Gaussian 09 GINC-KIMIK2028 CBGUSER 000068100 EM64L-G09RevD.01 1-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 255.849 0 1 AuxInfo=1/0/N:9,7,6,8,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,7.1,9.1/rA:11BrBrOO1O1C3C3C3C3HH/rB:;;;;s1;s2s6;s3s4s6;s5s7;s9;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4163.inp" -scrdir="/scratch/" chk=000068100.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 000068100 1 2 3 4 5 6 7 8 9 10 11 79 79 16 16 16 12 12 12 12 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 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 1 2 3 3 4 5 6 6 7 9 6 7 8 11 8 9 7 8 9 10 1.8767 1.8806 1.3533 0.981 1.2203 1.2263 1.3477 1.4797 1.4949 1.0986 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 8 1 1 7 2 2 6 3 3 4 5 5 7 3 6 6 6 7 7 7 8 8 8 9 9 9 11 7 8 8 6 9 9 4 6 6 7 10 10 111.9956 124.9628 113.1603 121.8696 123.717 114.9665 121.3007 125.2686 109.9725 124.6938 123.6529 119.3847 116.9623 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 11 11 1 1 8 8 1 1 7 7 2 2 6 6 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 7 7 7 7 8 8 8 8 9 9 9 9 4 6 2 9 2 9 3 4 3 4 5 10 5 10 -1.3499 -178.5224 -179.5401 -1.06 1.5149 179.995 88.129 -89.0634 -92.8115 89.9962 -0.821 179.2269 -179.4264 0.6215 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 47 100 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= 1596 NPrTT= 7915 LenC2= 1538 LenP2D= 5768. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 96 RedAO= T EigKep= 2.62D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00831 0.01033 0.01831 0.02042 0.02303 0.02722 0.05586 0.07058 0.11685 0.15966 0.16305 0.19467 0.21893 0.22048 0.24838 0.24994 0.25003 0.25019 0.30593 0.33264 0.33919 0.34324 0.51303 0.53139 0.58451 0.90330 0.94066 RFO step: Lambda=-2.11952818D-06. 1 2 3 0.00272338 0.00000420 0.00000000 0.00000254 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3.69548 3.68151 2.62465 1.88469 2.35595 2.36741 2.58006 2.84840 2.81847 2.10403 1.92089 2.15489 1.94891 2.17855 2.06950 2.02169 2.19199 2.17347 1.93114 2.17806 2.17394 2.12656 1.98269 -0.02488 -3.13359 -3.13268 0.00498 0.05653 -3.08900 1.55832 -1.55028 -1.62601 1.54857 0.02156 -3.12071 -3.11619 0.02473 0.00041 0.00035 -0.00005 -0.00028 -0.00031 -0.00007 0.00010 -0.00018 0.00023 0.00006 0.00021 -0.00027 -0.00011 0.00038 0.00030 -0.00008 -0.00022 -0.00001 0.00002 -0.00001 -0.00002 -0.00008 0.00010 0.00004 0.00003 -0.00005 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00003 -0.00005 0.00002 0.00002 -0.00003 -0.00002 0.00030 0.00007 0.00008 0.00004 -0.00008 -0.00004 0.00003 -0.00022 -0.00007 -0.00007 0.00013 -0.00002 -0.00025 0.00028 -0.00035 -0.00010 0.00046 -0.00016 0.00013 0.00003 0.00001 -0.00020 0.00019 -0.00002 0.00018 0.00028 0.00026 -0.00001 -0.00003 -0.00030 -0.00009 -0.00003 0.00018 0.00015 0.00008 0.00017 0.00010 0.00226 0.00204 -0.00001 -0.00053 -0.00035 -0.00009 0.00006 -0.00074 0.00050 0.00017 0.00114 -0.00143 -0.00065 0.00200 0.00091 -0.00027 -0.00063 -0.00006 0.00009 0.00001 -0.00009 -0.00055 0.00064 0.00216 0.00106 -0.00243 0.00027 -0.00014 0.00256 -0.00006 -0.00115 -0.00214 -0.00324 0.00109 0.00147 -0.00155 -0.00117 0.00256 0.00211 0.00007 -0.00049 -0.00043 -0.00013 0.00008 -0.00096 0.00043 0.00011 0.00127 -0.00145 -0.00090 0.00228 0.00055 -0.00037 -0.00018 -0.00022 0.00022 0.00003 -0.00008 -0.00075 0.00083 0.00214 0.00124 -0.00215 0.00053 -0.00015 0.00253 -0.00035 -0.00124 -0.00217 -0.00306 0.00124 0.00155 -0.00138 -0.00107 3.69804 3.68361 2.62472 1.88420 2.35552 2.36728 2.58014 2.84743 2.81890 2.10414 1.92216 2.15343 1.94801 2.18083 2.07005 2.02132 2.19181 2.17325 1.93136 2.17809 2.17386 2.12580 1.98352 -0.02275 -3.13235 -3.13483 0.00551 0.05638 -3.08647 1.55797 -1.55152 -1.62818 1.54551 0.02281 -3.11916 -3.11757 0.02365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000167 0.007067 0.002723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.517614e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 4 5 6 6 7 9 6 7 8 11 8 9 7 8 9 10 1.9556 1.9482 1.3889 0.9973 1.2467 1.2528 1.3653 1.5073 1.4915 1.1134 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 8 1 1 7 2 2 6 3 3 4 5 5 7 3 6 6 6 7 7 7 8 8 8 9 9 9 11 7 8 8 6 9 9 4 6 6 7 10 10 110.0589 123.466 111.6644 124.8218 118.5734 115.8344 125.5919 124.5308 110.6464 124.7937 124.5578 121.8426 113.5995 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 11 11 1 1 8 8 1 1 7 7 2 2 6 3 3 6 6 6 6 6 6 6 6 7 7 7 8 8 7 7 7 7 8 8 8 8 9 9 9 4 6 2 9 2 9 3 4 3 4 5 10 5 -1.4257 -179.5415 -179.4895 0.2851 3.2389 -176.9866 89.2854 -88.8244 -93.1634 88.7268 1.2355 -178.8034 -178.5445 -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 0 255.849 AuxInfo=1/0/N:9,7,6,8,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,7.1,9.1/rA:11BrBrOO1O1C3C3C3C3HH/rB:;;;;s1;s2s6;s3s4s6;s5s7;s9;s3;/rC:;;;;;;;;;;; 0.000000 4.652453 0.000000 3.410935 3.681563 0.000000 3.522662 3.701326 2.286407 0.000000 4.430197 3.046169 5.464490 5.597361 0.000000 1.876747 2.857814 2.321388 2.394544 3.603146 0.000000 2.870098 1.880642 3.179897 3.262574 2.402149 1.347740 0.000000 2.809966 3.188005 1.353334 1.220264 4.872625 1.479652 2.472162 0.000000 3.210573 2.853951 4.499307 4.633930 1.226255 2.478861 1.494944 3.855348 0.000000 2.707294 3.869201 4.814894 4.971382 2.008162 2.698788 2.220616 4.177039 1.098618 0.000000 4.225412 4.292354 0.981038 2.427011 6.364148 3.200990 4.052368 1.946399 5.429854 5.773332 0.000000 1.1140419 0.5381774 0.3868982 -10.01164 -9.99773 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88 89 90 91 92 93 94 95 96 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84662 -18.80367 -18.79210 -10.07924 -10.01420 -10.01164 -9.99773 -1.07403 -1.00140 -0.99008 -0.85056 -0.80422 -0.72561 -0.67806 -0.59474 -0.53185 -0.50203 -0.48054 -0.44826 -0.42567 -0.40309 -0.40007 -0.39024 -0.36959 -0.34909 -0.31846 -0.30610 -0.30445 -0.28036 -0.27276 -0.24870 -0.23357 -0.13435 -0.11045 -0.07052 -0.02522 -0.01325 0.01213 0.03515 0.03661 0.03979 0.05647 0.05951 0.07098 0.12141 0.14563 0.16480 0.18896 0.22306 0.24253 0.27675 0.28568 0.29378 0.31648 0.32058 0.35972 0.36326 0.37358 0.38841 0.39998 0.42118 0.42789 0.43844 0.45142 0.45665 0.47799 0.49173 0.51923 0.56159 0.59140 0.62031 0.64944 0.70489 0.71615 0.72158 0.76434 0.77145 0.81855 0.83157 0.84293 0.92347 0.97469 1.06424 1.13543 1.54097 1.60517 1.65277 7.75463 8.15226 22.25063 22.46708 22.48498 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-0.31287 0.98912 -0.23297 0.02067 -0.53819 -0.12332 0.01588 -0.88342 0.27484 -0.38267 -0.42747 -0.53569 0.44707 -0.21051 -0.40929 -0.30990 -0.28042 -0.33062 0.04314 -0.27416 0.07539 0.46340 -0.17416 -0.12793 -0.07709 -0.06812 0.30149 -0.26062 0.04609 0.07814 -0.03159 -0.03092 0.09874 -0.01085 -0.03679 -0.12602 -0.31977 -0.19756 -0.69006 0.76435 0.90097 0.26853 -0.64085 0.84519 -1.24585 1.06123 -0.05278 -0.48811 0.28196 -0.28789 -0.08116 -0.22298 0.12547 -0.04313 0.06866 0.04435 -0.06111 -0.01263 0.00118 -0.00722 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 96 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S 1.21652 0.80662 1.38951 0.91305 1.36093 0.49664 0.13462 0.51148 0.01155 0.01119 0.01215 1.21589 0.80316 1.39334 0.90800 1.36305 0.49277 0.13838 0.51560 0.02300 0.01056 0.01546 1.13231 0.85942 0.95595 0.86354 1.11281 1.22557 1.13405 0.30716 0.44834 0.31618 1.13253 0.85914 0.98116 0.84562 1.18344 1.05542 1.14443 0.34421 0.34496 0.27242 1.13255 0.85910 0.98353 0.85351 1.14143 1.30917 0.91766 0.24089 0.37540 0.33125 1.17440 0.81390 0.74717 0.64780 0.94300 0.80624 0.82492 0.13373 -0.13370 0.26614 1.17447 0.81392 0.75094 0.60021 0.93936 0.79986 0.82787 0.07649 -0.17200 0.25823 1.17451 0.81395 0.80788 0.18571 0.88647 0.78118 0.82623 0.15045 0.15315 0.05633 1.17458 0.81398 0.80059 0.43280 0.87080 0.96410 0.67927 0.07882 0.10220 0.15227 0.51298 0.28039 0.47490 0.12687 2.8184 -1.1752 -1.5113 3.4071 -74.4089 -61.9194 -72.4034 4.0920 -6.3407 -2.3389 -4.8317 7.6579 -2.8262 4.0920 -6.3407 -2.3389 79.4785 5.8797 -0.5298 2.5992 4.1808 -21.2089 -2.1689 3.2977 -1.5530 -7.3905 -1210.1548 -865.3118 -177.4061 121.3369 -67.9746 63.9251 1.3584 -2.5782 0.9115 -333.5426 -212.9575 -194.7010 -21.7927 -4.1353 30.4441 0 0 0 0 0 0 0 0 0 0 0 255.849 AuxInfo=1/0/N:9,7,6,8,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,7.1,9.1/rA:11BrBrOO1O1C3C3C3C3HH/rB:;;;;s1;s2s6;s3s4s6;s5s7;s9;s3;/rC:;;;;;;;;;;; 0.000000 4.750178 0.000000 3.510860 3.698491 0.000000 3.594759 3.720264 2.333761 0.000000 4.585326 3.135389 5.612900 5.703727 0.000000 1.955565 2.864220 2.382723 2.443540 3.683428 0.000000 2.938188 1.948169 3.288783 3.353131 2.431810 1.365309 0.000000 2.876205 3.194156 1.388905 1.246717 4.978483 1.507306 2.546823 0.000000 3.338085 2.924422 4.640084 4.724234 1.252780 2.541429 1.491472 3.946233 0.000000 2.794145 3.931368 4.941666 5.025115 2.069044 2.733441 2.189470 4.238394 1.113404 0.000000 4.323248 4.300120 0.997334 2.439469 6.511826 3.260151 4.163868 1.968234 5.569808 5.899897 0.000000 1.0644585 0.5167412 0.3707694 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= 96 96 96 96 96 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 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 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 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= 1596 NPrTT= 7915 LenC2= 1533 LenP2D= 5735. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 96 RedAO= T EigKep= 2.79D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -405.337822035946 -404.663610969587 0.674211066359 -405.146200760694 -0.482589791108 -405.410628697319 -0.264427936625 -405.528138353848 -0.117509656529 -405.539440385041 -0.011302031193 -405.543715501927 -0.004275116887 -405.544242512414 -0.000527010487 -405.544278656019 -0.000036143605 -405.544284633145 -0.000005977126 -405.544285877939 -0.000001244794 -405.544285910589 -0.000000032650 -405.544285913985 -0.000000003396 -405.544285914393 -0.000000000408 -405.544285914410 -0.000000000016 -405.544285914411 -0.000000000002 -405.544285914 16 3.867203604116e+02 -1.676226161106e+03 5.163430452170e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808112. IVT= 47372 IEndB= 47372 NGot= 939524096 MDV= 928635229 LenX= 928635229 LenY= 928625572 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.10883157e+00 -4.62374382e-01 -5.94593486e-01 1 2 3 4 5 6 7 8 9 10 11 35 35 8 8 8 6 6 6 6 1 1 0.004193797 -0.028384546 0.000446848 0.002632432 0.021760409 0.000040642 0.000039673 -0.000018592 -0.026659781 0.021734990 0.013135894 0.035368988 -0.037778091 0.020389425 -0.001020949 0.002073709 0.016678203 -0.000521225 -0.020765256 -0.022642575 -0.000929134 -0.011742877 -0.011293529 -0.008376129 0.020735233 -0.006971357 0.001978795 0.007275809 -0.008810159 -0.000000839 0.011600580 0.006156828 -0.000327218 0.037778091 0.015670114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -405.553582517293 -405.553652944813 -0.000070427520 -405.553645305162 0.000007639651 -405.553654913869 -0.000009608707 -405.553655286455 -0.000000372586 -405.553655400235 -0.000000113780 -405.553655417260 -0.000000017025 -405.553655419132 -0.000000001872 -405.553655419152 -0.000000000019 -405.553655419173 -0.000000000021 -405.553655419172 0.000000000000 -405.553655419 11 3.861634503942e+02 -1.660377543249e+03 5.087638841218e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808112. IVT= 47372 IEndB= 47372 NGot= 939524096 MDV= 928635229 LenX= 928635229 LenY= 928625572 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.850060 -18.811053 -18.799560 -10.088147 -10.026304 -10.023853 -10.009771 -1.059125 -0.990873 -0.980621 -0.837632 -0.792473 -0.724802 -0.677539 -0.594994 -0.530477 -0.498444 -0.472813 -0.450103 -0.418861 -0.402638 -0.396791 -0.386117 -0.371651 -0.344048 -0.316502 -0.304831 -0.301498 -0.280394 -0.276120 -0.253828 -0.239926 -0.146082 -0.129746 -0.088875 -0.034020 -0.030874 0.005764 0.034393 0.035852 0.038045 0.051775 0.059057 0.068703 0.099172 0.136151 0.148165 0.183006 0.207340 0.226143 0.274678 0.282324 0.294412 0.310820 0.321209 0.342679 0.358911 0.365684 0.389432 0.396722 0.426144 0.428815 0.437724 0.444562 0.453013 0.455875 0.465687 0.491339 0.551257 0.585514 0.616526 0.649160 0.697415 0.708871 0.722084 0.756875 0.767277 0.812275 0.816885 0.848431 0.919303 0.949360 1.052123 1.119492 1.535042 1.593644 1.645113 7.319585 7.762382 22.232947 22.444773 22.478753 22.642074 41.403795 41.468498 41.491899 29.116047 29.116951 29.117014 15.957288 15.956203 15.955958 15.956019 2.518029 2.676203 2.857210 1.129587 0.662990 1.108987 1.685381 1.915686 1.598192 1.317440 1.265052 2.408190 1.609082 2.112841 1.447922 1.621380 2.048000 1.343350 2.139873 0.893901 1.099229 0.928215 2.092974 1.159433 2.267097 1.861253 1.657016 1.928572 1.834135 1.808073 1.268101 0.338765 0.279725 0.363234 0.431522 0.208788 0.561913 2.356294 1.936958 1.205681 1.475106 1.892283 1.638482 1.422882 1.284605 1.341383 1.836135 1.297047 2.329720 1.312377 1.431688 1.374283 1.568131 1.259724 1.223825 1.335575 2.744341 1.656350 1.477864 3.112857 3.062008 2.139931 2.526798 2.677506 2.185482 2.598826 2.092390 2.844629 2.654507 2.480093 2.672650 2.642375 2.821036 2.802989 2.832517 2.979603 2.650815 4.824609 5.144992 5.068814 3.322496 3.492974 57.395339 57.392413 57.379916 57.387545 105.854788 105.844710 105.844475 3.861634503942D+02 PT404.200S Thu Jun 1 16:20:50 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O O O C C C C H H 0.135748 0.120766 -0.355335 -0.163330 -0.144489 -0.223603 -0.069344 0.164132 -0.069405 0.206624 0.398237 0.00000 -10.02385 -10.00977 -1.05913 -0.99087 -0.98062 -0.83763 -0.79247 -0.72480 -0.67754 -0.59499 -0.53048 -0.49844 -0.47281 -0.45010 -0.41886 -0.40264 -0.39679 -0.38612 -0.37165 -0.34405 -0.31650 -0.30483 -0.30150 -0.28039 -0.27612 -0.25383 -0.23993 -0.14608 -0.12975 -0.08888 -0.03402 -0.03087 0.00576 0.03439 0.03585 0.03805 0.05177 0.05906 0.06870 0.09917 0.13615 0.14816 0.18301 0.20734 0.22614 0.27468 0.28232 0.29441 0.31082 0.32121 0.34268 0.35891 0.36568 0.38943 0.39672 0.42614 0.42882 0.43772 0.44456 0.45301 0.45588 0.46569 0.49134 0.55126 0.58551 0.61653 0.64916 0.69741 0.70887 0.72208 0.75688 0.76728 0.81227 0.81689 0.84843 0.91930 0.94936 1.05212 1.11949 1.53504 1.59364 1.64511 7.31959 7.76238 22.23295 22.44477 22.47875 22.64207 41.40380 41.46850 41.49190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85006 -18.81105 -18.79956 -10.08815 -10.02630 -10.02385 -10.00977 -1.05913 -0.99087 -0.98062 -0.83763 -0.79247 -0.72480 -0.67754 -0.59499 -0.53048 -0.49844 -0.47281 -0.45010 -0.41886 -0.40264 -0.39679 -0.38612 -0.37165 -0.34405 -0.31650 -0.30483 -0.30150 -0.28039 -0.27612 -0.25383 -0.23993 -0.14608 -0.12975 -0.08888 -0.03402 -0.03087 0.00576 0.03439 0.03585 0.03805 0.05177 0.05906 0.06870 0.09917 0.13615 0.14816 0.18301 0.20734 0.22614 0.27468 0.28232 0.29441 0.31082 0.32121 0.34268 0.35891 0.36568 0.38943 0.39672 0.42614 0.42882 0.43772 0.44456 0.45301 0.45588 0.46569 0.49134 0.55126 0.58551 0.61653 0.64916 0.69741 0.70887 0.72208 0.75688 0.76728 0.81227 0.81689 0.84843 0.91930 0.94936 1.05212 1.11949 1.53504 1.59364 1.64511 7.31959 7.76238 22.23295 22.44477 22.47875 22.64207 41.40380 41.46850 41.49190 0.00003 0.00004 -0.00004 -0.00044 0.00020 -0.00023 -0.00029 0.00970 0.00404 0.00382 0.31644 -0.37933 0.31895 -0.07564 -0.04362 -0.10812 0.02610 0.14616 0.01720 -0.02601 -0.02912 -0.00841 0.04345 0.03125 0.00250 0.00014 0.00459 0.00120 0.00449 -0.00303 0.00090 0.00075 -0.00748 0.14456 0.02843 -0.05272 -0.10041 -0.04309 0.02579 0.03508 -0.00572 0.02338 0.00310 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0.27123 -0.25656 -0.07811 -0.21315 0.09426 -0.04261 0.06610 0.04349 0.05223 -0.01457 0.00231 -0.00743 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 96 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S 1.21892 0.79589 1.38162 0.90077 1.36047 0.51079 0.15315 0.52557 0.01235 0.00977 0.01293 1.21788 0.79253 1.39048 0.89208 1.36529 0.50635 0.14959 0.52931 0.02222 0.00916 0.01604 1.13239 0.85935 0.95897 0.88306 1.10032 1.21875 1.12104 0.31100 0.44987 0.33129 1.13259 0.85908 0.98462 0.85885 1.17759 1.05146 1.12832 0.35203 0.35208 0.27577 1.13261 0.85905 0.98676 0.86678 1.12846 1.29790 0.91673 0.25250 0.37855 0.33486 1.17455 0.81390 0.75057 0.65663 0.92628 0.77176 0.81060 0.10607 -0.06944 0.25845 1.17458 0.81389 0.75672 0.59808 0.93068 0.77177 0.81749 0.04869 -0.11027 0.25453 1.17462 0.81398 0.80707 0.22747 0.86858 0.76430 0.81289 0.14788 0.15319 0.05177 1.17461 0.81402 0.79860 0.44455 0.86262 0.95633 0.67468 0.07691 0.10039 0.15718 0.50554 0.29038 0.46835 0.13279 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O O O C C C C H H 0.117769 0.109072 -0.366045 -0.172392 -0.154198 -0.199359 -0.056159 0.178255 -0.059889 0.204077 0.398869 0.00000 1.10761685e+00 -4.72568489e-01 -5.31483660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8153 -1.2011 -1.3509 3.3457 -74.5079 -62.2666 -73.1328 4.7549 -6.0502 -2.3212 -4.5388 7.7025 -3.1637 4.7549 -6.0502 -2.3212 81.1186 7.6014 3.1366 3.4507 5.1730 -19.6258 -3.4635 3.8617 -0.5986 -7.2845 -1258.2713 -904.1525 -183.2738 130.3577 -65.3904 66.6741 2.5515 0.8737 3.4700 -348.3428 -223.8124 -203.8619 -21.8672 -4.0400 31.0039 0 -405.5536554 9.836E-9 1.987E-4 -3.3745017,5.7266208,-2.3521191,3.5351234,-4.4981509,-1.7257702 C01 [X(C4H2Br2O3)] 1.1076169 -0.4725685 -0.5314837 @ -0.000003455 -0.000412382 0.000022085 -0.000106566 0.000352516 0.000027351 0.000276176 0.000202299 0.000204781 -0.000165876 -0.000046720 -0.000259255 0.000050378 -0.000046109 0.000008033 0.000188307 0.000642761 -0.000049449 0.000165634 -0.000153593 -0.000061897 0.000039393 -0.000244845 0.000195731 -0.000135596 -0.000057588 0.000034270 -0.000086703 -0.000060927 0.000002271 -0.000221690 -0.000175412 -0.000123923 255.849 AuxInfo=1/0/N:9,7,6,8,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,7.1,9.1/rA:11BrBrOO1O1C3C3C3C3HH/rB:;;;;s1;s2s6;s3s4s6;s5s7;s9;s3;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000068100 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H2Br2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.849 0 1 AuxInfo=1/0/N:9,7,6,8,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,7.1,9.1/rA:11BrBrOO1O1C3C3C3C3HH/rB:;;;;s1;s2s6;s3s4s6;s5s7;s9;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30511.inp" -scrdir="/scratch/" chk=000068100-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 000068100 1 2 3 4 5 6 7 8 9 10 11 79 79 16 16 16 12 12 12 12 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 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| 0.000697 0.000205 0.100101 0.035966 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.656046e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 359.8965395119 96 214 96 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 0 255.849 AuxInfo=1/0/N:9,7,6,8,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,7.1,9.1/rA:11BrBrOO1O1C3C3C3C3HH/rB:;;;;s1;s2s6;s3s4s6;s5s7;s9;s3;/rC:;;;;;;;;;;; 0.000000 4.750178 0.000000 3.510860 3.698490 0.000000 3.594759 3.720263 2.333761 0.000000 4.585327 3.135389 5.612900 5.703728 0.000000 1.955565 2.864220 2.382723 2.443540 3.683428 0.000000 2.938188 1.948168 3.288782 3.353131 2.431811 1.365308 0.000000 2.876206 3.194156 1.388905 1.246717 4.978484 1.507307 2.546823 0.000000 3.338085 2.924422 4.640084 4.724234 1.252781 2.541429 1.491472 3.946233 0.000000 2.794146 3.931367 4.941666 5.025115 2.069043 2.733441 2.189470 4.238394 1.113403 0.000000 4.323248 4.300120 0.997334 2.439469 6.511826 3.260152 4.163867 1.968234 5.569808 5.899897 0.000000 C4H2Br2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 255.849 AuxInfo=1/0/N:9,7,6,8,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,7.1,9.1/rA:11BrBrOO1O1C3C3C3C3HH/rB:;;;;s1;s2s6;s3s4s6;s5s7;s9;s3;/rC:;;;;;;;;;;; 1.0644584 0.5167413 0.3707695 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= 1596 NPrTT= 7915 LenC2= 1533 LenP2D= 5735. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 96 RedAO= T EigKep= 2.79D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -405.343963064701 -404.561550282780 0.782412781921 -405.131179198646 -0.569628915865 -405.392378938400 -0.261199739754 -405.537419175393 -0.145040236993 -405.547200476389 -0.009781300996 -405.552829467537 -0.005628991148 -405.553544283422 -0.000714815886 -405.553609147706 -0.000064864283 -405.553622096687 -0.000012948982 -405.553624477808 -0.000002381120 -405.553624600229 -0.000000122422 -405.553624611077 -0.000000010848 -405.553624612855 -0.000000001779 -405.553624613032 -0.000000000176 -405.553624613035 -0.000000000003 -405.553624613030 0.000000000005 -405.553624613 17 3.861635385907e+02 -1.660377844165e+03 5.087641414491e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808264. IVT= 47524 IEndB= 47524 NGot= 939524096 MDV= 928635077 LenX= 928635077 LenY= 928625420 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= 4656 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= 939523886 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11770107. 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= 4656 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= 5.69D-15 2.78D-09 XBig12= 3.94D+02 1.40D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.69D-15 2.78D-09 XBig12= 1.41D+02 2.90D+00. 33 vectors produced by pass 2 Test12= 5.69D-15 2.78D-09 XBig12= 1.60D+00 2.87D-01. 33 vectors produced by pass 3 Test12= 5.69D-15 2.78D-09 XBig12= 3.51D-03 8.93D-03. 33 vectors produced by pass 4 Test12= 5.69D-15 2.78D-09 XBig12= 1.09D-06 1.49D-04. 7 vectors produced by pass 5 Test12= 5.69D-15 2.78D-09 XBig12= 9.38D-11 1.47D-06. 3 vectors produced by pass 6 Test12= 5.69D-15 2.78D-09 XBig12= 2.87D-14 4.13D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 175 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.525 -1.531 94.517 0.550 -1.761 42.733 283.177 -25.692 176.278 3.339 -14.899 86.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT229.400S Thu Jun 1 16:22:01 2017 -18.85006 -18.81105 -18.79955 -10.08814 -10.02630 -10.02385 -10.00976 -1.05912 -0.99087 -0.98062 -0.83763 -0.79247 -0.72480 -0.67753 -0.59499 -0.53047 -0.49844 -0.47281 -0.45010 -0.41886 -0.40263 -0.39679 -0.38611 -0.37165 -0.34404 -0.31650 -0.30482 -0.30149 -0.28039 -0.27612 -0.25382 -0.23992 -0.14608 -0.12974 -0.08887 -0.03402 -0.03087 0.00576 0.03438 0.03584 0.03803 0.05177 0.05903 0.06867 0.09917 0.13615 0.14816 0.18300 0.20734 0.22615 0.27471 0.28235 0.29441 0.31080 0.32121 0.34268 0.35885 0.36566 0.38940 0.39672 0.42609 0.42877 0.43767 0.44455 0.45297 0.45584 0.46569 0.49133 0.55123 0.58552 0.61653 0.64916 0.69742 0.70887 0.72208 0.75687 0.76727 0.81228 0.81687 0.84843 0.91931 0.94938 1.05215 1.11950 1.53504 1.59363 1.64512 7.31961 7.76241 22.23296 22.44478 22.47877 22.64209 41.40380 41.46850 41.49191 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O O O C C C C H H 0.117790 0.109047 -0.366036 -0.172390 -0.154214 -0.199407 -0.056098 0.178241 -0.059859 0.204060 0.398865 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br Br O O O C C C C 0.117790 0.109047 0.032829 -0.172390 -0.154214 -0.199407 -0.056098 0.178241 0.144202 0.00000 -9.60213120e-01 7.38076503e-01 5.15864088e-01 1.28525310e+02 -1.53127300e+00 9.45170804e+01 5.50445392e-01 -1.76062011e+00 4.27332355e+01 -7.9221 -6.7092 -0.0007 0.0002 0.0003 6.0309 22.3077 57.8422 108.2854 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 21.3991 57.8334 108.2851 124.9685 152.7551 179.7978 193.6478 212.6342 338.9027 376.2877 543.8919 556.7870 582.8106 621.2680 655.2189 751.8762 906.4632 957.3917 1060.9077 1102.4284 1295.3717 1365.0120 1579.2530 1605.5715 1644.7824 2950.6130 3499.3729 10.5843 13.6937 11.9023 4.7146 12.6992 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