Gaussian 09 GINC-KIMIK2132 CBGUSER 000087792 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.02189999999996 0 1 AuxInfo=1/0/N:5,8,7,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:11BrSO1C3C3C3C3C3HHH/rB:;;s2;s4;s1s5;s2s6;s3s4;s5;s7;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10923.inp" -scrdir="/scratch/" chk=000087792.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000087792 1 2 3 4 5 6 7 8 9 10 11 79 32 16 12 12 12 12 12 1 1 1 78.9183361 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 4 4 5 5 6 7 8 6 4 7 8 5 8 6 9 7 10 11 1.8824 1.7124 1.7124 1.2493 1.3775 1.4271 1.4249 1.0834 1.3775 1.0813 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 5 4 4 6 1 1 5 2 2 6 3 3 4 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 7 5 8 8 6 9 9 5 7 7 6 10 10 4 11 11 91.8025 112.0414 119.1524 128.8061 112.0605 123.2585 124.6811 122.5896 125.3561 112.0542 112.0413 119.9537 128.005 124.1274 118.413 117.4596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 2 2 8 8 2 2 5 5 4 4 9 9 1 1 5 5 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 4 4 7 7 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 5 8 6 10 6 9 6 9 3 11 3 11 1 7 1 7 2 10 2 10 0.0005 179.9476 -0.0052 179.9644 0.0041 -179.9953 -179.9366 0.064 -179.9588 0.0461 -0.0218 179.9831 -179.8879 -0.0081 0.1115 179.9913 179.8843 -0.0823 0.0085 -179.9581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 11 11 11 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= 1653 NPrTT= 8036 LenC2= 1610 LenP2D= 5868. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 95 RedAO= T EigKep= 2.02D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01730 0.01730 0.01823 0.01890 0.02013 0.02086 0.02154 0.02210 0.15093 0.16000 0.16288 0.17873 0.21041 0.22501 0.23743 0.23991 0.25204 0.25979 0.33374 0.33463 0.35616 0.35886 0.41076 0.42261 0.46371 0.52798 0.84984 RFO step: Lambda=-4.30226057D-05 EMin= 1.72981249D-02 1 2 3 0.00259164 0.00000705 0.00000000 0.00000549 0.00000174 0.00000174 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.66874 3.42228 3.36006 2.38740 2.64317 2.77195 2.70668 2.06335 2.63270 2.05641 2.11527 1.57524 1.94322 2.10658 2.23338 1.96280 2.13872 2.18166 2.14314 2.14239 1.99766 1.94586 2.09964 2.23769 2.15501 2.11912 2.00905 0.00004 3.14153 -0.00003 -3.14132 -0.00003 3.14143 -3.14152 -0.00006 -3.14157 0.00022 -0.00010 -3.14149 3.14116 0.00001 -0.00029 -3.14144 -3.14113 0.00013 0.00002 3.14128 -0.00009 0.00228 0.00169 -0.00160 -0.00160 -0.00045 -0.00057 -0.00028 -0.00223 -0.00032 -0.00083 -0.00074 -0.00044 -0.00055 0.00100 0.00057 -0.00049 -0.00008 0.00016 -0.00089 0.00072 -0.00011 -0.00054 0.00065 -0.00034 -0.00030 0.00065 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00328 0.01221 0.00827 -0.00021 -0.00073 0.00210 -0.00234 0.00052 -0.00232 0.00040 0.00027 -0.00282 -0.00067 0.00063 0.00004 0.00028 -0.00130 0.00102 0.00027 -0.00472 0.00445 -0.00123 -0.00032 0.00155 -0.00325 0.00467 -0.00143 -0.00001 0.00014 -0.00001 0.00009 0.00002 0.00000 -0.00013 -0.00016 -0.00014 -0.00008 0.00003 0.00009 -0.00031 -0.00004 -0.00029 -0.00001 0.00031 0.00019 0.00003 -0.00009 -0.00085 0.00163 0.00159 -0.00173 -0.00271 -0.00177 0.00020 -0.00112 -0.00320 -0.00119 -0.00273 -0.00015 -0.00159 -0.00284 0.00443 0.00214 -0.00190 -0.00023 0.00119 -0.00072 -0.00047 0.00008 -0.00380 0.00372 0.00060 -0.00543 0.00484 -0.00006 0.00010 0.00007 -0.00040 0.00004 0.00032 -0.00013 0.00014 0.00044 -0.00066 0.00063 -0.00047 0.00065 0.00001 0.00037 -0.00027 -0.00070 -0.00019 -0.00006 0.00045 0.00243 0.01384 0.00986 -0.00194 -0.00344 0.00033 -0.00214 -0.00059 -0.00552 -0.00080 -0.00246 -0.00297 -0.00226 -0.00221 0.00447 0.00241 -0.00320 0.00079 0.00146 -0.00544 0.00398 -0.00115 -0.00412 0.00527 -0.00265 -0.00076 0.00341 -0.00007 0.00023 0.00005 -0.00031 0.00006 0.00032 -0.00027 -0.00001 0.00029 -0.00074 0.00065 -0.00038 0.00034 -0.00002 0.00008 -0.00028 -0.00039 0.00000 -0.00003 0.00037 3.67117 3.43612 3.36992 2.38546 2.63972 2.77228 2.70454 2.06276 2.62718 2.05561 2.11281 1.57226 1.94096 2.10438 2.23785 1.96522 2.13552 2.18245 2.14460 2.13695 2.00163 1.94471 2.09552 2.24296 2.15236 2.11837 2.01246 -0.00003 -3.14142 0.00002 3.14156 0.00003 -3.14144 3.14140 -0.00007 -3.14128 -0.00052 0.00055 3.14131 3.14150 -0.00001 -0.00021 3.14146 -3.14153 0.00013 -0.00001 -3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002276 0.000727 0.007491 0.002590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.886357e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 4 4 5 5 6 7 8 6 4 7 8 5 8 6 9 7 10 11 1.9414 1.811 1.7781 1.2634 1.3987 1.4669 1.4323 1.0919 1.3932 1.0882 1.1194 -DE/DX = -0.0001|-DE/DX = 0.0023|-DE/DX = 0.0017|-DE/DX = -0.0016|-DE/DX = -0.0016|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0022|-DE/DX = -0.0003|-DE/DX = -0.0008 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 4 2 2 5 4 4 6 1 1 5 2 2 6 3 3 4 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 7 5 8 8 6 9 9 5 7 7 6 10 10 4 11 11 90.2545 111.3385 120.6983 127.9632 112.4602 122.5398 125.0 122.7927 122.7501 114.4573 111.4895 120.3005 128.21 123.4731 121.4167 115.1102 -DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.001|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 7 7 4 4 2 2 8 8 2 2 5 5 4 4 9 9 1 1 5 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 4 4 7 7 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 5 8 6 10 6 9 6 9 3 11 3 11 1 7 1 7 2 10 2 0.0021 -180.0037 -0.0017 180.0156 -0.0019 -180.0096 180.0044 -0.0033 -179.9989 0.0125 -0.0057 180.0057 179.9753 0.0006 -0.0168 180.0085 -179.9737 0.0072 0.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.02189999999996 AuxInfo=1/0/N:5,8,7,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:11BrSO1C3C3C3C3C3HHH/rB:;;s2;s4;s1s5;s2s6;s3s4;s5;s7;s8;/rC:;;;;;;;;;;; 0.000000 4.406659 0.000000 5.846520 3.895301 0.000000 4.115050 1.712368 2.365996 0.000000 2.909124 2.569077 2.991551 1.377513 0.000000 1.882389 2.569165 4.371539 2.324266 1.424880 0.000000 2.905515 1.712441 4.810056 2.459499 2.324207 1.377545 0.000000 5.422579 2.711055 1.249278 1.427135 2.529477 3.714492 3.848136 0.000000 3.133313 3.612547 2.865001 2.169863 1.083427 2.227311 3.353403 2.873453 0.000000 3.206213 2.439385 5.873718 3.511734 3.371651 2.213824 1.081265 4.867082 4.361503 0.000000 6.284888 2.817972 2.022839 2.169892 3.471593 4.476161 4.299909 1.103957 3.948444 5.210725 0.000000 2.5445426 0.5870427 0.4769965 -9.95671 -9.94457 -7.76132 -5.78262 -5.77735 -5.77316 -0.96964 -0.87736 -0.79467 -0.71774 -0.70473 -0.60869 -0.54446 -0.51603 -0.47171 -0.43363 -0.40502 -0.40096 -0.39263 -0.36662 -0.35559 -0.34785 -0.30702 -0.27553 -0.25536 -0.23817 -0.21792 -0.11950 -0.05406 -0.04168 -0.00552 0.01807 0.03290 0.04819 0.05020 0.06451 0.10961 0.12465 0.14355 0.16360 0.21925 0.23551 0.25514 0.25855 0.28829 0.29493 0.29558 0.32877 0.34782 0.35337 0.37107 0.38567 0.39803 0.41666 0.42420 0.45279 0.45441 0.45826 0.47118 0.49472 0.53740 0.54030 0.61192 0.61904 0.64938 0.71148 0.71590 0.73508 0.79117 0.87422 0.88498 0.90357 0.92913 0.99133 1.14942 1.19511 1.28901 1.63345 5.04693 5.08486 5.20945 7.38121 7.92075 22.27425 22.41707 22.55024 22.60594 22.70515 41.50604 191.68250 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 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 -88.15592 -18.76991 -9.99809 -9.98349 -9.96265 -9.95671 -9.94457 -7.76132 -5.78262 -5.77735 -5.77316 -0.96964 -0.87736 -0.79467 -0.71774 -0.70473 -0.60869 -0.54446 -0.51603 -0.47171 -0.43363 -0.40502 -0.40096 -0.39263 -0.36662 -0.35559 -0.34785 -0.30702 -0.27553 -0.25536 -0.23817 -0.21792 -0.11950 -0.05406 -0.04168 -0.00552 0.01807 0.03290 0.04819 0.05020 0.06451 0.10961 0.12465 0.14355 0.16360 0.21925 0.23551 0.25514 0.25855 0.28829 0.29493 0.29558 0.32877 0.34782 0.35337 0.37107 0.38567 0.39803 0.41666 0.42420 0.45279 0.45441 0.45826 0.47118 0.49472 0.53740 0.54030 0.61192 0.61904 0.64938 0.71148 0.71590 0.73508 0.79117 0.87422 0.88498 0.90357 0.92913 0.99133 1.14942 1.19511 1.28901 1.63345 5.04693 5.08486 5.20945 7.38121 7.92075 22.27425 22.41707 22.55024 22.60594 22.70515 41.50604 191.68250 -0.00003 0.00002 -0.00022 0.00006 -0.00026 -0.00023 -0.00021 -0.00027 -0.00004 0.00004 0.00000 0.00167 0.08968 0.48200 0.03614 0.30030 0.09433 -0.10958 0.06208 -0.14915 -0.02022 0.00030 0.02930 -0.08648 0.04096 -0.00001 0.01927 0.00001 -0.00124 0.00002 -0.00001 0.00607 0.00000 -0.20344 0.00173 -0.06231 0.00015 0.00491 -0.00010 0.02168 0.00807 0.03815 -0.02828 0.03589 -0.11278 -0.05972 -0.00091 0.00020 -0.07884 -0.00024 0.00536 -0.08811 -0.00025 0.14971 -0.11859 0.02462 -0.00037 0.00034 -0.01733 0.03605 -0.00024 -0.01967 -0.02927 0.06483 0.01017 0.03975 0.00044 -0.00278 0.02795 -0.09105 0.00205 0.12145 -0.07413 -0.02255 0.01656 -0.01660 -0.04979 -0.02762 0.01460 -0.03795 -0.01423 -0.00433 0.00969 -0.00011 0.04687 -0.03439 -0.53174 -2.28212 0.04083 -0.02236 0.01476 0.03032 0.02228 -0.00172 0.00828 -0.00004 -0.00017 0.00128 0.00012 0.00156 0.00028 0.00098 -0.00086 0.00055 -0.00098 0.00000 0.00590 0.02619 0.29766 0.04129 0.25019 0.10603 -0.12542 0.06056 -0.14853 0.02930 0.00038 0.03119 -0.08071 0.04713 0.00001 0.00738 -0.00019 -0.00289 0.00014 -0.00002 0.02833 -0.00001 -0.53877 0.00466 -0.30245 0.00074 0.05704 -0.00109 0.19723 0.09768 0.48830 -0.17472 0.12556 -0.35405 -0.20113 0.07987 0.00021 -0.57894 -0.00237 0.64237 -0.58552 -0.00185 1.15860 -1.40750 -0.13520 -0.00143 0.00270 -0.40354 0.45817 -0.00453 -0.53418 -0.30731 0.35503 -0.31524 0.38218 0.00410 -0.08924 0.55055 -1.01513 0.02823 1.64740 -0.94881 -0.35506 0.16050 -0.17988 -0.60361 -0.73262 0.00465 -0.41855 -0.35866 -0.57808 0.08190 0.00019 -0.01681 0.01583 1.38079 5.34633 -0.13529 0.04323 -0.06807 -0.07164 -0.08818 0.01311 0.00724 0.00001 0.00001 -0.00016 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0.04498 -0.13527 -0.06617 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 11 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21388 0.80235 1.07031 1.23434 1.36845 0.26547 0.40392 0.53608 0.01172 0.01770 0.01692 0.74103 1.22736 0.97739 1.00710 1.09972 0.82124 1.79308 1.79974 1.80534 0.21063 0.20932 0.20926 0.64491 0.73434 0.79529 0.29290 0.44640 0.79589 1.13255 0.85915 0.98111 0.85278 1.29018 1.13204 0.94053 0.39999 0.25058 0.34441 1.17428 0.81398 0.76226 0.51558 0.95116 0.85740 0.86289 0.00016 -0.08399 0.30807 1.17436 0.81405 0.75714 0.49798 0.88719 0.96817 0.76960 -0.00969 0.13760 0.17372 1.17442 0.81412 0.75114 0.54740 0.84771 0.89051 0.84674 -0.06268 -0.04790 0.27101 1.17431 0.81413 0.75651 0.65339 0.89260 0.93129 0.83080 0.12798 0.08806 0.27712 1.17453 0.81399 0.79168 0.43036 0.93309 0.91220 0.68700 0.11845 0.11002 0.16086 0.50773 0.19016 0.50700 0.19720 0.51769 0.30209 2.0041 2.6911 -0.0022 3.3553 -67.5867 -60.0864 -63.8822 -4.3803 0.0005 0.0022 -3.7349 3.7654 -0.0304 -4.3803 0.0005 0.0022 -50.5111 -3.3236 0.0362 -13.1001 22.7880 -0.0177 -30.8488 -2.5098 0.0055 0.0076 -1561.8960 -566.5866 -76.5890 30.1273 0.0275 109.4590 0.0002 0.0643 -0.0109 -337.3006 -272.5149 -113.8441 0.0441 0.0098 37.8038 0 0 0 0 0 0 0 0 0 0 0 188.02189999999996 AuxInfo=1/0/N:5,8,7,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:11BrSO1C3C3C3C3C3HHH/rB:;;s2;s4;s1s5;s2s6;s3s4;s5;s7;s8;/rC:;;;;;;;;;;; 0.000000 4.514841 0.000000 5.931527 4.044064 0.000000 4.202695 1.810992 2.406642 0.000000 2.971981 2.660732 3.024466 1.398704 0.000000 1.941412 2.630083 4.416912 2.353433 1.432313 0.000000 2.938765 1.778068 4.927386 2.543584 2.375860 1.393163 0.000000 5.535326 2.853714 1.263357 1.466852 2.575315 3.776721 3.978812 0.000000 3.196329 3.714034 2.869882 2.188949 1.091876 2.244495 3.409093 2.897976 0.000000 3.212103 2.509614 6.004732 3.608085 3.425247 2.236198 1.088205 5.016440 4.415455 0.000000 6.392929 2.917504 2.079254 2.190468 3.511634 4.527483 4.413809 1.119355 3.979680 5.351572 0.000000 2.3441083 0.5676531 0.4569881 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= 94 94 94 95 95 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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= 1653 NPrTT= 8036 LenC2= 1608 LenP2D= 5820. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 95 RedAO= T EigKep= 2.35D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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= 94 94 94 94 94 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -678.288960477490 -677.843620688087 0.445339789402 -678.206115096842 -0.362494408755 -678.464401810871 -0.258286714029 -678.503207447726 -0.038805636855 -678.522075855228 -0.018868407502 -678.523634874825 -0.001559019597 -678.523744127906 -0.000109253081 -678.523769764128 -0.000025636222 -678.523772748669 -0.000002984541 -678.523772797783 -0.000000049114 -678.523772808208 -0.000000010425 -678.523772809105 -0.000000000897 -678.523772809128 -0.000000000023 -678.523772809133 -0.000000000005 -678.523772809 15 6.679776866646e+02 -2.344378223189e+03 6.231430872718e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11361357. IVT= 46977 IEndB= 46977 NGot= 4160749568 MDV= 4150303512 LenX= 4150303512 LenY= 4150294046 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.88466474e-01 1.05874809e+00 -8.57350341e-04 1 2 3 4 5 6 7 8 9 10 11 35 16 8 6 6 6 6 6 1 1 1 0.018321988 -0.009657331 0.000033170 -0.010276467 0.057524071 -0.000005515 -0.008654429 -0.021887309 0.000014458 -0.008684238 -0.020680768 0.000042765 0.009227709 -0.015734837 0.000028966 -0.014638810 -0.004777437 -0.000108628 0.031747893 0.005935470 0.000021469 -0.018529662 0.000703196 -0.000035267 -0.001748300 -0.004935005 0.000003945 0.003892367 0.002100417 0.000007206 -0.000658052 0.011409532 -0.000002569 0.057524071 0.014600855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -678.533922756789 -678.534209450084 -0.000286693295 -678.534150708916 0.000058741168 -678.534358188738 -0.000207479821 -678.534394130889 -0.000035942151 -678.534394044060 0.000000086829 -678.534394731959 -0.000000687899 -678.534394734736 -0.000000002777 -678.534394736608 -0.000000001872 -678.534394736813 -0.000000000206 -678.534394736832 -0.000000000018 -678.534394736832 0.000000000000 -678.534394737 12 6.673621902388e+02 -2.324667150532e+03 6.136918956715e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11361357. IVT= 46977 IEndB= 46977 NGot= 4160749568 MDV= 4150303512 LenX= 4150303512 LenY= 4150294046 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= 4560 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 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 -88.158457 -18.777347 -10.007112 -9.990947 -9.971750 -9.968944 -9.952932 -7.759968 -5.781662 -5.777003 -5.771768 -0.966155 -0.852717 -0.779935 -0.711755 -0.695952 -0.607748 -0.539541 -0.511981 -0.465166 -0.428532 -0.403394 -0.392481 -0.390186 -0.366684 -0.352317 -0.346141 -0.299753 -0.275125 -0.256631 -0.237914 -0.223934 -0.127215 -0.072477 -0.049009 -0.027713 0.009786 0.020395 0.042977 0.047560 0.048519 0.103571 0.115599 0.135484 0.160767 0.203653 0.224148 0.254038 0.255670 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0.02035 -0.13555 0.16256 0.21164 0.00024 0.27931 -0.38088 -0.10726 -1.33727 0.18864 0.14147 0.39122 -0.00001 0.00849 -0.02408 0.07606 0.06806 0.02255 0.00417 0.00346 0.00119 -0.00396 0.02035 0.00724 0.00026 0.00134 0.00241 0.00110 0.00075 0.00041 -0.00060 0.00355 -0.00046 0.00043 0.00000 -0.01792 -0.00557 -0.01107 0.01930 0.01948 0.02472 0.01916 -0.02494 -0.05456 0.09315 -0.06028 -0.00007 -0.05356 -0.10218 0.00006 0.07374 0.00002 -0.00727 0.00000 -0.00006 0.29571 -0.00005 0.02960 -0.00009 0.07279 0.00006 -0.10656 0.08728 -0.00017 -0.07828 0.08165 -1.04928 0.04248 0.62608 -0.58899 0.13812 -0.72369 0.00051 -0.87260 -0.00153 1.63564 0.00018 -0.28601 -0.14376 0.39033 -0.00040 -0.00168 -0.20692 1.47043 -0.72530 0.00142 -1.70705 0.45124 -0.76137 0.56884 0.00071 -0.20105 0.54560 0.00616 0.00148 0.07823 -1.63644 -0.07001 -1.91872 -0.56619 -0.98890 0.85704 0.82497 2.79221 -0.33809 0.19191 -1.77780 0.00008 -0.03299 0.02613 -0.36456 -0.11672 -0.07638 -0.03492 -0.09118 0.03112 0.04349 -0.14124 -0.05650 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 11 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21566 0.79364 1.05711 1.23276 1.36820 0.27395 0.41725 0.54614 0.01121 0.01741 0.01775 0.74108 1.22730 0.97835 1.00682 1.10106 0.85147 1.79160 1.79757 1.80589 0.21114 0.21008 0.20956 0.62104 0.70036 0.79600 0.32979 0.48779 0.82718 1.13259 0.85911 0.98376 0.85866 1.29000 1.11349 0.94497 0.40861 0.24656 0.34913 1.17446 0.81399 0.75753 0.56843 0.92522 0.81394 0.84173 -0.00284 -0.04807 0.30910 1.17440 0.81408 0.75913 0.51071 0.88228 0.96201 0.76089 -0.01903 0.11672 0.18239 1.17451 0.81412 0.75349 0.55331 0.82825 0.87380 0.83960 -0.04252 -0.04990 0.26648 1.17442 0.81414 0.75508 0.67461 0.87305 0.91221 0.81384 0.13792 0.07635 0.27968 1.17460 0.81403 0.79154 0.46026 0.91678 0.90390 0.67596 0.11889 0.09058 0.16549 0.50296 0.19862 0.50317 0.20559 0.50995 0.31612 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br S O C C C C C H H H 0.048921 0.305917 -0.186891 -0.153506 -0.143574 -0.011141 -0.511292 -0.112026 0.298426 0.291236 0.173930 0.00000 7.15714859e-01 1.05107960e+00 1.99284029e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8192 2.6716 0.0005 3.2321 -67.1670 -60.3946 -64.5636 -4.2103 0.0014 -0.0001 -3.1253 3.6471 -0.5219 -4.2103 0.0014 -0.0001 -53.2178 -4.7624 -0.0102 -13.2565 24.0815 0.0037 -31.6307 -3.5430 -0.0002 -0.0005 -1611.3880 -605.3194 -78.1250 28.0682 -0.0547 108.5502 0.0331 -0.0857 0.0346 -352.8408 -283.2735 -121.3518 -0.0034 -0.0186 37.8875 0 -678.5343947 5.076E-9 0.001441 -2.323568,2.7115531,-0.3879852,-3.1302686,0.0010043,-0.0000677 C01 [X(C5H3Br1O1S1)] 0.7157149 1.0510796 0.0001993 @ 0.000094400 0.000309007 -0.000010239 -0.000795439 0.003161524 -0.000007456 0.000709223 0.001415605 0.000007311 -0.000473798 -0.004969380 0.000007187 0.000160912 0.001742872 0.000001612 -0.001455578 0.001706024 0.000019486 0.002891210 -0.003461843 0.000008757 -0.000453725 0.000456909 -0.000023772 -0.000128080 0.000314398 -0.000004408 -0.000617855 0.000282740 -0.000006787 0.000068730 -0.000957857 0.000008309 188.02189999999996 AuxInfo=1/0/N:5,8,7,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:11BrSO1C3C3C3C3C3HHH/rB:;;s2;s4;s1s5;s2s6;s3s4;s5;s7;s8;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000087792 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C5H3BrOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.02189999999996 0 1 AuxInfo=1/0/N:5,8,7,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:11BrSO1C3C3C3C3C3HHH/rB:;;s2;s4;s1s5;s2s6;s3s4;s5;s7;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3076.inp" -scrdir="/scratch/" chk=000087792-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 000087792 1 2 3 4 5 6 7 8 9 10 11 79 32 16 12 12 12 12 12 1 1 1 78.9183361 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 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 (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| 0.004996 0.001446 0.012119 0.003630 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.111557e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 365.0786506748 95 211 95 32 32 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 188.02189999999996 AuxInfo=1/0/N:5,8,7,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:11BrSO1C3C3C3C3C3HHH/rB:;;s2;s4;s1s5;s2s6;s3s4;s5;s7;s8;/rC:;;;;;;;;;;; 0.000000 4.514841 0.000000 5.931527 4.044064 0.000000 4.202695 1.810992 2.406642 0.000000 2.971980 2.660732 3.024466 1.398704 0.000000 1.941411 2.630083 4.416911 2.353433 1.432313 0.000000 2.938765 1.778068 4.927386 2.543584 2.375860 1.393164 0.000000 5.535326 2.853715 1.263357 1.466853 2.575315 3.776722 3.978813 0.000000 3.196329 3.714034 2.869882 2.188949 1.091877 2.244495 3.409093 2.897976 0.000000 3.212103 2.509614 6.004732 3.608085 3.425246 2.236198 1.088204 5.016440 4.415455 0.000000 6.392930 2.917505 2.079255 2.190469 3.511635 4.527484 4.413810 1.119355 3.979680 5.351572 0.000000 C5H3BrOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 188.02189999999996 AuxInfo=1/0/N:5,8,7,6,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:11BrSO1C3C3C3C3C3HHH/rB:;;s2;s4;s1s5;s2s6;s3s4;s5;s7;s8;/rC:;;;;;;;;;;; 2.3441078 0.5676532 0.4569882 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= 1653 NPrTT= 8036 LenC2= 1608 LenP2D= 5820. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 95 RedAO= T EigKep= 2.35D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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= 94 94 94 94 94 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -678.308639313242 -677.767257692879 0.541381620363 -678.175631999063 -0.408374306184 -678.341453797873 -0.165821798810 -678.524714796972 -0.183260999099 -678.528325268770 -0.003610471798 -678.534145122558 -0.005819853789 -678.534311574718 -0.000166452159 -678.534341612961 -0.000030038243 -678.534348509670 -0.000006896709 -678.534348616635 -0.000000106965 -678.534348641980 -0.000000025345 -678.534348643456 -0.000000001476 -678.534348643489 -0.000000000033 -678.534348643492 -0.000000000002 -678.534348643497 -0.000000000005 -678.534348643 16 6.673622521598e+02 -2.324667195856e+03 6.136919443782e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11361319. IVT= 46939 IEndB= 46939 NGot= 939524096 MDV= 929078078 LenX= 929078078 LenY= 929068612 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523887 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11330653. 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 5.60D-15 2.78D-09 XBig12= 3.61D+02 1.15D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.60D-15 2.78D-09 XBig12= 1.19D+02 2.90D+00. 33 vectors produced by pass 2 Test12= 5.60D-15 2.78D-09 XBig12= 1.59D+00 2.88D-01. 33 vectors produced by pass 3 Test12= 5.60D-15 2.78D-09 XBig12= 3.12D-03 1.40D-02. 33 vectors produced by pass 4 Test12= 5.60D-15 2.78D-09 XBig12= 7.27D-07 1.61D-04. 9 vectors produced by pass 5 Test12= 5.60D-15 2.78D-09 XBig12= 9.72D-11 1.96D-06. 2 vectors produced by pass 6 Test12= 5.60D-15 2.78D-09 XBig12= 1.69D-14 3.25D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.001 -3.973 94.145 0.012 0.002 30.472 277.520 -24.839 239.076 0.018 0.002 42.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT201.200S 2017-06-16T12:02:56.000+02:00 -88.15845 -18.77734 -10.00711 -9.99095 -9.97175 -9.96894 -9.95293 -7.75996 -5.78166 -5.77700 -5.77176 -0.96615 -0.85272 -0.77994 -0.71176 -0.69595 -0.60775 -0.53954 -0.51198 -0.46517 -0.42853 -0.40340 -0.39248 -0.39019 -0.36668 -0.35232 -0.34614 -0.29975 -0.27513 -0.25663 -0.23792 -0.22393 -0.12722 -0.07248 -0.04901 -0.02771 0.00979 0.02040 0.04296 0.04757 0.04855 0.10357 0.11561 0.13549 0.16077 0.20365 0.22414 0.25404 0.25567 0.28602 0.28888 0.29118 0.32865 0.33629 0.34655 0.36474 0.38182 0.39627 0.41471 0.42078 0.44149 0.45399 0.45450 0.45804 0.50110 0.52223 0.54130 0.59483 0.60186 0.64326 0.70436 0.71465 0.73114 0.78831 0.85799 0.88042 0.89695 0.93296 0.97723 1.12524 1.17966 1.28213 1.62845 5.04750 5.07218 5.18307 7.33328 7.62249 22.26143 22.41477 22.53176 22.58175 22.68344 41.49832 191.64228 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br S O C C C C C H H H 0.048907 0.305860 -0.186903 -0.153411 -0.143628 -0.011202 -0.511215 -0.111984 0.298425 0.291224 0.173927 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br S O C C C C C 0.048907 0.305860 -0.186903 -0.153411 0.154797 -0.011202 -0.219991 0.061943 0.00000 -3.76134023e-01 1.21477317e+00 -1.99238098e-04 1.37001253e+02 -3.97339996e+00 9.41452127e+01 1.21377037e-02 1.80613090e-03 3.04717226e+01 -9.6601 -7.0411 -0.0032 -0.0025 -0.0023 10.9501 120.6640 132.2646 164.7804 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 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 120.6575 132.2315 164.7412 254.5619 258.6718 299.5878 398.3455 468.2844 563.9942 585.9931 751.9084 753.6876 796.6740 851.5321 885.4957 973.4130 1069.5581 1125.0895 1174.5424 1333.6065 1388.0652 1421.5544 1514.7337 1585.8144 2882.5535 3198.9375 3240.6515 13.5416 6.8404 4.0919 7.7721 3.2893 11.7012 11.8999 4.9194 9.6760 3.1778 6.2184 1.2979 5.9245 6.2735 1.3774 1.7176 1.8440 3.0892 1.2421 3.6385 1.3693 7.5200 6.9662 6.4222 1.0851 1.0961 1.0965 0.1162 0.0705 0.0654 0.2967 0.1297 0.6188 1.1125 0.6356 1.8134 0.6429 2.0714 0.4344 2.2155 2.6802 0.6363 0.9589 1.2429 2.3040 1.0096 3.8126 1.5544 8.9535 9.4172 9.5157 5.3123 6.6089 6.7847 3.3660 0.6809 7.6285 0.9489 5.5396 6.1945 2.3654 3.0206 19.5766 26.4823 42.6618 44.2879 24.8986 15.4419 20.8984 2.5719 11.4610 51.2900 26.8603 105.1115 40.9414 67.6296 41.1541 206.6803 91.3556 3.5404 3.8725 35 16 8 6 6 6 6 6 1 1 1 -0.13 0.13 0.00 -0.03 -0.19 0.00 0.62 0.22 0.00 -0.01 -0.19 0.00 -0.01 -0.21 0.00 -0.02 -0.19 0.00 0.00 -0.19 0.00 0.16 0.14 0.00 -0.03 -0.21 0.00 -0.01 -0.20 0.00 -0.08 0.45 0.00 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 0.30 0.00 0.00 -0.30 0.00 0.00 -0.47 0.00 0.00 -0.22 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.66 0.00 0.00 0.32 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.19 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 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0.000000 0.000000 0.102866e+09 8.012273 18.448940 0.111298e+07 6.046486 13.922549 000087792 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9560 3.0876 -0.0005 3.2323 -65.9536 -63.7367 -64.5636 8.2350 0.0007 0.0002 -1.2023 1.0146 0.1877 8.2350 0.0007 0.0002 -107.3287 2.1228 -0.0193 -58.0547 25.7263 -0.0117 -29.1017 -8.4763 -0.0095 0.0016 -1624.1576 -568.9519 -78.1257 158.2744 -0.0737 59.8166 -0.0114 -0.0961 -0.0125 -452.3690 -290.5108 -112.6593 0.0099 -0.0371 4.4519 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -678.5343486 1.861E-9 0.001446 0.0642327 0.0718675 C01 [X(C5H3Br1O1S1)] 0.7156763 1.0511699 0.0001992 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