Gaussian 09 GINC-KIMIK2067 CBGUSER 000265881 EM64L-G09RevD.01 4-Mar-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 235.48889999999994 0 1 AuxInfo=1/0/N:10,9,7,8,6,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:14BrClSN2N2C3C3C3C3CHHHH/rB:;;;;s3s4s5;s1;s2s4s7;s5s7;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11274.inp" -scrdir="/scratch/" chk=000265881.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 35 32 14 14 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 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 7 7 9 10 10 10 7 8 6 10 6 8 6 9 8 9 11 12 13 14 1.8796 1.7105 1.7463 1.7971 1.365 1.3612 1.3708 1.3522 1.4072 1.4145 1.1017 1.0997 1.0997 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 4 1 1 8 2 2 4 5 5 7 3 3 3 12 12 13 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 8 9 4 5 5 8 9 9 4 7 7 7 11 11 12 13 14 13 14 14 103.9799 117.0072 116.8189 119.647 115.1299 125.2231 123.756 119.1823 117.0617 116.0046 122.2061 121.7893 122.0998 116.5509 121.3494 112.2592 112.2861 107.8858 106.8905 108.7192 108.7062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 8 8 6 6 9 9 6 6 1 1 9 9 1 1 8 8 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 6 6 10 10 10 6 6 8 8 6 6 9 9 8 8 8 8 9 9 9 9 4 5 12 13 14 3 5 2 7 3 4 7 11 2 4 2 4 5 11 5 11 0.0431 -179.9608 60.1945 -60.2718 179.9612 179.974 -0.0216 179.9924 0.0285 -179.983 0.0128 -0.0107 -179.9981 -0.0079 179.9538 -179.9886 -0.0269 -179.9639 0.0229 0.0177 -179.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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= 2850 NPrTT= 13571 LenC2= 2673 LenP2D= 9005. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 2.28D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.01080 0.01834 0.01943 0.01991 0.02030 0.02063 0.02147 0.02165 0.09905 0.10380 0.12570 0.16000 0.16024 0.16061 0.20018 0.21586 0.23815 0.25000 0.25000 0.25000 0.25129 0.25259 0.25613 0.29975 0.32136 0.33541 0.33712 0.33830 0.34046 0.41903 0.43682 0.49405 0.50980 0.51784 0.54293 RFO step: Lambda=-7.75997056D-05 EMin= 4.08728294D-03 1 2 3 0.00302114 0.00001154 0.00000000 0.00002486 0.00002151 0.00002151 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 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.67331 3.40955 3.41242 3.54054 2.57970 2.54200 2.59246 2.56344 2.67513 2.68430 2.06726 2.07806 2.07809 2.08296 1.75263 2.05541 2.02537 2.08589 2.01028 2.18701 2.16260 2.08926 2.03133 2.03803 2.11963 2.12552 2.14172 2.04316 2.09830 1.92519 1.92458 1.84096 1.91246 1.92984 1.92999 -0.00386 3.13713 1.06100 -1.05373 -3.13788 3.14112 0.00019 -3.14130 -0.00033 -3.14095 0.00000 -0.00005 3.14142 0.00018 -3.14077 3.14122 0.00027 3.14099 -0.00048 -0.00008 -3.14154 -0.00238 0.00184 -0.00063 0.00187 0.00021 -0.00180 -0.00157 0.00089 -0.00056 0.00002 0.00034 -0.00053 -0.00052 -0.00071 0.00021 0.00039 0.00024 0.00038 0.00014 -0.00053 0.00067 0.00014 -0.00080 -0.00005 -0.00071 0.00076 -0.00006 -0.00034 0.00040 -0.00068 -0.00066 -0.00025 0.00062 0.00048 0.00046 0.00001 0.00004 -0.00006 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00099 0.00980 0.00621 0.00853 -0.00100 -0.00400 0.00003 0.00077 -0.00081 -0.00065 -0.00024 -0.00052 -0.00051 0.00038 -0.00254 -0.00039 -0.00025 -0.00064 0.00028 0.00036 -0.00014 0.00008 0.00005 0.00018 -0.00153 0.00135 -0.00113 0.00176 -0.00063 -0.00454 -0.00459 -0.00251 0.00460 0.00348 0.00349 -0.00059 -0.00064 0.00040 0.00078 0.00060 -0.00004 0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00015 0.00014 0.00004 0.00003 -0.00013 -0.00010 -0.00003 0.00001 -0.01140 0.00242 -0.00467 0.00488 0.00125 -0.00137 -0.00353 0.00155 -0.00032 0.00108 0.00096 -0.00137 -0.00135 -0.00252 0.00141 0.00173 0.00145 0.00237 0.00054 -0.00291 0.00317 0.00072 -0.00389 0.00017 -0.00217 0.00200 0.00161 -0.00411 0.00250 -0.00203 -0.00191 -0.00080 0.00165 0.00157 0.00140 0.00173 0.00348 -0.00198 -0.00146 -0.00165 0.00086 -0.00109 -0.00016 0.00072 -0.00113 0.00074 -0.00003 0.00018 0.00033 -0.00059 0.00083 -0.00010 0.00022 -0.00001 -0.00026 -0.00048 -0.01040 0.01222 0.00154 0.01341 0.00025 -0.00536 -0.00350 0.00232 -0.00113 0.00043 0.00073 -0.00189 -0.00186 -0.00215 -0.00114 0.00134 0.00120 0.00173 0.00082 -0.00255 0.00303 0.00080 -0.00383 0.00035 -0.00371 0.00336 0.00048 -0.00235 0.00186 -0.00663 -0.00657 -0.00337 0.00617 0.00499 0.00483 0.00114 0.00284 -0.00156 -0.00069 -0.00105 0.00081 -0.00107 -0.00020 0.00070 -0.00109 0.00072 -0.00001 0.00017 0.00048 -0.00046 0.00087 -0.00007 0.00008 -0.00011 -0.00029 -0.00048 3.66291 3.42176 3.41397 3.55395 2.57995 2.53663 2.58895 2.56576 2.67400 2.68473 2.06799 2.07618 2.07624 2.08081 1.75149 2.05675 2.02657 2.08762 2.01110 2.18446 2.16563 2.09006 2.02750 2.03838 2.11592 2.12888 2.14220 2.04082 2.10017 1.91856 1.91801 1.83760 1.91863 1.93483 1.93481 -0.00272 3.13997 1.05943 -1.05442 -3.13893 -3.14126 -0.00088 -3.14150 0.00037 3.14114 0.00072 -0.00007 3.14159 0.00066 -3.14122 -3.14110 0.00020 3.14107 -0.00059 -0.00036 3.14116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002383 0.000681 0.008852 0.003022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.166150e-05 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 7 7 9 10 10 10 7 8 6 10 6 8 6 9 8 9 11 12 13 14 1.9438 1.8043 1.8058 1.8736 1.3651 1.3452 1.3719 1.3565 1.4156 1.4205 1.0939 1.0997 1.0997 1.1023 -DE/DX = -0.0024|-DE/DX = 0.0018|-DE/DX = -0.0006|-DE/DX = 0.0019|-DE/DX = 0.0002|-DE/DX = -0.0018|-DE/DX = -0.0016|-DE/DX = 0.0009|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0007 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 6 6 6 3 3 4 1 1 8 2 2 4 5 5 7 3 3 3 12 12 13 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 8 9 4 5 5 8 9 9 4 7 7 7 11 11 12 13 14 13 14 14 100.4182 117.7665 116.0452 119.5127 115.1806 125.3067 123.9078 119.7055 116.3867 116.7705 121.4459 121.7836 122.7113 117.0647 120.224 110.3055 110.2705 105.4795 109.5759 110.5716 110.58 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = 0.0005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 10 10 6 6 6 8 8 6 6 9 9 6 6 1 1 9 9 1 1 8 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 6 6 10 10 10 6 6 8 8 6 6 9 9 8 8 8 8 9 9 9 4 5 12 13 14 3 5 2 7 3 4 7 11 2 4 2 4 5 11 5 -0.221 179.7444 60.7907 -60.374 -179.7874 -180.0273 0.011 -179.9833 -0.0188 180.0367 -0.0001 -0.003 179.9901 0.0102 -179.9526 -180.0215 0.0157 179.9654 -0.0274 -0.0044 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.48889999999994 AuxInfo=1/0/N:10,9,7,8,6,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:14BrClSN2N2C3C3C3C3CHHHH/rB:;;;;s3s4s5;s1;s2s4s7;s5s7;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.365220 0.000000 6.345433 5.297301 0.000000 4.175803 2.611592 2.696538 0.000000 4.130881 4.484491 2.638572 2.429187 0.000000 4.601066 3.878192 1.746332 1.365035 1.370817 0.000000 1.879606 2.733446 4.467963 2.418899 2.421160 2.722427 0.000000 2.907304 1.710520 3.944719 1.361191 2.775347 2.324580 1.407176 0.000000 2.850718 4.012911 3.896608 2.769691 1.352162 2.319491 1.414532 2.406698 0.000000 7.063500 5.111900 1.797097 2.909614 4.067176 2.792052 5.238126 4.260827 5.106464 0.000000 2.987372 4.926639 4.729365 3.870784 2.091334 3.308425 2.199091 3.423312 1.101655 6.094890 0.000000 6.922446 4.742050 2.436441 2.834583 4.328549 3.023101 5.173951 4.090134 5.220916 1.099740 6.246544 0.000000 6.923884 4.742619 2.436783 2.835433 4.329869 3.024170 5.175156 4.090964 5.222254 1.099724 6.247991 1.766803 0.000000 8.138950 6.183806 2.376497 4.001590 4.924227 3.747046 6.297580 5.356343 6.062148 1.098166 6.998986 1.786217 1.786058 0.000000 1.5027792 0.3641739 0.2936729 -10.01643 -9.99103 -9.98428 -9.92761 -9.21745 -7.71857 -7.04299 -7.02982 -7.02803 -5.74174 -5.73511 -5.72837 -0.95298 -0.87249 -0.83173 -0.79721 -0.77087 -0.70987 -0.64273 -0.61791 -0.57714 -0.51844 -0.48308 -0.43278 -0.43075 -0.41958 -0.41145 -0.39339 -0.37596 -0.35532 -0.33172 -0.31522 -0.30239 -0.28729 -0.28282 -0.27885 -0.26345 -0.22929 -0.21581 -0.10252 -0.08430 -0.05794 -0.00049 0.01869 0.03320 0.04318 0.04491 0.05094 0.05139 0.11679 0.12808 0.15485 0.15540 0.16217 0.18898 0.19917 0.23148 0.23273 0.23827 0.25710 0.26210 0.28909 0.31126 0.31238 0.33614 0.34387 0.35424 0.37320 0.38248 0.39058 0.40726 0.43944 0.44269 0.44960 0.48029 0.49966 0.52518 0.53620 0.53868 0.58704 0.59046 0.61379 0.65795 0.65998 0.67882 0.69466 0.69779 0.73303 0.78180 0.80676 0.85204 0.87865 0.90673 0.93417 0.98601 1.04574 1.07802 1.11402 1.18932 1.20359 1.37641 1.42617 5.09941 5.11119 5.19764 5.84742 5.87172 5.88474 7.35902 7.86608 8.90972 22.30663 22.41602 22.50930 22.54351 22.63188 31.47450 31.50524 191.66219 217.78821 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 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 -100.73644 -88.11475 -14.04136 -14.03425 -10.03041 -10.01643 -9.99103 -9.98428 -9.92761 -9.21745 -7.71857 -7.04299 -7.02982 -7.02803 -5.74174 -5.73511 -5.72837 -0.95298 -0.87249 -0.83173 -0.79721 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0.00005 -0.02080 0.00007 0.00000 -0.00003 -0.00440 -0.02694 -0.00089 0.00008 0.03317 -0.06572 -0.01149 0.00055 -0.09267 -0.01348 0.00051 0.04889 0.12885 0.00318 -0.01057 -0.00014 0.01894 -0.03296 0.00002 -0.00685 0.13651 0.06244 0.00030 0.04381 0.00003 -0.03804 0.00328 0.01525 -0.04481 -0.00009 0.02752 0.00017 -0.05108 0.06376 -0.06979 -0.02478 0.00010 -0.01654 -0.12469 0.00009 -0.00899 0.01324 -0.00002 -0.00008 0.05588 0.17802 0.11660 -0.06379 0.07433 -0.00361 0.02115 0.37461 -0.05731 -0.40005 0.00097 -0.93930 -0.34462 -0.51914 -0.80214 -0.05029 -0.09152 0.00001 0.00776 -0.00105 0.00001 0.00369 0.00003 0.01717 0.00633 0.01076 0.00060 -0.00077 -0.00106 0.01901 0.00058 0.00071 -0.00174 0.00309 0.00240 0.00004 -0.00005 -0.00140 0.00057 0.00022 0.00012 -0.00009 0.00026 0.00297 0.00101 -0.00064 0.00000 0.00000 -0.00012 -0.00030 0.00007 0.00000 -0.00413 0.00262 0.00058 0.00405 -0.00217 0.00217 -0.00007 0.00318 -0.02834 -0.00020 0.00992 -0.00004 0.01667 0.01921 -0.07210 0.00012 0.18869 -0.00006 0.00004 -0.04438 -0.02742 0.00003 0.01702 -0.00359 0.00005 -0.05791 0.00005 0.00004 -0.00011 -0.04776 -0.06475 -0.14641 0.00036 0.03837 -0.21531 -0.00637 0.00037 -1.21721 -0.00012 0.00388 0.46572 1.51103 0.13915 -0.64183 0.00096 -0.63715 0.02974 0.00047 0.15014 0.99100 0.25984 0.00212 1.05957 0.00129 -0.26437 -0.15588 0.53326 -0.28569 -0.00038 0.32507 0.00192 -0.66128 0.48019 -0.21186 0.36508 0.00118 -0.48186 -0.27911 0.00089 -0.29476 0.45735 -0.00558 0.00028 0.59604 0.48965 0.58033 -0.32302 -0.32160 0.83101 0.23748 -0.99224 0.37686 0.79913 -0.00138 2.13802 0.48994 0.82604 1.39618 0.06899 0.63103 -0.00002 -0.01644 0.01332 -0.00003 -0.01934 0.00274 0.02728 -0.08760 -0.06668 -0.01138 -0.00299 0.01105 -0.13239 0.00182 -0.00201 0.05564 0.01052 -0.01582 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 S 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 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 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21458 0.79996 0.91866 1.39049 1.35939 0.14512 0.50751 0.52963 0.00657 0.02130 0.01874 0.74384 1.22400 0.97491 1.00896 1.09984 0.90551 1.80128 1.78581 1.80131 0.22652 0.22792 0.22728 0.91487 0.71653 0.90657 0.85579 0.56112 0.92757 0.74104 1.22736 0.97747 1.00766 1.09361 0.80097 1.79128 1.79627 1.80945 0.21147 0.21034 0.20895 0.61563 0.68530 0.84314 0.30548 0.42719 0.87454 1.15972 0.83032 0.88411 0.72796 0.97319 1.08310 0.88264 -0.04433 0.12825 0.28940 1.15975 0.83032 0.89124 0.73041 0.97168 1.10365 0.85300 -0.05407 0.19084 0.27751 1.17437 0.81424 0.77876 0.51489 0.91206 0.86612 0.80151 0.03832 0.26083 0.24433 1.17437 0.81408 0.74255 0.59135 0.80645 0.92854 0.85837 -0.07809 -0.02837 0.28429 1.17435 0.81404 0.76329 0.54256 0.89570 0.86295 0.82139 0.04959 0.03998 0.21700 1.17446 0.81406 0.77612 0.46694 0.87896 0.95605 0.73830 0.08944 0.15138 0.18362 1.17417 0.81435 0.72599 0.81348 0.94098 0.83268 0.97016 0.21560 0.11381 0.26724 0.50780 0.22203 0.50433 0.21175 0.50434 0.21173 0.50536 0.23757 0.2782 -0.8578 -0.0740 0.9048 -73.6700 -83.7811 -81.7820 -8.4177 -1.0353 0.4076 6.0744 -4.0368 -2.0376 -8.4177 -1.0353 0.4076 79.1677 22.5144 24.7475 7.3658 -7.4894 5.2630 19.3731 6.1959 9.3450 0.8387 -2432.6836 -847.5841 -116.5157 -123.5075 35.3549 -74.2928 -23.1133 59.6912 -24.6659 -583.4683 -480.1441 -164.2282 -1.9766 19.2532 -21.7758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.48889999999994 AuxInfo=1/0/N:10,9,7,8,6,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:14BrClSN2N2C3C3C3C3CHHHH/rB:;;;;s3s4s5;s1;s2s4s7;s5s7;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.442065 0.000000 6.474205 5.422850 0.000000 4.230133 2.692798 2.748286 0.000000 4.209741 4.588818 2.692748 2.431113 0.000000 4.669742 3.968750 1.805777 1.365118 1.371868 0.000000 1.943833 2.815008 4.532089 2.412349 2.437309 2.726762 0.000000 2.975333 1.804255 3.991166 1.345167 2.785564 2.320342 1.415619 0.000000 2.921090 4.103068 3.952696 2.758450 1.356514 2.314384 1.420471 2.410199 0.000000 7.112174 5.101164 1.873575 2.892140 4.117722 2.827492 5.235444 4.219350 5.130599 0.000000 3.027034 4.996676 4.787096 3.852239 2.094576 3.302200 2.186068 3.414748 1.093949 6.128634 0.000000 6.921927 4.701579 2.479818 2.788559 4.327465 3.015868 5.124940 4.013544 5.192249 1.099664 6.221634 0.000000 6.914368 4.697991 2.479353 2.784926 4.321387 3.011495 5.118183 4.008468 5.185142 1.099680 6.213961 1.796915 0.000000 8.194531 6.172020 2.414042 3.986575 4.976083 3.778536 6.300235 5.318992 6.091897 1.102255 7.042711 1.809984 1.810090 0.000000 1.4317037 0.3541763 0.2844563 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= 123 123 123 123 123 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 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= 2850 NPrTT= 13571 LenC2= 2664 LenP2D= 8937. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 2.38D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 123 123 123 123 123 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -1173.17485739112 -1173.15637004543 0.018487345688 -1173.31158435142 -0.155214305988 -1173.30644057146 0.005143779955 -1173.32900771652 -0.022567145053 -1173.33681694447 -0.007809227953 -1173.33696216928 -0.000145224810 -1173.33696924254 -0.000007073263 -1173.33697011304 -0.000000870495 -1173.33697037820 -0.000000265162 -1173.33697040421 -0.000000026007 -1173.33697040645 -0.000000002243 -1173.33697040656 -0.000000000110 -1173.33697040656 -0.000000000002 -1173.33697040658 -0.000000000018 -1173.33697041 15 1.161208268457e+03 -4.019346190048e+03 1.058977290668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078828. IVT= 66953 IEndB= 66953 NGot= 402653184 MDV= 371574482 LenX= 371574482 LenY= 371558416 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.09435252e-01 -3.37496480e-01 -2.91215505e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 17 16 7 7 6 6 6 6 6 1 1 1 1 -0.023895958 -0.000663396 0.001222183 -0.018657107 -0.039308754 -0.001653791 0.020048733 0.032671317 0.001165738 -0.007003542 0.001330778 0.000506917 0.002527252 0.004658994 0.000210610 -0.021868868 -0.005478602 0.000769889 0.010189307 0.004167916 -0.000224558 0.029029326 0.028691754 0.000329152 0.004245214 0.004952600 0.000106168 0.004016010 -0.032705419 -0.002463525 0.001204072 -0.004607153 -0.000385566 -0.000923785 0.001504818 -0.001640612 -0.000803458 0.001312011 0.001940459 0.001892804 0.003473136 0.000116933 0.039308754 0.013362925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1173.34545287179 -1173.34611097362 -0.000658101830 -1173.34600654670 0.000104426912 -1173.34626265784 -0.000256111132 -1173.34627847481 -0.000015816970 -1173.34627877665 -0.000000301849 -1173.34627900174 -0.000000225089 -1173.34627900760 -0.000000005852 -1173.34627901150 -0.000000003906 -1173.34627901180 -0.000000000295 -1173.34627901178 0.000000000012 -1173.34627901182 -0.000000000033 -1173.34627901 12 1.160775958374e+03 -3.999420858730e+03 1.049290171917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078828. IVT= 66953 IEndB= 66953 NGot= 402653184 MDV= 371574482 LenX= 371574482 LenY= 371558416 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= 7875 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 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 -100.730709 -88.118644 -14.049616 -14.041907 -10.038441 -10.025032 -10.000341 -9.989395 -9.932942 -9.209691 -7.719783 -7.035685 -7.022156 -7.020675 -5.743048 -5.737292 -5.729575 -0.957501 -0.868421 -0.819251 -0.783289 -0.757589 -0.709538 -0.640274 -0.621396 -0.582585 -0.518159 -0.480248 -0.432652 -0.423819 -0.414945 -0.407979 -0.392569 -0.370096 -0.349069 -0.329967 -0.318306 -0.299618 -0.287648 -0.287467 -0.276910 -0.265521 -0.235985 -0.220065 -0.106748 -0.091741 -0.080730 -0.031804 -0.007063 0.021568 0.030754 0.042303 0.046794 0.049179 0.108983 0.127081 0.146694 0.153867 0.160129 0.189308 0.197409 0.230174 0.233343 0.241597 0.254995 0.257376 0.286821 0.310321 0.312027 0.325155 0.339801 0.349218 0.368302 0.381381 0.389649 0.402371 0.442399 0.445088 0.447012 0.477197 0.496910 0.516902 0.534116 0.535766 0.582154 0.584744 0.612610 0.654493 0.655253 0.680788 0.686030 0.700281 0.732126 0.775557 0.812515 0.846420 0.870280 0.907351 0.932116 0.977536 1.056106 1.075627 1.107686 1.188213 1.191620 1.372835 1.415703 5.095577 5.105894 5.175739 5.852834 5.875914 5.890013 7.320769 7.626109 8.863706 22.297961 22.406318 22.498947 22.535468 22.619001 31.466829 31.495953 191.639149 217.734306 137.016755 121.096058 22.044543 22.045585 15.956380 15.956405 15.956496 15.954850 15.956071 21.398158 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57.392923 57.382629 80.072067 80.069370 495.216115 561.977087 1.160775958374D+03 PT229.600S Sun Mar 4 16:53:24 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl S N N C C C C C H H H H 0.088052 0.090339 0.372840 0.085642 0.045668 -0.405425 -0.093551 -0.180843 -0.229341 -0.868465 0.270161 0.283923 0.283928 0.257071 0.00000 -10.02503 -10.00034 -9.98940 -9.93294 -9.20969 -7.71978 -7.03568 -7.02216 -7.02068 -5.74305 -5.73729 -5.72957 -0.95750 -0.86842 -0.81925 -0.78329 -0.75759 -0.70954 -0.64027 -0.62140 -0.58258 -0.51816 -0.48025 -0.43265 -0.42382 -0.41494 -0.40798 -0.39257 -0.37010 -0.34907 -0.32997 -0.31831 -0.29962 -0.28765 -0.28747 -0.27691 -0.26552 -0.23599 -0.22006 -0.10675 -0.09174 -0.08073 -0.03180 -0.00706 0.02157 0.03075 0.04230 0.04679 0.04918 0.10898 0.12708 0.14669 0.15387 0.16013 0.18931 0.19741 0.23017 0.23334 0.24160 0.25499 0.25738 0.28682 0.31032 0.31203 0.32516 0.33980 0.34922 0.36830 0.38138 0.38965 0.40237 0.44240 0.44509 0.44701 0.47720 0.49691 0.51690 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0.00005 0.00000 -0.00010 -0.00015 0.00017 0.00000 -0.00393 -0.00182 0.00027 -0.00368 0.00061 -0.00007 0.00124 -0.00452 -0.02828 -0.00179 0.00504 -0.00027 0.03269 0.05015 -0.06363 0.00028 0.19192 0.00021 -0.00030 0.02916 -0.00872 -0.00056 0.02201 -0.00855 -0.00002 -0.05903 -0.00020 -0.00007 0.00049 0.05181 -0.07113 -0.07708 -0.13098 -0.00063 -0.06469 0.02616 0.00024 -1.03164 -0.16716 0.44403 0.00710 1.67720 0.36887 -0.54308 0.01303 0.55567 -0.14722 -0.00279 0.16375 0.88238 -0.00298 0.40345 1.10308 -0.00096 -0.25118 -0.13474 0.16818 -0.45272 0.00181 0.51794 0.00114 -0.40162 0.37466 0.22615 0.43658 -0.01742 -0.41657 0.27564 -0.00745 0.18962 0.49034 -0.02980 0.00475 0.38244 -0.76668 0.39424 -0.35484 -0.38094 0.81227 0.30934 -0.93665 0.37849 0.75024 -0.01165 2.06643 0.46367 0.87494 1.50232 0.07337 0.59102 -0.00009 -0.03000 0.00623 -0.00013 -0.02017 -0.00430 0.01554 -0.08573 -0.07110 -0.00830 -0.00027 0.00613 -0.12374 -0.00124 -0.00107 0.05271 0.01109 -0.01597 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 S 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 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 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21664 0.79169 0.90142 1.38893 1.36039 0.15674 0.51856 0.53804 0.00591 0.02144 0.01939 0.74386 1.22397 0.97519 1.00933 1.09964 0.91159 1.80089 1.78460 1.80152 0.22696 0.22855 0.22759 0.90501 0.69414 0.90534 0.88029 0.59691 0.94785 0.74108 1.22729 0.97839 1.00724 1.09617 0.83015 1.79010 1.79481 1.80972 0.21196 0.21095 0.20923 0.59539 0.66028 0.84195 0.33407 0.45073 0.89785 1.15967 0.83037 0.88254 0.71814 0.98751 1.07999 0.88455 -0.05473 0.11262 0.28945 1.15979 0.83028 0.89419 0.73837 0.96415 1.10391 0.85026 -0.05974 0.19293 0.27739 1.17443 0.81425 0.77420 0.53481 0.89809 0.85693 0.79234 0.04745 0.24916 0.24120 1.17446 0.81408 0.74389 0.60199 0.78652 0.91912 0.84637 -0.03864 -0.05420 0.27590 1.17444 0.81406 0.75745 0.59053 0.89001 0.83465 0.80752 0.04806 0.04025 0.21275 1.17447 0.81407 0.77774 0.46789 0.87914 0.95622 0.73745 0.07746 0.15815 0.18755 1.17427 0.81433 0.72760 0.81671 0.93908 0.79025 0.96735 0.21348 0.12366 0.26131 0.51039 0.21511 0.50447 0.21164 0.50445 0.21170 0.50489 0.24571 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl S N N C C C C C H H H H 0.080866 0.036766 0.312625 0.109894 0.048466 -0.382875 -0.069498 -0.169731 -0.230125 -0.828032 0.274502 0.283888 0.283850 0.249404 0.00000 1.75240836e-01 -2.16473152e-01 -2.09293006e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4454 -0.5502 -0.0532 0.7099 -74.2904 -84.2943 -82.1314 -8.8754 -1.0607 0.3850 5.9483 -4.0556 -1.8927 -8.8754 -1.0607 0.3850 75.2166 24.4932 25.1870 7.9819 -6.0828 5.7369 18.8427 6.5115 9.5341 0.8950 -2486.6902 -893.1378 -118.0199 -136.5724 36.9263 -89.9397 -24.1912 61.9152 -25.5512 -601.8056 -492.5773 -171.9434 -2.4785 19.8259 -27.4984 0 -1173.346279 5.368E-9 0.001338 4.4224283,-3.0152217,-1.4072066,-6.5986113,-0.7886375,0.2862288 C01 [X(C5H4Br1Cl1N2S1)] 0.1752408 -0.2164732 -0.0209293 @ 0.002373787 0.000193689 -0.000109656 -0.000892704 -0.001621849 -0.000056050 -0.001316243 0.001704897 0.000180684 -0.002332277 -0.000274426 0.000081181 0.001362986 -0.001436684 -0.000206886 0.000683594 0.001567573 0.000112738 -0.003119098 -0.001244865 0.000090096 0.003272465 0.002978285 0.000066229 -0.000857514 -0.000635492 -0.000004541 0.001466277 -0.003550678 -0.000340487 0.000120542 0.000467456 0.000012261 -0.000029464 0.000735216 0.000302453 -0.000030104 0.000766214 -0.000186583 -0.000702248 0.000350664 0.000058558 235.48889999999994 AuxInfo=1/0/N:10,9,7,8,6,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:14BrClSN2N2C3C3C3C3CHHHH/rB:;;;;s3s4s5;s1;s2s4s7;s5s7;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000265881 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H4BrClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.48889999999994 0 1 AuxInfo=1/0/N:10,9,7,8,6,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:14BrClSN2N2C3C3C3C3CHHHH/rB:;;;;s3s4s5;s1;s2s4s7;s5s7;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11565.inp" -scrdir="/scratch/" chk=000265881-Freq.chk nprocshared=4 mem=3GB #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 000265881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 35 32 14 14 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 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| 0.003528 0.001336 0.010003 0.004865 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.742383e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 616.0084515911 125 275 125 44 44 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 0 235.48889999999994 AuxInfo=1/0/N:10,9,7,8,6,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:14BrClSN2N2C3C3C3C3CHHHH/rB:;;;;s3s4s5;s1;s2s4s7;s5s7;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.442064 0.000000 6.474205 5.422850 0.000000 4.230133 2.692798 2.748286 0.000000 4.209741 4.588818 2.692748 2.431113 0.000000 4.669742 3.968749 1.805778 1.365118 1.371868 0.000000 1.943833 2.815008 4.532088 2.412349 2.437309 2.726761 0.000000 2.975332 1.804255 3.991166 1.345167 2.785565 2.320342 1.415619 0.000000 2.921090 4.103067 3.952696 2.758449 1.356514 2.314383 1.420470 2.410199 0.000000 7.112175 5.101164 1.873575 2.892140 4.117722 2.827493 5.235444 4.219351 5.130599 0.000000 3.027035 4.996676 4.787096 3.852239 2.094576 3.302199 2.186068 3.414748 1.093950 6.128634 0.000000 6.921927 4.701579 2.479819 2.788560 4.327466 3.015869 5.124940 4.013544 5.192249 1.099664 6.221635 0.000000 6.914369 4.697991 2.479353 2.784926 4.321387 3.011496 5.118183 4.008468 5.185142 1.099680 6.213962 1.796916 0.000000 8.194531 6.172021 2.414043 3.986576 4.976083 3.778537 6.300235 5.318992 6.091897 1.102255 7.042712 1.809985 1.810090 0.000000 C5H4BrClN2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.48889999999994 AuxInfo=1/0/N:10,9,7,8,6,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:14BrClSN2N2C3C3C3C3CHHHH/rB:;;;;s3s4s5;s1;s2s4s7;s5s7;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; 1.4317040 0.3541763 0.2844563 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= 2850 NPrTT= 13571 LenC2= 2664 LenP2D= 8937. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 2.38D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 123 123 123 123 123 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -1173.19142455285 -1173.14170244830 0.049722104543 -1173.31447339560 -0.172770947291 -1173.29794585369 0.016527541901 -1173.33683017071 -0.038884317017 -1173.34598451035 -0.009154339644 -1173.34624469453 -0.000260184176 -1173.34626411376 -0.000019419227 -1173.34626587781 -0.000001764057 -1173.34626625244 -0.000000374630 -1173.34626635330 -0.000000100861 -1173.34626635791 -0.000000004605 -1173.34626635870 -0.000000000791 -1173.34626635874 -0.000000000036 -1173.34626635875 -0.000000000010 -1173.34626635875 0.000000000000 -1173.34626636 16 1.160775924885e+03 -3.999420654586e+03 1.049290011751e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079028. IVT= 67153 IEndB= 67153 NGot= 402653184 MDV= 371574282 LenX= 371574282 LenY= 371558216 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= 7875 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= 402652915 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32016406. 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= 7875 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. 43 vectors produced by pass 0 Test12= 7.92D-15 2.22D-09 XBig12= 4.67D+02 1.62D+01. AX will form 43 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.92D-15 2.22D-09 XBig12= 9.49D+01 2.19D+00. 42 vectors produced by pass 2 Test12= 7.92D-15 2.22D-09 XBig12= 1.41D+00 2.51D-01. 42 vectors produced by pass 3 Test12= 7.92D-15 2.22D-09 XBig12= 2.49D-03 8.40D-03. 38 vectors produced by pass 4 Test12= 7.92D-15 2.22D-09 XBig12= 1.02D-06 1.54D-04. 13 vectors produced by pass 5 Test12= 7.92D-15 2.22D-09 XBig12= 1.30D-10 2.72D-06. 2 vectors produced by pass 6 Test12= 7.92D-15 2.22D-09 XBig12= 2.58D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 222 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.423 1.914 110.225 0.004 0.023 42.792 364.752 20.610 234.618 0.071 0.049 62.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT334.300S Sun Mar 4 16:55:07 2018 -100.73071 -88.11865 -14.04962 -14.04191 -10.03844 -10.02503 -10.00034 -9.98940 -9.93294 -9.20969 -7.71979 -7.03569 -7.02216 -7.02068 -5.74305 -5.73730 -5.72958 -0.95750 -0.86842 -0.81925 -0.78329 -0.75759 -0.70954 -0.64027 -0.62140 -0.58259 -0.51816 -0.48025 -0.43265 -0.42382 -0.41495 -0.40798 -0.39257 -0.37010 -0.34907 -0.32997 -0.31831 -0.29962 -0.28765 -0.28747 -0.27691 -0.26552 -0.23599 -0.22007 -0.10675 -0.09174 -0.08073 -0.03181 -0.00706 0.02157 0.03076 0.04229 0.04681 0.04920 0.10898 0.12708 0.14670 0.15387 0.16013 0.18931 0.19741 0.23016 0.23334 0.24160 0.25498 0.25737 0.28683 0.31033 0.31203 0.32517 0.33980 0.34922 0.36829 0.38138 0.38965 0.40238 0.44239 0.44508 0.44699 0.47719 0.49691 0.51690 0.53411 0.53576 0.58215 0.58472 0.61261 0.65450 0.65526 0.68079 0.68602 0.70028 0.73214 0.77556 0.81251 0.84643 0.87026 0.90735 0.93212 0.97753 1.05611 1.07563 1.10769 1.18821 1.19162 1.37283 1.41569 5.09557 5.10589 5.17572 5.85285 5.87593 5.89002 7.32075 7.62610 8.86371 22.29796 22.40632 22.49895 22.53547 22.61900 31.46683 31.49595 191.63914 217.73431 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl S N N C C C C C H H H H 0.080854 0.036778 0.312574 0.109940 0.048466 -0.382873 -0.069451 -0.169772 -0.230141 -0.828007 0.274508 0.283883 0.283842 0.249399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Cl S N N C C C C C 0.080854 0.036778 0.312574 0.109940 0.048466 -0.382873 -0.069451 -0.169772 0.044367 -0.010883 0.00000 -1.73187241e-01 2.19062846e-01 3.31758628e-03 1.92423220e+02 1.91436000e+00 1.10225324e+02 4.30320944e-03 2.34058734e-02 4.27918943e+01 -3.8434 -0.0020 -0.0018 0.0016 6.8593 7.7959 48.6354 96.2002 132.7927 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 48.5959 96.1809 132.7912 142.0270 150.0094 167.5127 220.7416 279.4892 307.8791 377.3486 423.2535 434.2628 508.3898 606.7700 650.2231 676.5556 757.8193 773.2325 922.0948 946.7966 985.9058 1001.0696 1153.0012 1172.4796 1220.6781 1260.1304 1354.7367 1364.3584 1439.0446 1440.1032 1454.1227 1502.7608 3017.2400 3138.3275 3146.2228 3164.7294 5.3120 5.1271 5.1382 1.1548 17.6543 5.6987 10.4845 11.0008 7.4799 15.9733 8.2656 3.8387 12.7019 11.2569 8.8343 7.8323 9.3783 10.9654 1.4301 11.9364 1.1818 1.2745 6.0562 3.7664 8.2828 11.0050 1.4534 1.3527 5.9704 1.0514 1.0964 7.5712 1.0291 1.1036 1.1052 1.0936 0.0074 0.0279 0.0534 0.0137 0.2341 0.0942 0.3010 0.5063 0.4177 1.3401 0.8724 0.4265 1.9342 2.4418 2.2006 2.1123 3.1733 3.8627 0.7164 6.3043 0.6768 0.7525 4.7436 3.0506 7.2716 10.2961 1.5716 1.4836 7.2845 1.2848 1.3659 10.0738 5.5199 6.4040 6.4459 6.4534 1.7372 1.4764 1.9888 0.2609 0.0921 0.1342 1.2658 0.7266 0.9803 0.6002 12.2094 3.6880 28.4450 0.4555 14.2228 9.2098 4.6510 48.2122 9.0768 24.5831 7.7218 3.6663 21.5260 190.4636 132.4248 2.8505 200.0947 131.4665 154.0375 16.0727 36.3642 128.1336 16.7627 8.7852 9.3940 4.6023 35 17 16 7 7 6 6 6 6 6 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.14 0.00 0.00 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0.00 0.00 -0.01 0.00 0.00 -0.29 -0.01 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 0.04 0.01 0.00 0.00 0.02 0.09 0.00 0.01 -0.11 0.00 -0.28 0.31 0.00 0.20 0.09 0.00 0.07 0.02 0.00 -0.09 -0.23 0.00 -0.18 -0.10 0.00 0.21 -0.39 0.00 -0.08 0.28 0.00 0.10 -0.46 0.00 0.00 0.19 -0.02 0.00 0.19 0.02 -0.08 0.26 0.00 0.00 0.00 0.00 0.01 0.04 0.00 -0.11 0.25 0.00 -0.12 0.11 0.00 0.11 0.05 0.00 0.02 -0.01 0.00 -0.01 -0.09 0.00 -0.08 -0.06 0.00 0.13 -0.16 0.00 0.17 -0.52 0.00 0.08 -0.19 0.00 0.00 -0.32 0.04 0.00 -0.31 -0.04 0.17 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.33 0.00 0.00 0.32 0.00 0.00 -0.52 0.00 0.00 0.29 0.00 0.00 -0.34 0.00 0.00 -0.21 0.00 0.00 0.01 0.00 0.00 -0.53 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.00 0.05 0.08 0.00 0.12 0.01 0.00 -0.12 -0.35 0.00 0.07 0.46 0.00 -0.33 -0.09 0.00 0.27 -0.09 0.00 -0.21 -0.39 0.00 0.01 0.14 0.00 0.01 0.03 0.00 -0.37 -0.08 0.00 -0.08 0.08 -0.01 -0.08 0.08 0.01 0.01 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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