 0.00002 0.00003 -0.00006 0.00003 0.00003 0.00019 -0.00022 0.00003 0.00019 -0.00022 0.00002 0.00023 -0.00001 -0.00023 0.00022 -0.00001 -0.00023 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00088 0.00078 -0.00082 -0.00069 0.00090 0.00078 -0.00083 -0.00069 0.00096 0.00110 0.00097 0.00111 0.00011 -0.00003 0.00010 -0.00004 -0.00007 -0.00009 -0.00006 -0.00008 0.00093 0.00104 0.00095 0.00106 0.00012 -0.00002 0.00010 -0.00003 -0.00007 -0.00009 -0.00006 -0.00007 0.00005 -0.00010 -0.00006 -0.00021 0.00004 -0.00010 -0.00010 -0.00024 -0.00009 -0.00010 0.00005 0.00004 -0.00009 -0.00010 0.00004 0.00003 0.00001 0.00006 0.00003 0.00008 0.00000 0.00006 0.00002 0.00008 0.00004 0.00007 0.00005 0.00009 0.00004 0.00007 0.00005 0.00008 0.00001 -0.00003 -0.00005 -0.00009 0.00001 -0.00003 -0.00005 -0.00008 -0.00061 -0.00064 -0.00069 -0.00028 -0.00066 -0.00032 0.00042 -0.00007 0.00011 0.00045 -0.00008 0.00009 0.00008 0.00009 0.00009 0.00006 0.00009 0.00006 -0.00001 0.00003 0.00000 0.00003 -0.00002 0.00005 -0.00002 0.00005 0.00010 0.00005 0.00010 0.00005 0.00001 0.00001 -0.00042 -0.00040 -0.00030 0.00043 -0.00011 -0.00034 0.00044 -0.00008 0.00087 0.00009 -0.00095 0.00085 0.00006 -0.00091 0.00125 -0.00053 -0.00071 0.00131 -0.00056 -0.00073 0.00010 0.00002 -0.00011 0.00009 0.00000 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0.00003 0.00005 0.00002 0.00006 0.00002 0.00006 0.00012 0.00007 0.00012 0.00007 0.00003 0.00003 -0.00068 -0.00067 -0.00036 0.00046 -0.00007 -0.00040 0.00047 -0.00005 0.00106 -0.00013 -0.00093 0.00104 -0.00015 -0.00089 0.00148 -0.00054 -0.00094 0.00153 -0.00057 -0.00095 0.00009 0.00001 -0.00009 0.00008 -0.00002 -0.00006 0.00003 0.00015 -0.00018 0.00002 0.00015 -0.00017 -0.00001 -0.00007 0.00008 -0.00003 -0.00005 0.00008 0.00001 -0.00006 0.00004 0.00001 -0.00004 0.00004 -0.00004 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00164 0.00275 -0.00090 -0.00090 0.00163 0.00274 -0.00074 -0.00089 -0.00025 -0.00153 0.00056 -0.00072 0.00035 -0.00026 -0.00046 -0.00106 -0.00040 -0.00013 0.00039 0.00066 -0.00057 -0.00185 0.00032 -0.00097 0.00037 -0.00027 -0.00052 -0.00115 -0.00044 -0.00019 0.00043 0.00068 -0.00180 -0.00154 -0.00050 -0.00024 -0.00161 -0.00152 -0.00032 -0.00023 0.00003 0.00004 0.00064 0.00064 0.00007 0.00007 0.00071 0.00071 0.00009 0.00018 -0.00018 -0.00010 0.00011 0.00019 -0.00014 -0.00007 0.00046 -0.00007 0.00045 -0.00007 0.00047 -0.00007 0.00047 -0.00008 -0.00052 0.00001 -0.00060 -0.00008 -0.00056 -0.00001 -0.00064 -0.00009 3.71037 3.71037 3.52593 3.46085 3.52589 3.46089 2.80191 2.68926 2.68803 2.80189 2.68926 2.68803 2.57898 2.57899 2.66593 2.06763 2.66593 2.06763 2.66468 2.06969 2.66468 2.06970 2.67258 2.07016 2.67258 2.07016 2.67347 2.06990 2.67347 2.06990 2.07028 2.07028 1.75735 1.75735 2.10208 2.10497 2.07572 2.10207 2.10497 2.07572 2.00492 2.02504 2.25323 2.00491 2.02505 2.25322 1.97703 2.14943 2.15385 1.97704 2.14941 2.15385 2.10077 2.08834 2.09397 2.10077 2.08834 2.09397 2.10273 2.08328 2.09718 2.10273 2.08327 2.09718 2.10010 2.08732 2.09574 2.10010 2.08732 2.09574 2.09872 2.08833 2.09613 2.09872 2.08833 2.09613 2.08815 2.09731 2.09769 2.08814 2.09731 2.09770 -2.35238 0.79144 2.23021 -0.83204 -2.35235 0.79145 2.23028 -0.83205 -2.28855 0.85049 0.82164 -2.32250 3.12645 0.00082 0.01573 -3.10990 -3.13256 0.01217 -0.02189 3.12283 -2.28872 0.85029 0.82150 -2.32267 3.12647 0.00082 0.01572 -3.10993 -3.13257 0.01214 -0.02188 3.12284 -3.03833 0.01626 0.10586 -3.12272 -3.03827 0.01626 0.10590 -3.12276 -0.00107 -3.13442 3.12451 -0.00884 -0.00107 -3.13442 3.12453 -0.00883 0.01339 -3.13110 -3.13136 0.00733 0.01339 -3.13112 -3.13135 0.00733 -0.00770 -3.14073 3.12561 -0.00742 -0.00769 -3.14073 3.12562 -0.00741 0.00156 3.13458 -3.13712 -0.00409 0.00155 3.13458 -3.13712 -0.00408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000068 0.008730 0.002658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.197312e-06 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 1 2 3 3 4 4 5 5 5 6 6 6 7 8 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 9 10 7 9 8 10 8 11 13 7 12 14 10 9 15 21 16 22 17 23 18 24 19 25 20 26 19 27 20 28 29 30 1.9638 1.9638 1.8663 1.8316 1.8662 1.8317 1.4824 1.4231 1.4224 1.4824 1.4231 1.4224 1.3646 1.3646 1.4107 1.0941 1.4107 1.0941 1.4101 1.0952 1.4101 1.0952 1.4143 1.0954 1.4143 1.0954 1.4147 1.0953 1.4147 1.0953 1.0955 1.0955 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 8 8 8 11 7 7 12 3 3 6 4 4 5 1 1 3 2 2 4 5 5 15 6 6 16 5 5 17 6 6 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 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 9 10 11 13 13 12 14 14 6 10 10 5 9 9 3 8 8 4 7 7 15 21 21 16 22 22 17 23 23 18 24 24 19 25 25 20 26 26 19 27 27 20 28 28 17 29 29 18 30 30 100.7279 100.7267 120.4611 120.5796 118.9342 120.4626 120.5792 118.9329 114.8128 116.0337 129.1535 114.8133 116.0357 129.1509 113.1904 123.1842 123.4601 113.1881 123.185 123.4612 120.3601 119.6526 119.9804 120.3605 119.6537 119.979 120.4755 119.3543 120.17 120.4764 119.354 120.1694 120.3276 119.5985 120.0722 120.3283 119.5976 120.0725 120.247 119.656 120.0968 120.2472 119.6551 120.0975 119.6443 120.1658 120.1878 119.6434 120.1661 120.1885 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 7 7 10 10 8 8 11 11 13 13 8 8 13 13 8 8 11 11 12 12 14 14 7 7 14 14 7 7 12 12 3 3 6 6 4 4 5 5 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 11 11 25 25 12 12 26 26 13 13 27 27 14 14 28 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 13 13 13 13 7 7 7 7 12 12 12 12 14 14 14 14 10 10 10 10 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 10 1 8 5 9 2 7 4 9 4 9 15 21 15 21 17 23 17 23 3 10 3 10 16 22 16 22 18 24 18 24 2 4 2 4 1 3 1 3 19 25 19 25 20 26 20 26 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 -134.8751 45.1891 127.8333 -47.6212 -134.873 45.1898 127.8277 -47.6216 -131.1102 48.817 47.0446 -133.0281 179.1126 0.0617 0.9277 -178.1232 -179.4596 0.7045 -1.2769 178.8872 -131.1016 48.8242 47.0506 -133.0237 179.1125 0.0626 0.9303 -178.1197 -179.4581 0.7065 -1.278 178.8866 -173.9806 1.02 6.0944 -178.9049 -173.9877 1.0188 6.0858 -178.9077 -0.0631 -179.5909 178.9847 -0.5431 -0.065 -179.593 178.9818 -0.5462 0.7621 -179.4091 -179.4033 0.4255 0.761 -179.4106 -179.4049 0.4235 -0.4675 -179.9466 179.0581 -0.421 -0.4678 -179.9461 179.0579 -0.4204 0.119 179.598 -179.709 -0.23 0.1208 179.5991 -179.7068 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 416.10919999999976 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,8,7,9,10,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s6;s4s5;s1s3s8;s2s4s7;s5;s6;s5;s6;s11;s12;s13;s14;s15s17;s16s18;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.884130 0.000000 3.006877 4.537278 0.000000 4.537279 3.006875 3.444583 0.000000 3.214789 5.624268 4.161812 2.623650 0.000000 5.624268 3.214788 2.623649 4.161811 6.045103 0.000000 4.528639 2.836423 1.759630 2.773899 4.577619 1.474884 0.000000 2.836424 4.528637 2.773899 1.759629 1.474885 4.577618 3.117125 0.000000 1.903384 4.984512 1.753226 2.762496 2.494923 4.101171 2.804355 1.329073 0.000000 4.984512 1.903384 2.762495 1.753227 4.101171 2.494922 1.329072 2.804354 3.089532 0.000000 3.798194 6.316204 4.988013 3.416389 1.403650 6.850218 5.410673 2.490984 3.367183 4.904783 0.000000 6.316371 3.797956 3.416543 4.987936 6.850240 1.403651 2.490982 5.410701 4.904885 3.367076 7.437690 0.000000 3.798605 6.315081 4.988202 3.416160 1.403651 6.849556 5.410195 2.490985 3.367367 4.904117 2.435382 7.825562 0.000000 6.314914 3.798840 3.416004 4.988275 6.849533 1.403649 2.490984 5.410164 4.904012 3.367470 7.825522 2.435381 7.436183 0.000000 4.751374 7.506325 6.321477 4.603335 2.420569 8.224131 6.772369 3.770302 4.639229 6.202592 1.397169 8.831588 2.802668 9.158856 0.000000 7.506463 4.751185 4.603447 6.321416 8.224148 2.420568 3.770299 6.772389 6.202670 4.639150 8.831586 1.397167 9.158889 2.802667 10.226369 0.000000 4.751715 7.505375 6.321631 4.603159 2.420570 8.223582 6.771987 3.770304 4.639368 6.202063 2.802668 9.159091 1.397170 8.830115 2.423795 10.508993 0.000000 7.505236 4.751902 4.603043 6.321688 8.223563 2.420568 3.770303 6.771963 6.201981 4.639441 9.159057 2.802666 8.830116 1.397170 10.508966 2.423793 10.224926 0.000000 5.163372 8.034918 6.892611 5.094036 2.793998 8.831189 7.359324 4.268876 5.159516 6.758455 2.423882 9.606119 2.423882 9.605236 1.398863 10.990706 1.398862 10.989939 0.000000 8.034917 5.163371 5.094034 6.892609 8.831188 2.793997 4.268874 7.359322 6.758453 5.159514 9.606102 2.423881 9.605252 2.423882 10.990693 1.398863 10.989953 1.398860 11.621074 0.000000 3.931249 6.143598 4.818302 3.494187 2.166082 6.563601 5.200002 2.704790 3.404153 4.762576 1.089752 6.958118 3.422273 7.676566 2.162527 8.341431 3.892409 8.946716 3.412982 9.240336 0.000000 6.143899 3.930841 3.494452 4.818160 6.563639 2.166080 2.704785 5.200051 4.762760 3.403965 6.958132 1.089751 7.676619 3.422271 8.341444 2.162527 8.946761 3.892407 9.240364 3.412982 6.350477 0.000000 3.931934 6.141571 4.818647 3.493810 2.166084 6.562382 5.199127 2.704797 3.404472 4.761374 3.422274 7.675974 1.089751 6.956009 3.892408 8.945844 2.162525 8.339291 3.412979 9.238774 4.321457 7.680284 0.000000 6.141268 3.932340 3.493541 4.818786 6.562342 2.166084 2.704798 5.199074 4.761186 3.404655 7.675919 3.422274 6.955994 1.089751 8.945799 3.892407 8.339277 2.162525 9.238746 3.412979 7.680217 4.321455 6.347755 0.000000 5.475824 8.186377 7.076701 5.398946 3.408112 8.942060 7.521947 4.645336 5.452635 6.952847 2.156520 9.422696 3.891823 9.963248 1.089158 10.812233 3.410577 11.284222 2.160304 11.669114 2.488352 8.831545 4.981562 9.828074 0.000000 8.186602 5.475533 5.399116 7.076605 8.942089 3.408112 4.645333 7.521981 6.952973 5.452518 9.422707 2.156519 9.963290 3.891823 10.812244 1.089158 11.284258 3.410576 11.669137 2.160305 8.831545 2.488353 9.828127 4.981562 11.315805 0.000000 5.476364 8.184814 7.076947 5.398667 3.408111 8.941157 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6.652734 3.437684 4.003638 4.969544 7.054448 1.423132 2.522292 5.724174 5.325865 3.211358 8.226172 0.000000 4.560286 5.018591 5.262995 3.236895 1.422382 6.419840 5.167598 2.523138 3.714624 4.348334 2.450947 7.396264 0.000000 5.018760 4.560266 3.236928 5.263007 6.419812 1.422386 2.523115 5.167584 4.348344 3.714594 7.396150 2.450935 6.948750 0.000000 4.569786 7.626340 6.363655 5.136827 2.458611 8.328655 7.017114 3.816226 4.580171 6.512398 1.410692 9.485515 2.824501 8.643935 0.000000 7.626465 4.570070 5.136785 6.363729 8.328706 2.458615 3.816216 7.017133 6.512400 4.580237 9.485490 1.410690 8.644051 2.824485 10.737041 0.000000 5.459965 6.255927 6.594122 4.568020 2.458840 7.798178 6.571264 3.817001 4.944238 5.742696 2.826339 8.776189 1.410072 8.262569 2.445524 10.001638 0.000000 6.256088 5.460013 4.568023 6.594148 7.798162 2.458852 3.816981 6.571256 5.742695 4.944233 8.776071 2.826334 8.262599 1.410069 10.001521 2.445514 9.552172 0.000000 5.468529 7.462855 7.068420 5.374261 2.844120 8.659116 7.384555 4.326466 5.300448 6.693529 2.450508 9.734525 2.449340 9.032038 1.414259 10.974033 1.414672 10.354968 0.000000 7.463009 5.468705 5.374250 7.068483 8.659145 2.844142 4.326462 7.384572 6.693539 5.300491 9.734460 2.450516 9.032127 2.449339 10.973980 1.414261 10.355042 1.414672 11.258966 0.000000 3.039854 7.108896 4.664213 4.290371 2.182433 7.061192 5.750385 2.735567 3.028840 5.556653 1.094097 8.270715 3.443224 7.340247 2.174769 9.511742 3.920294 8.716558 3.440757 9.715004 0.000000 7.109019 3.040350 4.290334 4.664352 7.061322 2.182446 2.735603 5.750458 5.556697 3.029001 8.270799 1.094098 7.340439 3.443224 9.511863 2.174752 8.716772 3.920289 9.715169 3.440754 8.353759 0.000000 5.008410 4.083224 5.197512 2.925623 2.179440 5.881556 4.716536 2.732466 3.912016 3.750081 3.442477 6.731218 1.095209 6.508272 3.919669 7.955184 2.177163 7.764722 3.442325 8.416486 4.347301 6.629644 0.000000 4.083413 5.008284 2.925703 5.197494 5.881482 2.179441 2.732443 4.716501 3.750092 3.911948 6.731054 3.442468 6.508207 1.095211 7.955005 3.919654 7.764612 2.177156 8.416321 3.442321 6.629412 4.347310 6.210888 0.000000 5.024780 8.672595 7.051950 6.065717 3.448030 9.196635 7.890140 4.692187 5.296263 7.468990 2.171774 10.388853 3.919874 9.449820 1.095448 11.632215 3.439799 10.802586 2.180082 11.824727 2.498500 10.436148 5.014998 8.703000 0.000000 8.672708 5.025128 6.065659 7.052028 9.196698 3.448027 4.692173 7.890159 7.468986 5.296337 10.388847 2.171762 9.449955 3.919858 11.632241 1.095449 10.802734 3.439795 11.824812 2.180088 10.436043 2.498459 8.703196 5.014984 12.547083 0.000000 6.408579 6.434020 7.417736 5.196542 3.448105 8.326772 7.174153 4.693101 5.847724 6.246499 3.921643 9.212846 2.171723 8.818927 3.439811 10.399705 1.095309 10.049600 2.180605 10.783552 5.015583 9.118459 2.502453 8.387477 4.347714 11.149553 0.000000 6.434165 6.408580 5.196531 7.417737 8.326719 3.448108 4.693068 7.174120 6.246474 5.847695 9.212673 3.921638 8.818924 2.171711 10.399526 3.439810 10.049554 1.095309 10.783422 2.180612 9.118184 5.015578 8.387565 2.502427 11.149334 4.347722 10.558474 0.000000 6.422582 8.415787 8.157250 6.421940 3.939651 9.722486 8.464287 5.421984 6.378474 7.748134 3.442847 10.789399 3.442027 10.071952 2.181155 12.017366 2.181763 11.376435 1.095530 12.289452 4.345000 10.763443 4.347598 9.439992 2.513696 12.861802 2.514804 11.776515 0.000000 8.415943 6.422767 6.421924 8.157315 9.722516 3.939672 5.421980 8.464305 7.748141 6.378518 10.789327 3.442853 10.072049 3.442029 12.017308 2.181159 11.376515 2.181769 12.289453 1.095529 10.763265 4.344990 9.440170 4.347597 12.861706 2.513706 11.776657 2.514825 13.308481 0.000000 0.2801309 0.1321219 0.0980386 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= 222 222 222 223 223 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10731 NPrTT= 52421 LenC2= 9189 LenP2D= 28608. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 238 RedAO= T EigKep= 1.07D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 223 223 224 225 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1437.19705714451 -1437.28188965877 -0.084832514259 -1437.46397411792 -0.182084459154 -1437.46073007980 0.003244038125 -1437.48072412769 -0.019994047893 -1437.48753729741 -0.006813169714 -1437.48757533941 -0.000038042002 -1437.48758171756 -0.000006378154 -1437.48758194457 -0.000000227008 -1437.48758204693 -0.000000102364 -1437.48758205591 -0.000000008972 -1437.48758205694 -0.000000001038 -1437.48758205699 -0.000000000049 -1437.48758205701 -0.000000000016 -1437.48758206 14 1.415692821557e+03 -6.522438693576e+03 2.093482849568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476699. IVT= 191398 IEndB= 191398 NGot= 939524096 MDV= 534873238 LenX= 534873238 LenY= 534816153 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.38709313e-07 -2.33147952e-06 4.29573442e-04 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 35 35 16 16 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 0.009949686 -0.016971033 0.000014134 -0.009949765 0.016971184 0.000003004 -0.021981984 -0.047264708 -0.000018291 0.021981866 0.047264659 -0.000051439 -0.001528815 -0.006554929 0.000009770 0.001528758 0.006554983 0.000002825 -0.018784722 0.009749217 0.000010875 0.018784587 -0.009751099 0.000014646 0.012729864 -0.001445507 0.000004450 -0.012728902 0.001447269 0.000001853 -0.002834581 0.000889351 -0.006415848 0.002835078 -0.000892043 -0.006414679 -0.002834005 0.000901007 0.006411559 0.002833796 -0.000898284 0.006412580 0.005503356 0.000394384 -0.009438885 -0.005505176 -0.000398646 -0.009439349 0.005493226 0.000408778 0.009444309 -0.005492284 -0.000404843 0.009446232 0.010363777 0.001147487 -0.000000105 -0.010364257 -0.001147396 0.000000086 -0.002604770 -0.000155980 -0.002681425 0.002604804 0.000154960 -0.002681802 -0.002607495 -0.000149461 0.002680100 0.002607539 0.000150583 0.002680255 0.002237236 0.000122230 -0.003751060 -0.002237198 -0.000123934 -0.003750511 0.002235497 0.000126123 0.003752191 -0.002235149 -0.000124348 0.003751914 0.004608772 0.000513321 0.000001095 -0.004608738 -0.000513326 0.000001516 0.047264708 0.009771834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1437.52318771959 -1437.52341492972 -0.000227210129 -1437.52340730092 0.000007628796 -1437.52342025641 -0.000012955492 -1437.52342113317 -0.000000876753 -1437.52342125282 -0.000000119654 -1437.52342125475 -0.000000001929 -1437.52342125516 -0.000000000413 -1437.52342125514 0.000000000026 -1437.52342125521 -0.000000000070 -1437.52342126 10 1.414312329134e+03 -6.478172943836e+03 2.072189987975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476699. IVT= 191398 IEndB= 191398 NGot= 939524096 MDV= 534873238 LenX= 534873238 LenY= 534816153 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.127106 -88.127104 -9.994044 -9.994034 -9.969979 -9.969976 -9.939007 -9.939003 -9.920249 -9.920246 -9.919151 -9.919148 -9.919122 -9.919120 -9.917767 -9.917765 -9.917523 -9.917520 -7.727649 -7.727610 -5.751072 -5.751060 -5.746027 -5.746026 -5.736631 -5.736628 -0.828781 -0.800306 -0.786420 -0.781727 -0.749231 -0.741221 -0.700293 -0.695064 -0.687018 -0.686296 -0.668687 -0.621295 -0.576281 -0.560026 -0.557812 -0.553869 -0.518479 -0.488026 -0.475135 -0.454862 -0.440853 -0.436250 -0.418936 -0.418161 -0.411814 -0.403358 -0.395742 -0.385835 -0.384871 -0.366009 -0.356633 -0.346289 -0.337550 -0.332035 -0.320652 -0.320068 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 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0.27102 0.46365 0.02763 0.01102 0.01912 1.21704 0.78432 1.34615 1.03668 1.26104 0.48440 0.27085 0.46379 0.02764 0.01102 0.01913 0.74111 1.22723 0.97934 1.00588 1.09499 0.87167 1.79101 1.79856 1.80402 0.21175 0.21059 0.21011 0.60870 0.70493 0.76941 0.33274 0.55968 0.75016 0.74111 1.22723 0.97934 1.00588 1.09499 0.87167 1.79102 1.79857 1.80401 0.21175 0.21058 0.21011 0.60870 0.70504 0.76929 0.33277 0.55983 0.74997 1.17436 0.81393 0.75480 0.43151 0.87668 0.89253 0.83175 -0.15996 -0.03742 0.02263 1.17436 0.81393 0.75480 0.43151 0.87669 0.89244 0.83184 -0.15996 -0.03711 0.02234 1.17446 0.81386 0.74400 0.53868 0.88878 0.83621 0.82806 0.03012 -0.06006 0.20263 1.17446 0.81386 0.74400 0.53869 0.88878 0.83623 0.82804 0.03014 -0.05998 0.20254 1.17459 0.81390 0.72386 0.88451 0.84367 0.81879 0.83214 0.25149 0.04200 0.24991 1.17459 0.81390 0.72386 0.88452 0.84367 0.81872 0.83218 0.25151 0.04192 0.24998 1.17441 0.81400 0.75592 0.54837 0.90315 0.87791 0.82159 0.04219 0.21081 0.22380 1.17441 0.81400 0.75592 0.54837 0.90315 0.87778 0.82173 0.04218 0.21083 0.22378 1.17441 0.81399 0.75491 0.56156 0.92916 0.87287 0.80235 0.11927 0.16305 0.15007 1.17441 0.81399 0.75491 0.56156 0.92917 0.87276 0.80245 0.11928 0.16315 0.14996 1.17441 0.81415 0.75641 0.51979 0.92035 0.87394 0.81114 0.08654 0.11358 0.14828 1.17441 0.81415 0.75641 0.51978 0.92036 0.87383 0.81125 0.08655 0.11372 0.14812 1.17441 0.81415 0.75611 0.52325 0.90450 0.88201 0.81948 -0.01986 0.16181 0.21063 1.17441 0.81415 0.75611 0.52325 0.90450 0.88189 0.81960 -0.01987 0.16188 0.21058 1.17443 0.81416 0.75751 0.53301 0.93031 0.86044 0.80651 0.13357 0.06077 0.16165 1.17443 0.81416 0.75751 0.53302 0.93031 0.86033 0.80662 0.13356 0.06094 0.16150 0.51482 0.22061 0.51482 0.22062 0.51290 0.23162 0.51290 0.23162 0.51532 0.25258 0.51532 0.25258 0.51534 0.25268 0.51534 0.25268 0.51539 0.25116 0.51539 0.25115 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 Br Br S S 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 0.077951 0.077943 0.328128 0.328140 0.399190 0.399164 0.003256 0.003225 -0.634860 -0.634849 -0.372157 -0.372146 -0.341628 -0.341622 -0.218602 -0.218585 -0.226498 -0.226493 -0.232370 -0.232375 0.264577 0.264568 0.255483 0.255480 0.232105 0.232105 0.231979 0.231979 0.233454 0.233457 0.00000 -7.59638268e-05 1.03065435e-04 4.95853528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 0.0003 1.2603 1.2603 -118.6882 -145.7429 -151.6694 -0.7630 -0.0002 -0.0023 20.0120 -7.0428 -12.9692 -0.7630 -0.0002 -0.0023 -0.0432 0.0544 49.6560 0.0128 0.0217 51.5487 -0.0425 0.0031 31.3227 35.3162 -7620.9958 -2452.2555 -820.4421 12.8658 0.1490 66.9306 0.2507 0.1025 0.2046 -1839.6848 -1649.0130 -526.3052 0.0487 0.0692 66.0904 0 -1437.5234213 7.655E-9 6.579E-5 14.8784375,-5.2361224,-9.6423151,-0.5672915,-0.0001788,-0.0017046 C01 [X(C16H10Br2S2)] -0.000076 0.0001031 0.4958535 @ 0.000103735 0.000103246 -0.000033978 -0.000110190 -0.000107654 -0.000037727 0.000063141 0.000185324 -0.000048963 -0.000075242 -0.000184024 -0.000047646 0.000085785 -0.000042517 -0.000018373 -0.000101004 0.000037301 -0.000012408 0.000192814 -0.000137634 -0.000040368 -0.000178152 0.000129243 -0.000029594 -0.000115234 -0.000154470 0.000018545 0.000125820 0.000165651 0.000021819 -0.000079335 0.000024565 0.000004592 0.000083083 -0.000021033 0.000004228 0.000049508 0.000002436 0.000051046 -0.000044670 -0.000002066 0.000051045 0.000017702 -0.000012165 0.000028014 -0.000021338 0.000012620 0.000029957 -0.000038572 0.000018812 0.000007241 0.000037500 -0.000020279 0.000008599 0.000042295 -0.000004690 -0.000024452 -0.000039226 0.000006006 -0.000027325 -0.000019750 -0.000064645 0.000010621 0.000024071 0.000066168 0.000012335 0.000006231 0.000015425 0.000024030 -0.000006954 -0.000015139 0.000022916 0.000004693 -0.000024135 -0.000013364 -0.000005354 0.000022911 -0.000013293 -0.000004116 0.000015524 0.000018789 0.000003145 -0.000014380 0.000019571 0.000009194 -0.000003836 0.000006977 -0.000009584 0.000003434 0.000007166 416.10919999999976 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,8,7,9,10,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s6;s4s5;s1s3s8;s2s4s7;s5;s6;s5;s6;s11;s12;s13;s14;s15s17;s16s18;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000238621 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H10Br2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 416.10919999999976 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,8,7,9,10,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s6;s4s5;s1s3s8;s2s4s7;s5;s6;s5;s6;s11;s12;s13;s14;s15s17;s16s18;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3670.inp" -scrdir="/scratch/" chk=000238621-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 000238621 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 79 79 32 32 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 78.9183361 78.9183361 31.9720718 31.9720718 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 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000074 0.019866 0.007824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.854338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1554.1472308093 238 534 238 76 76 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 30 30 30 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 0 416.10919999999976 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,8,7,9,10,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s6;s4s5;s1s3s8;s2s4s7;s5;s6;s5;s6;s11;s12;s13;s14;s15s17;s16s18;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.533341 0.000000 3.169251 4.648998 0.000000 4.648980 3.169248 3.197260 0.000000 3.414500 5.255653 4.257784 2.828861 0.000000 5.255784 3.414572 2.828866 4.257808 5.953625 0.000000 4.404241 2.941472 1.866261 2.823761 4.616639 1.482413 0.000000 2.941459 4.404140 2.823723 1.866222 1.482439 4.616630 3.230719 0.000000 1.963771 4.877662 1.831639 2.753309 2.571843 4.058479 2.847882 1.364643 0.000000 4.877709 1.963785 2.753305 1.831673 4.058471 2.571838 1.364632 2.847854 3.083221 0.000000 3.437383 6.652615 4.969465 4.003675 1.423131 7.054388 5.724149 2.522294 3.211280 5.325853 0.000000 6.652732 3.437684 4.003637 4.969544 7.054448 1.423132 2.522291 5.724173 5.325864 3.211358 8.226171 0.000000 4.560285 5.018591 5.262995 3.236895 1.422383 6.419839 5.167597 2.523138 3.714625 4.348334 2.450948 7.396263 0.000000 5.018760 4.560265 3.236928 5.263006 6.419812 1.422386 2.523115 5.167583 4.348343 3.714593 7.396150 2.450935 6.948749 0.000000 4.569786 7.626340 6.363655 5.136827 2.458610 8.328655 7.017113 3.816226 4.580171 6.512398 1.410691 9.485515 2.824502 8.643935 0.000000 7.626464 4.570069 5.136785 6.363729 8.328706 2.458615 3.816216 7.017132 6.512400 4.580236 9.485490 1.410690 8.644050 2.824484 10.737041 0.000000 5.459964 6.255927 6.594121 4.568020 2.458840 7.798178 6.571264 3.817000 4.944238 5.742696 2.826339 8.776189 1.410072 8.262568 2.445524 10.001638 0.000000 6.256088 5.460013 4.568023 6.594148 7.798163 2.458853 3.816982 6.571256 5.742695 4.944234 8.776071 2.826335 8.262600 1.410070 10.001522 2.445514 9.552172 0.000000 5.468529 7.462856 7.068420 5.374262 2.844120 8.659116 7.384554 4.326466 5.300449 6.693530 2.450508 9.734525 2.449341 9.032038 1.414258 10.974032 1.414673 10.354969 0.000000 7.463008 5.468704 5.374249 7.068483 8.659145 2.844142 4.326462 7.384571 6.693539 5.300490 9.734460 2.450516 9.032126 2.449339 10.973980 1.414261 10.355041 1.414672 11.258966 0.000000 3.039855 7.108896 4.664213 4.290371 2.182433 7.061192 5.750385 2.735567 3.028840 5.556653 1.094097 8.270714 3.443224 7.340247 2.174768 9.511742 3.920293 8.716559 3.440757 9.715004 0.000000 7.109019 3.040350 4.290334 4.664352 7.061323 2.182447 2.735604 5.750459 5.556697 3.029001 8.270800 1.094098 7.340439 3.443224 9.511863 2.174752 8.716772 3.920290 9.715170 3.440754 8.353759 0.000000 5.008409 4.083225 5.197512 2.925623 2.179440 5.881556 4.716535 2.732466 3.912017 3.750081 3.442477 6.731217 1.095209 6.508272 3.919669 7.955183 2.177164 7.764722 3.442325 8.416486 4.347301 6.629644 0.000000 4.083413 5.008284 2.925703 5.197494 5.881482 2.179440 2.732442 4.716500 3.750092 3.911948 6.731054 3.442468 6.508207 1.095211 7.955005 3.919654 7.764611 2.177156 8.416322 3.442321 6.629412 4.347310 6.210888 0.000000 5.024780 8.672595 7.051950 6.065717 3.448030 9.196635 7.890139 4.692187 5.296263 7.468990 2.171774 10.388853 3.919874 9.449819 1.095448 11.632214 3.439799 10.802586 2.180082 11.824727 2.498500 10.436148 5.014998 8.703000 0.000000 8.672708 5.025128 6.065659 7.052028 9.196699 3.448028 4.692174 7.890159 7.468986 5.296337 10.388847 2.171763 9.449955 3.919858 11.632241 1.095449 10.802735 3.439795 11.824813 2.180088 10.436044 2.498459 8.703196 5.014984 12.547084 0.000000 6.408579 6.434020 7.417736 5.196542 3.448105 8.326772 7.174153 4.693101 5.847724 6.246500 3.921643 9.212845 2.171723 8.818927 3.439811 10.399705 1.095310 10.049600 2.180605 10.783552 5.015582 9.118459 2.502453 8.387477 4.347713 11.149554 0.000000 6.434165 6.408580 5.196531 7.417737 8.326719 3.448108 4.693068 7.174120 6.246474 5.847695 9.212673 3.921638 8.818924 2.171712 10.399526 3.439810 10.049554 1.095309 10.783422 2.180612 9.118184 5.015578 8.387565 2.502427 11.149334 4.347723 10.558474 0.000000 6.422582 8.415787 8.157250 6.421940 3.939650 9.722485 8.464287 5.421984 6.378475 7.748134 3.442847 10.789398 3.442028 10.071952 2.181155 12.017365 2.181763 11.376435 1.095530 12.289452 4.345000 10.763443 4.347598 9.439992 2.513696 12.861802 2.514804 11.776515 0.000000 8.415943 6.422766 6.421924 8.157315 9.722516 3.939672 5.421980 8.464305 7.748140 6.378517 10.789327 3.442853 10.072048 3.442030 12.017308 2.181159 11.376515 2.181769 12.289453 1.095529 10.763265 4.344990 9.440169 4.347597 12.861706 2.513706 11.776657 2.514826 13.308481 0.000000 C16H10Br2S2 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 0 416.10919999999976 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,8,7,9,10,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s6;s4s5;s1s3s8;s2s4s7;s5;s6;s5;s6;s11;s12;s13;s14;s15s17;s16s18;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2801309 0.1321219 0.0980386 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= 10731 NPrTT= 52421 LenC2= 9189 LenP2D= 28608. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 238 RedAO= T EigKep= 1.07D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 225 225 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1437.24574159221 -1437.27850982336 -0.032768231150 -1437.47902546219 -0.200515638833 -1437.48219029433 -0.003164832138 -1437.52230217565 -0.040111881314 -1437.52327323666 -0.000971061011 -1437.52336357284 -0.000090336182 -1437.52337970950 -0.000016136656 -1437.52338063751 -0.000000928019 -1437.52338096664 -0.000000329127 -1437.52338097275 -0.000000006112 -1437.52338097496 -0.000000002209 -1437.52338097501 -0.000000000052 -1437.52338097499 0.000000000026 -1437.52338097503 -0.000000000044 -1437.52338098 15 1.414312642595e+03 -6.478173317215e+03 2.072190062836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477083. IVT= 191782 IEndB= 191782 NGot= 939524096 MDV= 534872854 LenX= 534872854 LenY= 534815769 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523554 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294583. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 1.32D-14 1.08D-09 XBig12= 7.99D+02 1.30D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.32D-14 1.08D-09 XBig12= 2.43D+02 2.36D+00. 90 vectors produced by pass 2 Test12= 1.32D-14 1.08D-09 XBig12= 2.65D+00 2.29D-01. 90 vectors produced by pass 3 Test12= 1.32D-14 1.08D-09 XBig12= 2.32D-03 4.48D-03. 79 vectors produced by pass 4 Test12= 1.32D-14 1.08D-09 XBig12= 7.57D-07 7.76D-05. 20 vectors produced by pass 5 Test12= 1.32D-14 1.08D-09 XBig12= 8.81D-11 7.68D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.08D-09 XBig12= 8.19D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 463 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.280 -9.358 257.582 0.003 0.003 138.338 639.032 0.598 591.461 0.006 0.004 269.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2446.800S 2018-01-11T09:20:01.000+01:00 -88.12710 -88.12710 -9.99405 -9.99404 -9.96998 -9.96997 -9.93900 -9.93900 -9.92025 -9.92025 -9.91915 -9.91914 -9.91912 -9.91912 -9.91776 -9.91776 -9.91752 -9.91752 -7.72764 -7.72760 -5.75107 -5.75105 -5.74602 -5.74602 -5.73663 -5.73662 -0.82878 -0.80030 -0.78641 -0.78173 -0.74923 -0.74122 -0.70029 -0.69507 -0.68702 -0.68630 -0.66869 -0.62130 -0.57628 -0.56003 -0.55781 -0.55387 -0.51848 -0.48801 -0.47513 -0.45486 -0.44085 -0.43625 -0.41894 -0.41816 -0.41182 -0.40336 -0.39574 -0.38584 -0.38488 -0.36601 -0.35663 -0.34629 -0.33755 -0.33203 -0.32065 -0.32007 -0.31654 -0.31615 -0.30953 -0.30103 -0.27196 -0.27130 -0.26864 -0.25681 -0.24447 -0.23769 -0.23548 -0.23544 -0.22246 -0.19818 -0.10120 -0.08747 -0.06375 -0.06291 -0.05007 -0.05006 -0.04502 -0.03004 -0.00663 -0.00443 0.03295 0.03464 0.03939 0.04671 0.05327 0.05611 0.05640 0.07841 0.09411 0.09924 0.10192 0.11746 0.12390 0.13141 0.13326 0.13442 0.14295 0.14808 0.16785 0.17901 0.18581 0.20037 0.20481 0.21317 0.22271 0.22311 0.22745 0.24177 0.26126 0.26462 0.26872 0.27761 0.27954 0.28049 0.29164 0.30940 0.31867 0.32379 0.32818 0.33363 0.34338 0.34417 0.34475 0.34853 0.35168 0.36022 0.36130 0.36566 0.36990 0.37277 0.38432 0.38509 0.38865 0.39360 0.39625 0.39916 0.39986 0.40358 0.40748 0.41175 0.41733 0.42279 0.43346 0.44188 0.44756 0.44825 0.45369 0.46125 0.46554 0.47985 0.48318 0.49223 0.50190 0.50684 0.51673 0.52831 0.54911 0.55994 0.56495 0.57801 0.58026 0.59696 0.61311 0.61524 0.61546 0.63590 0.64257 0.64791 0.65294 0.67590 0.68116 0.70378 0.71811 0.72144 0.73239 0.77443 0.80438 0.82927 0.85319 0.88071 0.90111 0.91466 0.92212 0.92727 0.94768 0.96246 0.96361 0.97533 1.03283 1.04925 1.05543 1.08424 1.09641 1.10522 1.15249 1.16079 1.16492 1.17506 1.23979 1.24085 1.31079 1.31176 1.47689 1.47792 5.10477 5.12207 5.12631 5.13864 5.17427 5.26088 7.20698 7.53163 7.62160 7.73361 22.25383 22.29380 22.43895 22.46340 22.54194 22.54428 22.56566 22.56904 22.63334 22.63417 22.66748 22.66786 22.69124 22.69655 22.76197 22.76725 191.62277 191.84332 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 Br Br S S 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 0.077960 0.077952 0.328116 0.328128 0.399330 0.399304 0.003356 0.003325 -0.634934 -0.634922 -0.372280 -0.372269 -0.341724 -0.341718 -0.218570 -0.218553 -0.226486 -0.226482 -0.232364 -0.232369 0.264607 0.264597 0.255475 0.255472 0.232101 0.232100 0.231967 0.231968 0.233454 0.233457 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 Br Br S S C C C C C C C C C C C C C C C C 0.077960 0.077952 0.328116 0.328128 0.399330 0.399304 0.003356 0.003325 -0.634934 -0.634922 -0.107673 -0.107671 -0.086248 -0.086246 0.013531 0.013547 0.005481 0.005486 0.001090 0.001088 0.00000 8.71833767e-05 -5.17600197e-05 -4.95838153e-01 3.75280191e+02 -9.35776368e+00 2.57581960e+02 2.75342664e-03 3.24015253e-03 1.38338372e+02 -6.9609 -2.1176 -0.0020 -0.0003 0.0004 2.2092 23.2615 32.0782 38.8817 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1869 32.0510 38.8164 48.5564 52.6057 73.8123 74.7487 147.3836 166.1475 172.8652 180.6811 196.1488 214.8415 230.3803 303.0559 305.8452 334.8837 343.3596 348.3098 403.0887 403.5261 419.1616 477.9433 486.8676 576.2174 579.6976 586.3808 607.3367 616.3820 625.1967 679.2285 681.6840 699.8987 701.0140 753.3618 761.8910 788.7954 788.8695 852.7817 853.0211 868.6670 895.2783 933.5474 935.1830 981.1508 981.2282 987.8785 987.9879 999.7220 999.7379 1028.0315 1028.2606 1084.9795 1085.5987 1174.9618 1174.9752 1191.6066 1192.3048 1206.5129 1214.4900 1316.8652 1316.9403 1375.1437 1375.4801 1431.3178 1431.3404 1471.8482 1473.5805 1566.9151 1576.3176 1582.1600 1587.3878 1605.5853 1605.6284 3130.5134 3130.5359 3139.6465 3139.6664 3151.5082 3151.5674 3162.1350 3162.1528 3172.4627 3172.5605 7.0350 6.0014 7.1260 4.6636 8.8186 7.3599 7.1576 7.2815 12.2361 8.9373 6.0140 9.5202 12.6112 7.7544 12.0689 9.9553 14.0295 8.0387 9.4124 2.9150 2.8454 12.1172 4.7559 4.0772 8.1333 5.9048 8.6363 7.3383 6.4084 6.9531 8.2878 9.7635 1.8165 1.7908 2.8483 2.8083 3.7305 3.1989 1.2500 1.2447 6.2327 5.1577 1.4524 1.5529 1.3863 1.3894 6.0710 6.0921 1.3212 1.3210 2.1799 2.1725 1.6090 1.6097 1.0532 1.0532 1.1445 1.1226 3.7921 4.0548 1.3571 1.3574 6.6244 6.7228 2.2863 2.2888 2.2004 2.2058 9.5250 6.7797 6.2645 8.7797 6.0598 6.0721 1.0850 1.0850 1.0883 1.0883 1.0932 1.0932 1.0965 1.0965 1.1009 1.1010 0.0022 0.0036 0.0063 0.0065 0.0144 0.0236 0.0236 0.0932 0.1990 0.1574 0.1157 0.2158 0.3430 0.2425 0.6531 0.5487 0.9270 0.5584 0.6728 0.2791 0.2730 1.2543 0.6401 0.5694 1.5911 1.1691 1.7496 1.5948 1.4345 1.6013 2.2528 2.6731 0.5243 0.5185 0.9525 0.9605 1.3675 1.1729 0.5356 0.5336 2.7710 2.4357 0.7458 0.8002 0.7863 0.7881 3.4907 3.5037 0.7780 0.7779 1.3574 1.3533 1.1159 1.1177 0.8567 0.8567 0.9575 0.9403 3.2523 3.5238 1.3866 1.3871 7.3806 7.4939 2.7596 2.7628 2.8085 2.8221 13.7786 9.9254 9.2393 13.0345 9.2039 9.2232 6.2647 6.2648 6.3204 6.3206 6.3971 6.3972 6.4596 6.4599 6.5284 6.5290 0.4141 0.0031 0.3057 0.0791 0.0779 0.7555 0.1363 0.3481 1.6793 0.3954 1.3658 0.0428 0.0173 1.9703 0.0127 3.1475 6.3770 4.0641 0.5381 0.5339 0.2883 12.6766 2.0631 10.7516 2.1292 6.3599 0.4900 21.3672 2.6093 16.5933 9.0019 103.4879 46.3731 78.6997 39.2508 12.8897 50.6651 36.0726 0.1356 0.0011 2.2217 22.0908 3.9750 4.4793 0.0201 1.1661 2.4473 0.0506 0.0675 0.1001 15.0168 1.1301 5.0356 10.3783 0.0035 0.0881 14.5948 0.0006 13.8424 0.6900 2.2529 0.1575 0.3155 0.2014 20.0866 3.5999 19.7127 3.1663 2.5649 3.3902 2.2438 0.7185 0.3096 0.2204 1.4309 0.0220 2.1933 6.2847 42.5417 0.2335 17.6088 26.1517 36.4594 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