Gaussian 09 GINC-KIMIK2033 CBGUSER 000251736 EM64L-G09RevD.01 8-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 219.42659999999995 0 1 AuxInfo=1/0/N:8,10,7,9,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,9.2,10.2/rA:14BrClN2N2NNC3C3C3C3HHHH/rB:;;;;;s3s5;s1s7;s3s4s6;s2s4s8;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23146.inp" -scrdir="/scratch/" chk=000251736.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 000251736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 35 14 14 14 14 12 12 12 12 1 1 1 1 78.9183361 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 5 5 6 6 6 7 8 8 10 7 9 9 10 7 11 12 9 13 14 8 10 1.8703 1.7178 1.3787 1.3833 1.3978 1.353 1.3703 1.0104 1.0076 1.3729 1.0086 1.0073 1.4313 1.3985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 7 7 11 9 9 13 3 3 5 1 1 7 3 3 4 2 2 4 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 10 11 12 12 13 14 14 5 8 8 7 10 10 4 6 6 4 8 8 116.0665 116.5367 119.7889 122.7585 117.4525 120.2797 120.5061 119.2141 117.4069 121.8083 120.7848 116.5356 126.1324 117.332 125.2152 117.8394 116.9454 115.4921 121.4667 123.0413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 10 10 9 9 11 11 12 12 13 13 14 14 3 3 5 5 1 1 7 7 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 9 9 9 9 10 10 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 5 8 4 6 3 6 2 8 3 8 3 8 3 4 3 4 1 10 1 10 2 4 2 4 -179.986 0.012 -0.0068 179.9956 0.0064 -179.9959 179.9839 -0.0116 0.0074 -179.9906 179.9783 -0.0197 179.9642 -0.0336 0.0439 -179.9539 179.9717 -0.0169 -0.0303 179.981 0.0341 -179.9706 -179.9784 0.0168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 14 14 14 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= 2556 NPrTT= 12609 LenC2= 2427 LenP2D= 8653. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 1.89D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01786 0.01846 0.01902 0.01912 0.01951 0.02051 0.02051 0.02085 0.02085 0.02112 0.02178 0.13447 0.16001 0.16033 0.16092 0.18681 0.20902 0.25000 0.25000 0.25000 0.25043 0.25431 0.27369 0.30519 0.43696 0.44327 0.45551 0.45937 0.46258 0.46436 0.46580 0.48169 0.50055 0.50912 0.52301 0.52778 RFO step: Lambda=-8.11973671D-06. 1 2 3 0.00088427 0.00000151 0.00000000 0.00000108 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.68778 3.43007 2.58537 2.58237 2.60106 2.53841 2.59108 1.92345 1.92253 2.59468 1.92057 1.92000 2.71748 2.65682 2.04154 2.02776 2.05904 2.11352 2.11062 2.07721 2.08384 2.12213 2.03827 2.11122 2.13369 2.09298 2.15658 2.03362 2.19630 2.05121 2.03567 2.02421 2.10305 2.15593 -3.14152 0.00007 0.00007 3.14158 -0.00013 3.14155 -3.14139 0.00005 -0.00004 3.14156 3.14150 -0.00009 -3.14130 0.00021 0.00029 -3.14138 3.14154 -0.00014 -0.00006 3.14145 -0.00016 3.14158 3.14151 0.00007 -0.00052 0.00073 0.00035 0.00001 0.00028 -0.00067 0.00009 -0.00023 -0.00006 -0.00049 -0.00007 -0.00010 0.00067 0.00002 0.00005 0.00010 0.00012 0.00001 -0.00014 0.00010 -0.00008 -0.00002 -0.00023 0.00011 0.00012 0.00001 0.00061 -0.00062 -0.00026 0.00037 -0.00011 -0.00019 -0.00043 0.00062 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00152 0.00357 -0.00045 -0.00020 0.00067 -0.00156 -0.00001 -0.00012 -0.00034 0.00029 -0.00022 -0.00028 0.00020 -0.00108 0.00024 0.00021 0.00027 -0.00148 0.00121 -0.00039 -0.00040 0.00079 -0.00006 -0.00032 0.00038 -0.00030 0.00017 0.00013 -0.00058 0.00006 0.00052 0.00020 -0.00052 0.00032 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00004 0.00004 -0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00001 -0.00175 0.00207 0.00114 0.00003 0.00007 -0.00090 0.00024 -0.00048 0.00018 -0.00115 0.00002 -0.00004 0.00149 0.00069 0.00068 -0.00005 0.00040 0.00070 -0.00109 0.00075 -0.00049 -0.00027 -0.00054 0.00073 -0.00019 0.00005 0.00283 -0.00289 -0.00106 0.00180 -0.00074 -0.00094 -0.00165 0.00259 0.00018 -0.00001 -0.00005 0.00001 0.00001 -0.00005 -0.00021 0.00010 -0.00011 0.00008 -0.00012 0.00007 0.00001 0.00006 -0.00008 -0.00003 0.00014 0.00010 -0.00006 -0.00010 0.00013 -0.00019 0.00017 -0.00015 -0.00327 0.00564 0.00069 -0.00017 0.00074 -0.00246 0.00023 -0.00059 -0.00017 -0.00086 -0.00021 -0.00031 0.00169 -0.00039 0.00092 0.00016 0.00067 -0.00078 0.00011 0.00036 -0.00089 0.00053 -0.00060 0.00041 0.00019 -0.00025 0.00300 -0.00276 -0.00164 0.00186 -0.00021 -0.00074 -0.00217 0.00291 0.00015 -0.00001 -0.00005 0.00001 0.00001 -0.00005 -0.00018 0.00009 -0.00011 0.00005 -0.00009 0.00007 0.00005 0.00011 -0.00012 -0.00007 0.00013 0.00009 -0.00004 -0.00008 0.00010 -0.00017 0.00014 -0.00014 3.68452 3.43571 2.58606 2.58221 2.60180 2.53595 2.59132 1.92286 1.92236 2.59383 1.92037 1.91969 2.71916 2.65644 2.04246 2.02791 2.05971 2.11274 2.11073 2.07757 2.08295 2.12266 2.03767 2.11163 2.13389 2.09273 2.15958 2.03087 2.19466 2.05307 2.03545 2.02347 2.10088 2.15883 -3.14136 0.00006 0.00002 3.14159 -0.00012 3.14150 -3.14157 0.00014 -0.00015 -3.14157 3.14141 -0.00002 -3.14125 0.00032 0.00017 -3.14145 -3.14152 -0.00004 -0.00011 3.14137 -0.00006 3.14141 -3.14154 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000732 0.000261 0.002975 0.000884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.823553e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 5 5 6 6 6 7 8 8 10 7 9 9 10 7 11 12 9 13 14 8 10 1.9515 1.8151 1.3681 1.3665 1.3764 1.3433 1.3711 1.0178 1.0174 1.373 1.0163 1.016 1.438 1.4059 -DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 7 9 7 7 11 9 9 13 3 3 5 1 1 7 3 3 4 2 2 4 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 10 11 12 12 13 14 14 5 8 8 7 10 10 4 6 6 4 8 8 116.9715 116.1818 117.9745 121.0958 120.9296 119.0155 119.3954 121.5891 116.7843 120.9641 122.2515 119.9191 123.5629 116.5179 125.839 117.5258 116.6352 115.9785 120.4959 123.5256 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0006 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 9 9 7 7 10 10 9 9 11 11 12 12 13 13 14 14 3 3 5 5 1 1 7 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 7 7 9 9 9 9 10 10 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 5 8 4 6 3 6 2 8 3 8 3 8 3 4 3 4 1 10 1 10 2 4 2 -179.9956 0.004 0.004 179.999 -0.0075 179.9974 -179.9886 0.0031 -0.0022 -180.0019 179.9946 -0.0051 -179.9833 0.0122 0.0165 -179.9879 -180.0032 -0.0077 -0.0035 179.9919 -0.0094 179.9993 -180.0047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.42659999999995 AuxInfo=1/0/N:8,10,7,9,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,9.2,10.2/rA:14BrClN2N2NNC3C3C3C3HHHH/rB:;;;;;s3s5;s1s7;s3s4s6;s2s4s8;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 3.398362 0.000000 4.129799 4.517732 0.000000 4.181600 2.604237 2.469237 0.000000 3.009400 5.158772 2.349011 4.167020 0.000000 5.980385 4.962481 2.360461 2.361715 4.708895 0.000000 2.817560 4.025769 1.378727 2.796787 1.370290 3.596175 0.000000 1.870284 2.723052 2.455594 2.418619 2.436010 4.113750 1.431344 0.000000 4.607606 3.902217 1.383252 1.397796 3.591260 1.372857 2.343141 2.741103 0.000000 2.922065 1.717842 2.801062 1.352957 3.681580 3.579491 2.417194 1.398524 2.339691 0.000000 4.011500 6.050855 2.530814 4.744870 1.010401 4.803727 2.067439 3.350042 3.902486 4.482906 0.000000 2.551827 5.309192 3.285396 4.793321 1.007635 5.627085 2.094582 2.675556 4.430153 4.055059 1.724810 0.000000 6.554479 4.997763 3.282215 2.542612 5.609428 1.008562 4.411455 4.692715 2.073219 3.884942 5.774616 6.487564 0.000000 6.542082 5.888263 2.554981 3.287367 4.818695 1.007281 3.920708 4.716551 2.074441 4.405526 4.699627 5.799095 1.738817 0.000000 1.1700554 0.6486311 0.4172981 -10.01984 -10.00886 -10.00471 -9.96108 -9.19417 -7.01970 -7.00644 -7.00493 -0.93365 -0.88012 -0.85783 -0.81372 -0.79004 -0.77816 -0.68617 -0.60345 -0.59556 -0.53669 -0.51848 -0.47857 -0.45481 -0.43885 -0.42085 -0.41314 -0.39330 -0.34494 -0.34348 -0.28766 -0.28674 -0.27064 -0.26991 -0.25455 -0.22644 -0.21255 -0.19714 -0.06075 -0.04195 -0.04039 0.02074 0.03316 0.04726 0.05752 0.06781 0.07653 0.08923 0.10716 0.12050 0.16372 0.18712 0.20137 0.22739 0.24838 0.25832 0.26062 0.26547 0.31707 0.32666 0.34023 0.35004 0.36618 0.36989 0.39527 0.39842 0.40538 0.42464 0.44607 0.44945 0.46002 0.47813 0.48287 0.50529 0.53032 0.54115 0.54234 0.56261 0.62343 0.64326 0.67762 0.69434 0.69919 0.70926 0.74072 0.77647 0.77815 0.83620 0.85601 0.88014 0.93142 0.94005 0.99350 1.02653 1.05681 1.12024 1.14714 1.30336 1.35590 1.44441 1.48561 5.87009 5.89675 5.91002 8.26069 8.95088 22.29266 22.42955 22.52219 22.67414 31.44011 31.46210 31.52868 31.54095 217.78602 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71314 -14.03098 -14.02526 -14.00571 -14.00556 -10.01984 -10.00886 -10.00471 -9.96108 -9.19417 -7.01970 -7.00644 -7.00493 -0.93365 -0.88012 -0.85783 -0.81372 -0.79004 -0.77816 -0.68617 -0.60345 -0.59556 -0.53669 -0.51848 -0.47857 -0.45481 -0.43885 -0.42085 -0.41314 -0.39330 -0.34494 -0.34348 -0.28766 -0.28674 -0.27064 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21241 0.80125 0.94744 1.37013 1.36462 0.16441 0.50256 0.54145 0.00747 0.02069 0.02487 0.74383 1.22402 0.97471 1.00936 1.09653 0.90749 1.79950 1.78746 1.80159 0.22675 0.22788 0.22739 0.89110 0.73660 0.90885 0.82734 0.60696 0.94115 1.15969 0.83044 0.87885 0.73576 0.95261 1.05035 0.94124 0.04359 0.20175 0.32529 1.15970 0.83040 0.88074 0.73122 0.94300 1.06415 0.93395 -0.02459 0.20794 0.31231 1.15903 0.83133 0.81972 0.74025 1.00639 0.96413 1.19539 0.17645 0.20487 0.53173 1.15904 0.83139 0.82254 0.71769 0.95446 1.01013 1.20154 0.17813 0.17504 0.53086 1.17444 0.81418 0.78008 0.19440 0.88219 0.87846 0.77803 -0.04875 0.02973 0.16654 1.17424 0.81415 0.72532 0.64539 0.78114 0.91296 0.93680 -0.07516 0.02385 0.31767 1.17447 0.81440 0.78392 0.24199 0.86096 0.86811 0.78415 0.00309 0.28003 0.19042 1.17435 0.81409 0.76065 0.54410 0.89246 0.86507 0.82360 0.01891 0.04022 0.21896 0.49115 0.17560 0.49019 0.18810 0.49128 0.17185 0.49281 0.17514 1.4873 3.4659 0.0576 3.7720 -59.9101 -68.9062 -76.7354 -5.2524 -0.3020 0.3336 8.6072 -0.3890 -8.2181 -5.2524 -0.3020 0.3336 152.5687 83.3788 -6.6908 20.0446 19.3202 -2.3143 32.7920 10.6156 -0.7112 -0.5392 -1262.0833 -942.7293 -87.6504 -72.4323 7.6986 -60.2735 -4.4249 13.2899 -10.5751 -406.5161 -297.1391 -204.0867 -1.1699 2.4050 -8.1881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.42659999999995 AuxInfo=1/0/N:8,10,7,9,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,9.2,10.2/rA:14BrClN2N2NNC3C3C3C3HHHH/rB:;;;;;s3s5;s1s7;s3s4s6;s2s4s8;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 3.406511 0.000000 4.232103 4.585230 0.000000 4.236963 2.689799 2.442245 0.000000 3.187752 5.263539 2.332906 4.165261 0.000000 6.052013 5.024436 2.342422 2.339724 4.675327 0.000000 2.945447 4.116116 1.368117 2.794866 1.371142 3.579298 0.000000 1.951490 2.803812 2.442153 2.422215 2.460149 4.100755 1.438026 0.000000 4.678981 3.969611 1.366534 1.376423 3.571156 1.373047 2.331319 2.727814 0.000000 2.969618 1.815114 2.770941 1.343267 3.697363 3.549485 2.418658 1.405931 2.308779 0.000000 4.202268 6.140800 2.486108 4.707326 1.017848 4.722624 2.055566 3.364058 3.845557 4.474186 0.000000 2.713091 5.399932 3.270202 4.791262 1.017359 5.598396 2.087090 2.686208 4.410073 4.068004 1.770738 0.000000 6.601695 5.030275 3.263484 2.506459 5.579714 1.016324 4.393181 4.670978 2.066857 3.840585 5.700377 6.460336 0.000000 6.613576 5.953554 2.524505 3.266464 4.754416 1.016022 3.884003 4.691691 2.070514 4.372097 4.581426 5.743024 1.773986 0.000000 1.1440500 0.6276788 0.4053080 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 2556 NPrTT= 12609 LenC2= 2425 LenP2D= 8635. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 1.91D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -846.550915433111 -846.550815691140 0.000099741971 -846.696643445651 -0.145827754511 -846.690621411960 0.006022033691 -846.719898106999 -0.029276695039 -846.722283779167 -0.002385672169 -846.722408027015 -0.000124247847 -846.722439059975 -0.000031032960 -846.722440032836 -0.000000972861 -846.722440189947 -0.000000157112 -846.722440212592 -0.000000022645 -846.722440213569 -0.000000000977 -846.722440213821 -0.000000000252 -846.722440213848 -0.000000000027 -846.722440213839 0.000000000009 -846.722440214 15 8.351142548149e+02 -3.099644959804e+03 8.631433519060e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24833856. IVT= 61049 IEndB= 61049 NGot= 939524096 MDV= 915633892 LenX= 915633892 LenY= 915619762 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.85143741e-01 1.36359635e+00 2.26618072e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 17 7 7 7 7 6 6 6 6 1 1 1 1 -0.034877129 -0.005473379 0.000366490 -0.022902590 -0.036399261 -0.000491702 -0.001104226 -0.008981857 -0.000210459 0.012265959 0.013984282 0.000111544 0.007443672 0.004917295 0.000001665 -0.005448597 -0.000749127 0.000073688 0.013390569 0.000770128 -0.000164196 0.020527116 0.005862517 -0.000154941 -0.017159460 -0.001869363 0.000226790 0.027025747 0.028038298 0.000262367 0.008249671 0.002685175 -0.000051882 -0.008683367 -0.003547972 0.000049684 -0.000211117 -0.008149512 -0.000191731 0.001483752 0.008912777 0.000172682 0.036399261 0.012340117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.731206995244 -846.731249049115 -0.000042053871 -846.731235494162 0.000013554953 -846.731257441686 -0.000021947524 -846.731258118491 -0.000000676805 -846.731258137950 -0.000000019459 -846.731258153507 -0.000000015557 -846.731258154954 -0.000000001447 -846.731258155069 -0.000000000116 -846.731258155115 -0.000000000046 -846.731258155108 0.000000000008 -846.731258155 11 8.349039516432e+02 -3.089745179129e+03 8.583235755225e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24833802. IVT= 61049 IEndB= 61049 NGot= 939524096 MDV= 915633892 LenX= 915633892 LenY= 915619762 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= 6903 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 O O O O O O O O O O O O O O O O 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 -100.706703 -14.035640 -14.027547 -14.011676 -14.009006 -10.022650 -10.014128 -10.011568 -9.970107 -9.185706 -7.011685 -6.998099 -6.996830 -0.944128 -0.883087 -0.851834 -0.813680 -0.781686 -0.761997 -0.690796 -0.606542 -0.600135 -0.539020 -0.517801 -0.479679 -0.454995 -0.441000 -0.417318 -0.415465 -0.384349 -0.346771 -0.337128 -0.285568 -0.280647 -0.275896 -0.263265 -0.256715 -0.230516 -0.218759 -0.201650 -0.066862 -0.064668 -0.043440 -0.007542 0.028437 0.048943 0.051748 0.063097 0.075335 0.083097 0.104969 0.118387 0.164764 0.179469 0.202992 0.223014 0.241188 0.253745 0.262543 0.265623 0.319443 0.327981 0.337201 0.347060 0.365171 0.370500 0.387093 0.394277 0.405480 0.420906 0.448371 0.454183 0.463535 0.478757 0.479960 0.510242 0.530311 0.538585 0.549296 0.559733 0.624476 0.638999 0.679976 0.691739 0.700261 0.711108 0.742215 0.775408 0.778041 0.830531 0.854647 0.878836 0.921188 0.928991 0.986585 1.015287 1.062544 1.111211 1.165909 1.295896 1.351901 1.438170 1.482137 5.876332 5.901102 5.917018 7.885548 8.885434 22.288532 22.429733 22.512758 22.662592 31.437519 31.458086 31.522081 31.537315 217.734394 137.016798 22.045569 22.045972 22.045159 22.045659 15.958560 15.957676 15.956954 15.956289 21.398110 20.478614 20.497149 20.498376 1.823398 1.936426 1.986770 2.051252 1.500913 2.170621 1.711605 1.766904 1.899654 1.412665 1.631304 1.626178 1.671201 1.673765 1.138019 1.394181 1.977504 1.311919 1.423441 1.408956 1.115877 1.830406 1.845873 2.006234 1.775006 1.918762 1.542259 1.641802 1.914577 1.880261 2.660717 0.774376 0.220595 0.451466 1.406191 2.240436 1.087633 1.309171 1.250333 1.940956 2.094500 1.133556 1.563612 1.448492 1.182314 1.069879 1.791752 1.420620 2.350347 1.437109 1.423278 2.389405 2.348974 1.633148 2.233397 2.443374 1.548655 2.300092 1.106152 1.661210 2.317087 2.003636 3.104725 2.983012 2.003960 3.223082 2.041605 2.570691 2.191740 2.406718 2.402993 2.884101 2.553484 2.595393 2.791544 2.698304 2.678412 2.693822 2.613013 3.230764 3.185262 2.667075 2.832857 2.544448 3.712140 2.442518 3.672347 3.767237 3.969990 3.968487 16.517392 16.520265 16.560855 5.277604 33.115546 57.404105 57.399143 57.399951 57.377994 80.070274 80.071844 80.072063 80.071423 561.951002 8.349039516432D+02 PT285.600S Thu Feb 8 17:52:46 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl N N N N C C C C H H H H 0.042695 0.061488 -0.119569 -0.038816 -0.629279 -0.580815 0.350699 -0.256356 -0.001532 -0.152411 0.333246 0.321719 0.336873 0.332057 0.00000 -10.02265 -10.01413 -10.01157 -9.97011 -9.18571 -7.01169 -6.99810 -6.99683 -0.94413 -0.88309 -0.85183 -0.81368 -0.78169 -0.76200 -0.69080 -0.60654 -0.60014 -0.53902 -0.51780 -0.47968 -0.45499 -0.44100 -0.41732 -0.41546 -0.38435 -0.34677 -0.33713 -0.28557 -0.28065 -0.27590 -0.26326 -0.25671 -0.23052 -0.21876 -0.20165 -0.06686 -0.06467 -0.04344 -0.00754 0.02844 0.04894 0.05175 0.06310 0.07534 0.08310 0.10497 0.11839 0.16476 0.17947 0.20299 0.22301 0.24119 0.25374 0.26254 0.26562 0.31944 0.32798 0.33720 0.34706 0.36517 0.37050 0.38709 0.39428 0.40548 0.42091 0.44837 0.45418 0.46353 0.47876 0.47996 0.51024 0.53031 0.53858 0.54930 0.55973 0.62448 0.63900 0.67998 0.69174 0.70026 0.71111 0.74222 0.77541 0.77804 0.83053 0.85465 0.87884 0.92119 0.92899 0.98659 1.01529 1.06254 1.11121 1.16591 1.29590 1.35190 1.43817 1.48214 5.87633 5.90110 5.91702 7.88555 8.88543 22.28853 22.42973 22.51276 22.66259 31.43752 31.45809 31.52208 31.53731 217.73439 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70670 -14.03564 -14.02755 -14.01168 -14.00901 -10.02265 -10.01413 -10.01157 -9.97011 -9.18571 -7.01169 -6.99810 -6.99683 -0.94413 -0.88309 -0.85183 -0.81368 -0.78169 -0.76200 -0.69080 -0.60654 -0.60014 -0.53902 -0.51780 -0.47968 -0.45499 -0.44100 -0.41732 -0.41546 -0.38435 -0.34677 -0.33713 -0.28557 -0.28065 -0.27590 -0.26326 -0.25671 -0.23052 -0.21876 -0.20165 -0.06686 -0.06467 -0.04344 -0.00754 0.02844 0.04894 0.05175 0.06310 0.07534 0.08310 0.10497 0.11839 0.16476 0.17947 0.20299 0.22301 0.24119 0.25374 0.26254 0.26562 0.31944 0.32798 0.33720 0.34706 0.36517 0.37050 0.38709 0.39428 0.40548 0.42091 0.44837 0.45418 0.46353 0.47876 0.47996 0.51024 0.53031 0.53858 0.54930 0.55973 0.62448 0.63900 0.67998 0.69174 0.70026 0.71111 0.74222 0.77541 0.77804 0.83053 0.85465 0.87884 0.92119 0.92899 0.98659 1.01529 1.06254 1.11121 1.16591 1.29590 1.35190 1.43817 1.48214 5.87633 5.90110 5.91702 7.88555 8.88543 22.28853 22.42973 22.51276 22.66259 31.43752 31.45809 31.52208 31.53731 217.73439 -0.00003 0.00001 -0.00011 0.00000 -0.00002 -0.00006 -0.00036 -0.00027 0.00027 -0.00044 -0.00006 0.00000 0.00008 0.02098 0.03618 -0.05660 -0.06943 0.37310 -0.32518 0.29424 -0.10970 -0.08855 0.00043 0.00511 0.00057 0.03717 -0.04228 -0.00026 -0.14428 0.06631 0.00000 0.00000 -0.00056 0.00000 -0.00138 -0.01895 0.00000 0.00000 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21502 0.79128 0.91947 1.37206 1.36517 0.17587 0.52444 0.55115 0.00697 0.02227 0.02578 0.74385 1.22399 0.97498 1.00972 1.09641 0.91291 1.79893 1.78648 1.80175 0.22723 0.22849 0.22771 0.87867 0.71730 0.90691 0.85069 0.64333 0.96105 1.15963 0.83047 0.87731 0.72079 0.96006 1.05855 0.94578 0.03846 0.20026 0.32261 1.15965 0.83044 0.87928 0.71756 0.95489 1.06858 0.93850 -0.03344 0.19227 0.30881 1.15905 0.83132 0.81949 0.74745 1.00200 0.95914 1.19543 0.18364 0.19851 0.52788 1.15905 0.83138 0.82219 0.72453 0.95179 1.00556 1.20067 0.17867 0.18408 0.53029 1.17444 0.81418 0.78098 0.20748 0.88290 0.88046 0.77804 -0.05154 0.02526 0.16959 1.17433 0.81416 0.72556 0.65830 0.75441 0.90121 0.92827 -0.02643 -0.00027 0.30799 1.17442 0.81438 0.78470 0.22392 0.86745 0.87587 0.79148 0.00023 0.27905 0.18651 1.17444 0.81411 0.75550 0.57897 0.88384 0.83662 0.81003 0.02219 0.04539 0.21708 0.48637 0.17796 0.48580 0.18521 0.48711 0.17361 0.48819 0.17783 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl N N N N C C C C H H H H 0.030537 0.009618 -0.113916 -0.016540 -0.623915 -0.588202 0.338218 -0.237532 0.002000 -0.138180 0.335666 0.328990 0.339280 0.333977 0.00000 7.44317278e-01 1.51396575e+00 2.32671024e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8919 3.8481 0.0591 4.2884 -60.6587 -69.4180 -76.9510 -5.2783 -0.2929 0.3415 8.3505 -0.4088 -7.9418 -5.2783 -0.2929 0.3415 154.6623 91.5251 -6.6432 24.8796 21.2952 -2.2881 34.9312 12.7847 -0.6958 -0.4758 -1314.7536 -977.3643 -88.0452 -87.5720 7.6111 -79.0272 -4.2337 13.2183 -10.3963 -420.5425 -306.0310 -209.9305 -1.1946 2.5121 -15.7002 0 -846.7312582 6.079E-9 5.556E-4 6.2084122,-0.3039093,-5.9045029,-3.9243028,-0.2177986,0.2538605 C01 [X(C4H4Br1Cl1N4)] 0.7443173 1.5139657 0.0232671 @ 0.000530233 0.000129780 -0.000002662 -0.000421602 -0.000602850 -0.000008281 0.000112308 -0.000005925 -0.000003058 -0.000906964 -0.000431155 0.000000976 0.000302417 0.000183633 -0.000003535 -0.000447425 -0.000242261 0.000003234 0.000085720 0.000171348 0.000010821 -0.001846957 -0.000967547 0.000000882 0.000960764 0.000526778 -0.000007622 0.001866158 0.001246364 0.000012310 -0.000247437 -0.000097526 0.000001140 0.000063995 0.000071328 0.000001134 0.000027360 0.000088022 -0.000001059 -0.000078570 -0.000069988 -0.000004280 219.42659999999995 AuxInfo=1/0/N:8,10,7,9,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,9.2,10.2/rA:14BrClN2N2NNC3C3C3C3HHHH/rB:;;;;;s3s5;s1s7;s3s4s6;s2s4s8;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000251736 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H4BrClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.42659999999995 0 1 AuxInfo=1/0/N:8,10,7,9,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,9.2,10.2/rA:14BrClN2N2NNC3C3C3C3HHHH/rB:;;;;;s3s5;s1s7;s3s4s6;s2s4s8;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23466.inp" -scrdir="/scratch/" chk=000251736-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 000251736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 35 14 14 14 14 12 12 12 12 1 1 1 1 78.9183361 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 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 (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| 0.001861 0.000555 0.004938 0.001368 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.202270e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 549.7863843559 117 263 117 40 40 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.42659999999995 AuxInfo=1/0/N:8,10,7,9,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,9.2,10.2/rA:14BrClN2N2NNC3C3C3C3HHHH/rB:;;;;;s3s5;s1s7;s3s4s6;s2s4s8;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 3.406512 0.000000 4.232104 4.585230 0.000000 4.236964 2.689800 2.442244 0.000000 3.187753 5.263540 2.332906 4.165261 0.000000 6.052014 5.024436 2.342422 2.339723 4.675327 0.000000 2.945448 4.116116 1.368117 2.794865 1.371143 3.579298 0.000000 1.951491 2.803813 2.442153 2.422214 2.460150 4.100754 1.438026 0.000000 4.678982 3.969611 1.366534 1.376422 3.571156 1.373047 2.331318 2.727813 0.000000 2.969619 1.815115 2.770941 1.343267 3.697363 3.549485 2.418657 1.405930 2.308778 0.000000 4.202268 6.140800 2.486108 4.707325 1.017848 4.722624 2.055567 3.364058 3.845557 4.474186 0.000000 2.713092 5.399933 3.270202 4.791262 1.017359 5.598396 2.087091 2.686209 4.410073 4.068005 1.770738 0.000000 6.601696 5.030275 3.263484 2.506459 5.579713 1.016324 4.393180 4.670978 2.066857 3.840585 5.700377 6.460336 0.000000 6.613576 5.953554 2.524505 3.266463 4.754416 1.016023 3.884003 4.691691 2.070514 4.372097 4.581425 5.743024 1.773986 0.000000 C4H4BrClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.42659999999995 AuxInfo=1/0/N:8,10,7,9,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,9.2,10.2/rA:14BrClN2N2NNC3C3C3C3HHHH/rB:;;;;;s3s5;s1s7;s3s4s6;s2s4s8;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 1.1440498 0.6276786 0.4053079 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= 2556 NPrTT= 12609 LenC2= 2425 LenP2D= 8635. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 1.91D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -846.568872284599 -846.536707827065 0.032164457534 -846.688848823748 -0.152140996683 -846.689315842554 -0.000467018806 -846.729202884309 -0.039887041755 -846.730988301492 -0.001785417183 -846.731203959552 -0.000215658060 -846.731254915972 -0.000050956419 -846.731257630420 -0.000002714449 -846.731257847672 -0.000000217251 -846.731257892551 -0.000000044879 -846.731257896054 -0.000000003504 -846.731257896482 -0.000000000427 -846.731257896525 -0.000000000044 -846.731257896519 0.000000000006 -846.731257897 15 8.349039508151e+02 -3.089745152235e+03 8.583235591670e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24833990. IVT= 61237 IEndB= 61237 NGot= 939524096 MDV= 915633704 LenX= 915633704 LenY= 915619574 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523835 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24819518. 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 44 vectors produced by pass 0 Test12= 6.84D-15 2.22D-09 XBig12= 3.35D+02 9.42D+00. AX will form 44 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.84D-15 2.22D-09 XBig12= 8.09D+01 2.13D+00. 42 vectors produced by pass 2 Test12= 6.84D-15 2.22D-09 XBig12= 9.02D-01 1.83D-01. 42 vectors produced by pass 3 Test12= 6.84D-15 2.22D-09 XBig12= 7.28D-04 4.19D-03. 38 vectors produced by pass 4 Test12= 6.84D-15 2.22D-09 XBig12= 3.56D-07 8.23D-05. 9 vectors produced by pass 5 Test12= 6.84D-15 2.22D-09 XBig12= 3.98D-11 7.94D-07. 2 vectors produced by pass 6 Test12= 6.84D-15 2.22D-09 XBig12= 5.86D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 219 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.189 0.533 112.643 0.000 0.001 36.202 295.754 11.669 227.476 0.001 0.003 50.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT342.500S Thu Feb 8 17:54:17 2018 -100.70670 -14.03564 -14.02755 -14.01168 -14.00901 -10.02265 -10.01413 -10.01157 -9.97011 -9.18571 -7.01169 -6.99810 -6.99683 -0.94413 -0.88309 -0.85183 -0.81368 -0.78169 -0.76200 -0.69080 -0.60654 -0.60014 -0.53902 -0.51780 -0.47968 -0.45499 -0.44100 -0.41732 -0.41547 -0.38435 -0.34677 -0.33713 -0.28557 -0.28065 -0.27590 -0.26326 -0.25671 -0.23052 -0.21876 -0.20165 -0.06686 -0.06467 -0.04344 -0.00754 0.02844 0.04895 0.05175 0.06310 0.07534 0.08310 0.10497 0.11839 0.16476 0.17947 0.20299 0.22301 0.24119 0.25375 0.26255 0.26562 0.31944 0.32798 0.33720 0.34706 0.36517 0.37050 0.38709 0.39428 0.40548 0.42091 0.44837 0.45419 0.46353 0.47876 0.47996 0.51024 0.53031 0.53858 0.54930 0.55973 0.62448 0.63900 0.67997 0.69174 0.70026 0.71111 0.74221 0.77541 0.77804 0.83053 0.85465 0.87883 0.92119 0.92899 0.98658 1.01528 1.06254 1.11121 1.16591 1.29590 1.35190 1.43817 1.48213 5.87633 5.90110 5.91701 7.88555 8.88543 22.28853 22.42973 22.51276 22.66259 31.43752 31.45809 31.52208 31.53731 217.73439 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl N N N N C C C C H H H H 0.030536 0.009614 -0.113919 -0.016548 -0.623915 -0.588201 0.338218 -0.237543 0.002014 -0.138166 0.335666 0.328990 0.339278 0.333976 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Cl N N N N C C C C 0.030536 0.009614 -0.113919 -0.016548 0.040741 0.085053 0.338218 -0.237543 0.002014 -0.138166 0.00000 7.54052868e-01 -1.50932300e+00 4.54795924e-05 1.49189205e+02 5.33341154e-01 1.12643417e+02 -1.97260313e-04 8.03585615e-04 3.62016840e+01 -9.8965 -4.6731 -3.7598 -0.0013 0.0007 0.0018 63.8096 154.4653 165.8647 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.8035 154.4647 165.8644 211.1934 222.3884 281.0792 289.0030 321.6739 396.0012 472.7959 489.1527 519.2159 520.9736 539.2644 554.1194 597.8155 626.8824 692.3971 763.2501 845.3571 916.3891 996.4184 1043.0471 1137.9616 1297.0443 1326.6321 1428.1364 1467.9756 1522.2465 1549.4478 1604.8362 1623.2057 3539.2779 3563.1013 3692.3545 3720.9818 7.1375 28.9856 7.5107 6.6844 8.2017 8.1523 5.1638 4.2295 10.0953 1.2050 1.1739 3.1522 1.0700 1.0972 8.1248 8.0815 7.9382 10.4355 12.2928 6.3520 8.1933 2.0648 3.0119 2.3477 6.5260 6.7085 5.9055 4.2769 2.8081 4.2940 1.5021 1.7285 1.0447 1.0443 1.1052 1.1061 0.0171 0.4075 0.1217 0.1757 0.2390 0.3795 0.2541 0.2578 0.9327 0.1587 0.1655 0.5007 0.1711 0.1880 1.4698 1.7017 1.8380 2.9476 4.2192 2.6745 4.0539 1.2079 1.9306 1.7912 6.4686 6.9563 7.0965 5.4302 3.8339 6.0739 2.2794 2.6833 7.7103 7.8117 8.8779 9.0232 0.0423 0.0049 7.6024 7.7562 1.4419 0.0085 5.1560 10.5579 6.0539 180.3928 332.7155 2.9553 3.1099 90.8570 6.7535 14.4682 7.2970 1.0341 37.6889 60.8596 36.0609 10.2107 49.3805 0.0082 116.6283 8.6106 117.5843 99.6081 210.8064 304.4251 670.9255 323.0233 92.9201 134.9383 52.5844 53.7075 35 17 7 7 7 7 6 6 6 6 1 1 1 1 0.00 0.00 0.13 0.00 0.00 -0.19 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