Gaussian 09 GINC-KIMIK2028 CBGUSER 000022747 EM64L-G09RevD.01 28-Apr-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 239.84959999999995 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.1,8.1/rA:12BrBrO1O1C3C3CCHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14877.inp" -scrdir="/scratch/" chk=000022747.chk nprocshared=4 mem=7GB #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 000022747 1 2 3 4 5 6 7 8 9 10 11 12 79 79 16 16 12 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 6 7 7 8 8 7 8 5 6 6 7 8 9 10 11 12 1.9407 1.9408 1.2237 1.2237 1.5153 1.5036 1.5035 1.0912 1.0913 1.0912 1.0914 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 3 3 6 4 4 5 1 1 1 5 5 9 2 2 2 6 6 11 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 7 5 8 8 5 9 10 9 10 10 6 11 12 11 12 12 116.6155 126.0604 117.3236 116.6115 126.0603 117.3277 109.5469 106.2559 106.8168 111.0654 110.9872 111.9459 109.5393 106.1876 106.8761 111.1054 110.9631 111.9452 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 3 3 7 7 3 3 3 6 6 6 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 8 4 8 1 9 10 1 9 10 2 11 12 2 11 12 0.005 -179.7565 -179.7452 0.4933 -1.8548 -118.9244 115.8564 177.8689 60.7993 -64.4199 3.0515 120.0565 -114.7134 -177.2123 -60.2073 65.0229 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 55 100 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 12 12 12 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= 1485 NPrTT= 7171 LenC2= 1468 LenP2D= 5540. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 90 RedAO= T EigKep= 2.79D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00113 0.00268 0.02596 0.02817 0.05753 0.06801 0.06951 0.08022 0.13499 0.14604 0.15421 0.15965 0.16096 0.16508 0.18985 0.22371 0.22873 0.24547 0.25175 0.26643 0.28021 0.31901 0.33000 0.34089 0.34596 0.34745 0.35175 0.85512 0.93774 RFO step: Lambda=-6.64574540D-08. 1 2 3 0.00261199 0.00000409 0.00000000 0.00000361 0.00000038 0.00000038 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 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.76565 3.76544 2.36578 2.36595 2.95342 2.87436 2.87427 2.08422 2.08424 2.08419 2.08438 2.09495 2.20158 1.98665 2.09477 2.20144 1.98698 1.97728 1.87671 1.87717 1.92485 1.92467 1.87972 1.97745 1.87748 1.87655 1.92495 1.92434 1.87962 -3.14086 0.00145 0.00075 -3.14011 -0.00076 -2.10520 2.10413 3.14080 1.03636 -1.03749 0.00499 2.11060 -2.09900 -3.13738 -1.03177 1.04181 -0.00003 -0.00002 0.00005 -0.00004 -0.00001 -0.00005 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00005 0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00045 -0.00002 0.00006 0.00007 -0.00019 -0.00009 -0.00005 0.00007 0.00009 0.00005 -0.00006 -0.00014 -0.00008 0.00021 0.00019 -0.00008 -0.00011 0.00003 0.00049 0.00019 0.00000 -0.00010 -0.00063 -0.00016 -0.00023 0.00039 0.00008 0.00021 -0.00030 -0.00204 -0.00200 -0.00163 -0.00158 -0.00034 -0.00099 -0.00014 -0.00078 -0.00144 -0.00059 -0.00233 -0.00268 -0.00287 -0.00238 -0.00273 -0.00292 -0.00002 -0.00014 0.00004 -0.00009 0.00004 -0.00010 -0.00004 0.00002 0.00002 0.00007 0.00001 0.00013 -0.00010 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00014 -0.00004 -0.00008 -0.00003 -0.00002 0.00005 0.00009 0.00021 -0.00024 0.00006 -0.00017 0.00081 0.00022 0.00030 -0.00030 -0.00060 -0.00074 -0.00065 -0.00005 -0.00019 -0.00010 -0.00140 -0.00143 -0.00175 -0.00076 -0.00079 -0.00111 -0.00047 -0.00015 0.00009 -0.00002 -0.00015 -0.00019 -0.00010 0.00009 0.00011 0.00012 -0.00005 -0.00001 -0.00018 0.00019 0.00017 -0.00007 -0.00011 0.00006 0.00064 0.00015 -0.00008 -0.00013 -0.00065 -0.00010 -0.00014 0.00060 -0.00017 0.00027 -0.00047 -0.00123 -0.00178 -0.00133 -0.00187 -0.00093 -0.00173 -0.00079 -0.00083 -0.00163 -0.00069 -0.00373 -0.00411 -0.00462 -0.00314 -0.00352 -0.00403 3.76517 3.76528 2.36587 2.36592 2.95328 2.87418 2.87417 2.08431 2.08436 2.08431 2.08434 2.09494 2.20140 1.98684 2.09494 2.20137 1.98687 1.97734 1.87735 1.87732 1.92476 1.92454 1.87907 1.97734 1.87734 1.87715 1.92479 1.92461 1.87915 3.14109 -0.00032 -0.00057 3.14120 -0.00170 -2.10693 2.10334 3.13997 1.03473 -1.03818 0.00126 2.10650 -2.10362 -3.14053 -1.03529 1.03778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000024 0.007489 0.002612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.504933e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 6 7 7 8 8 7 8 5 6 6 7 8 9 10 11 12 1.9927 1.9926 1.2519 1.252 1.5629 1.521 1.521 1.1029 1.1029 1.1029 1.103 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 6 4 4 5 1 1 1 5 5 9 2 2 2 6 6 11 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 7 5 8 8 5 9 10 9 10 10 6 11 12 11 12 12 120.032 126.1411 113.8269 120.0216 126.1329 113.8454 113.29 107.5277 107.5537 110.2856 110.2754 107.7002 113.2994 107.5716 107.5186 110.2915 110.2568 107.6943 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3 3 7 7 3 3 3 6 6 6 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 4 8 4 8 1 9 10 1 9 10 2 11 12 2 11 180.0417 0.0833 0.0432 180.0848 -0.0437 -120.6193 120.558 179.9547 59.3791 -59.4436 0.2859 120.9287 -120.2639 -179.7588 -59.1159 -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 0 239.84959999999995 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.1,8.1/rA:12BrBrO1O1C3C3CCHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;; 0.000000 6.738403 0.000000 2.993735 5.153736 0.000000 5.153923 2.994018 2.611701 0.000000 2.824853 4.264809 1.223750 2.335579 0.000000 4.265161 2.824716 2.335636 1.223740 1.515300 0.000000 1.940708 4.824405 2.434051 3.672481 1.503602 2.578489 0.000000 4.825210 1.940775 3.672479 2.433961 2.578469 1.503513 2.895732 0.000000 2.478426 4.701900 3.135947 4.003943 2.151959 2.868232 1.091177 2.843090 0.000000 2.486500 4.781483 3.119798 4.023859 2.151065 2.893802 1.091280 2.886295 1.808762 0.000000 4.695799 2.477519 4.003670 3.141856 2.864539 2.152390 2.828042 1.091193 2.365549 3.004124 0.000000 4.790185 2.487457 4.024540 3.113654 2.897979 2.150747 2.901983 1.091358 3.042623 2.481339 1.808833 0.000000 3.2434326 0.2632513 0.2443159 -9.98919 -1.04018 -1.00707 -0.80781 -0.79534 -0.72788 -0.67050 -0.60250 -0.50151 -0.49969 -0.49320 -0.46042 -0.43058 -0.40465 -0.40198 -0.38602 -0.38262 -0.35653 -0.27555 -0.26697 -0.26547 -0.26389 -0.25652 -0.24155 -0.16096 -0.07772 -0.05006 -0.04421 -0.00133 0.02204 0.03749 0.04152 0.04391 0.05498 0.09273 0.09856 0.11913 0.12188 0.12748 0.19012 0.20184 0.23053 0.23770 0.23992 0.25037 0.27669 0.29479 0.30689 0.34338 0.37833 0.38465 0.39650 0.42456 0.43502 0.44478 0.45459 0.45836 0.46199 0.48541 0.52374 0.57046 0.57208 0.62722 0.67037 0.74991 0.77465 0.78889 0.81314 0.84607 0.95138 0.97780 0.99855 1.07326 1.16035 1.22904 1.56051 1.67235 6.18270 7.64794 22.29238 22.51106 22.52800 22.59453 41.46519 41.50847 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 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 -18.81085 -18.81085 -10.03485 -10.03476 -9.98921 -9.98919 -1.04018 -1.00707 -0.80781 -0.79534 -0.72788 -0.67050 -0.60250 -0.50151 -0.49969 -0.49320 -0.46042 -0.43058 -0.40465 -0.40198 -0.38602 -0.38262 -0.35653 -0.27555 -0.26697 -0.26547 -0.26389 -0.25652 -0.24155 -0.16096 -0.07772 -0.05006 -0.04421 -0.00133 0.02204 0.03749 0.04152 0.04391 0.05498 0.09273 0.09856 0.11913 0.12188 0.12748 0.19012 0.20184 0.23053 0.23770 0.23992 0.25037 0.27669 0.29479 0.30689 0.34338 0.37833 0.38465 0.39650 0.42456 0.43502 0.44478 0.45459 0.45836 0.46199 0.48541 0.52374 0.57046 0.57208 0.62722 0.67037 0.74991 0.77465 0.78889 0.81314 0.84607 0.95138 0.97780 0.99855 1.07326 1.16035 1.22904 1.56051 1.67235 6.18270 7.64794 22.29238 22.51106 22.52800 22.59453 41.46519 41.50847 0.00000 0.00001 -0.00034 0.00008 -0.00026 -0.00009 0.01057 0.01392 0.26038 0.32058 0.29775 -0.28216 0.16181 0.04084 0.00886 -0.00192 -0.00413 -0.07612 -0.00300 -0.00037 0.10210 -0.07951 -0.00118 0.00774 0.00083 -0.00704 0.00059 -0.01292 0.00319 0.00199 -0.13455 -0.14635 -0.03389 0.03289 0.00156 -0.01115 -0.03094 -0.00685 0.00896 -0.06080 -0.00861 -0.02079 -0.01390 -0.01104 -0.01000 -0.00117 0.00089 -0.00058 0.00664 -0.04471 -0.00070 0.00186 0.02411 -0.13699 -0.00356 0.10841 -0.08134 0.05993 0.00058 0.02206 0.00080 -0.03996 0.01965 0.02867 0.04590 -0.04338 -0.06996 0.01826 -0.00009 -0.05790 0.01040 0.00551 -0.04689 -0.04358 -0.05441 -0.00083 -0.03200 0.06022 0.00693 -0.00210 -0.00076 0.00214 -1.53680 -1.65746 0.03521 -0.03054 -0.00362 0.01361 0.00048 0.00131 0.00013 0.00012 0.00082 -0.00011 -0.00039 0.00214 -0.00066 0.01226 0.14116 0.18255 0.20014 -0.22088 0.13040 0.04495 0.01129 -0.00154 -0.00563 -0.11284 -0.00852 -0.00018 0.13199 -0.11244 -0.00278 0.00157 0.00162 -0.01921 0.00209 -0.02263 -0.01246 0.00573 -0.38317 -0.42708 -0.09819 0.12217 0.00728 0.03193 -0.13369 -0.02443 0.14817 -0.26205 0.07919 0.03337 0.02571 -0.01869 -0.27218 0.01308 -0.31381 0.08171 0.05224 0.16373 -0.00298 0.01197 0.30681 -0.66539 -0.02481 0.52337 -0.78780 0.03641 -0.00452 0.02984 0.01742 0.07401 -0.01528 -0.07314 0.69053 -0.62117 -0.18190 0.11297 0.01496 -0.28425 -0.25977 -0.00787 -0.27159 -0.39063 -0.39751 -0.00304 0.00823 0.21524 0.04199 0.05392 -0.10041 0.04637 2.34045 3.11609 -0.10087 0.03241 -0.05799 0.01130 -0.01660 0.00093 -0.00004 0.00006 0.00005 0.00008 0.00046 -0.00050 -0.00510 -0.00855 -0.07153 -0.07864 -0.02401 -0.02622 0.06155 0.03581 0.01620 -0.00495 -0.00932 -0.16510 -0.00695 0.00119 0.37167 -0.30452 -0.00838 -0.01888 -0.02282 0.05551 -0.02557 0.07220 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-0.19021 -0.26928 -0.17741 0.26499 -0.94538 -0.14123 -0.08497 0.29908 -0.25573 -0.26701 -0.41658 0.11312 -1.10338 1.41336 1.51791 0.07921 -0.72289 2.00268 -0.55031 -0.03892 0.25491 -0.15831 0.07976 -0.07934 0.08249 -0.07631 -0.10473 -0.00768 0.03071 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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|12 H 1S|2S 1.21465 0.77396 0.90276 1.37671 1.37296 0.14044 0.52823 0.54214 0.02100 0.02114 0.02033 1.21465 0.77394 0.90318 1.37677 1.37247 0.14084 0.52834 0.54169 0.02100 0.02114 0.02034 1.13258 0.85904 0.98885 0.85455 1.31811 1.14268 0.89860 0.36404 0.22382 0.30611 1.13258 0.85904 0.98885 0.85453 1.31818 1.14260 0.89863 0.36408 0.22376 0.30609 1.17456 0.81384 0.79956 0.28448 0.91861 0.89322 0.68752 0.06891 0.00109 0.14291 1.17456 0.81384 0.79956 0.28454 0.91863 0.89321 0.68755 0.06897 0.00106 0.14289 1.17429 0.81408 0.72213 0.86686 0.76805 0.93306 0.97177 0.11354 0.15824 0.29489 1.17429 0.81408 0.72214 0.86677 0.76813 0.93308 0.97164 0.11343 0.15817 0.29501 0.50716 0.19169 0.50653 0.19036 0.50732 0.19259 0.50634 0.18949 -0.0008 4.8707 -0.2027 4.8749 -76.4662 -68.9720 -62.0251 -0.0006 0.0171 -0.1312 -7.3117 0.1824 7.1293 -0.0006 0.0171 -0.1312 0.0104 -43.1401 -3.0490 -0.0002 -21.0901 -0.0653 -0.0222 -16.5291 -0.9575 0.0535 -2356.1482 -437.2241 -87.8763 -0.0207 -0.4394 0.0226 -1.2753 0.6802 -2.5043 -509.8205 -431.1360 -77.8172 -0.8633 0.2196 -0.0011 0 0 0 0 0 0 0 0 0 0 0 0 239.84959999999995 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.1,8.1/rA:12BrBrO1O1C3C3CCHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;; 0.000000 7.312103 0.000000 3.155501 4.805481 0.000000 4.805049 3.155513 3.553692 0.000000 2.946392 4.390214 1.251916 2.442978 0.000000 4.390095 2.946410 2.443029 1.252005 1.562884 0.000000 1.992694 5.525495 2.475280 2.820560 1.521048 2.583964 0.000000 5.525749 1.992584 2.821129 2.475221 2.584192 1.520996 3.941995 0.000000 2.551680 5.633213 3.183831 2.771750 2.166396 2.834202 1.102922 4.249020 0.000000 2.552061 5.631835 3.183418 2.771985 2.166276 2.834556 1.102935 4.250056 1.781177 0.000000 5.631073 2.552197 2.768150 3.185378 2.832528 2.166412 4.248790 1.102905 4.795818 4.455099 0.000000 5.634604 2.551506 2.776630 3.181764 2.836546 2.166049 4.250395 1.103008 4.453034 4.798183 1.781155 0.000000 4.9298007 0.2253620 0.2160995 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= 90 90 90 90 90 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1485 NPrTT= 7171 LenC2= 1468 LenP2D= 5497. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 90 RedAO= T EigKep= 4.17D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -331.426439911195 -331.270872661691 0.155567249504 -331.483054174481 -0.212181512790 -331.593909931882 -0.110855757400 -331.598105849832 -0.004195917950 -331.598276987845 -0.000171138013 -331.598284527272 -0.000007539427 -331.598285556961 -0.000001029689 -331.598285702283 -0.000000145322 -331.598285736070 -0.000000033788 -331.598285736847 -0.000000000777 -331.598285736850 -0.000000000004 -331.598285736855 -0.000000000004 -331.598285737 13 3.130178192318e+02 -1.385787639022e+03 4.310681184098e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341636. IVT= 43954 IEndB= 43954 NGot= 939524096 MDV= 931093583 LenX= 931093583 LenY= 931085042 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.21387002e-04 1.91627683e+00 -7.97387821e-02 1 2 3 4 5 6 7 8 9 10 11 12 35 35 8 8 6 6 6 6 1 1 1 1 0.025526301 0.002968820 0.000277065 -0.025532650 0.002970223 0.000350004 0.025256594 -0.029034656 0.000294240 -0.025275306 -0.029057753 0.000614430 -0.004110632 0.017372183 -0.000197331 0.004157302 0.017332060 -0.001333407 0.003877354 -0.004182378 0.000859545 -0.003878889 -0.004068617 0.001437527 -0.004896770 0.006526804 0.003364116 -0.004326263 0.006360412 -0.004308099 0.005002777 0.006599964 0.003111960 0.004200184 0.006212937 -0.004470049 0.029057753 0.012134834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -331.622123211789 -331.622207799762 -0.000084587973 -331.622206915460 0.000000884302 -331.622208472129 -0.000001556669 -331.622208800783 -0.000000328654 -331.622208808483 -0.000000007701 -331.622208809619 -0.000000001135 -331.622208809875 -0.000000000257 -331.622208809876 -0.000000000001 -331.622208810 9 3.124803288963e+02 -1.369835373074e+03 4.234926108245e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341636. IVT= 43954 IEndB= 43954 NGot= 939524096 MDV= 931093583 LenX= 931093583 LenY= 931085042 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= 4095 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 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 -18.821463 -18.821450 -10.047918 -10.047861 -9.986187 -9.986175 -1.024248 -1.009666 -0.782978 -0.782215 -0.710569 -0.684295 -0.590362 -0.501706 -0.478679 -0.472175 -0.442905 -0.437389 -0.407968 -0.386184 -0.382388 -0.365711 -0.364436 -0.298448 -0.262754 -0.262291 -0.261785 -0.261320 -0.239647 -0.168886 -0.082301 -0.063089 -0.059971 0.022437 0.032230 0.032539 0.044118 0.047893 0.052392 0.091213 0.111900 0.124271 0.128619 0.138856 0.168284 0.171763 0.215919 0.228816 0.244253 0.267111 0.275916 0.296966 0.324164 0.331348 0.337558 0.365320 0.369964 0.374292 0.432943 0.446834 0.451317 0.454385 0.460404 0.487919 0.491654 0.545217 0.607083 0.613974 0.684267 0.755627 0.781069 0.790372 0.819534 0.888475 0.917211 0.956883 1.006924 1.070182 1.115779 1.193067 1.602362 1.607969 6.129478 7.046270 22.310395 22.466051 22.549371 22.555398 41.470279 41.475657 29.116449 29.116463 15.957062 15.954090 15.956143 15.956540 2.599571 2.735877 0.855704 0.976309 1.369830 1.136301 1.545249 1.595161 1.435468 1.073725 1.013855 2.275207 2.151084 0.974547 1.553389 1.990484 1.146691 2.319728 0.781875 0.870437 0.745104 0.722595 2.315227 2.136858 1.385240 1.379793 2.106316 0.623338 0.262884 0.432209 0.239864 0.226340 0.298110 1.520921 1.312946 0.902061 1.228338 1.113130 1.525560 1.749856 2.116718 1.302924 1.169598 1.052177 2.123604 2.110657 1.302638 1.574673 1.877415 1.279347 1.542155 1.584477 1.849337 1.011148 1.224430 1.031100 1.283400 3.446147 2.332197 1.810432 2.280389 2.032693 2.674784 2.583202 2.534184 2.671090 2.710249 3.075424 3.146966 2.812016 2.517533 2.568863 2.738921 2.558733 5.131478 5.137690 2.979553 3.224399 57.416680 57.398372 57.386693 57.375424 105.844521 105.844864 3.124803288963D+02 PT1895.300S 2017-04-28T10:34:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O O C C C C H H H H 0.085692 0.085648 -0.088366 -0.088320 0.215301 0.215186 -0.816911 -0.816755 0.301155 0.303113 0.300089 0.304169 0.00000 -9.98618 -1.02425 -1.00967 -0.78298 -0.78221 -0.71057 -0.68429 -0.59036 -0.50171 -0.47868 -0.47218 -0.44291 -0.43739 -0.40797 -0.38618 -0.38239 -0.36571 -0.36444 -0.29845 -0.26275 -0.26229 -0.26179 -0.26132 -0.23965 -0.16889 -0.08230 -0.06309 -0.05997 0.02244 0.03223 0.03254 0.04412 0.04789 0.05239 0.09121 0.11190 0.12427 0.12862 0.13886 0.16828 0.17176 0.21592 0.22882 0.24425 0.26711 0.27592 0.29697 0.32416 0.33135 0.33756 0.36532 0.36996 0.37429 0.43294 0.44683 0.45132 0.45439 0.46040 0.48792 0.49165 0.54522 0.60708 0.61397 0.68427 0.75563 0.78107 0.79037 0.81953 0.88848 0.91721 0.95688 1.00692 1.07018 1.11578 1.19307 1.60236 1.60797 6.12948 7.04627 22.31040 22.46605 22.54937 22.55540 41.47028 41.47566 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 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 -18.82146 -18.82145 -10.04792 -10.04786 -9.98619 -9.98618 -1.02425 -1.00967 -0.78298 -0.78221 -0.71057 -0.68429 -0.59036 -0.50171 -0.47868 -0.47218 -0.44291 -0.43739 -0.40797 -0.38618 -0.38239 -0.36571 -0.36444 -0.29845 -0.26275 -0.26229 -0.26179 -0.26132 -0.23965 -0.16889 -0.08230 -0.06309 -0.05997 0.02244 0.03223 0.03254 0.04412 0.04789 0.05239 0.09121 0.11190 0.12427 0.12862 0.13886 0.16828 0.17176 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-0.83103 0.31425 0.48363 0.55109 0.52341 0.05569 0.73246 0.02404 -0.06885 -0.04913 -0.21931 -0.01502 0.01346 0.26269 0.27927 -0.24156 0.17730 0.14416 0.59378 0.03029 0.56530 -0.00068 -0.07509 0.13546 -1.15478 -1.36276 0.72640 1.44203 1.71715 -0.45805 0.82344 0.24546 0.04589 -0.23249 0.06644 -0.09865 0.05867 -0.10447 -0.08510 0.02233 -0.00403 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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|12 H 1S|2S 1.21518 0.77208 0.98312 1.37277 1.28865 0.23569 0.55236 0.46557 0.02067 0.02144 0.02113 1.21517 0.77208 0.98315 1.37276 1.28863 0.23569 0.55231 0.46552 0.02067 0.02144 0.02113 1.13260 0.85904 0.98625 0.86597 1.36153 0.91356 1.07296 0.41852 0.32830 0.19451 1.13260 0.85904 0.98625 0.86602 1.36155 0.91356 1.07290 0.41855 0.32832 0.19455 1.17470 0.81382 0.80069 0.35459 0.91294 0.65892 0.86838 0.03243 0.15405 0.02184 1.17470 0.81382 0.80070 0.35462 0.91295 0.65891 0.86834 0.03237 0.15409 0.02180 1.17435 0.81415 0.72027 0.86935 0.75133 0.97567 0.90550 0.09527 0.28441 0.16969 1.17435 0.81415 0.72025 0.86939 0.75141 0.97562 0.90553 0.09520 0.28438 0.16974 0.49895 0.18394 0.49894 0.18392 0.49895 0.18385 0.49891 0.18407 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O O C C C C H H H H 0.051349 0.051438 -0.133251 -0.133342 0.207625 0.207711 -0.759985 -0.760017 0.317114 0.317145 0.317200 0.317014 0.00000 -5.56088621e-04 -3.62404712e-03 -8.21270296e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0014 -0.0092 -0.0002 0.0093 -73.1941 -62.5359 -70.4817 0.0982 7.2619 -0.0964 -4.4569 6.2013 -1.7445 0.0982 7.2619 -0.0964 -0.0039 -98.4095 4.3667 0.1057 -38.3805 1.5108 -0.2980 -36.9457 1.1900 3.7772 -2818.1301 -191.4402 -334.9688 -3.1457 18.4440 -1.7146 0.7000 95.3416 0.0652 -518.0587 -517.9886 -80.2929 0.4520 34.4541 -0.8102 0 -331.6222088 9.581E-9 4.233E-5 -3.3135853,4.6105513,-1.296966,0.0730029,5.3990483,-0.0716349 C01 [X(C4H4Br2O2)] -0.0005561 -0.003624 -0.0000821 @ -0.000035400 0.000015206 0.000007026 0.000021111 0.000011540 0.000004238 0.000019614 0.000002578 -0.000048529 -0.000013483 0.000014377 -0.000041891 -0.000014644 0.000000949 0.000102048 -0.000007744 -0.000032390 0.000026915 0.000079500 -0.000019370 -0.000141381 -0.000033717 -0.000016893 0.000078658 -0.000045657 0.000013647 0.000045980 -0.000012419 -0.000010044 0.000036380 0.000008034 -0.000010155 -0.000030476 0.000034804 0.000030556 -0.000038967 239.84959999999995 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.1,8.1/rA:12BrBrO1O1C3C3CCHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000022747 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H4Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.84959999999995 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.1,8.1/rA:12BrBrO1O1C3C3CCHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16595.inp" -scrdir="/scratch/" chk=000022747-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 000022747 1 2 3 4 5 6 7 8 9 10 11 12 79 79 16 16 12 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 (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| 0.000158 0.000043 0.008451 0.003017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.055148e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 302.2402398361 90 198 90 29 29 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 239.84959999999995 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.1,8.1/rA:12BrBrO1O1C3C3CCHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;; 0.000000 7.312103 0.000000 3.155501 4.805481 0.000000 4.805048 3.155513 3.553692 0.000000 2.946392 4.390214 1.251916 2.442977 0.000000 4.390094 2.946411 2.443029 1.252004 1.562884 0.000000 1.992694 5.525494 2.475281 2.820560 1.521048 2.583964 0.000000 5.525749 1.992584 2.821129 2.475221 2.584192 1.520996 3.941995 0.000000 2.551679 5.633212 3.183831 2.771749 2.166395 2.834201 1.102922 4.249020 0.000000 2.552061 5.631835 3.183419 2.771985 2.166277 2.834556 1.102935 4.250056 1.781178 0.000000 5.631072 2.552197 2.768149 3.185378 2.832528 2.166413 4.248790 1.102904 4.795818 4.455099 0.000000 5.634603 2.551506 2.776630 3.181764 2.836546 2.166049 4.250394 1.103008 4.453033 4.798183 1.781155 0.000000 C4H4Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 239.84959999999995 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.1,8.1/rA:12BrBrO1O1C3C3CCHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;; 4.9298002 0.2253620 0.2160995 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= 1485 NPrTT= 7171 LenC2= 1468 LenP2D= 5497. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 90 RedAO= T EigKep= 4.17D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -331.456318484548 -331.327072730648 0.129245753899 -331.575614165446 -0.248541434797 -331.614192049540 -0.038577884095 -331.622033344190 -0.007841294650 -331.622192242446 -0.000158898255 -331.622201541132 -0.000009298687 -331.622201568585 -0.000000027453 -331.622201927027 -0.000000358442 -331.622201930686 -0.000000003658 -331.622201930850 -0.000000000164 -331.622201930852 -0.000000000002 -331.622201930856 -0.000000000004 -331.622201931 13 3.124803730317e+02 -1.369835433212e+03 4.234926184134e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341780. IVT= 44098 IEndB= 44098 NGot= 939524096 MDV= 931093439 LenX= 931093439 LenY= 931084898 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523882 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9310433. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.54D-15 2.56D-09 XBig12= 1.70D+02 8.34D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.54D-15 2.56D-09 XBig12= 1.05D+02 3.09D+00. 36 vectors produced by pass 2 Test12= 4.54D-15 2.56D-09 XBig12= 2.03D-01 9.27D-02. 36 vectors produced by pass 3 Test12= 4.54D-15 2.56D-09 XBig12= 2.51D-04 3.38D-03. 29 vectors produced by pass 4 Test12= 4.54D-15 2.56D-09 XBig12= 8.08D-08 5.95D-05. 8 vectors produced by pass 5 Test12= 4.54D-15 2.56D-09 XBig12= 6.18D-12 4.75D-07. 2 vectors produced by pass 6 Test12= 4.54D-15 2.56D-09 XBig12= 6.56D-16 6.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 183 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.753 -10.439 66.433 -0.035 0.024 35.161 181.088 -36.449 154.435 -0.083 0.043 52.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT214.400S 2017-04-28T10:35:54.000+02:00 -18.82147 -18.82145 -10.04792 -10.04786 -9.98619 -9.98618 -1.02425 -1.00967 -0.78298 -0.78221 -0.71057 -0.68429 -0.59036 -0.50171 -0.47868 -0.47217 -0.44291 -0.43739 -0.40797 -0.38618 -0.38239 -0.36571 -0.36444 -0.29845 -0.26275 -0.26229 -0.26178 -0.26132 -0.23965 -0.16888 -0.08230 -0.06309 -0.05997 0.02245 0.03221 0.03255 0.04409 0.04789 0.05238 0.09121 0.11190 0.12428 0.12862 0.13886 0.16829 0.17176 0.21591 0.22882 0.24426 0.26712 0.27591 0.29696 0.32418 0.33135 0.33755 0.36530 0.36996 0.37428 0.43292 0.44684 0.45128 0.45439 0.46037 0.48792 0.49164 0.54522 0.60711 0.61399 0.68427 0.75561 0.78109 0.79038 0.81954 0.88849 0.91722 0.95688 1.00693 1.07019 1.11578 1.19306 1.60235 1.60795 6.12950 7.04631 22.31040 22.46605 22.54938 22.55540 41.47028 41.47565 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O O C C C C H H H H 0.051350 0.051439 -0.133249 -0.133340 0.207611 0.207696 -0.759966 -0.759997 0.317109 0.317141 0.317196 0.317010 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br Br O O C C C C 0.051350 0.051439 -0.133249 -0.133340 0.207611 0.207696 -0.125716 -0.125792 0.00000 5.52805799e-04 1.78041217e-04 3.62003548e-03 1.25752835e+02 -1.04387647e+01 6.64331985e+01 -3.49511841e-02 2.43498035e-02 3.51609000e+01 -8.8655 -1.4157 -0.0005 -0.0003 0.0005 4.7838 23.8806 47.0435 49.8204 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 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 23.8805 47.0432 49.6431 86.1222 141.4545 227.1685 227.2845 331.6296 478.0037 545.2207 546.5510 685.6759 701.2349 778.3122 794.7238 885.7240 953.7070 1086.5131 1105.6441 1131.0037 1239.8209 1258.0937 1394.1143 1395.5325 1623.0231 1635.4485 3041.1640 3041.9608 3108.5465 3108.8458 9.4967 3.1760 3.2197 11.6128 33.1013 16.5828 11.7504 3.3711 9.4916 10.2092 2.0325 5.3222 6.7741 8.4178 1.6921 2.0165 3.3808 1.0473 2.6678 1.2149 1.3778 1.7219 1.0948 1.1005 10.6196 10.8277 1.0577 1.0583 1.1036 1.1036 0.0032 0.0041 0.0047 0.0507 0.3902 0.5042 0.3576 0.2184 1.2778 1.7881 0.3577 1.4743 1.9626 3.0044 0.6297 0.9321 1.8117 0.7284 1.9215 0.9156 1.2478 1.6058 1.2536 1.2627 16.4819 17.0632 5.7638 5.7700 6.2829 6.2846 1.1588 20.8085 0.0005 2.5994 0.0000 6.1645 0.7398 0.4239 0.0000 121.0723 0.0595 0.0000 3.6690 0.0036 21.2722 0.0004 40.6727 4.2016 0.0001 0.0002 32.2740 0.0007 96.5158 0.0254 0.0398 144.7583 29.8669 0.7603 0.3421 0.2094 35 35 8 8 6 6 6 6 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 -0.30 0.00 0.00 -0.30 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 -0.22 0.00 0.00 -0.22 0.13 -0.12 -0.32 -0.13 0.12 -0.32 0.13 -0.12 -0.32 -0.14 0.12 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.22 0.00 0.00 -0.22 0.02 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