Gaussian 09 GINC-KIMIK2019 CBGUSER 000250946 EM64L-G09RevD.01 9-Feb-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 338.9544999999998 0 1 AuxInfo=1/0/N:13,14,10,11,18,15,8,12,16,9,17,1,2,3,7,4,6,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,15.1,17.2,18.2/rA:23BrClClNN2N2N1C3C3C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;;;s4;s4s5;s8;s8;s9;s10;s11;s1s13s14;s2s6s12;s3s5s6;s7s12;s4;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24443.inp" -scrdir="/scratch/" chk=000250946.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 000250946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 34.9688527 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 8 9 19 9 17 16 17 18 10 11 12 13 20 14 21 16 18 15 22 15 23 1.9063 1.7056 1.706 1.4419 1.3783 1.028 1.3855 1.3561 1.3542 1.3754 1.1574 1.4111 1.4026 1.4412 1.3941 1.0898 1.398 1.0942 1.4129 1.4159 1.3991 1.0926 1.3961 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 16 4 4 10 4 4 5 8 8 13 8 8 14 9 9 16 10 10 15 11 11 15 1 1 13 2 2 6 3 3 5 4 4 4 5 6 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 9 19 19 17 17 10 11 11 5 12 12 13 20 20 14 21 21 16 18 18 15 22 22 15 23 23 13 14 14 6 12 12 5 6 6 126.9969 115.3172 117.5039 117.633 116.0503 116.2068 123.0406 120.705 119.6517 120.3958 119.9526 119.5533 121.0264 119.4186 119.3567 121.2423 119.3986 116.9021 122.2342 120.8635 119.4202 119.8515 120.7279 119.6991 119.5072 120.7937 119.2616 119.4739 121.2645 117.3538 119.3446 123.3015 117.0837 116.7568 126.1594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 7 7 18 18 12 12 10 10 -1 -2 179.3552 estimate D2E/DX2|estimate D2E/DX2 179.9722 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 9 9 19 19 8 8 19 19 17 17 9 9 17 17 16 16 4 4 11 11 4 4 10 10 4 4 5 5 8 8 20 20 8 8 21 21 9 9 18 18 10 10 22 22 11 11 23 23 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 9 9 17 17 16 16 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 10 11 10 11 5 12 5 12 4 12 3 6 2 12 3 5 13 20 13 20 14 21 14 21 16 18 16 18 15 22 15 22 15 23 15 23 2 6 2 6 1 14 1 14 1 13 1 13 150.1773 -32.3191 -24.7602 152.7434 2.2392 -177.7006 177.0795 -2.8603 -179.5465 0.3936 179.8448 -0.3023 -179.8765 0.1698 179.8726 0.0192 177.6965 -2.7849 0.1303 179.6489 -177.7778 2.7971 -0.3828 -179.8079 179.7152 -0.1832 -0.2244 179.8772 0.1055 179.9033 -179.4209 0.3769 0.3974 -179.6693 179.8332 -0.2334 179.9797 -0.0675 -0.1205 179.8323 179.9368 -0.0885 0.1408 -179.8845 179.8089 -0.1658 -0.1236 179.9017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 7875 NPrTT= 39436 LenC2= 6828 LenP2D= 22140. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 7.15D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00458 0.01370 0.01626 0.01736 0.01769 0.01857 0.01859 0.02006 0.02027 0.02056 0.02083 0.02102 0.02112 0.02124 0.02129 0.02138 0.02140 0.02158 0.04199 0.06927 0.09384 0.15747 0.15790 0.15999 0.16004 0.16016 0.17564 0.18488 0.21984 0.22444 0.23419 0.24301 0.24834 0.24997 0.25004 0.25019 0.25062 0.25264 0.25486 0.26752 0.34165 0.34466 0.34520 0.34834 0.35231 0.37602 0.38396 0.40540 0.41404 0.42462 0.43068 0.43249 0.44214 0.45500 0.45846 0.46077 0.46630 0.48146 0.49153 0.52282 0.53395 0.58955 1.11516 RFO step: Lambda=-2.34408733D-07. 1 2 3 0.00198130 0.00000174 0.00000000 0.00000147 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.70193 3.40582 3.40458 2.69813 2.58923 1.93938 2.59291 2.53627 2.54486 2.55844 2.26503 2.68580 2.68178 2.75419 2.66010 2.07352 2.66680 2.05973 2.67230 2.69228 2.66649 2.06576 2.66341 2.06668 2.28849 1.99461 2.00008 2.03976 2.01020 2.02444 2.17006 2.08869 2.10634 2.08097 2.09588 2.10599 2.10037 2.07682 2.08718 2.09275 2.10326 2.02134 2.09568 2.16616 2.07826 2.09739 2.10754 2.09572 2.08572 2.10174 2.08347 2.08918 2.11053 2.04211 2.08010 2.16097 2.02329 2.02168 2.23822 3.06659 3.14191 -3.13634 0.00450 0.00107 -3.14128 -0.00474 3.13710 3.14105 -0.00029 -3.14117 0.00017 -3.14017 -0.00141 -3.14117 0.00040 3.13990 0.00114 3.13961 -0.00125 -0.00127 3.14105 -3.13957 0.00118 0.00125 -3.14119 -3.14074 -0.00040 0.00110 3.14145 0.00019 -3.14087 3.14106 0.00001 -0.00017 3.14141 -3.14091 0.00067 3.14015 -0.00142 -0.00014 3.14148 -3.13985 0.00091 0.00120 -3.14122 3.13983 -0.00093 -0.00174 3.14068 0.00000 0.00002 0.00006 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00004 -0.00013 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00005 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00004 -0.00001 -0.00009 0.00007 0.00004 0.00001 0.00009 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00012 -0.00018 0.00013 -0.00010 -0.00001 0.00003 -0.00003 -0.00007 0.00001 -0.00025 0.00001 -0.00003 -0.00007 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00003 0.00003 0.00003 0.00003 -0.00007 0.00005 -0.00003 -0.00010 -0.00009 0.00003 0.00006 0.00003 -0.00001 -0.00002 -0.00006 0.00005 0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00006 0.00006 0.00006 -0.00006 -0.00001 0.00004 -0.00004 0.00000 0.00004 0.00003 -0.00007 -0.00002 -0.00004 0.00007 -0.00003 -0.00006 0.00009 0.00001 0.00008 -0.00006 -0.00011 0.00020 0.00015 0.00082 0.00023 0.00056 -0.00003 -0.00060 0.00000 -0.00066 0.00027 0.00028 0.00000 0.00066 -0.00027 -0.00015 0.00010 -0.00009 0.00015 -0.00003 -0.00005 -0.00009 -0.00011 0.00037 0.00061 -0.00021 0.00002 0.00022 0.00003 -0.00002 -0.00021 0.00014 0.00018 0.00016 0.00019 -0.00007 0.00022 -0.00032 -0.00003 -0.00018 -0.00017 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00033 0.00029 0.00050 -0.00022 0.00019 0.00004 -0.00006 0.00010 0.00006 -0.00005 0.00036 -0.00006 0.00004 0.00020 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00011 -0.00017 -0.00008 -0.00012 -0.00008 -0.00021 0.00032 -0.00011 0.00006 0.00018 0.00024 -0.00011 -0.00013 0.00000 -0.00002 0.00002 0.00013 -0.00014 0.00001 0.00008 0.00005 -0.00013 -0.00003 0.00017 -0.00014 -0.00016 0.00013 0.00003 -0.00013 0.00012 0.00000 -0.00010 -0.00011 0.00021 0.00000 0.00008 -0.00008 -0.00001 0.00016 -0.00015 0.00038 -0.00055 -0.00162 -0.00185 -0.00206 -0.00229 -0.00122 -0.00114 -0.00078 -0.00070 -0.00026 -0.00035 -0.00167 0.00171 0.00060 0.00028 0.00170 -0.00168 -0.00006 -0.00053 0.00016 -0.00031 0.00029 0.00046 0.00005 0.00023 -0.00086 -0.00064 -0.00078 -0.00056 -0.00033 -0.00012 0.00013 0.00034 -0.00009 -0.00037 -0.00026 -0.00054 0.00049 0.00082 0.00026 0.00059 0.00039 0.00030 0.00018 0.00009 -0.00019 -0.00009 0.00010 0.00019 0.00016 0.00016 0.00032 -0.00008 0.00009 0.00003 -0.00003 0.00007 0.00000 -0.00005 0.00011 -0.00005 0.00001 0.00012 0.00001 -0.00002 -0.00003 0.00002 -0.00001 -0.00011 -0.00013 -0.00006 -0.00009 -0.00006 -0.00019 0.00025 -0.00007 0.00003 0.00008 0.00016 -0.00009 -0.00007 0.00004 -0.00003 0.00000 0.00007 -0.00009 0.00002 0.00005 0.00004 -0.00009 -0.00002 0.00011 -0.00009 -0.00010 0.00007 0.00003 -0.00009 0.00008 0.00000 -0.00006 -0.00008 0.00014 -0.00002 0.00004 -0.00002 -0.00004 0.00010 -0.00006 0.00039 -0.00047 -0.00167 -0.00196 -0.00186 -0.00214 -0.00040 -0.00091 -0.00022 -0.00073 -0.00086 -0.00035 -0.00233 0.00198 0.00089 0.00028 0.00236 -0.00195 -0.00020 -0.00043 0.00007 -0.00016 0.00026 0.00042 -0.00004 0.00012 -0.00049 -0.00003 -0.00099 -0.00054 -0.00011 -0.00009 0.00011 0.00013 0.00006 -0.00019 -0.00011 -0.00036 0.00042 0.00104 -0.00005 0.00056 0.00021 0.00013 0.00019 0.00011 -0.00019 -0.00010 0.00006 0.00015 3.70209 3.40599 3.40490 2.69805 2.58933 1.93941 2.59288 2.53634 2.54486 2.55839 2.26514 2.68575 2.68179 2.75431 2.66011 2.07350 2.66676 2.05975 2.67230 2.69217 2.66637 2.06571 2.66332 2.06663 2.28830 1.99487 2.00001 2.03979 2.01028 2.02460 2.16997 2.08862 2.10638 2.08093 2.09587 2.10606 2.10028 2.07685 2.08723 2.09279 2.10317 2.02132 2.09579 2.16607 2.07816 2.09746 2.10756 2.09564 2.08580 2.10174 2.08341 2.08910 2.11067 2.04209 2.08014 2.16095 2.02325 2.02178 2.23816 3.06698 3.14144 -3.13801 0.00254 -0.00079 3.13976 -0.00515 3.13619 3.14083 -0.00102 3.14115 -0.00018 3.14069 0.00057 -3.14029 0.00068 -3.14092 -0.00080 3.13941 -0.00168 -0.00120 3.14090 -3.13932 0.00160 0.00121 -3.14107 -3.14123 -0.00043 0.00011 3.14091 0.00008 -3.14095 3.14118 0.00014 -0.00011 3.14122 -3.14102 0.00031 3.14057 -0.00038 -0.00019 -3.14115 -3.13964 0.00104 0.00139 -3.14111 3.13965 -0.00103 -0.00168 3.14083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000027 0.009063 0.001981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.235753e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 8 9 19 9 17 16 17 18 10 11 12 13 20 14 21 16 18 15 22 15 23 1.959 1.8023 1.8016 1.4278 1.3702 1.0263 1.3721 1.3421 1.3467 1.3539 1.1986 1.4213 1.4191 1.4575 1.4077 1.0973 1.4112 1.09 1.4141 1.4247 1.411 1.0932 1.4094 1.0936 -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 = -0.0001|-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 = -0.0001|-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 8 8 9 9 16 4 4 10 4 4 5 8 8 13 8 8 14 9 9 16 10 10 15 11 11 15 1 1 13 2 2 6 3 3 5 4 4 4 5 6 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 9 19 19 17 17 10 11 11 5 12 12 13 20 20 14 21 21 16 18 18 15 22 22 15 23 23 13 14 14 6 12 12 5 6 6 131.1208 114.2829 114.596 116.8696 115.1761 115.9919 124.3351 119.6729 120.6845 119.2306 120.0849 120.6645 120.3424 118.9932 119.5864 119.9057 120.5079 115.8145 120.0735 124.1119 119.0754 120.1717 120.7529 120.0762 119.5032 120.4207 119.374 119.7014 120.9246 117.0044 119.1812 123.8144 115.9258 115.8335 128.2405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 7 18 12 10 -1 175.7026 -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 9 9 19 19 8 8 19 19 17 17 9 9 17 17 16 16 4 4 11 11 4 4 10 10 4 4 5 5 8 8 20 20 8 8 21 21 9 9 18 18 10 10 22 22 11 11 23 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 9 9 9 9 9 9 17 17 16 16 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 10 11 10 11 5 12 5 12 4 12 3 6 2 12 3 5 13 20 13 20 14 21 14 21 16 18 16 18 15 22 15 22 15 23 15 23 2 6 2 6 1 14 1 14 1 13 1 -179.699 0.2581 0.0611 180.0181 -0.2718 179.7428 179.9688 -0.0167 180.0242 0.0095 180.0815 -0.0808 -179.976 0.0228 -180.0968 0.0654 179.8866 -0.0717 -0.0726 179.9691 -179.8841 0.0675 0.0714 -179.9769 -179.9512 -0.0227 0.0633 179.9918 0.0109 -179.9583 179.9697 0.0005 -0.0095 179.9895 -179.9609 0.0381 179.9174 -0.0815 -0.0079 -180.0067 -179.9002 0.0523 0.0689 -179.9787 179.8991 -0.0532 -0.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.9544999999998 AuxInfo=1/0/N:13,14,10,11,18,15,8,12,16,9,17,1,2,3,7,4,6,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,15.1,17.2,18.2/rA:23BrClClNN2N2N1C3C3C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;;;s4;s4s5;s8;s8;s9;s10;s11;s1s13s14;s2s6s12;s3s5s6;s7s12;s4;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.099921 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21321 0.79109 0.96537 1.34097 1.36442 0.18308 0.50908 0.54094 0.00858 0.02291 0.02179 0.74385 1.22399 0.97502 1.00880 1.10366 0.89869 1.78592 1.80106 1.80128 0.22783 0.22648 0.22709 0.71884 0.91262 0.90821 0.55336 0.85377 0.91395 0.74385 1.22399 0.97492 1.00899 1.10450 0.89300 1.80460 1.78280 1.80086 0.22618 0.22802 0.22728 0.95825 0.67915 0.90109 0.92131 0.49752 0.91488 1.15909 0.83117 0.81806 0.76389 0.96026 0.99513 1.16904 0.12630 0.18705 0.46378 1.15968 0.83036 0.88041 0.73874 1.10645 0.93778 0.90269 0.19763 -0.03725 0.30732 1.15974 0.83032 0.88606 0.73085 1.05829 0.98230 0.89331 0.10309 -0.02479 0.27847 1.16037 0.82962 0.94865 0.75608 0.80524 1.08731 0.84087 0.18949 0.14428 0.20783 1.17437 0.81412 0.76435 0.31070 0.80133 0.91071 0.86899 -0.09903 -0.07443 0.02933 1.17440 0.81402 0.77539 0.27577 0.88912 0.86863 0.78712 0.03257 -0.00690 0.17490 1.17433 0.81408 0.75096 0.54671 0.91818 0.88904 0.83119 0.09916 0.21824 0.20580 1.17435 0.81403 0.75726 0.52575 0.93881 0.87507 0.81856 0.06426 0.12959 0.20552 1.17413 0.81407 0.74191 0.36109 0.90803 0.87208 0.90229 -0.17606 -0.03046 0.23115 1.17436 0.81408 0.75630 0.50163 0.93094 0.86952 0.82787 0.03214 0.07318 0.16619 1.17437 0.81404 0.75553 0.52254 0.91075 0.88976 0.82695 -0.06856 0.17603 0.16916 1.17445 0.81401 0.74744 0.66374 0.79354 0.89825 0.87155 -0.03713 0.12257 0.20510 1.17436 0.81394 0.76235 0.60185 0.86776 0.90364 0.80464 0.03707 0.09613 0.22855 1.17436 0.81426 0.77995 0.48898 0.88852 0.86262 0.80960 0.31822 0.00127 0.21842 1.17448 0.81357 0.77717 0.29238 0.81425 0.95856 0.81695 0.24926 0.14982 0.20380 0.48693 0.16385 0.51590 0.23296 0.50629 0.20210 0.51253 0.23167 0.51203 0.23213 -2.1606 -0.5717 -0.0273 2.2351 -140.0527 -134.5178 -123.7295 5.5897 1.9728 3.3273 -7.2861 -1.7511 9.0372 5.5897 1.9728 3.3273 41.7365 -31.7466 4.4981 -39.7761 -39.8495 -6.6793 16.1346 -25.6678 7.3587 -21.4660 -9190.9873 -2328.3587 -262.0210 97.6820 47.0379 294.4560 -182.3642 13.5392 -170.5346 -1958.8629 -1544.1606 -395.6676 -19.1817 26.9864 58.1815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.9544999999998 AuxInfo=1/0/N:13,14,10,11,18,15,8,12,16,9,17,1,2,3,7,4,6,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,15.1,17.2,18.2/rA:23BrClClNN2N2N1C3C3C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;;;s4;s4s5;s8;s8;s9;s10;s11;s1s13s14;s2s6s12;s3s5s6;s7s12;s4;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.334592 0.000000 8.830576 5.363424 0.000000 6.201745 5.220488 5.056411 0.000000 7.191182 4.564258 2.676109 2.383027 0.000000 9.614268 2.695531 2.684136 4.175000 2.425634 0.000000 9.358164 3.875066 7.130591 3.542266 4.865573 4.921976 0.000000 4.777230 6.595235 5.475026 1.427791 3.011165 5.231215 4.829372 0.000000 7.228835 4.110578 3.956294 1.370163 1.372111 2.804877 3.549167 2.547363 0.000000 4.238807 7.585410 6.895824 2.416031 4.407066 6.526929 5.135301 1.421263 3.747983 0.000000 4.251365 7.214500 4.890220 2.517590 2.940969 5.362946 6.058424 1.419138 3.132436 2.455796 0.000000 8.588802 2.780878 4.511653 2.439640 2.451892 2.435752 2.621465 3.825717 1.457453 4.817028 4.576697 0.000000 2.922394 8.938024 7.684638 3.723677 5.414120 7.688032 6.524968 2.458093 4.984080 1.407664 2.841815 6.158760 0.000000 2.925767 8.625301 5.949721 3.784621 4.302274 6.727179 7.271719 2.446030 4.535736 2.819506 1.411208 5.970607 2.453892 0.000000 1.958979 9.386699 7.265639 4.243179 5.358333 7.761452 7.463228 2.818254 5.288716 2.429624 2.443669 6.633279 1.411047 1.409416 0.000000 9.641726 1.802285 3.927018 3.689828 2.762392 1.346684 3.638356 4.976825 2.432877 6.105110 5.462711 1.414123 7.394746 6.872933 7.712516 0.000000 8.443100 3.940517 1.801627 3.579739 1.342139 1.353866 5.329274 4.348544 2.312716 5.733528 4.216974 2.710054 6.755861 5.525530 6.655635 2.279851 0.000000 8.966206 3.116854 5.936110 2.840713 3.745964 3.749606 1.198601 4.245403 2.496991 4.866884 5.312020 1.424694 6.272972 6.622216 7.020927 2.507832 4.134484 0.000000 6.637124 5.202934 5.937334 1.026275 3.271549 4.690619 2.770968 2.072925 2.025123 2.496243 3.385975 2.531787 3.902500 4.518678 4.714353 3.928886 4.337758 2.370666 0.000000 5.086127 7.444581 7.529640 2.622947 4.914868 6.781777 4.520100 2.190794 3.984854 1.097261 3.453207 4.769903 2.163983 3.916735 3.420665 6.149140 6.179735 4.496856 2.247626 0.000000 5.102936 6.753164 3.835776 2.777773 2.234649 4.623662 6.220035 2.178155 2.882674 3.443771 1.089961 4.322302 3.931770 2.177438 3.434178 4.955953 3.371030 5.309420 3.778806 4.355453 0.000000 3.029785 9.741038 8.767570 4.588963 6.446662 8.664507 7.008896 3.448361 5.909210 2.173311 3.934970 6.982675 1.093155 3.446077 2.182547 8.278373 7.788163 6.922789 4.579686 2.488967 5.024924 0.000000 3.030283 9.232268 5.914487 4.679881 4.737784 7.112102 8.212791 3.435591 5.233931 3.913147 2.169718 6.690884 3.444536 1.093642 2.177949 7.443048 5.823901 7.481176 5.496112 5.010371 2.503154 4.350081 0.000000 0.5477917 0.0968816 0.0823225 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= 197 198 198 198 198 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 7875 NPrTT= 39436 LenC2= 6807 LenP2D= 22007. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 6.71D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 197 197 198 198 198 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1573.35230447541 -1573.30669154002 0.045612935385 -1573.54458400753 -0.237892467507 -1573.52352720231 0.021056805225 -1573.61465413860 -0.091126936290 -1573.62568515892 -0.011031020324 -1573.62623842434 -0.000553265423 -1573.62637686151 -0.000138437164 -1573.62637858436 -0.000001722854 -1573.62637958544 -0.000001001082 -1573.62637968083 -0.000000095389 -1573.62637969606 -0.000000015224 -1573.62637969687 -0.000000000817 -1573.62637969698 -0.000000000109 -1573.62637969700 -0.000000000022 -1573.62637970 15 1.559750952718e+03 -6.393678192854e+03 1.913673629834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387135. IVT= 149627 IEndB= 149627 NGot= 939524096 MDV= 707636314 LenX= 707636314 LenY= 707593024 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.50027367e-01 -2.24934669e-01 -1.07396254e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.019391040 0.005301446 0.000379426 0.041549509 -0.015754197 -0.002871725 -0.002936088 0.039672178 0.005046476 -0.001884414 0.007583487 0.000254038 0.003474096 -0.005333975 -0.000683329 -0.007376945 0.005507630 0.001139285 0.007246004 -0.089807017 -0.011755593 0.016370819 -0.011397079 -0.003244772 -0.002161338 0.007934573 0.002356692 0.004133741 -0.001111242 0.000942797 0.006817083 0.008008659 0.007825643 -0.000229743 0.001844275 0.000220656 -0.008219695 -0.007040816 -0.005743367 -0.000782048 0.008339556 0.005222212 0.001472290 -0.001095663 -0.000891536 -0.036352263 0.024686955 0.003708754 0.007320050 -0.055184956 -0.007351975 -0.010874446 0.079724917 0.010373915 0.002428306 0.003736171 -0.000145546 0.002149209 -0.002984631 -0.002010344 -0.001065597 -0.002634531 -0.002876634 -0.000976488 0.000063923 -0.000136086 -0.000711002 -0.000059663 0.000241013 0.089807017 0.019073490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1573.64265645969 -1573.64273604282 -0.000079583126 -1573.64273547541 0.000000567402 -1573.64273632461 -0.000000849192 -1573.64273654862 -0.000000224012 -1573.64273659081 -0.000000042193 -1573.64273659238 -0.000000001567 -1573.64273659258 -0.000000000199 -1573.64273659258 0.000000000002 -1573.64273659259 -0.000000000015 -1573.64273659 10 1.559142439491e+03 -6.359323450603e+03 1.896719499128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387135. IVT= 149627 IEndB= 149627 NGot= 939524096 MDV= 707636314 LenX= 707636314 LenY= 707593024 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= 21528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.744450 -100.735826 -14.097238 -14.059980 -14.059540 -14.058249 -10.066540 -10.057286 -10.055636 -10.004044 -9.993982 -9.991664 -9.982060 -9.948047 -9.945923 -9.942383 -9.936451 -9.223278 -9.214791 -7.049398 -7.040926 -7.035662 -7.034225 -7.027329 -7.025546 -0.988714 -0.940677 -0.886051 -0.875858 -0.835531 -0.818798 -0.801350 -0.776693 -0.759494 -0.717007 -0.703465 -0.660779 -0.637473 -0.599047 -0.585194 -0.560030 -0.549884 -0.532410 -0.503643 -0.463980 -0.462526 -0.450851 -0.437539 -0.427359 -0.417151 -0.410856 -0.408867 -0.383167 -0.367093 -0.355170 -0.347499 -0.346543 -0.343890 -0.341452 -0.314502 -0.308202 -0.305478 -0.298640 -0.297365 -0.281190 -0.268668 -0.265742 -0.262675 -0.257031 -0.223362 -0.132670 -0.110859 -0.073193 -0.068275 -0.060108 -0.053998 -0.053750 -0.030138 -0.027859 0.023154 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0.43510 0.06501 -0.92305 0.02989 1.42352 0.49285 1.37221 -1.94491 1.23908 -0.01384 1.42240 -1.02517 -0.00283 -0.05982 0.00882 0.26867 -0.06695 -0.00701 0.08408 -1.28077 -0.46839 -0.78915 0.30926 -0.43190 -0.75458 0.25345 0.10004 -0.20318 0.12233 0.66848 -0.52316 -2.51201 1.14762 0.12896 0.99648 0.10346 -0.51866 -0.28590 0.30635 -0.43928 3.72508 0.28458 0.43867 -0.20076 -0.06297 -1.72133 -1.62177 0.00001 -0.00006 0.00201 0.01161 -0.00987 -0.00612 -0.73936 -0.02236 -0.03139 -0.05902 0.00243 0.00708 -0.11044 0.04118 0.12061 -0.01524 -0.01119 0.02224 0.01078 0.08099 -0.02629 0.00300 0.00531 0.04536 -0.00935 -0.00489 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21468 0.78593 0.94489 1.35540 1.35729 0.18515 0.52254 0.55056 0.00815 0.02607 0.02039 0.74387 1.22396 0.97533 1.00916 1.10356 0.90663 1.78514 1.80009 1.80154 0.22843 0.22702 0.22736 0.70195 0.89472 0.90799 0.59951 0.87052 0.93219 0.74386 1.22397 0.97520 1.00933 1.10302 0.90336 1.80437 1.78310 1.79945 0.22662 0.22863 0.22771 0.95041 0.67483 0.87935 0.94356 0.57070 0.90479 1.15908 0.83116 0.82039 0.75628 0.96853 1.01771 1.14635 0.11089 0.20873 0.42434 1.15964 0.83037 0.88006 0.73056 1.10187 0.95213 0.90982 0.17292 -0.00313 0.26984 1.15970 0.83035 0.88621 0.72025 1.07047 0.97217 0.90728 0.09340 -0.03207 0.25023 1.16048 0.82956 0.95584 0.78605 0.79469 1.04105 0.85296 0.21095 0.15659 0.21700 1.17438 0.81411 0.76414 0.31465 0.80086 0.93877 0.83544 -0.09476 -0.18008 0.16332 1.17438 0.81402 0.77527 0.26472 0.88692 0.86713 0.80057 0.04149 0.00258 0.15683 1.17434 0.81410 0.74924 0.56279 0.91367 0.91168 0.80112 0.10559 0.16963 0.24592 1.17435 0.81404 0.75524 0.54832 0.94037 0.90776 0.77685 0.04923 0.12207 0.21839 1.17416 0.81409 0.74245 0.37232 0.90229 0.87166 0.89546 -0.19812 -0.01333 0.21281 1.17439 0.81409 0.75691 0.51509 0.92698 0.90660 0.78076 0.01887 0.05466 0.19959 1.17439 0.81405 0.75574 0.53963 0.90765 0.92787 0.77711 -0.07866 0.13647 0.21208 1.17452 0.81402 0.74773 0.67102 0.77018 0.92471 0.83108 -0.01467 0.07285 0.24977 1.17444 0.81396 0.75427 0.65353 0.84149 0.88258 0.80252 0.04039 0.10137 0.21202 1.17440 0.81426 0.77154 0.52968 0.89057 0.83658 0.80491 0.31205 0.01999 0.19427 1.17454 0.81362 0.78108 0.32591 0.79738 0.93445 0.81492 0.24881 0.13475 0.20033 0.48908 0.16254 0.51343 0.24776 0.50478 0.17147 0.51146 0.23190 0.51114 0.23410 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 Br Cl Cl N N N N C C C C C C C C C C C H H H H H 0.028938 0.061047 0.047730 -0.443454 -0.004094 0.142010 -0.005183 0.469176 0.216079 -0.448065 -0.306631 0.226203 -0.147952 -0.166330 -0.241227 -0.276573 -0.348246 -0.225775 0.348380 0.238811 0.323754 0.256648 0.254752 0.00000 -8.23342994e-01 -2.87132105e-01 -1.05907178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0927 -0.7298 -0.2692 2.2326 -141.4524 -132.8350 -128.4556 4.1833 1.2081 -1.5273 -7.2048 1.4126 5.7921 4.1833 1.2081 -1.5273 34.9219 -30.7874 -18.1986 -42.8184 -43.4006 -13.6848 20.0956 -19.0487 4.6108 -23.1430 -9590.5186 -2268.8735 -356.4832 30.1239 -41.5583 182.3228 -357.7404 -22.4290 -331.8599 -1945.1893 -1663.0777 -431.1311 -102.6715 26.0827 37.1287 0 -1573.6427366 4.99E-9 4.927E-5 -5.3565579,1.0502704,4.3062875,3.1102072,0.8981924,-1.1355294 C01 [X(C11H5Br1Cl2N4)] -0.823343 -0.2871321 -0.1059072 @ -0.000004869 -0.000001840 0.000002748 0.000017871 -0.000005077 0.000011207 -0.000014124 0.000075901 -0.000033522 -0.000020642 -0.000029701 0.000007011 -0.000004842 0.000006530 -0.000057623 -0.000022600 0.000001347 -0.000063192 0.000019881 0.000128382 0.000039175 0.000012599 -0.000003308 -0.000001809 -0.000041119 0.000089689 -0.000095591 -0.000009298 0.000018251 -0.000007660 -0.000034549 -0.000019698 0.000018489 0.000025153 -0.000092518 0.000050590 -0.000030102 0.000010339 0.000018251 -0.000017890 0.000003673 -0.000009586 0.000072713 -0.000024637 -0.000009626 -0.000036899 0.000065120 -0.000056092 0.000073000 -0.000150337 0.000216023 -0.000020329 -0.000074424 -0.000027582 0.000023322 -0.000007604 0.000004507 0.000003182 0.000009689 -0.000000620 -0.000000459 0.000005640 -0.000002654 0.000010486 0.000009065 -0.000005274 -0.000000488 -0.000014483 0.000002830 338.9544999999998 AuxInfo=1/0/N:13,14,10,11,18,15,8,12,16,9,17,1,2,3,7,4,6,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,15.1,17.2,18.2/rA:23BrClClNN2N2N1C3C3C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;;;s4;s4s5;s8;s8;s9;s10;s11;s1s13s14;s2s6s12;s3s5s6;s7s12;s4;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000250946 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H5BrCl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.9544999999998 0 1 AuxInfo=1/0/N:13,14,10,11,18,15,8,12,16,9,17,1,2,3,7,4,6,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,15.1,17.2,18.2/rA:23BrClClNN2N2N1C3C3C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;;;s4;s4s5;s8;s8;s9;s10;s11;s1s13s14;s2s6s12;s3s5s6;s7s12;s4;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25091.inp" -scrdir="/scratch/" chk=000250946-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 000250946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 34.9688527 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000253 0.000060 0.020519 0.005195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.295649e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.8188337871 207 471 207 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 338.9544999999998 AuxInfo=1/0/N:13,14,10,11,18,15,8,12,16,9,17,1,2,3,7,4,6,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,15.1,17.2,18.2/rA:23BrClClNN2N2N1C3C3C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;;;s4;s4s5;s8;s8;s9;s10;s11;s1s13s14;s2s6s12;s3s5s6;s7s12;s4;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.334592 0.000000 8.830576 5.363425 0.000000 6.201745 5.220488 5.056410 0.000000 7.191181 4.564258 2.676108 2.383026 0.000000 9.614267 2.695531 2.684136 4.174999 2.425634 0.000000 9.358164 3.875066 7.130591 3.542266 4.865573 4.921976 0.000000 4.777230 6.595234 5.475026 1.427791 3.011165 5.231214 4.829371 0.000000 7.228835 4.110578 3.956294 1.370163 1.372111 2.804876 3.549167 2.547363 0.000000 4.238806 7.585410 6.895825 2.416032 4.407066 6.526928 5.135301 1.421264 3.747984 0.000000 4.251364 7.214500 4.890220 2.517590 2.940969 5.362946 6.058424 1.419138 3.132436 2.455796 0.000000 8.588801 2.780878 4.511653 2.439639 2.451892 2.435752 2.621465 3.825716 1.457453 4.817028 4.576697 0.000000 2.922393 8.938023 7.684637 3.723677 5.414119 7.688031 6.524967 2.458093 4.984080 1.407663 2.841814 6.158760 0.000000 2.925766 8.625301 5.949720 3.784621 4.302274 6.727178 7.271718 2.446031 4.535736 2.819506 1.411207 5.970606 2.453891 0.000000 1.958978 9.386699 7.265639 4.243180 5.358333 7.761451 7.463228 2.818254 5.288717 2.429624 2.443669 6.633279 1.411047 1.409416 0.000000 9.641725 1.802285 3.927018 3.689827 2.762392 1.346683 3.638356 4.976824 2.432877 6.105110 5.462711 1.414123 7.394745 6.872932 7.712516 0.000000 8.443100 3.940517 1.801628 3.579738 1.342139 1.353866 5.329274 4.348544 2.312715 5.733529 4.216974 2.710053 6.755860 5.525530 6.655635 2.279851 0.000000 8.966205 3.116854 5.936110 2.840712 3.745964 3.749605 1.198601 4.245402 2.496990 4.866884 5.312019 1.424694 6.272971 6.622216 7.020926 2.507832 4.134484 0.000000 6.637123 5.202933 5.937334 1.026275 3.271549 4.690619 2.770967 2.072925 2.025124 2.496243 3.385975 2.531787 3.902499 4.518677 4.714353 3.928886 4.337758 2.370665 0.000000 5.086126 7.444581 7.529639 2.622948 4.914868 6.781776 4.520100 2.190794 3.984854 1.097261 3.453207 4.769902 2.163983 3.916735 3.420665 6.149140 6.179735 4.496855 2.247626 0.000000 5.102936 6.753163 3.835776 2.777773 2.234648 4.623661 6.220034 2.178155 2.882674 3.443771 1.089961 4.322301 3.931770 2.177439 3.434178 4.955953 3.371030 5.309419 3.778806 4.355452 0.000000 3.029784 9.741038 8.767569 4.588963 6.446661 8.664507 7.008896 3.448361 5.909211 2.173311 3.934969 6.982674 1.093155 3.446077 2.182547 8.278373 7.788163 6.922788 4.579686 2.488967 5.024924 0.000000 3.030283 9.232268 5.914487 4.679882 4.737784 7.112102 8.212791 3.435592 5.233931 3.913147 2.169718 6.690884 3.444536 1.093642 2.177949 7.443048 5.823901 7.481176 5.496112 5.010371 2.503154 4.350081 0.000000 C11H5BrCl2N4 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 0 338.9544999999998 AuxInfo=1/0/N:13,14,10,11,18,15,8,12,16,9,17,1,2,3,7,4,6,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,15.1,17.2,18.2/rA:23BrClClNN2N2N1C3C3C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;;;s4;s4s5;s8;s8;s9;s10;s11;s1s13s14;s2s6s12;s3s5s6;s7s12;s4;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5477917 0.0968816 0.0823225 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= 7875 NPrTT= 39436 LenC2= 6807 LenP2D= 22007. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 6.71D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 197 197 198 198 198 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1573.38751023321 -1573.30636491172 0.081145321485 -1573.55180366983 -0.245438758107 -1573.47943223983 0.072371430000 -1573.63382873564 -0.154396495810 -1573.64194554475 -0.008116809106 -1573.64249408207 -0.000548537323 -1573.64274639928 -0.000252317213 -1573.64275028129 -0.000003882004 -1573.64275252425 -0.000002242958 -1573.64275273012 -0.000000205876 -1573.64275274768 -0.000000017559 -1573.64275274885 -0.000000001172 -1573.64275274900 -0.000000000145 -1573.64275274906 -0.000000000063 -1573.64275274906 -0.000000000003 -1573.64275275 16 1.559142437431e+03 -6.359323544562e+03 1.896719520595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=236387467. IVT= 149959 IEndB= 149959 NGot= 939524096 MDV= 707635982 LenX= 707635982 LenY= 707592692 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523655 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=236244829. 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 1.33D-14 1.39D-09 XBig12= 8.65D+02 2.15D+01. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.33D-14 1.39D-09 XBig12= 2.63D+02 3.39D+00. 69 vectors produced by pass 2 Test12= 1.33D-14 1.39D-09 XBig12= 3.75D+00 2.73D-01. 69 vectors produced by pass 3 Test12= 1.33D-14 1.39D-09 XBig12= 7.34D-03 1.08D-02. 66 vectors produced by pass 4 Test12= 1.33D-14 1.39D-09 XBig12= 3.42D-06 2.12D-04. 23 vectors produced by pass 5 Test12= 1.33D-14 1.39D-09 XBig12= 6.26D-10 3.94D-06. 2 vectors produced by pass 6 Test12= 1.33D-14 1.39D-09 XBig12= 1.44D-13 4.74D-08. 1 vectors produced by pass 7 Test12= 1.33D-14 1.39D-09 XBig12= 2.78D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 370 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.423 -9.069 219.980 0.048 0.011 62.808 584.140 -6.596 509.001 0.164 0.029 91.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1479.500S Fri Feb 9 23:42:13 2018 -100.74445 -100.73582 -14.09723 -14.05998 -14.05956 -14.05825 -10.06654 -10.05729 -10.05564 -10.00404 -9.99398 -9.99166 -9.98206 -9.94805 -9.94593 -9.94239 -9.93646 -9.22328 -9.21478 -7.04940 -7.04092 -7.03566 -7.03423 -7.02732 -7.02554 -0.98872 -0.94068 -0.88605 -0.87586 -0.83553 -0.81880 -0.80135 -0.77669 -0.75949 -0.71701 -0.70347 -0.66078 -0.63747 -0.59905 -0.58520 -0.56003 -0.54988 -0.53241 -0.50364 -0.46398 -0.46253 -0.45085 -0.43754 -0.42736 -0.41715 -0.41086 -0.40887 -0.38317 -0.36710 -0.35517 -0.34750 -0.34654 -0.34389 -0.34145 -0.31450 -0.30820 -0.30548 -0.29863 -0.29736 -0.28119 -0.26868 -0.26574 -0.26268 -0.25703 -0.22336 -0.13267 -0.11086 -0.07319 -0.06827 -0.06011 -0.05400 -0.05375 -0.03014 -0.02786 0.02316 0.03610 0.04260 0.04974 0.06268 0.07008 0.07704 0.09203 0.11191 0.13246 0.13463 0.14233 0.15819 0.16015 0.18116 0.19559 0.19569 0.19897 0.21692 0.23305 0.23837 0.25308 0.25389 0.26291 0.26453 0.27658 0.29376 0.29390 0.30492 0.30849 0.31268 0.31929 0.32177 0.32995 0.33584 0.34328 0.34756 0.34856 0.35782 0.36595 0.37190 0.38302 0.38533 0.39147 0.39502 0.39510 0.40414 0.42450 0.44370 0.45005 0.45746 0.46490 0.47488 0.48118 0.50709 0.51791 0.52831 0.53096 0.54417 0.55707 0.57429 0.58585 0.58866 0.60839 0.61801 0.63022 0.64349 0.65634 0.67845 0.68290 0.69985 0.70408 0.71250 0.72309 0.72503 0.75674 0.77597 0.80766 0.82559 0.85134 0.87696 0.88378 0.90369 0.92262 0.93302 0.95759 1.00015 1.00575 1.02154 1.04218 1.07270 1.09360 1.11447 1.16282 1.17490 1.26213 1.31315 1.33950 1.34767 1.39340 1.43118 1.49160 5.83878 5.84965 5.86577 5.87083 5.87581 5.89051 7.49105 8.76039 8.85408 22.23853 22.30004 22.38838 22.49791 22.52295 22.53687 22.58234 22.59329 22.64728 22.66176 22.74088 31.44630 31.45529 31.46776 31.50234 217.65808 217.76813 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 Br Cl Cl N N N N C C C C C C C C C C C H H H H H 0.028922 0.061115 0.047684 -0.443366 -0.004116 0.141997 -0.005186 0.469110 0.215907 -0.448056 -0.306627 0.226219 -0.147967 -0.166337 -0.241191 -0.276631 -0.348073 -0.225767 0.348369 0.238810 0.323767 0.256656 0.254762 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 Br Cl Cl N N N N C C C C C C C C C C C 0.028922 0.061115 0.047684 -0.094997 -0.004116 0.141997 -0.005186 0.469110 0.215907 -0.209246 0.017139 0.226219 0.108690 0.088424 -0.241191 -0.276631 -0.348073 -0.225767 0.00000 -8.15154946e-01 -3.26881370e-01 -3.88292536e-03 3.41423276e+02 -9.06891373e+00 2.19980269e+02 4.75889538e-02 1.05789694e-02 6.28075898e+01 -0.0025 -0.0019 0.0004 1.9302 2.6917 6.2045 28.8900 42.2611 55.1186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8835 42.2128 55.1185 55.7949 108.9954 111.7439 160.5975 161.2841 165.8350 205.6991 216.2093 234.0657 288.0477 328.5240 343.9651 352.8144 396.3675 410.9105 412.6998 501.7223 516.5544 561.8543 593.4459 594.6017 623.5195 631.7364 655.0311 695.8094 713.3472 731.5384 773.5241 787.8101 823.4760 836.4863 851.2276 950.9076 960.2393 991.7751 993.2184 1063.9404 1082.6053 1121.6096 1193.3688 1202.7578 1238.6905 1266.4011 1298.9963 1336.5343 1353.5188 1396.3454 1422.7619 1436.5648 1479.5042 1545.2977 1557.2617 1599.6325 1607.7156 2160.8676 3124.5827 3169.1877 3176.1942 3201.9392 3480.3452 14.8730 4.0735 18.4289 13.1689 10.2708 14.9561 24.4656 11.0766 11.4714 8.3772 17.8327 11.7651 5.8003 5.2854 10.0315 20.6925 11.1787 2.9907 12.1427 4.8540 4.1702 9.7820 10.2136 8.2005 8.5656 8.3733 5.9808 1.5890 2.8820 8.9843 9.6501 10.2332 1.3831 7.3505 1.3973 1.3641 8.7681 4.8178 1.3216 2.6276 7.4850 1.3787 1.1131 9.8934 3.0554 8.2110 1.3447 10.6266 4.7355 5.5163 4.1836 3.6251 2.5032 8.4633 4.1106 6.0728 2.7701 12.5983 1.0906 1.0914 1.0951 1.0953 1.0759 0.0073 0.0043 0.0330 0.0242 0.0719 0.1100 0.3718 0.1698 0.1859 0.2088 0.4912 0.3798 0.2836 0.3361 0.6993 1.5176 1.0348 0.2975 1.2185 0.7199 0.6556 1.8194 2.1193 1.7082 1.9620 1.9689 1.5119 0.4533 0.8641 2.8328 3.4020 3.7420 0.5526 3.0303 0.5965 0.7267 4.7634 2.7921 0.7682 1.7524 5.1687 1.0219 0.9340 8.4325 2.7621 7.7587 1.3368 11.1842 5.1115 6.3370 4.9896 4.4077 3.2283 11.9073 5.8733 9.1555 4.2185 34.6593 6.2736 6.4585 6.5093 6.6161 7.6786 0.2650 0.0257 0.1900 1.6027 0.5740 3.5657 0.1920 0.4120 0.4275 2.5023 0.7122 4.2710 7.9690 0.1726 12.0299 3.6893 9.8309 0.0030 4.3401 18.5010 20.8779 11.8837 6.7500 0.4708 3.5649 2.6903 6.6012 35.6187 2.6391 34.1319 8.0694 74.5265 46.4671 36.7797 58.2867 1.9626 67.8389 69.7729 2.4335 27.4249 79.0822 14.0766 0.9207 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