Gaussian 09 GINC-KIMIK2063 CBGUSER 000266330 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 164.00379999999996 0 1 AuxInfo=1/0/N:6,5,1,3,4,2/CRV:1.3,2.3,4.2,5.2/rA:7BrSN2N2C3C3H/rB:;;s2s3;s1s3;s2s5;s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10102.inp" -scrdir="/scratch/" chk=000266330.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 000266330 1 2 3 4 5 6 7 79 32 14 14 12 12 1 78.9183361 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 3 0 2 2 0 0 1 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 1 2 2 3 3 5 6 5 4 6 4 5 6 7 1.834 1.7703 1.734 1.2473 1.4184 1.3643 1.0792 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 4 4 2 1 1 3 2 2 5 2 3 4 5 5 5 6 6 6 6 5 3 3 6 6 5 7 7 91.4337 114.9416 111.3257 110.7551 134.9225 114.3224 107.9767 123.5383 128.485 estimate D2E/DX2|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 6 4 4 5 4 4 1 1 3 3 2 2 2 3 3 3 5 5 5 5 4 6 6 4 5 5 6 6 6 6 3 5 7 2 1 6 2 7 2 7 -0.0058 -0.0076 179.9982 0.0175 179.9916 -0.0246 179.997 -0.0092 0.0184 -179.9878 estimate D2E/DX2|estimate D2E/DX2|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 36 100 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 7 7 7 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= 861 NPrTT= 4118 LenC2= 852 LenP2D= 3237. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 71 RedAO= T EigKep= 3.73D-03 NBF= 71 NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01914 0.02157 0.02257 0.02321 0.05625 0.14915 0.16468 0.22946 0.28609 0.29791 0.32736 0.36188 0.40316 0.53270 0.70610 RFO step: Lambda=-8.26738101D-06. 1 2 3 0.00309640 0.00000772 0.00000000 0.00001001 0.00000492 0.00000492 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3.63747 3.89926 3.30705 2.39734 2.64118 2.63592 2.05778 1.49448 2.09189 1.85181 2.09304 2.20091 1.98924 1.99733 2.12040 2.16544 -0.00706 0.00669 -3.13939 0.00593 3.13833 -0.00122 3.13838 0.00141 -0.00540 3.14081 0.00015 0.00003 0.00020 0.00140 -0.00019 -0.00050 -0.00003 0.00021 -0.00032 -0.00028 0.00014 -0.00065 0.00051 -0.00012 -0.00006 0.00018 0.00040 -0.00038 -0.00010 -0.00034 0.00015 0.00008 0.00022 -0.00007 0.00030 0.00001 0.00037 -0.00521 -0.00065 0.00189 -0.00398 0.00036 -0.00037 0.00157 -0.00038 -0.00037 0.00201 -0.00356 0.00155 -0.00239 0.00109 0.00129 0.00630 -0.00600 -0.00198 -0.00526 0.00289 0.00103 0.00287 -0.00127 0.00488 0.00073 0.00121 -0.00680 0.00220 0.00306 0.00248 -0.00121 0.00007 0.00108 -0.00318 0.00224 -0.00046 -0.00071 0.00117 -0.00130 -0.00061 0.00191 0.00023 -0.00016 -0.00006 -0.00027 0.00016 0.00018 0.00009 0.00000 0.00007 -0.00002 0.00158 -0.01202 0.00154 0.00495 -0.00151 -0.00084 -0.00030 0.00266 -0.00355 0.00188 0.00155 -0.00428 0.00273 -0.00368 0.00048 0.00321 0.00654 -0.00617 -0.00205 -0.00553 0.00305 0.00120 0.00296 -0.00128 0.00494 0.00070 3.63905 3.88724 3.30860 2.40229 2.63967 2.63508 2.05748 1.49714 2.08834 1.85368 2.09459 2.19663 1.99196 1.99365 2.12088 2.16865 -0.00052 0.00053 -3.14143 0.00040 3.14137 -0.00003 3.14134 0.00013 -0.00046 3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001399 0.000386 0.007224 0.003097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.234344e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 2 3 3 5 6 5 4 6 4 5 6 7 1.9249 2.0634 1.75 1.2686 1.3977 1.3949 1.0889 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0014|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 4 4 2 1 1 3 2 2 5 2 3 4 5 5 5 6 6 6 6 5 3 3 6 6 5 7 7 85.6273 119.8565 106.1006 119.9222 126.1028 113.9749 114.4386 121.4901 124.0707 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 6 4 4 5 4 4 1 1 3 2 2 2 3 3 3 5 5 5 4 6 6 4 5 5 6 6 6 3 5 7 2 1 6 2 7 2 -0.4043 0.3834 -179.8736 0.34 179.813 -0.0702 179.8161 0.0807 -0.3092 -DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003 1 0 0 0 0 0 0 0 164.00379999999996 AuxInfo=1/0/N:6,5,1,3,4,2/CRV:1.3,2.3,4.2,5.2/rA:7BrSN2N2C3C3H/rB:;;s2s3;s1s3;s2s5;s6;/rC:;;;;;;; 0.000000 4.346858 0.000000 2.686876 2.509125 0.000000 3.850997 1.770285 1.247307 0.000000 1.834021 2.515563 1.418421 2.249405 0.000000 2.959489 1.733967 2.338198 2.508814 1.364269 0.000000 3.361713 2.497783 3.381202 3.572532 2.204139 1.079162 0.000000 7.6352617 0.9662292 0.8576900 -7.76546 -5.78732 -5.78200 -5.77726 -1.03728 -0.82827 -0.79900 -0.72251 -0.60803 -0.55078 -0.48077 -0.43797 -0.43652 -0.37473 -0.33198 -0.32708 -0.30744 -0.27693 -0.24672 -0.24171 -0.10963 -0.06839 -0.03925 -0.03032 0.02299 0.04519 0.05002 0.06150 0.10346 0.16587 0.23514 0.27304 0.27731 0.32168 0.32656 0.33945 0.37046 0.38174 0.41834 0.42706 0.44546 0.46238 0.47120 0.48177 0.52520 0.53637 0.54956 0.57233 0.61367 0.67082 0.69991 0.74390 0.89148 1.11367 1.18564 1.32120 5.02977 5.06776 5.11904 7.12633 7.78933 22.29421 22.59720 31.28089 31.50805 191.46762 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 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 -88.16199 -14.08795 -14.07755 -10.00849 -9.97771 -7.76546 -5.78732 -5.78200 -5.77726 -1.03728 -0.82827 -0.79900 -0.72251 -0.60803 -0.55078 -0.48077 -0.43797 -0.43652 -0.37473 -0.33198 -0.32708 -0.30744 -0.27693 -0.24672 -0.24171 -0.10963 -0.06839 -0.03925 -0.03032 0.02299 0.04519 0.05002 0.06150 0.10346 0.16587 0.23514 0.27304 0.27731 0.32168 0.32656 0.33945 0.37046 0.38174 0.41834 0.42706 0.44546 0.46238 0.47120 0.48177 0.52520 0.53637 0.54956 0.57233 0.61367 0.67082 0.69991 0.74390 0.89148 1.11367 1.18564 1.32120 5.02977 5.06776 5.11904 7.12633 7.78933 22.29421 22.59720 31.28089 31.50805 191.46762 -0.00006 -0.00025 -0.00021 -0.00029 -0.00050 -0.00045 0.00011 -0.00008 0.00000 0.02453 0.40576 -0.17783 0.36461 -0.06208 -0.09905 0.17425 0.00016 0.11765 -0.05360 0.00272 0.00000 0.00000 0.00939 0.00000 -0.00521 0.00000 -0.13547 0.00003 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0.02125 -0.00001 0.03250 0.02492 0.21219 0.35826 -0.26861 -0.44619 0.01003 0.00346 0.00867 0.00007 -0.00078 -0.00089 0.00741 -0.02185 0.00162 0.00142 0.00071 0.00000 -0.01780 0.09428 0.22795 -0.17472 -0.20769 -0.18348 0.03992 0.00016 0.10281 0.03596 0.38634 -0.00032 0.00008 -0.01539 -0.00002 0.05188 0.00023 -0.48295 0.00000 0.01395 1.61981 0.00023 0.61152 0.37177 2.47834 1.60944 0.29610 -0.64303 -0.00019 2.16360 0.66593 0.00120 -0.01770 -0.72746 -0.43100 0.00003 1.42665 0.79194 0.00139 0.42385 -0.62106 0.00018 -0.00125 0.49617 -1.22618 2.59155 -1.39622 -0.63799 7.22377 -1.46149 1.41687 0.20161 0.00005 -0.08817 -0.19313 -1.09157 -2.24738 0.35468 0.92391 0.03248 0.00661 -0.01230 0.00002 0.00004 -0.00015 -0.00027 -0.00046 0.00040 -0.00049 0.00039 0.00000 -0.01206 0.02824 -0.10211 -0.07520 -0.14096 0.26220 -0.12041 0.00010 0.03658 -0.35255 -0.09169 0.00005 0.00003 0.10345 -0.00004 0.10202 -0.00003 0.18394 0.00008 -0.09223 -0.31073 0.00001 -0.08284 -0.34470 0.17554 0.06511 -0.72144 -0.00807 -0.00013 0.12276 0.21536 0.00009 -0.07823 0.20129 -0.52404 -0.00001 0.14451 -0.00131 -0.00003 -0.18174 -0.04603 0.00000 0.00023 -0.14209 0.16648 0.30320 0.11028 -0.16299 0.05055 -0.08717 0.15839 0.15536 0.00000 -0.05968 0.05857 -0.02250 0.01384 0.01301 -0.00939 0.00087 0.01180 -0.00411 -0.00001 -0.00011 -0.00009 -0.00044 0.00039 -0.00020 0.00018 -0.00041 0.00000 0.04446 0.06833 0.06600 -0.08056 0.06252 0.21394 0.38760 -0.00039 -0.24887 -0.01583 0.16146 -0.00016 -0.00006 0.01513 0.00007 0.03381 -0.00011 -0.08523 0.00017 -0.12508 -0.11180 0.00011 0.12691 0.00742 -0.34311 0.03754 0.51347 0.20721 0.00032 0.20686 0.20713 -0.00005 -0.29243 -0.04702 -0.45973 -0.00004 0.18608 0.02162 -0.00008 -0.41178 0.11581 -0.00014 0.00036 -0.00899 0.28950 0.31846 -0.11653 -0.30066 0.45376 0.19028 -0.26196 0.03130 -0.00001 0.05007 -0.02273 -0.03114 -0.10669 0.02998 -0.00686 0.01083 0.00303 0.00255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00001 0.00002 0.00002 -0.00002 0.00004 0.00005 0.00012 0.19532 -0.00032 0.00005 0.00018 0.23834 0.32695 -0.00002 -0.28455 0.00004 0.42871 0.00011 -0.36720 -0.00017 -0.00004 -0.13909 0.00014 -0.00007 -0.00010 -0.00002 0.00025 0.00035 -0.78881 -0.00011 -0.00007 0.46176 -0.00023 -0.00003 -0.00007 -0.00548 0.00003 0.00004 -0.02584 -0.00008 0.00009 0.11097 -0.01809 -0.00002 0.00006 0.00008 -0.00002 -0.00008 0.00013 0.00005 -0.00011 -0.00001 0.02199 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00048 0.00240 0.00225 0.00314 -0.00003 -0.00691 0.00357 0.00081 0.00000 -0.03959 -0.01507 0.01304 0.03151 0.00441 0.00034 -0.04522 0.00002 0.03076 -0.08062 0.07713 -0.00004 0.00001 -0.01204 -0.00001 0.14412 0.00004 0.24626 0.00013 0.03912 -0.58746 0.00019 0.14639 -0.98277 0.81961 1.12359 1.00340 -0.30035 0.00058 1.45802 -2.44186 0.00019 -1.27310 -0.69665 0.07608 -0.00002 0.11418 1.31993 0.00113 -0.23907 -0.06757 0.00023 -0.00218 1.95290 -1.23102 -1.47692 1.82892 0.91421 1.24254 -1.57062 -1.99875 -0.76212 0.00007 -0.03279 -0.33977 0.64346 0.19082 -0.09967 0.09818 -0.21733 -0.03605 0.10311 0.00017 -0.00125 -0.00197 0.00348 -0.00570 0.00227 0.00445 0.00008 0.00000 0.03925 -0.01324 0.02157 -0.05361 0.01270 0.02467 0.19342 -0.00001 -0.03702 0.04168 -0.04387 -0.00003 -0.00005 0.00866 0.00001 0.06273 -0.00006 -0.34542 0.00009 0.06396 0.20437 0.00004 0.05749 -0.08389 1.23919 1.39327 1.08436 -1.50782 -0.00133 -2.65029 2.80950 -0.00016 1.45578 0.80527 0.02080 0.00014 0.20681 -0.73410 -0.00071 0.36424 0.26676 0.00007 0.00143 -1.04955 3.06138 0.16161 -1.05355 -0.54664 1.15231 -0.62510 4.39640 1.43924 0.00000 0.01691 -0.38782 -0.94122 -1.63392 0.04360 0.27827 0.17272 0.07016 -0.03521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00138 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00007 0.03697 -0.00006 0.00003 -0.00002 0.06390 0.16175 0.00000 -0.12157 0.00004 0.34858 0.00002 -0.51104 -0.00015 0.00003 -0.05580 0.00007 -0.00015 0.00034 0.00014 0.00025 -0.00063 1.05664 -0.00049 0.00134 -1.33049 0.00087 0.00039 -0.00006 0.00114 -0.00001 -0.00070 0.32121 -0.00003 -0.00023 -0.73561 0.24132 -0.00027 0.00107 -0.00009 -0.00046 0.00012 0.00008 0.00017 0.00150 0.00054 -0.11170 -0.00001 -0.00009 -0.00032 -0.00045 -0.00001 0.00006 0.00009 0.00002 -0.00002 -0.00003 0.00006 0.00011 -0.00047 -0.00012 -0.00045 -0.00017 -0.00011 0.00000 0.00685 0.03132 0.05039 -0.02894 -0.13131 -0.08235 -0.18925 0.00024 0.17803 -0.02849 -0.05695 0.00002 -0.00001 0.01330 0.00001 0.01002 0.00002 -0.05684 -0.00001 0.02964 -0.07882 0.00000 -0.02477 -0.07982 -0.13335 0.10312 0.00050 -0.11405 -0.00006 -0.14761 0.13702 -0.00003 0.06777 -0.06734 0.00676 0.00000 -0.01380 -0.08266 -0.00011 -0.04237 0.05762 -0.00003 0.00010 -0.04586 0.04684 -0.06378 -0.06345 0.04757 0.30591 0.49485 -1.44370 -0.26200 0.00000 0.01793 0.01882 0.09367 0.10546 0.02752 -0.00231 -0.00822 -0.00392 0.00737 0.00019 -0.00072 -0.00115 0.00090 0.00011 0.00243 0.00219 -0.00013 0.00000 0.03518 -0.00269 0.00812 -0.03328 -0.04529 -0.00820 -0.01643 0.00020 0.11684 0.00205 -0.15713 0.00007 -0.00002 0.02556 -0.00001 0.02010 0.00003 -0.26470 -0.00010 0.10222 -0.41612 -0.00003 -0.08386 -0.19886 -0.68402 0.76040 1.18636 -1.08995 -0.00074 -2.23014 2.28572 -0.00061 0.70723 0.55933 0.03195 0.00005 0.00069 -0.81558 -0.00072 0.14560 0.22309 -0.00020 0.00149 -0.95548 2.53697 0.01371 -0.54645 -0.65632 -1.06904 -0.73418 4.42798 1.21690 -0.00004 0.02289 -0.18364 -0.60344 -0.83698 -0.03489 0.01402 0.11497 0.04684 -0.03932 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S 1.21456 0.80093 0.93220 1.38012 1.36740 0.13735 0.49927 0.52073 0.01223 0.01914 0.01256 0.74116 1.22717 0.97917 1.00663 1.12895 0.80856 1.79744 1.79187 1.80500 0.20986 0.21113 0.20944 0.70189 0.62664 0.78773 0.41176 0.31769 0.80093 1.15997 0.83000 0.91902 0.73575 0.91834 1.09804 0.85943 -0.02452 0.22491 0.25235 1.16040 0.82955 0.94245 0.91867 0.98875 0.91558 0.85626 0.14903 0.21926 0.30017 1.17444 0.81415 0.77332 0.45976 0.84341 0.85936 0.88220 -0.12508 0.10419 0.26484 1.17430 0.81421 0.75589 0.63185 0.85872 0.98313 0.81619 0.03237 0.21886 0.26477 0.50113 0.18509 0.4582 -3.4154 -0.0013 3.4460 -50.2530 -50.6100 -50.8755 1.4959 0.0006 -0.0007 0.3265 -0.0305 -0.2960 1.4959 0.0006 -0.0007 -20.3850 -3.6196 0.0074 -8.1517 4.3812 0.0014 -11.9551 6.1183 -0.0055 0.0015 -847.8588 -227.4815 -61.2385 -29.1945 0.0080 -42.8902 -0.0285 0.0032 -0.0361 -200.8267 -165.7714 -53.0044 -0.0139 0.0019 -15.6146 0 0 0 0 0 0 0 164.00379999999996 AuxInfo=1/0/N:6,5,1,3,4,2/CRV:1.3,2.3,4.2,5.2/rA:7BrSN2N2C3C3H/rB:;;s2s3;s1s3;s2s5;s6;/rC:;;;;;;; 0.000000 4.527164 0.000000 2.888338 2.705347 0.000000 4.074444 2.063401 1.268618 0.000000 1.924867 2.651043 1.397651 2.308290 0.000000 2.968989 1.750017 2.341672 2.601836 1.394869 0.000000 3.206347 2.497830 3.371614 3.686191 2.198468 1.088928 0.000000 6.4887559 0.8931292 0.7850713 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= 71 71 71 71 71 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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= 861 NPrTT= 4118 LenC2= 849 LenP2D= 3198. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 71 RedAO= T EigKep= 4.01D-03 NBF= 71 NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 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= 71 71 71 71 71 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -597.245560613847 -597.183969668463 0.061590945384 -597.305569799163 -0.121600130700 -597.322029419879 -0.016459620716 -597.351302881276 -0.029273461397 -597.351647838935 -0.000344957659 -597.352118403281 -0.000470564346 -597.352121860111 -0.000003456830 -597.352124266707 -0.000002406596 -597.352124306544 -0.000000039837 -597.352124306935 -0.000000000391 -597.352124306955 -0.000000000020 -597.352124306960 -0.000000000005 -597.352124307 13 5.872570558026e+02 -1.897320677136e+03 4.667992869256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4192493. IVT= 34539 IEndB= 34539 NGot= 402653184 MDV= 399350800 LenX= 399350800 LenY= 399345318 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= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.80268834e-01 -1.34370956e+00 -4.98793389e-04 1 2 3 4 5 6 7 35 16 7 7 6 6 1 0.043447006 -0.007608917 -0.000007404 -0.043764623 -0.045335104 -0.000018439 0.053360557 0.007414944 -0.000036443 -0.055406599 0.036182409 0.000032735 -0.006754803 0.024481193 0.000054433 0.008049892 -0.011038707 -0.000019902 0.001068570 -0.004095819 -0.000004981 0.055406599 0.025863261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.373690132360 -597.373776485321 -0.000086352961 -597.373659353028 0.000117132293 -597.373778063228 -0.000118710200 -597.373786765936 -0.000008702708 -597.373787210322 -0.000000444386 -597.373787222750 -0.000000012428 -597.373787223070 -0.000000000320 -597.373787223127 -0.000000000057 -597.373787223125 0.000000000002 -597.373787223 10 5.866383046159e+02 -1.875197691239e+03 4.562284292320e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4192493. IVT= 34539 IEndB= 34539 NGot= 402653184 MDV= 399350800 LenX= 399350800 LenY= 399345318 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= 2556 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 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 -88.147260 -14.109326 -14.099264 -10.022344 -9.985682 -7.747155 -5.768254 -5.764470 -5.760259 -1.013468 -0.816250 -0.772854 -0.716703 -0.611340 -0.523438 -0.467422 -0.427270 -0.426945 -0.374989 -0.341513 -0.322376 -0.299803 -0.285048 -0.260723 -0.242254 -0.128528 -0.111783 -0.074507 -0.042434 0.019514 0.043787 0.046086 0.048743 0.115788 0.150433 0.232490 0.243672 0.280065 0.314323 0.332514 0.333778 0.367452 0.374837 0.406636 0.423798 0.436748 0.446321 0.467451 0.476081 0.520702 0.540773 0.552911 0.594633 0.611795 0.644045 0.718949 0.762362 0.881835 1.134950 1.157541 1.287787 5.046463 5.081962 5.114165 7.035072 7.484673 22.286505 22.570067 31.269718 31.463047 191.487614 121.096199 22.048521 22.044032 15.957967 15.954592 18.394039 17.457397 17.462744 17.470281 2.126314 1.291882 1.638396 1.808606 1.987622 1.661133 1.248841 1.350740 1.705144 1.874392 1.732677 1.270957 1.296334 0.815217 2.215245 1.409882 2.040651 2.302121 1.762557 1.866081 1.678124 0.209602 0.549044 0.669953 1.226032 1.594886 1.664029 1.854472 1.353869 1.185209 1.271974 1.463454 1.325996 2.883858 2.825265 1.425831 2.467940 1.476150 1.657466 3.012302 2.283295 2.348939 2.129572 2.275443 2.209667 2.031377 2.729231 2.338980 2.875541 3.614799 2.842679 3.945567 13.836997 13.863550 13.833113 16.463866 16.562456 57.393252 57.391426 80.092502 80.045817 495.079138 5.866383046159D+02 PT195.700S Sun Mar 4 03:30:06 2018 Mulliken charges: 1 1 2 3 4 5 6 7 Br S N N C C H 0.103509 0.436978 0.026717 -0.280117 -0.050596 -0.550272 0.313781 0.00000 -7.74715 -5.76825 -5.76447 -5.76026 -1.01347 -0.81625 -0.77285 -0.71670 -0.61134 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0.00593 0.03452 -0.03884 0.01007 0.06674 -0.16437 0.01089 0.07305 -0.05177 0.04394 0.00001 0.00113 0.01096 0.07658 -0.00077 -0.00184 0.19415 -0.07375 -0.00066 0.20907 -0.00015 -0.12438 0.05340 -1.15112 1.42105 -1.39381 0.71534 0.00462 -2.11161 3.29147 0.36721 0.36779 0.76767 -0.14995 -0.00771 -0.04692 -0.41796 0.00094 0.35402 0.45206 0.00104 -0.00542 -0.66567 2.76224 -0.63607 -0.60703 0.82696 1.14168 -0.80997 3.77209 1.72339 0.00159 -0.00852 -0.37223 -1.28337 -1.01245 0.02959 0.25088 0.13493 0.09253 -0.03360 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00136 0.00006 0.00010 0.00014 -0.00007 -0.00002 -0.00008 -0.00030 0.04193 -0.00654 -0.00044 -0.00027 0.11344 -0.14050 -0.00044 0.00012 -0.08600 0.32407 -0.00108 -0.00423 -0.48869 0.00466 -0.03825 -0.00221 -0.00320 -0.00188 0.00278 -0.00159 0.00210 0.97131 -0.01287 0.15148 -1.36958 0.00265 -0.00529 -0.00064 0.00056 -0.00255 -0.00209 0.26913 -0.00079 0.00360 0.75579 -0.04623 -0.00852 0.00057 0.00672 -0.00293 0.00203 0.00327 0.00002 0.00780 0.00140 -0.10857 0.00019 0.00059 -0.00231 -0.00084 0.00049 0.00073 0.00035 -0.00005 -0.00021 -0.00004 0.00003 0.00011 -0.00041 -0.00020 -0.00050 0.00012 -0.00018 0.00000 0.00543 0.03986 0.05481 0.00621 -0.12038 -0.15884 0.10882 -0.03036 -0.18584 0.07130 0.05301 0.00043 -0.00030 0.01529 0.02598 -0.00018 0.00004 0.06878 0.00016 -0.00074 -0.07959 -0.00036 0.03333 0.03369 0.12986 0.10443 -0.01775 0.07719 0.00020 -0.14383 0.17759 0.01985 -0.06726 0.06844 -0.06814 -0.00055 -0.06847 -0.02706 0.00031 -0.03767 0.05116 -0.00051 0.00096 0.00047 0.03733 -0.05744 -0.08023 0.03528 0.29624 0.51211 -1.39579 -0.36738 -0.00014 0.01787 0.01679 0.12412 0.05827 0.02612 0.00080 -0.00540 -0.00612 0.00805 0.00022 -0.00068 -0.00120 0.00044 0.00035 0.00296 -0.00196 0.00075 -0.00002 0.03815 0.01279 0.01635 -0.02161 -0.04534 -0.03168 -0.01243 -0.01853 -0.10856 0.04373 0.13994 0.00077 0.00047 0.01966 0.03910 -0.00066 -0.00074 0.23851 -0.01955 -0.00253 -0.36403 0.00088 -0.04565 0.00316 0.81598 0.90259 -1.33914 0.27689 0.00493 -1.76626 2.78248 0.30941 0.09546 0.29649 -0.06041 -0.00500 -0.39460 -0.42770 -0.00115 0.11206 0.46100 0.00039 -0.00244 -0.68394 2.31597 -0.62387 -0.23942 0.88307 -1.06427 -0.79732 4.15337 1.51892 0.00174 0.01223 -0.15782 -0.74493 -0.39119 -0.02872 -0.00604 0.09881 0.05909 -0.04731 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S 1.21719 0.78847 0.88807 1.39086 1.37482 0.13720 0.53060 0.53896 0.01070 0.01681 0.01389 0.74117 1.22716 0.97969 1.00688 1.11705 0.86720 1.79386 1.79481 1.80340 0.21117 0.21130 0.21047 0.64501 0.64853 0.75546 0.37036 0.52589 0.81580 1.15987 0.83018 0.91013 0.72049 0.93414 1.08286 0.87298 -0.06954 0.23583 0.27160 1.16081 0.82924 0.97556 0.95267 0.94069 0.79803 0.85687 0.10805 0.25066 0.29132 1.17452 0.81423 0.76589 0.48101 0.80809 0.82630 0.89908 -0.09847 0.09760 0.25745 1.17443 0.81418 0.76235 0.63915 0.86518 0.96671 0.77304 0.03571 0.24129 0.26481 0.49984 0.19238 Mulliken charges: 1 1 2 3 4 5 6 7 Br S N N C C H 0.092425 0.274786 0.051469 -0.163908 -0.025692 -0.536867 0.307787 0.00000 3.11993657e-01 -1.04581087e+00 1.48315712e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7930 -2.6582 0.0038 2.7740 -50.7027 -50.3065 -51.5268 0.4896 -0.0155 0.0050 0.1426 0.5389 -0.6815 0.4896 -0.0155 0.0050 -18.6560 9.5743 -0.1495 -7.6648 6.2463 -0.0114 -11.8107 9.5156 -0.0552 0.0079 -908.0926 -257.2318 -62.6492 -32.3724 -0.0094 -39.5644 0.1396 0.0575 0.1167 -220.3963 -180.1444 -57.6841 0.0411 -0.0109 -13.5274 0 -597.3737872 4.501E-9 6.601E-4 0.1060401,0.4006222,-0.5066624,0.3639953,-0.0115392,0.0036953 C01 [X(C2H1Br1N2S1)] 0.3119937 -1.0458109 0.0014832 @ 0.000156524 -0.000205930 -0.000003569 -0.000072307 0.000046861 -0.000551931 0.001714752 0.000030329 -0.000452973 -0.001516056 0.000000802 0.000638839 -0.001214479 0.000146101 -0.000191062 0.001040183 -0.000001447 0.000538507 -0.000108618 -0.000016716 0.000022189 164.00379999999996 AuxInfo=1/0/N:6,5,1,3,4,2/CRV:1.3,2.3,4.2,5.2/rA:7BrSN2N2C3C3H/rB:;;s2s3;s1s3;s2s5;s6;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000266330 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(C2HBrN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.00379999999996 0 1 AuxInfo=1/0/N:6,5,1,3,4,2/CRV:1.3,2.3,4.2,5.2/rA:7BrSN2N2C3C3H/rB:;;s2s3;s1s3;s2s5;s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22736.inp" -scrdir="/scratch/" chk=000266330-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 000266330 1 2 3 4 5 6 7 79 32 14 14 12 12 1 78.9183361 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 3 0 2 2 0 0 1 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| 0.001716 0.000669 0.008618 0.003787 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.361386e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 234.9571958836 71 155 71 25 25 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 164.00379999999996 AuxInfo=1/0/N:6,5,1,3,4,2/CRV:1.3,2.3,4.2,5.2/rA:7BrSN2N2C3C3H/rB:;;s2s3;s1s3;s2s5;s6;/rC:;;;;;;; 0.000000 4.527163 0.000000 2.888339 2.705347 0.000000 4.074444 2.063401 1.268617 0.000000 1.924867 2.651042 1.397651 2.308290 0.000000 2.968989 1.750017 2.341671 2.601835 1.394869 0.000000 3.206347 2.497830 3.371614 3.686191 2.198468 1.088929 0.000000 C2HBrN2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 164.00379999999996 AuxInfo=1/0/N:6,5,1,3,4,2/CRV:1.3,2.3,4.2,5.2/rA:7BrSN2N2C3C3H/rB:;;s2s3;s1s3;s2s5;s6;/rC:;;;;;;; 6.4887563 0.8931294 0.7850714 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= 861 NPrTT= 4118 LenC2= 849 LenP2D= 3198. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 71 RedAO= T EigKep= 4.01D-03 NBF= 71 NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 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= 71 71 71 71 71 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -597.294306328189 -597.226518096589 0.067788231600 -597.320809319362 -0.094291222773 -597.343555281952 -0.022745962590 -597.365847720849 -0.022292438897 -597.372054457421 -0.006206736572 -597.373762342312 -0.001707884892 -597.373775983228 -0.000013640916 -597.373780091992 -0.000004108764 -597.373780259526 -0.000000167534 -597.373780273727 -0.000000014201 -597.373780274371 -0.000000000644 -597.373780274378 -0.000000000007 -597.373780274 13 5.866382617853e+02 -1.875197586317e+03 4.562283483733e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4192605. IVT= 34651 IEndB= 34651 NGot= 402653184 MDV= 399350688 LenX= 399350688 LenY= 399345206 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= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 402653039 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4158708. 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= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 22 vectors produced by pass 0 Test12= 4.79D-15 4.17D-09 XBig12= 2.84D+02 8.88D+00. AX will form 22 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 4.79D-15 4.17D-09 XBig12= 2.10D+02 3.65D+00. 21 vectors produced by pass 2 Test12= 4.79D-15 4.17D-09 XBig12= 4.63D+00 4.20D-01. 21 vectors produced by pass 3 Test12= 4.79D-15 4.17D-09 XBig12= 1.40D-02 2.56D-02. 21 vectors produced by pass 4 Test12= 4.79D-15 4.17D-09 XBig12= 3.82D-06 4.25D-04. 8 vectors produced by pass 5 Test12= 4.79D-15 4.17D-09 XBig12= 8.11D-10 5.72D-06. 2 vectors produced by pass 6 Test12= 4.79D-15 4.17D-09 XBig12= 3.67D-13 1.14D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 116 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.790 -5.110 61.639 -0.023 -0.017 22.410 249.363 -46.946 198.038 -0.082 0.023 31.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT73.700S Sun Mar 4 03:30:42 2018 -88.14727 -14.10933 -14.09927 -10.02234 -9.98568 -7.74717 -5.76827 -5.76448 -5.76027 -1.01347 -0.81625 -0.77285 -0.71670 -0.61134 -0.52344 -0.46742 -0.42727 -0.42695 -0.37498 -0.34151 -0.32237 -0.29980 -0.28505 -0.26073 -0.24225 -0.12853 -0.11178 -0.07451 -0.04243 0.01951 0.04377 0.04607 0.04874 0.11580 0.15044 0.23250 0.24368 0.28006 0.31432 0.33250 0.33378 0.36746 0.37484 0.40663 0.42380 0.43673 0.44636 0.46745 0.47606 0.52069 0.54077 0.55291 0.59460 0.61178 0.64399 0.71893 0.76235 0.88181 1.13495 1.15754 1.28778 5.04650 5.08195 5.11418 7.03506 7.48466 22.28650 22.57006 31.26972 31.46304 191.48760 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 Br S N N C C H 0.092434 0.274762 0.051479 -0.163885 -0.025710 -0.536888 0.307808 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br S N N C C 0.092434 0.274762 0.051479 -0.163885 -0.025710 -0.229080 0.00000 -2.08095698e-01 -1.07123280e+00 -5.62545070e-04 1.04790043e+02 -5.10996117e+00 6.16391786e+01 -2.26046684e-02 -1.74233185e-02 2.24099027e+01 -23.8303 -7.8005 -7.1301 -0.0019 -0.0004 0.0014 175.4650 226.5456 298.5122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 175.4635 226.5454 298.5116 322.9176 445.4113 617.6868 650.2680 823.1726 825.8032 836.1850 1038.6521 1198.1835 1383.4969 1426.1291 3238.2151 9.4762 10.4053 25.2293 18.3213 6.3735 9.2560 12.8180 1.2843 8.8765 6.5298 2.5387 1.8876 7.9714 13.6173 1.0942 0.1719 0.3146 1.3246 1.1256 0.7450 2.0807 3.1934 0.5127 3.5665 2.6900 1.6136 1.5967 8.9896 16.3177 6.7603 0.0038 1.5691 19.9258 31.2721 0.1505 3.5003 1.5642 52.0712 56.2608 59.1903 29.0034 45.4162 22.4484 161.9319 7.4261 35 16 7 7 6 6 1 0.00 0.00 0.09 0.00 0.00 0.22 0.00 0.00 -0.27 0.00 0.00 0.14 0.00 0.00 -0.51 0.00 0.00 -0.46 0.00 0.00 -0.62 -0.04 0.13 0.00 0.17 0.17 0.00 -0.18 -0.35 0.00 -0.21 -0.09 0.00 0.02 -0.44 0.00 0.23 -0.28 0.00 0.51 -0.36 0.00 0.31 0.02 0.00 -0.51 0.33 0.00 -0.18 -0.09 0.00 -0.03 -0.50 0.00 -0.09 -0.10 0.00 -0.32 -0.20 0.00 -0.20 -0.23 0.00 -0.21 -0.04 0.00 0.04 0.32 0.00 0.38 0.02 0.00 0.58 -0.57 0.00 0.09 0.07 0.00 0.02 0.00 0.00 0.18 -0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 0.23 0.00 0.00 -0.39 0.00 0.00 0.27 0.00 0.00 -0.34 0.00 0.00 -0.77 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.50 0.00 0.00 -0.26 0.00 0.00 -0.59 0.00 0.00 0.19 0.00 0.00 0.55 0.04 0.00 0.00 0.28 -0.05 0.00 -0.33 0.19 0.00 -0.23 -0.57 0.00 -0.25 0.17 0.00 -0.10 0.33 0.00 -0.22 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 0.00 0.00 0.01 -0.01 0.00 0.04 0.00 0.02 -0.15 0.02 0.02 0.99 -0.02 0.00 0.00 0.05 -0.01 0.00 -0.17 0.53 0.00 -0.01 -0.03 0.00 0.30 -0.06 0.01 -0.07 -0.48 -0.03 -0.35 -0.42 0.23 0.02 -0.01 0.00 0.18 0.07 0.00 0.11 -0.13 0.00 0.04 0.14 0.00 -0.20 0.03 0.00 -0.51 -0.19 0.00 -0.74 -0.14 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.04 0.16 0.00 0.08 0.03 0.00 -0.26 -0.17 0.00 -0.03 0.01 0.00 0.89 -0.26 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 -0.07 0.00 -0.03 -0.01 0.00 0.08 0.23 0.00 -0.08 -0.07 0.00 0.89 -0.35 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.09 0.04 0.00 -0.12 -0.02 0.00 0.44 -0.36 0.00 -0.40 0.35 0.00 0.59 0.14 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.68 0.15 0.00 -0.65 -0.15 0.00 -0.09 0.09 0.00 0.10 -0.15 0.00 0.04 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.09 0.00 -0.27 -0.96 0.00 298.150 1.00000 1 2 3 4 5 6 7 35 16 7 7 6 6 1 78.91834 31.97207 14.00307 14.00307 12.00000 12.00000 1.00783 163.90438 278.13361 2020.69407 2298.82423 0.99998 -0.00559 0.0 0.00559 0.99998 -1.6E-4 0.0 1.6E-4 1.0 asymmetric 1 0.31141 0.04286 0.03768 6.48876 0.89313 0.78507 80787.7 252.45 325.95 429.49 464.61 640.85 888.71 935.59 1184.36 1188.15 1203.08 1494.39 1723.92 1990.54 2051.88 4659.06 0.030770 0.036365 0.037310 -0.000300 -597.343010 -597.337415 -597.336471 -597.374080 22.820 18.801 79.156 0.000 0.000 0.000 0.889 2.981 41.191 0.889 2.981 28.648 21.042 12.839 9.317 1 0.627 1.873 2.376 2 0.650 1.801 1.906 3 0.692 1.676 1.425 4 0.708 1.630 1.295 5 0.805 1.371 0.810 6 0.977 0.995 0.420 0.137414e+01 0.138030 0.317826 0.195613e+15 14.291399 32.907162 0.409461e-13 -13.387787 -30.826519 1 0.114646e+01 0.059358 0.136677 2 0.870705e+00 -0.060129 -0.138452 3 0.637616e+00 -0.195441 -0.450019 4 0.581119e+00 -0.235735 -0.542799 5 0.386439e+00 -0.412919 -0.950782 6 0.237333e+00 -0.624642 -1.438290 0.582883e+01 0.765581 1.762816 1 0.175075e+01 0.243223 0.560042 2 0.150406e+01 0.177264 0.408165 3 0.131028e+01 0.117364 0.270241 4 0.126662e+01 0.102645 0.236348 5 0.113193e+01 0.053819 0.123924 6 0.105347e+01 0.022621 0.052088 0.100000e+01 0.000000 0.000000 0.824786e+08 7.916341 18.228049 0.406889e+06 5.609476 12.916297 000266330 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5289 -2.7228 -0.0014 2.7737 -51.3427 -51.4527 -51.5269 -2.5229 -0.0159 -0.0105 0.0981 -0.0119 -0.0861 -2.5229 -0.0159 -0.0105 -90.0869 -17.5124 -0.0279 -28.3140 -5.4656 -0.0683 -25.1882 0.7192 0.0117 -0.0054 -1018.0820 -251.7022 -62.6486 2.2988 -0.1703 -8.3572 -0.0501 -0.0026 0.0112 -234.1131 -191.6464 -54.0406 -0.0094 -0.0121 3.9249 (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 -597.3737803 8.07E-9 6.692E-4 0.0307704 0.0363653 C01 [X(C2H1Br1N2S1)] 0.3119335 -1.0457242 0.0014831 -0.5321927 -0.0236357 -0.0001732 -0.0139593 0.0063948 -0.000172 0.0003403 -0.0001231 0.0668711 -0.2632843 -0.328239 0.0002388 -0.1961462 -0.5004541 0.0012844 0.003176 0.0028341 0.1504378 -0.8699756 -1.0489679 0.0009953 -0.2694352 -0.2066758 0.0012239 -0.0006194 -0.0023145 0.0138326 0.2403058 1.0512152 -0.0004443 0.4492422 0.5674455 -0.0030943 -0.0012281 0.0000368 -0.1703107 1.2583142 0.2064279 0.0003478 -0.0817875 -0.0617314 0.0000656 0.0000349 -0.0001057 -0.0724957 0.0664142 0.0857025 -0.0013117 0.0696678 0.0721309 0.0006136 -0.0015096 -0.0006583 -0.2215119 0.1004183 0.057497 0.0003473 0.0424183 0.1228901 0.0000787 -0.000194 0.0003307 0.2331767 103.3813788|9.2147551|63.0478312|-0.0389495|-0.022338|22.4099142 0.18773569 0.00480090 0.02196812 0.00004348 0.00002186 0.00716477 -0.00117272 -0.00035815 0.00001220 0.28668886 0.00257598 -0.00082334 0.00000396 0.00758661 0.07916710 0.00001049 -0.00001711 0.00332690 -0.00041979 0.00014842 0.03050956 -0.02569418 0.02198382 -0.00001582 -0.05013667 -0.08398123 0.00016156 0.61355743 0.00002916 0.00079144 -0.00000740 -0.00877168 -0.04115968 -0.00008167 -0.05176411 0.31627887 0.00001929 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0.32547108 0.00000317 0.00000218 -0.00152275 0.00000446 -0.00007160 0.00031989 -0.00000814 0.00001662 0.00630348 0.00000095 0.00002234 0.00353961 0.00002264 -0.00007832 0.00026781 0.00014680 -0.00025043 -0.03006555 -0.00016988 0.00035922 0.02115752 -0.00018070 0.00031120 0.00000331 -0.00005036 0.00008656 0.00055131 -0.00171551 -0.00007069 0.00045312 0.00156095 -0.00006262 -0.00063813 0.00124991 -0.00019378 0.00019144 -0.00100438 -0.00003962 -0.00053920 0.00014008 -0.00003104 -0.00002184 0.000180697 -0.000311202 -0.000003307 0.000050357 -0.000086556 -0.000551309 0.001715506 0.000070690 -0.000453121 -0.001560952 0.000062621 0.000638133 -0.001249909 0.000193781 -0.000191438 0.001004382 0.000039622 0.000539197 -0.000140081 0.000031044 0.000021845 164.00379999999996 AuxInfo=1/0/N:6,5,1,3,4,2/CRV:1.3,2.3,4.2,5.2/rA:7BrSN2N2C3C3H/rB:;;s2s3;s1s3;s2s5;s6;/rC:;;;;;;;