Gaussian 09 GINC-KIMIK2035 CBGUSER 000296852 EM64L-G09RevD.01 22-Apr-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 328.00619999999986 0 1 AuxInfo=1/0/N:18,19,16,17,11,14,15,12,13,10,1,8,9,6,7,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:32BrOOOOO1O1O1O1CCC3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s2s6s10;s3s7s10;s4s8s11;s5s9s11;s2;s3;s4;s5;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16103.inp" -scrdir="/scratch/" chk=000296852.chk nprocshared=4 mem=7GB #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 000296852 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 79 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 16 16 16 17 17 17 18 18 18 19 19 19 10 12 16 13 17 14 18 15 19 12 13 14 15 11 12 13 14 15 20 21 22 23 24 25 26 27 28 29 30 31 32 1.976 1.3708 1.4574 1.3689 1.4586 1.3715 1.4565 1.374 1.4562 1.2015 1.1982 1.2009 1.2025 1.5346 1.5383 1.5452 1.5307 1.5284 1.1418 1.096 1.0954 1.0942 1.0941 1.0958 1.0962 1.0954 1.0952 1.0949 1.0954 1.0948 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 13 14 15 1 1 1 11 11 12 10 10 10 14 14 15 2 2 6 3 3 7 4 4 8 5 5 9 2 2 2 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 5 5 5 30 30 31 2 3 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 18 19 11 12 13 12 13 13 14 15 20 15 20 20 6 10 10 7 10 10 8 11 11 9 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 116.2229 116.5978 116.482 116.5977 107.8893 105.679 107.0203 111.5763 114.5306 109.6456 110.8872 114.7879 107.566 109.1896 107.9091 106.1749 123.9461 108.1663 127.8467 124.0074 108.146 127.838 124.0108 106.6148 129.3574 123.1488 107.8963 128.7592 102.1228 110.1018 108.7752 112.0071 112.2115 111.2113 108.7291 109.8154 101.9966 111.3898 112.5926 111.8621 102.3811 110.0394 108.8271 112.1166 112.0349 111.0625 110.4153 108.2322 102.4789 111.2335 112.1267 111.953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 16 16 12 12 12 17 17 13 13 13 18 18 14 14 14 19 19 15 15 15 1 1 1 12 12 12 13 13 13 1 1 11 11 13 13 1 1 11 11 12 12 10 10 15 15 20 20 10 10 14 14 20 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 16 16 16 13 13 17 17 17 14 14 18 18 18 15 15 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 10 21 22 23 7 10 24 25 26 8 11 27 28 29 9 11 30 31 32 14 15 20 14 15 20 14 15 20 2 6 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4 8 5 9 5 9 5 9 2.6611 -179.5055 -169.9549 -50.8282 71.2683 3.7509 -177.2442 -71.284 50.8233 169.5881 -3.4209 177.9575 171.1341 51.7693 -70.1372 -8.0657 176.6164 45.5201 -76.45 165.1235 -51.2337 -175.549 66.5438 -166.893 68.7916 -49.1155 67.8056 -56.5097 -174.4169 -66.2041 111.5198 50.8023 -131.4738 178.7708 -3.5053 160.3756 -20.6689 40.8491 -140.1954 -85.459 93.4965 140.1418 -38.3805 -92.4159 89.0619 22.5736 -155.9486 -62.7072 122.3208 172.0852 -2.8867 55.9835 -118.9885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 192 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 32 32 32 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= 9730 NPrTT= 49564 LenC2= 8908 LenP2D= 28902. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 2.10D-03 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00323 0.00365 0.00436 0.00677 0.00804 0.00927 0.00943 0.01970 0.02060 0.02074 0.02084 0.02476 0.03850 0.03910 0.04053 0.04635 0.05133 0.05571 0.06398 0.06733 0.07945 0.10119 0.10203 0.10208 0.10233 0.10339 0.10575 0.10653 0.10667 0.10707 0.14134 0.15892 0.15932 0.15963 0.16001 0.16002 0.16004 0.16010 0.16034 0.16041 0.16094 0.16167 0.16622 0.18901 0.19977 0.20754 0.21678 0.21964 0.24506 0.24946 0.25026 0.25078 0.25245 0.25290 0.25662 0.25918 0.26954 0.27705 0.28381 0.28869 0.29238 0.30174 0.30419 0.32849 0.33612 0.34118 0.34155 0.34163 0.34190 0.34197 0.34210 0.34224 0.34259 0.34279 0.34305 0.34358 0.34873 0.37227 0.37456 0.37476 0.37765 0.48181 0.49256 0.50769 0.51809 0.84830 1.01990 1.04472 1.04981 RFO step: Lambda=-2.23245862D-07. 1 2 3 0.00254389 0.00000560 0.00000000 0.00000541 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3.86559 2.61353 2.80018 2.62350 2.80348 2.61605 2.80787 2.62088 2.80381 2.35712 2.34225 2.35882 2.35512 2.93730 2.92048 2.93537 2.89900 2.92352 2.08715 2.07559 2.08369 2.08406 2.08305 2.08278 2.07598 2.07538 2.08345 2.08312 2.08331 2.08314 2.07584 2.01446 2.01399 2.01649 2.01795 1.87573 1.83184 1.87738 1.96790 1.99267 1.90870 1.94818 1.99276 1.87522 1.87632 1.90261 1.86566 2.17754 1.92938 2.17591 2.17503 1.88764 2.21979 2.17328 1.91423 2.19553 2.16558 1.93034 2.18571 1.82817 1.92108 1.91465 1.94267 1.94347 1.91233 1.91664 1.90849 1.82888 1.91902 1.94726 1.94141 1.82777 1.91947 1.91463 1.94428 1.94318 1.91295 1.92120 1.91434 1.82850 1.91342 1.94519 1.93967 0.04131 -3.12795 -3.12964 -1.03962 1.06587 0.08033 -3.09960 -1.08641 1.02067 3.10323 -0.05853 3.06525 3.14041 1.04956 -1.05568 -0.11580 3.08307 1.08868 -1.01804 -3.10127 -1.05402 3.09669 1.03098 -3.06422 1.08648 -0.97923 1.02666 -1.10582 3.11166 -1.19505 1.91891 0.84141 -2.32782 3.07840 -0.09083 2.83696 -0.34423 0.75722 -2.42397 -1.46590 1.63609 2.49812 -0.66156 -1.58697 1.53654 0.42939 -2.73029 -0.86746 2.33221 -3.03883 0.16084 1.20369 -1.87983 -0.00003 -0.00007 -0.00001 0.00002 -0.00001 -0.00011 -0.00001 -0.00012 0.00002 0.00000 -0.00004 -0.00004 0.00003 0.00004 0.00001 0.00006 0.00002 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00005 -0.00004 0.00002 0.00004 -0.00004 0.00006 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00008 -0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00004 -0.00017 0.00005 -0.00009 0.00001 0.00001 0.00004 0.00014 0.00002 0.00008 0.00006 0.00003 -0.00007 0.00010 -0.00013 -0.00018 -0.00005 -0.00005 0.00005 -0.00002 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00010 0.00004 0.00005 -0.00009 -0.00014 0.00017 0.00015 -0.00003 -0.00012 -0.00001 0.00009 -0.00004 0.00002 -0.00002 -0.00009 0.00003 -0.00004 0.00012 -0.00007 -0.00007 0.00015 -0.00006 -0.00009 0.00002 0.00006 -0.00003 0.00010 -0.00006 -0.00003 0.00005 -0.00012 0.00010 -0.00001 0.00001 -0.00008 0.00012 -0.00001 -0.00006 -0.00001 0.00005 -0.00002 0.00004 -0.00005 0.00004 -0.00001 -0.00002 0.00007 0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00017 0.00047 0.00119 0.00132 0.00128 -0.00044 0.00011 -0.00161 -0.00165 -0.00154 -0.00010 -0.00010 -0.00056 -0.00062 -0.00060 0.00003 -0.00007 0.00063 0.00058 0.00062 0.00006 0.00004 0.00002 -0.00005 -0.00007 -0.00010 0.00008 0.00006 0.00004 -0.00018 0.00012 -0.00025 0.00005 -0.00044 -0.00014 -0.00018 0.00039 -0.00004 0.00053 0.00010 0.00067 0.00052 0.00052 0.00052 0.00052 0.00049 0.00050 0.00017 0.00006 0.00009 -0.00002 0.00018 0.00008 -0.00017 -0.00024 0.00001 -0.00005 -0.00003 -0.00014 -0.00002 -0.00005 0.00005 0.00005 0.00002 -0.00004 -0.00005 0.00019 -0.00008 0.00003 0.00005 -0.00002 -0.00006 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00004 0.00006 -0.00002 -0.00019 -0.00016 0.00010 0.00020 -0.00003 0.00029 -0.00014 0.00012 -0.00017 -0.00010 0.00017 -0.00003 -0.00013 0.00007 0.00006 -0.00014 0.00017 -0.00019 0.00002 -0.00005 -0.00008 0.00013 -0.00006 0.00000 -0.00019 0.00016 0.00000 0.00008 -0.00006 0.00002 -0.00010 0.00004 0.00001 0.00009 -0.00008 -0.00008 -0.00002 0.00006 0.00002 0.00008 -0.00029 0.00027 -0.00002 -0.00004 -0.00001 0.00009 0.00005 0.00034 0.00280 0.00295 0.00293 0.00051 0.00021 -0.00314 -0.00313 -0.00307 0.00011 0.00000 -0.00062 -0.00061 -0.00064 -0.00023 -0.00020 0.00515 0.00521 0.00498 0.00064 0.00028 0.00033 0.00072 0.00036 0.00041 0.00050 0.00014 0.00019 -0.00027 0.00002 -0.00030 -0.00001 -0.00014 0.00016 -0.00022 -0.00052 -0.00022 -0.00052 -0.00024 -0.00054 -0.00132 -0.00142 -0.00088 -0.00098 -0.00102 -0.00112 -0.00038 -0.00034 -0.00064 -0.00060 -0.00046 -0.00042 -0.00021 -0.00041 0.00006 -0.00015 -0.00002 -0.00013 0.00002 0.00008 0.00008 0.00013 0.00007 -0.00001 -0.00011 0.00029 -0.00021 -0.00015 0.00000 -0.00007 0.00000 -0.00002 -0.00005 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00012 0.00005 0.00003 -0.00013 -0.00008 0.00015 -0.00004 -0.00019 -0.00002 0.00019 0.00007 0.00026 -0.00013 0.00010 -0.00025 -0.00007 0.00013 0.00009 -0.00020 0.00000 0.00020 -0.00019 0.00009 -0.00017 0.00008 -0.00009 0.00002 0.00007 -0.00009 0.00005 -0.00030 0.00025 -0.00002 0.00009 -0.00015 0.00014 -0.00011 -0.00002 0.00000 0.00014 -0.00009 -0.00004 -0.00006 0.00011 0.00001 0.00006 -0.00022 0.00027 -0.00006 -0.00004 -0.00003 0.00008 0.00022 0.00081 0.00399 0.00427 0.00422 0.00007 0.00033 -0.00475 -0.00478 -0.00461 0.00000 -0.00010 -0.00117 -0.00123 -0.00124 -0.00021 -0.00028 0.00577 0.00579 0.00559 0.00070 0.00032 0.00035 0.00067 0.00029 0.00031 0.00058 0.00021 0.00023 -0.00045 0.00014 -0.00056 0.00004 -0.00058 0.00002 -0.00040 -0.00013 -0.00025 0.00001 -0.00014 0.00013 -0.00080 -0.00091 -0.00036 -0.00046 -0.00052 -0.00063 -0.00022 -0.00028 -0.00056 -0.00062 -0.00027 -0.00034 3.86538 2.61313 2.80024 2.62336 2.80346 2.61592 2.80790 2.62097 2.80388 2.35725 2.34232 2.35880 2.35501 2.93758 2.92027 2.93522 2.89900 2.92345 2.08715 2.07557 2.08364 2.08407 2.08306 2.08275 2.07598 2.07537 2.08344 2.08312 2.08331 2.08312 2.07586 2.01459 2.01404 2.01652 2.01783 1.87565 1.83199 1.87734 1.96771 1.99265 1.90889 1.94824 1.99301 1.87510 1.87642 1.90235 1.86558 2.17766 1.92947 2.17571 2.17503 1.88784 2.21960 2.17336 1.91406 2.19561 2.16549 1.93036 2.18578 1.82809 1.92113 1.91435 1.94293 1.94345 1.91242 1.91649 1.90862 1.82877 1.91901 1.94726 1.94155 1.82767 1.91943 1.91457 1.94438 1.94320 1.91302 1.92098 1.91461 1.82844 1.91338 1.94516 1.93974 0.04153 -3.12714 -3.12564 -1.03536 1.07009 0.08040 -3.09927 -1.09116 1.01589 3.09862 -0.05853 3.06515 3.13923 1.04833 -1.05692 -0.11601 3.08279 1.09445 -1.01226 -3.09568 -1.05332 3.09701 1.03133 -3.06356 1.08677 -0.97891 1.02724 -1.10562 3.11189 -1.19550 1.91905 0.84085 -2.32778 3.07783 -0.09081 2.83657 -0.34436 0.75697 -2.42396 -1.46604 1.63622 2.49732 -0.66246 -1.58732 1.53607 0.42887 -2.73091 -0.86768 2.33193 -3.03939 0.16022 1.20341 -1.88017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000027 0.009427 0.002544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.207647e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 16 16 16 17 17 17 18 18 18 19 19 19 10 12 16 13 17 14 18 15 19 12 13 14 15 11 12 13 14 15 20 21 22 23 24 25 26 27 28 29 30 31 32 2.0456 1.383 1.4818 1.3883 1.4835 1.3844 1.4859 1.3869 1.4837 1.2473 1.2395 1.2482 1.2463 1.5543 1.5454 1.5533 1.5341 1.5471 1.1045 1.0984 1.1026 1.1028 1.1023 1.1022 1.0986 1.0982 1.1025 1.1023 1.1024 1.1023 1.0985 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 13 14 15 1 1 1 11 11 12 10 10 10 14 14 15 2 2 6 3 3 7 4 4 8 5 5 9 2 2 2 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 5 5 5 30 30 31 2 3 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 18 19 11 12 13 12 13 13 14 15 20 15 20 20 6 10 10 7 10 10 8 11 11 9 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 115.4203 115.3932 115.5364 115.6202 107.4714 104.9568 107.566 112.7526 114.1715 109.3604 111.6223 114.1767 107.4424 107.5051 109.0113 106.8943 124.7636 110.5452 124.6707 124.6203 108.1538 127.1846 124.5197 109.6772 125.7945 124.0785 110.6003 125.232 104.7466 110.0697 109.7016 111.307 111.3526 109.5684 109.8154 109.3483 104.7872 109.952 111.5697 111.2345 104.7233 109.9774 109.7003 111.3988 111.3362 109.6042 110.0768 109.6835 104.7656 109.6306 111.4511 111.1347 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 16 16 12 12 12 17 17 13 13 13 18 18 14 14 14 19 19 15 15 15 1 1 1 12 12 12 13 13 13 1 1 11 11 13 13 1 1 11 11 12 12 10 10 15 15 20 20 10 10 14 14 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 12 12 16 16 16 13 13 17 17 17 14 14 18 18 18 15 15 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 6 10 21 22 23 7 10 24 25 26 8 11 27 28 29 9 11 30 31 32 14 15 20 14 15 20 14 15 20 2 6 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4 8 5 9 5 9 5 2.3671 -179.2181 -179.3149 -59.5661 61.0699 4.6026 -177.594 -62.2465 58.4804 177.8017 -3.3537 175.6261 179.932 60.1353 -60.4859 -6.6349 176.6467 62.3766 -58.3295 -177.6898 -60.3907 177.427 59.0709 -175.5671 62.2507 -56.1055 58.8233 -63.3589 178.2849 -68.4712 109.9454 48.2093 -133.3741 176.3794 -5.2039 162.5461 -19.7229 43.3855 -138.8834 -83.9899 93.7412 143.1319 -37.9045 -90.9265 88.0372 24.6025 -156.4339 -49.7018 133.6258 -174.1124 9.2152 68.9661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.00619999999986 AuxInfo=1/0/N:18,19,16,17,11,14,15,12,13,10,1,8,9,6,7,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:32BrOOOOO1O1O1O1CCC3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s2s6s10;s3s7s10;s4s8s11;s5s9s11;s2;s3;s4;s5;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.092633 0.000000 4.048984 4.268169 0.000000 3.829805 4.571958 4.660587 0.000000 4.767647 3.056030 3.066525 4.218150 0.000000 3.706283 2.272014 3.286352 5.833411 3.316875 0.000000 3.048185 4.525212 2.268065 5.280796 4.787338 3.430532 0.000000 3.295906 4.986665 3.358959 2.272789 4.524247 5.385798 3.581456 0.000000 5.195964 4.737081 2.927272 3.374492 2.267263 4.959349 4.869116 3.379375 0.000000 1.975971 2.358001 2.362021 3.574485 2.951135 2.465302 2.468774 2.982073 3.573635 0.000000 2.850003 2.790053 2.774727 2.329103 2.348305 3.576933 3.658607 2.473157 2.466434 1.534629 0.000000 2.813104 1.370798 3.112269 4.709406 2.815859 1.201483 3.314634 4.496102 4.319465 1.538256 2.541167 0.000000 2.842484 3.712188 1.368882 4.459766 3.606118 2.841378 1.198169 3.061835 3.767494 1.545238 2.590740 2.520372 0.000000 3.071711 4.127542 3.392275 1.371512 3.683049 4.906692 3.954642 1.200853 2.830956 2.524521 1.530716 3.883039 3.148242 0.000000 4.290263 3.536267 2.561722 3.138931 1.373952 3.897063 4.293811 3.272915 1.202463 2.580322 1.528446 3.170070 3.111977 2.493447 0.000000 4.377194 1.457378 5.376795 5.898819 3.809458 2.704113 5.663322 6.436102 5.825262 3.726775 4.165128 2.401775 4.919550 5.551660 4.645204 0.000000 5.207348 5.669533 1.458596 5.802902 4.292366 4.365043 2.710995 4.169605 3.801989 3.734824 4.163800 4.436059 2.406084 4.509459 3.791744 6.700673 0.000000 4.764813 5.969149 5.708378 1.456505 5.589392 7.188229 6.159844 2.711128 4.375119 4.824438 3.703818 6.076360 5.504020 2.404993 4.414051 7.302106 6.659582 0.000000 6.177724 4.323708 3.763179 5.386199 1.456235 4.216107 5.772945 5.640073 2.704473 4.288590 3.717590 4.033041 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5.020240 5.857067 7.703861 6.751703 6.636498 0.000000 5.192767 6.221320 2.100450 5.791701 5.072327 5.063354 2.608616 3.853539 4.263793 4.051020 4.477586 5.010557 2.633382 4.473309 4.342474 7.368979 1.095791 6.448769 5.558791 5.607244 8.196810 7.524023 7.413144 1.808930 0.000000 5.976559 6.123878 1.998464 5.955138 4.192772 4.954657 3.746299 4.533211 3.427130 4.343653 4.441231 4.993508 3.242932 4.780195 3.702632 7.109927 1.096208 6.783617 4.246208 5.494347 7.978231 7.397724 6.888983 1.822132 1.815773 0.000000 5.353135 6.281404 6.591918 2.001371 6.051818 7.766249 7.074915 3.745446 5.024641 5.507479 4.319336 6.607388 6.372046 3.248209 5.011204 7.509927 7.626294 1.095402 7.105524 4.116468 7.336474 8.312331 7.869483 8.563859 7.482420 7.718661 0.000000 4.454835 6.210601 5.859274 2.100953 6.183750 7.323128 5.913049 2.582649 5.043101 4.885262 4.056593 6.230620 5.453946 2.640530 4.992649 7.590581 6.740435 1.095173 7.345610 4.226529 7.589676 8.214057 8.061333 7.657250 6.387385 7.009482 1.817314 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5.003307 5.103334 3.510517 5.732296 6.459315 5.181634 7.731602 8.081462 7.450466 1.817415 1.815122 0.000000 0.3205393 0.3105417 0.2568513 -18.77388 -18.77388 -18.77326 -10.05162 -10.04605 -10.04401 -10.03992 -10.00527 -9.95834 -9.95695 -9.95692 -9.95345 -9.95122 -1.05218 -1.04589 -1.04220 -1.03976 -0.96869 -0.96429 -0.96277 -0.96179 -0.81423 -0.73884 -0.70195 -0.68733 -0.68271 -0.65491 -0.62563 -0.55129 -0.54102 -0.51617 -0.50802 -0.49406 -0.49351 -0.47000 -0.45448 -0.44722 -0.43794 -0.43310 -0.42752 -0.42140 -0.42086 -0.41667 -0.40511 -0.39612 -0.39422 -0.39111 -0.38242 -0.37661 -0.36822 -0.36025 -0.35563 -0.35301 -0.32169 -0.31686 -0.31414 -0.31168 -0.27774 -0.27637 -0.26850 -0.26707 -0.26405 -0.25732 -0.24873 -0.24692 -0.23889 -0.23677 -0.09141 -0.06266 -0.04556 -0.04106 -0.01167 0.03114 0.04081 0.04541 0.04982 0.05552 0.05927 0.06418 0.09042 0.09916 0.10490 0.11412 0.11901 0.13906 0.14344 0.15188 0.15246 0.15722 0.16060 0.16752 0.17006 0.17557 0.17671 0.17836 0.18915 0.19599 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21583 0.76943 1.34032 1.28939 1.01373 0.47935 0.42646 0.23770 0.03131 0.03249 0.02491 1.13233 0.85932 0.94783 0.88310 1.11568 1.15935 1.16960 0.29457 0.33220 0.35085 1.13232 0.85934 0.94656 0.87990 1.25698 1.20126 0.98852 0.46974 0.40304 0.14107 1.13237 0.85929 0.95230 0.87734 1.04927 1.18709 1.20076 0.21891 0.36828 0.40157 1.13233 0.85932 0.94693 0.88475 1.10277 1.19920 1.14325 0.26770 0.39703 0.33189 1.13246 0.85918 0.97658 0.83389 1.16692 1.12781 1.11548 0.25995 0.35674 0.33786 1.13247 0.85916 0.97832 0.83537 1.00936 1.08685 1.31041 0.35022 0.17602 0.41536 1.13245 0.85919 0.97590 0.83245 1.23588 1.09982 1.07598 0.34591 0.25574 0.35174 1.13245 0.85919 0.97487 0.83283 1.18777 1.10209 1.12380 0.32667 0.36519 0.28119 1.17447 0.81369 0.71091 0.86459 0.88197 0.86954 0.78752 0.14398 0.13880 0.17734 1.17424 0.81385 0.71886 0.67660 0.86406 0.87721 0.91747 0.03944 0.05078 0.13986 1.17452 0.81386 0.80229 0.16341 0.91428 0.77962 0.78555 0.03310 0.08570 0.11159 1.17449 0.81387 0.79890 0.17303 0.75514 0.88859 0.84054 0.15395 0.06229 -0.01248 1.17452 0.81386 0.79877 0.25475 0.90500 0.81429 0.75977 0.06665 0.08216 0.13459 1.17455 0.81378 0.80634 0.20525 0.80892 0.78497 0.87555 0.05655 0.14208 0.06690 1.17434 0.81429 0.75437 0.67091 0.73124 0.94592 0.96899 0.07086 0.17525 0.19332 1.17435 0.81429 0.75510 0.67086 0.98196 0.91160 0.74914 0.18922 0.14850 0.09905 1.17433 0.81430 0.75366 0.66945 0.68607 0.99080 0.97284 0.05507 0.19379 0.19590 1.17433 0.81428 0.75318 0.66990 0.95425 0.91346 0.78001 0.18170 0.16955 0.09359 0.48243 0.17370 0.51410 0.24898 0.51160 0.23927 0.51387 0.24529 0.51325 0.24111 0.51072 0.23378 0.51368 0.24956 0.51462 0.25126 0.51194 0.24046 0.51335 0.24107 0.51092 0.23957 0.51379 0.24364 0.51512 0.25389 1.1569 4.6081 -0.2808 4.7594 -107.8635 -123.1617 -103.8404 5.8563 -4.0810 4.7213 3.7584 -11.5399 7.7815 5.8563 -4.0810 4.7213 -24.4046 82.7796 -59.2934 12.5046 57.7473 37.2802 15.1990 -0.1378 -25.0911 -11.3557 -2231.4626 -1753.6122 -1736.9489 1.5088 26.8969 56.5683 40.9805 23.6848 100.9035 -665.3738 -638.7293 -509.9334 59.4424 -8.5536 45.2570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.00619999999986 AuxInfo=1/0/N:18,19,16,17,11,14,15,12,13,10,1,8,9,6,7,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:32BrOOOOO1O1O1O1CCC3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s2s6s10;s3s7s10;s4s8s11;s5s9s11;s2;s3;s4;s5;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.201822 0.000000 4.150768 4.286827 0.000000 4.014090 4.863364 4.616082 0.000000 4.799352 2.949884 3.019889 4.394886 0.000000 3.753134 2.331490 3.244256 5.992780 3.231057 0.000000 3.110958 4.598466 2.327851 5.269510 4.770131 3.398851 0.000000 3.541601 5.121260 3.106227 2.330879 4.466532 5.307553 3.441841 0.000000 5.343363 4.703769 3.171455 3.231582 2.326747 5.060539 5.125763 3.350919 0.000000 2.045580 2.408606 2.384112 3.663479 2.907316 2.477381 2.505266 2.975294 3.669347 0.000000 2.917119 2.860922 2.812256 2.387477 2.413874 3.644763 3.705818 2.480213 2.484183 1.554350 0.000000 2.864373 1.383021 3.115200 4.871096 2.713234 1.247332 3.348416 4.490395 4.368410 1.545450 2.581184 0.000000 2.918076 3.754189 1.388298 4.440044 3.555319 2.806829 1.239467 2.886262 3.965017 1.553329 2.608849 2.528415 0.000000 3.250367 4.283201 3.302494 1.384355 3.719810 4.941533 3.929447 1.248232 2.770484 2.554747 1.534084 3.937239 3.089243 0.000000 4.376425 3.470845 2.667881 3.164999 1.386911 3.916388 4.417706 3.248037 1.246276 2.603667 1.547062 3.148002 3.190843 2.484867 0.000000 4.495903 1.481790 5.372490 6.253633 3.701913 2.748686 5.717057 6.574819 5.785146 3.784126 4.265955 2.422362 4.949514 5.732708 4.586405 0.000000 5.311470 5.705787 1.483537 5.723350 4.287316 4.317401 2.748992 3.864085 4.125652 3.770928 4.221485 4.455694 2.427894 4.409835 3.947219 6.701942 0.000000 5.016861 6.314919 5.571272 1.485862 5.743542 7.325925 6.079641 2.750890 4.194071 4.913866 3.768959 6.245548 5.427696 2.428512 4.427197 7.722419 6.436939 0.000000 6.253236 4.241246 3.765296 5.513549 1.483710 4.189752 5.818873 5.545671 2.747234 4.297693 3.791346 3.994463 4.647318 4.909511 2.429917 4.657520 4.687827 6.743821 0.000000 3.008623 2.478864 3.849351 2.425698 2.714433 3.965055 4.560464 3.307366 3.082214 2.159868 1.104470 2.762679 3.530065 2.162672 2.146244 3.832679 5.291990 3.904914 4.113192 0.000000 4.938505 2.056854 6.218973 6.381466 4.259815 3.811323 6.584202 7.057970 6.198001 4.463462 4.689769 3.299716 5.784671 6.090707 5.054285 1.098355 7.607715 7.836044 5.191731 4.017979 0.000000 4.576849 2.129061 5.731818 6.972663 4.540479 2.711395 5.703153 7.061925 6.623498 4.139286 4.936631 2.709922 5.145297 6.344706 5.395008 1.102643 6.964541 8.407289 5.490216 4.601162 1.817235 0.000000 5.236879 2.124565 5.263993 6.616783 3.321911 2.754929 5.966004 6.857914 5.583871 4.131012 4.511747 2.715251 5.111613 6.040044 4.459386 1.102835 6.512033 8.098621 3.973611 4.217881 1.817888 1.801844 0.000000 5.585166 5.909081 2.127123 6.612938 4.807578 4.146334 2.732738 4.735593 5.056721 4.150935 4.907464 4.570063 2.729844 5.260180 4.716313 6.752422 1.102300 7.390364 5.173448 5.922220 7.741411 6.857113 6.539678 0.000000 5.332910 6.288900 2.121104 5.601588 5.037282 5.069823 2.730454 3.482068 4.492693 4.100743 4.487857 5.063424 2.695178 4.306751 4.437504 7.415561 1.102160 6.089124 5.555668 5.585654 8.276627 7.663009 7.343714 1.805258 0.000000 6.154716 6.176947 2.059039 6.008790 4.249215 4.884169 3.811666 4.361534 3.879984 4.438347 4.601635 5.023919 3.305998 4.807440 3.956521 7.099989 1.098561 6.694185 4.313745 5.650542 7.974661 7.471124 6.766460 1.819963 1.816220 0.000000 5.700237 6.774882 6.511210 2.059951 6.289218 8.044756 7.073410 3.812976 4.780818 5.688861 4.443944 6.903345 6.372934 3.304545 5.040198 8.111266 7.444953 1.098246 7.247618 4.340433 8.081496 8.854547 8.511661 8.402972 7.149740 7.650804 0.000000 4.738818 6.581558 5.769215 2.131360 6.346934 7.482201 5.857501 2.714996 4.964688 5.007874 4.147898 6.427140 5.414549 2.719035 5.054668 8.030325 6.558597 1.102515 7.452992 4.336343 8.184252 8.597969 8.504164 7.443402 6.079758 6.963902 1.818033 0.000000 5.668546 6.844892 5.438986 2.127728 5.814715 7.612546 6.196040 2.755843 3.928134 5.266041 4.096508 6.627690 5.532271 2.717234 4.438912 8.247111 6.112799 1.102340 6.634504 4.443977 8.446103 8.956304 8.501319 7.136269 5.711370 6.238238 1.817211 1.801733 0.000000 6.848464 4.827804 4.585095 5.495237 2.130673 5.158501 6.676492 5.888058 2.723683 4.986902 4.173125 4.801953 5.466885 5.147020 2.737886 5.240427 5.501894 6.652278 1.102438 4.343730 5.581939 6.181046 4.591766 6.103330 6.275735 5.041531 7.018411 7.483491 6.509892 0.000000 6.548170 4.939538 3.367312 5.781023 2.125644 4.453544 5.591564 5.431368 2.743269 4.516681 4.112557 4.408973 4.494900 5.027494 2.702559 5.460241 3.987049 6.880967 1.102348 4.676775 6.108360 6.184917 4.789218 4.492021 4.879220 3.432635 7.493114 7.549161 6.620098 1.801969 0.000000 6.620625 4.212800 4.345083 6.377835 2.058845 4.017742 6.212090 6.400214 3.809776 4.716948 4.468940 4.048144 5.107314 5.745597 3.306399 4.277263 5.241324 7.681963 1.098486 4.676843 4.843720 5.046474 3.404201 5.526825 6.203936 4.924786 8.168534 8.351356 7.646921 1.818734 1.815230 0.000000 0.3135447 0.3050732 0.2446278 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= 214 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9730 NPrTT= 49564 LenC2= 8887 LenP2D= 28782. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 2.28D-03 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1002.38573582518 -1001.93064879570 0.455087029481 -1002.66664633873 -0.735997543035 -1002.77324845625 -0.106602117523 -1002.81584039409 -0.042591937834 -1002.82146220319 -0.005621809100 -1002.82187920678 -0.000417003596 -1002.82197186135 -0.000092654564 -1002.82198523258 -0.000013371230 -1002.82198600534 -0.000000772765 -1002.82198609796 -0.000000092620 -1002.82198615233 -0.000000054362 -1002.82198615557 -0.000000003249 -1002.82198615613 -0.000000000558 -1002.82198615619 -0.000000000054 -1002.82198615620 -0.000000000012 -1002.82198616 16 9.908582904807e+02 -5.571613711495e+03 1.966295741981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086523. IVT= 162485 IEndB= 162485 NGot= 939524096 MDV= 659617581 LenX= 659617581 LenY= 659570051 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.55177321e-01 1.81297670e+00 -1.10481357e-01 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 35 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002526885 -0.010440415 0.019431495 -0.009686525 0.005562070 0.005727397 0.001536545 0.015463146 0.000579954 0.006396061 0.013658584 0.005024216 0.012505199 -0.003748817 0.012483027 0.050508085 -0.030490239 -0.039389583 -0.000536318 -0.068339983 0.008437584 -0.031351097 -0.058544880 -0.028096062 -0.051551480 0.012518468 -0.043349599 0.005070081 -0.001265774 -0.010423597 -0.003457738 0.012223296 0.016240130 -0.045738210 0.022720163 0.029533399 0.000945512 0.053844015 0.000744544 0.036176407 0.049654581 0.019178466 0.035058673 -0.011119067 0.038739843 -0.001910747 0.003380156 0.007134598 -0.001394331 0.005646370 -0.005548833 -0.002513778 0.005573410 0.004487892 0.006291562 0.003233884 0.001471628 -0.005844691 -0.015142637 -0.015331344 0.006262617 0.003071499 0.001543938 0.004994160 -0.001775315 0.000440083 0.004953266 0.003398336 -0.002788296 0.002620161 -0.004566431 -0.004030659 -0.002336324 -0.003562566 -0.001113427 -0.000779463 -0.003390531 -0.006158327 -0.006879626 0.000480553 0.001487166 -0.003782553 -0.003694119 0.001470533 -0.005992153 -0.000191288 -0.002567692 -0.001890389 0.003128365 -0.003233803 0.001530167 -0.000576373 -0.006414239 0.003323813 0.003291540 -0.005710432 0.068339983 0.019444457 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1002.84455165892 -1002.84458373098 -0.000032072053 -1002.84458093211 0.000002798869 -1002.84458399210 -0.000003059990 -1002.84458405537 -0.000000063275 -1002.84458406428 -0.000000008908 -1002.84458406535 -0.000000001072 -1002.84458406542 -0.000000000066 -1002.84458406542 0.000000000000 -1002.84458407 9 9.896413169618e+02 -5.537554388921e+03 1.950167011735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086523. IVT= 162485 IEndB= 162485 NGot= 939524096 MDV= 659617581 LenX= 659617581 LenY= 659570051 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825927 -18.824513 -18.821402 -18.818498 -18.779372 -18.777818 -18.774549 -18.770657 -10.054806 -10.052961 -10.045936 -10.045759 -10.013509 -9.965711 -9.964094 -9.962951 -9.956585 -9.954137 -1.033707 -1.028020 -1.022506 -1.020133 -0.952060 -0.951021 -0.946358 -0.944589 -0.803261 -0.734128 -0.697325 -0.680816 -0.679177 -0.653999 -0.627138 -0.553462 -0.543409 -0.517095 -0.504586 -0.489788 -0.487513 -0.462238 -0.452981 -0.439235 -0.430427 -0.426233 -0.424937 -0.421116 -0.419056 -0.416930 -0.405244 -0.393902 -0.392105 -0.386164 -0.376862 -0.374009 -0.359530 -0.351513 -0.347904 -0.346675 -0.321932 -0.317379 -0.315403 -0.312815 -0.279032 -0.274260 -0.268096 -0.264490 -0.262695 -0.254663 -0.245264 -0.244470 -0.239027 -0.235646 -0.105966 -0.071587 -0.061196 -0.049462 -0.026164 0.019675 0.031074 0.038594 0.041299 0.050175 0.054571 0.059305 0.082718 0.095737 0.103098 0.110345 0.117967 0.129661 0.135304 0.141056 0.147276 0.150688 0.157671 0.160925 0.164459 0.169340 0.172361 0.174283 0.184293 0.186672 0.195911 0.204642 0.211753 0.212198 0.226129 0.235212 0.237734 0.246603 0.250004 0.253418 0.261908 0.264799 0.276912 0.285483 0.288687 0.298954 0.307734 0.320301 0.328936 0.343285 0.346653 0.360576 0.364828 0.378767 0.394272 0.404665 0.420608 0.426519 0.434975 0.449638 0.452149 0.464326 0.473815 0.481264 0.494570 0.498161 0.507124 0.520188 0.523905 0.541295 0.546344 0.589824 0.592978 0.659526 0.669044 0.674094 0.697811 0.726538 0.731721 0.736253 0.745488 0.757370 0.766490 0.786558 0.791200 0.804422 0.839294 0.845095 0.852529 0.857257 0.870342 0.884121 0.893865 0.905154 0.927567 0.952043 0.978173 0.990014 1.004730 1.017031 1.037135 1.045457 1.050054 1.054197 1.064644 1.071312 1.077144 1.077729 1.089227 1.112242 1.132608 1.152331 1.166866 1.195229 1.245896 1.315655 1.325449 1.426341 1.658018 1.697335 1.699322 1.703017 1.733070 1.735578 1.755913 1.790656 7.316734 22.331381 22.422338 22.475950 22.484930 22.502688 22.504609 22.506647 22.525699 22.599923 22.650928 41.491369 41.502490 41.510553 41.529971 41.537856 41.539517 41.545394 41.554363 29.115508 29.115411 29.115650 29.115632 29.116426 29.116471 29.116626 29.116365 15.956371 15.956532 15.956367 15.956428 15.958412 15.954269 15.958417 15.958338 15.958272 15.958475 2.433327 2.501322 2.519156 2.522397 2.824511 2.825073 2.825948 2.830366 1.316344 1.097306 1.472157 1.667622 1.669334 1.660775 1.608008 1.710101 1.814466 1.862220 1.844839 1.531512 1.515883 1.493950 1.548845 1.469774 1.433610 1.668128 1.434300 2.118779 2.026816 1.764179 1.797275 1.605759 1.541425 1.603005 1.577717 1.489850 1.527690 1.634634 1.605637 1.566616 2.154676 2.157537 2.185082 2.204482 2.200780 2.050754 2.300433 2.132906 1.585317 1.684297 2.249783 2.220658 2.024434 2.208892 1.727697 2.330804 2.336479 2.410611 2.172373 1.914402 1.812781 1.927282 1.689151 1.038711 0.595906 0.817941 1.206983 1.387864 1.068367 1.503398 1.708508 1.907099 2.043742 2.060404 1.626905 1.499356 1.654798 1.344343 1.262669 1.293150 1.463597 1.291319 1.822079 1.819472 2.125034 2.146178 1.504549 1.600765 1.372538 2.012590 1.329832 1.329421 1.531884 1.540986 1.781434 1.550079 2.257786 1.925618 2.140248 2.332496 1.995271 1.984808 1.883663 1.942644 1.776153 1.809700 1.816146 1.604752 1.684491 1.663863 1.878328 1.831729 1.690290 1.800384 1.962629 2.298427 2.246720 2.253191 2.955382 2.685291 2.103155 2.514474 2.603860 2.139282 2.168157 2.219170 2.468739 2.446680 2.395875 2.658923 2.578462 2.530747 2.595276 2.655128 2.707674 2.692565 2.645966 2.770877 2.725637 2.760581 2.871317 2.862949 2.742774 2.933512 2.699083 2.836431 2.856716 2.769052 2.788406 2.845773 2.732312 2.712207 2.842084 2.694255 2.606197 2.543162 2.664136 2.625243 2.613829 2.606773 2.771185 2.668969 2.642680 2.892474 2.921299 2.879329 2.834405 3.070145 3.429440 3.590938 3.440439 3.110479 5.103157 5.167835 5.193118 5.160892 5.403599 5.419956 5.442842 5.409037 3.467782 57.398659 57.398905 57.397899 57.393833 57.391271 57.390587 57.391831 57.396044 57.387726 57.385288 105.848803 105.849847 105.847172 105.842421 105.840595 105.840267 105.840801 105.838488 9.896413169618D+02 PT5522.200S 2018-04-22T03:42:56.000+02:00 Mulliken charges: 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 Br O O O O O O O O C C C C C C C C C C H H H H H H H H H H H H H 0.139101 -0.244837 -0.278724 -0.247166 -0.265167 -0.166864 -0.153546 -0.165053 -0.186041 -0.562824 -0.272378 0.336080 0.351688 0.195643 0.265109 -0.499501 -0.494078 -0.506201 -0.504261 0.343867 0.236921 0.249124 0.240847 0.245640 0.255498 0.236759 0.234119 0.247598 0.245572 0.249517 0.242568 0.230987 0.00000 -18.77782 -18.77455 -18.77066 -10.05481 -10.05296 -10.04594 -10.04576 -10.01351 -9.96571 -9.96409 -9.96295 -9.95659 -9.95414 -1.03371 -1.02802 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-0.07741 0.00101 -0.36929 -0.45035 -0.19711 -0.00647 0.09582 -0.44636 0.17326 0.10892 -0.31173 0.12407 0.11450 -0.32652 0.19008 -0.04357 0.02750 -0.21072 -0.04793 -0.24373 0.02643 -0.06581 0.53854 0.16106 -0.23810 0.51350 0.25733 -0.35744 -0.60281 -0.61462 -0.00764 -0.55341 -0.22828 -0.37499 0.14725 -0.06251 -0.97744 0.05665 0.15082 0.47946 0.30732 0.09231 -0.27041 -0.39315 0.15854 0.26674 -0.28117 0.66644 0.69262 -0.66339 -0.02336 0.27072 0.88011 0.13945 -1.21631 -0.39421 -1.28202 -0.22050 -0.02842 0.12165 -0.20460 -0.27298 0.03456 -0.05805 0.20222 -0.31228 0.03234 0.22622 0.00108 0.05437 -0.12167 -0.01199 -0.00611 0.00213 -0.10655 -0.01380 -0.01127 0.04145 -0.02277 -0.02327 -0.01831 -0.01333 -0.03928 -0.01331 0.02443 0.00611 -0.01265 -0.00344 -0.00144 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21727 0.76686 1.34887 1.28762 0.99379 0.50518 0.44207 0.24550 0.03041 0.03231 0.02409 1.13238 0.85928 0.95045 0.89670 1.09013 1.15149 1.17992 0.28494 0.33420 0.36918 1.13239 0.85929 0.94923 0.89649 1.25487 1.18567 0.97970 0.46492 0.40188 0.15721 1.13242 0.85924 0.95478 0.89260 1.01393 1.18919 1.20898 0.19940 0.38513 0.41569 1.13239 0.85927 0.94987 0.89891 1.08350 1.20611 1.13023 0.26276 0.41319 0.33632 1.13255 0.85910 0.97945 0.85830 1.17466 1.11488 1.08252 0.30135 0.36063 0.33713 1.13256 0.85909 0.98142 0.85661 1.00911 1.05648 1.30538 0.36137 0.19352 0.42746 1.13254 0.85912 0.97834 0.85781 1.26148 1.06090 1.05160 0.39141 0.26794 0.34620 1.13254 0.85911 0.97871 0.85448 1.17035 1.08796 1.11691 0.32939 0.36036 0.32315 1.17457 0.81371 0.71589 0.85828 0.87503 0.85544 0.76485 0.11999 0.13229 0.18828 1.17426 0.81388 0.72312 0.67314 0.85927 0.86876 0.92583 0.04302 0.05053 0.15130 1.17461 0.81386 0.80367 0.19580 0.89793 0.76759 0.77118 0.02607 0.08677 0.10950 1.17460 0.81389 0.80008 0.21357 0.74083 0.87318 0.82398 0.16154 0.04951 -0.01414 1.17462 0.81388 0.80099 0.26684 0.88814 0.79890 0.74920 0.04817 0.07626 0.13038 1.17464 0.81383 0.80635 0.23681 0.79910 0.78421 0.84318 0.04237 0.13852 0.08129 1.17437 0.81430 0.75272 0.67827 0.69967 0.95044 0.97841 0.06666 0.18785 0.19525 1.17438 0.81431 0.75324 0.67694 0.97552 0.89673 0.75366 0.19173 0.14952 0.10634 1.17437 0.81431 0.75244 0.67937 0.66082 0.98357 0.98498 0.05782 0.19552 0.20017 1.17438 0.81430 0.75253 0.67677 0.95800 0.90033 0.76860 0.19445 0.15760 0.10106 0.49832 0.15980 0.51262 0.24984 0.50894 0.23998 0.50962 0.24777 0.50907 0.24172 0.50828 0.23331 0.51302 0.25646 0.51278 0.25049 0.50915 0.24246 0.50904 0.23952 0.50937 0.24333 0.50943 0.24334 0.51278 0.25264 Mulliken charges: 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 Br O O O O O O O O C C C C C C C C C C H H H H H H H H H H H H H 0.106021 -0.248676 -0.281654 -0.251359 -0.272556 -0.200569 -0.182999 -0.207358 -0.212968 -0.498328 -0.283103 0.353012 0.362960 0.252630 0.279702 -0.497942 -0.492366 -0.503364 -0.498002 0.341873 0.237536 0.251076 0.242617 0.249212 0.258410 0.230526 0.236736 0.248383 0.251438 0.247300 0.247229 0.234585 0.00000 4.04199729e-01 1.89001121e+00 -2.53815071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0274 4.8039 -0.6451 4.9547 -103.3529 -125.0615 -104.4354 8.4855 -3.3843 4.1538 7.5971 -14.1116 6.5145 8.4855 -3.3843 4.1538 -37.5320 76.5235 -85.8319 15.3347 58.1197 33.1065 12.4501 -2.1911 -30.7357 -12.1177 -2255.6895 -1783.2880 -1672.6378 8.5495 -0.2650 55.2497 78.7791 7.4613 112.5967 -708.2334 -664.0576 -506.2418 64.9884 -21.8981 50.8111 0 -1002.8445841 5.314E-9 4.61E-5 5.6482251,-10.4916215,4.8433964,6.3087783,-2.5161554,3.088258 C01 [X(C10H13Br1O8)] 0.4041997 1.8900112 -0.2538151 @ 0.000011844 -0.000019833 -0.000036850 -0.000038376 -0.000000565 -0.000081576 0.000050046 0.000013025 -0.000033065 0.000088537 -0.000035531 -0.000058593 -0.000143072 0.000059164 0.000084477 -0.000019507 -0.000003134 -0.000031815 0.000017777 0.000041864 0.000015307 0.000046798 0.000031170 -0.000017068 -0.000017635 0.000040327 0.000001625 0.000003239 0.000020953 0.000025957 0.000059522 0.000087014 -0.000027577 0.000065326 0.000020502 0.000159126 -0.000088622 -0.000112023 -0.000013448 -0.000164047 -0.000016341 0.000106507 0.000127204 -0.000061268 -0.000057305 0.000023873 -0.000021555 0.000028572 -0.000021988 -0.000014523 0.000002812 -0.000012016 -0.000005740 0.000003234 0.000026838 -0.000031679 -0.000043916 -0.000010427 -0.000020025 -0.000031122 -0.000009616 -0.000005813 0.000005511 -0.000004185 -0.000017791 -0.000011564 -0.000011881 0.000015917 -0.000010903 0.000014756 0.000006414 -0.000010556 -0.000006231 -0.000004148 0.000011369 -0.000007404 0.000016930 0.000003361 0.000012369 0.000004872 0.000003896 0.000012734 -0.000013189 0.000005740 0.000000955 0.000012632 -0.000011946 -0.000005136 0.000011203 0.000027249 -0.000011938 0.000009911 -0.000008335 0.000010262 -0.000008742 0.000000897 328.00619999999986 AuxInfo=1/0/N:18,19,16,17,11,14,15,12,13,10,1,8,9,6,7,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:32BrOOOOO1O1O1O1CCC3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s2s6s10;s3s7s10;s4s8s11;s5s9s11;s2;s3;s4;s5;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000296852 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H13BrO8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.00619999999986 0 1 AuxInfo=1/0/N:18,19,16,17,11,14,15,12,13,10,1,8,9,6,7,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:32BrOOOOO1O1O1O1CCC3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s2s6s10;s3s7s10;s4s8s11;s5s9s11;s2;s3;s4;s5;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25642.inp" -scrdir="/scratch/" chk=000296852-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 000296852 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 79 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000243 0.000070 0.086763 0.016521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.291253e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1594.9014420637 217 503 217 72 72 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.00619999999986 AuxInfo=1/0/N:18,19,16,17,11,14,15,12,13,10,1,8,9,6,7,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:32BrOOOOO1O1O1O1CCC3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s2s6s10;s3s7s10;s4s8s11;s5s9s11;s2;s3;s4;s5;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.201822 0.000000 4.150768 4.286827 0.000000 4.014090 4.863364 4.616082 0.000000 4.799352 2.949885 3.019889 4.394886 0.000000 3.753134 2.331490 3.244256 5.992780 3.231057 0.000000 3.110958 4.598466 2.327850 5.269510 4.770131 3.398851 0.000000 3.541601 5.121261 3.106227 2.330879 4.466532 5.307553 3.441840 0.000000 5.343363 4.703769 3.171455 3.231582 2.326746 5.060539 5.125763 3.350920 0.000000 2.045580 2.408607 2.384111 3.663479 2.907317 2.477382 2.505265 2.975294 3.669348 0.000000 2.917119 2.860923 2.812256 2.387476 2.413875 3.644763 3.705818 2.480213 2.484183 1.554350 0.000000 2.864373 1.383022 3.115200 4.871096 2.713234 1.247332 3.348416 4.490395 4.368410 1.545450 2.581184 0.000000 2.918076 3.754189 1.388298 4.440044 3.555320 2.806830 1.239467 2.886261 3.965018 1.553329 2.608849 2.528416 0.000000 3.250367 4.283201 3.302494 1.384355 3.719810 4.941533 3.929447 1.248233 2.770484 2.554746 1.534083 3.937239 3.089243 0.000000 4.376425 3.470845 2.667881 3.164999 1.386911 3.916389 4.417706 3.248036 1.246276 2.603668 1.547062 3.148002 3.190843 2.484867 0.000000 4.495904 1.481791 5.372490 6.253633 3.701913 2.748685 5.717057 6.574820 5.785146 3.784126 4.265955 2.422362 4.949515 5.732708 4.586405 0.000000 5.311470 5.705787 1.483537 5.723350 4.287317 4.317401 2.748992 3.864085 4.125652 3.770929 4.221485 4.455695 2.427895 4.409835 3.947220 6.701942 0.000000 5.016861 6.314919 5.571272 1.485863 5.743542 7.325926 6.079641 2.750890 4.194072 4.913866 3.768959 6.245549 5.427696 2.428512 4.427197 7.722419 6.436939 0.000000 6.253236 4.241247 3.765296 5.513549 1.483711 4.189753 5.818873 5.545671 2.747233 4.297694 3.791347 3.994464 4.647319 4.909511 2.429918 4.657520 4.687827 6.743821 0.000000 3.008623 2.478864 3.849351 2.425698 2.714433 3.965055 4.560464 3.307366 3.082214 2.159868 1.104470 2.762679 3.530065 2.162672 2.146244 3.832679 5.291990 3.904915 4.113192 0.000000 4.938505 2.056854 6.218973 6.381466 4.259816 3.811323 6.584202 7.057970 6.198001 4.463463 4.689769 3.299716 5.784671 6.090707 5.054286 1.098355 7.607716 7.836044 5.191732 4.017979 0.000000 4.576849 2.129061 5.731818 6.972663 4.540479 2.711395 5.703153 7.061925 6.623497 4.139286 4.936631 2.709922 5.145297 6.344705 5.395008 1.102643 6.964541 8.407289 5.490216 4.601162 1.817235 0.000000 5.236879 2.124565 5.263993 6.616783 3.321911 2.754929 5.966003 6.857913 5.583870 4.131012 4.511747 2.715251 5.111613 6.040043 4.459386 1.102835 6.512033 8.098621 3.973611 4.217881 1.817888 1.801844 0.000000 5.585167 5.909082 2.127123 6.612938 4.807578 4.146335 2.732738 4.735593 5.056721 4.150935 4.907464 4.570063 2.729845 5.260180 4.716314 6.752423 1.102300 7.390365 5.173448 5.922221 7.741412 6.857114 6.539678 0.000000 5.332910 6.288900 2.121104 5.601588 5.037282 5.069823 2.730454 3.482067 4.492694 4.100743 4.487857 5.063424 2.695177 4.306751 4.437504 7.415561 1.102160 6.089124 5.555669 5.585654 8.276627 7.663009 7.343714 1.805258 0.000000 6.154717 6.176948 2.059040 6.008790 4.249215 4.884169 3.811666 4.361534 3.879985 4.438348 4.601635 5.023919 3.305998 4.807441 3.956522 7.099990 1.098561 6.694185 4.313745 5.650543 7.974662 7.471124 6.766460 1.819963 1.816221 0.000000 5.700236 6.774882 6.511210 2.059951 6.289218 8.044755 7.073410 3.812976 4.780818 5.688860 4.443943 6.903345 6.372934 3.304544 5.040197 8.111266 7.444953 1.098246 7.247618 4.340433 8.081496 8.854546 8.511661 8.402972 7.149740 7.650804 0.000000 4.738818 6.581558 5.769214 2.131360 6.346933 7.482201 5.857501 2.714997 4.964688 5.007873 4.147897 6.427140 5.414549 2.719035 5.054667 8.030325 6.558597 1.102514 7.452992 4.336343 8.184251 8.597969 8.504164 7.443403 6.079758 6.963903 1.818033 0.000000 5.668546 6.844892 5.438985 2.127729 5.814715 7.612546 6.196040 2.755843 3.928134 5.266041 4.096508 6.627690 5.532271 2.717234 4.438911 8.247111 6.112799 1.102341 6.634504 4.443977 8.446103 8.956304 8.501319 7.136269 5.711370 6.238238 1.817212 1.801734 0.000000 6.848464 4.827804 4.585095 5.495237 2.130673 5.158501 6.676491 5.888057 2.723683 4.986902 4.173125 4.801952 5.466885 5.147020 2.737885 5.240427 5.501894 6.652279 1.102437 4.343730 5.581940 6.181046 4.591766 6.103330 6.275735 5.041531 7.018411 7.483491 6.509891 0.000000 6.548171 4.939538 3.367312 5.781023 2.125644 4.453544 5.591564 5.431368 2.743269 4.516682 4.112558 4.408973 4.494900 5.027494 2.702559 5.460241 3.987050 6.880968 1.102347 4.676775 6.108360 6.184917 4.789217 4.492022 4.879221 3.432636 7.493114 7.549161 6.620098 1.801968 0.000000 6.620625 4.212800 4.345082 6.377834 2.058844 4.017742 6.212089 6.400214 3.809775 4.716948 4.468940 4.048143 5.107314 5.745596 3.306398 4.277263 5.241323 7.681963 1.098486 4.676842 4.843720 5.046473 3.404201 5.526825 6.203935 4.924786 8.168533 8.351356 7.646920 1.818734 1.815229 0.000000 C10H13BrO8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.00619999999986 AuxInfo=1/0/N:18,19,16,17,11,14,15,12,13,10,1,8,9,6,7,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:32BrOOOOO1O1O1O1CCC3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s2s6s10;s3s7s10;s4s8s11;s5s9s11;s2;s3;s4;s5;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3135447 0.3050732 0.2446278 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= 9730 NPrTT= 49564 LenC2= 8887 LenP2D= 28782. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 2.28D-03 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 213 213 213 213 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1002.38757240007 -1001.30713141676 1.080440983306 -1002.12690709041 -0.819775673646 -1002.75092933083 -0.624022240424 -1002.75157899113 -0.000649660300 -1002.83835712117 -0.086778130034 -1002.84356525267 -0.005208131500 -1002.84445314818 -0.000887895519 -1002.84449909525 -0.000045947063 -1002.84454199649 -0.000042901242 -1002.84454331085 -0.000001314357 -1002.84454343882 -0.000000127972 -1002.84454344587 -0.000000007055 -1002.84454344723 -0.000000001355 -1002.84454344767 -0.000000000437 -1002.84454344770 -0.000000000037 -1002.84454344767 0.000000000036 -1002.84454345 17 9.896414258831e+02 -5.537554564024e+03 1.950167152629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=285086879. IVT= 162841 IEndB= 162841 NGot= 939524096 MDV= 659617225 LenX= 659617225 LenY= 659569695 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523555 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=284933781. 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.05D-14 1.01D-09 XBig12= 2.23D+02 3.98D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 1.90D+02 2.61D+00. 96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 4.28D-01 1.33D-01. 96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 3.01D-04 1.37D-03. 75 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 6.68D-08 2.68D-05. 12 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 7.01D-12 2.57D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 1.90D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.705 -7.780 158.253 -0.700 2.523 136.004 243.441 -12.519 281.496 -8.781 -2.695 253.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2565.200S 2018-04-22T03:53:43.000+02:00 -18.82594 -18.82451 -18.82140 -18.81850 -18.77936 -18.77782 -18.77454 -18.77065 -10.05480 -10.05297 -10.04593 -10.04575 -10.01350 -9.96571 -9.96410 -9.96295 -9.95659 -9.95413 -1.03371 -1.02802 -1.02251 -1.02013 -0.95206 -0.95102 -0.94636 -0.94459 -0.80326 -0.73413 -0.69732 -0.68081 -0.67918 -0.65400 -0.62714 -0.55346 -0.54341 -0.51710 -0.50459 -0.48979 -0.48751 -0.46224 -0.45298 -0.43923 -0.43043 -0.42623 -0.42493 -0.42111 -0.41906 -0.41693 -0.40524 -0.39390 -0.39211 -0.38616 -0.37686 -0.37401 -0.35953 -0.35151 -0.34790 -0.34667 -0.32193 -0.31738 -0.31540 -0.31281 -0.27903 -0.27426 -0.26810 -0.26449 -0.26269 -0.25466 -0.24526 -0.24446 -0.23902 -0.23564 -0.10597 -0.07159 -0.06120 -0.04946 -0.02616 0.01967 0.03107 0.03859 0.04130 0.05016 0.05457 0.05932 0.08271 0.09574 0.10310 0.11035 0.11796 0.12965 0.13530 0.14105 0.14728 0.15070 0.15767 0.16095 0.16445 0.16934 0.17236 0.17433 0.18430 0.18667 0.19592 0.20465 0.21175 0.21221 0.22614 0.23522 0.23778 0.24659 0.25000 0.25343 0.26192 0.26479 0.27692 0.28549 0.28869 0.29896 0.30774 0.32032 0.32894 0.34330 0.34663 0.36059 0.36487 0.37879 0.39429 0.40471 0.42060 0.42651 0.43498 0.44963 0.45216 0.46434 0.47385 0.48128 0.49458 0.49819 0.50718 0.52018 0.52391 0.54130 0.54634 0.58981 0.59297 0.65954 0.66905 0.67409 0.69780 0.72653 0.73173 0.73626 0.74551 0.75737 0.76649 0.78656 0.79121 0.80442 0.83930 0.84510 0.85254 0.85726 0.87032 0.88413 0.89385 0.90516 0.92756 0.95204 0.97818 0.99001 1.00473 1.01707 1.03712 1.04547 1.05006 1.05418 1.06466 1.07131 1.07716 1.07774 1.08924 1.11225 1.13261 1.15234 1.16687 1.19523 1.24590 1.31564 1.32545 1.42633 1.65804 1.69736 1.69932 1.70304 1.73308 1.73559 1.75593 1.79067 7.31673 22.33139 22.42234 22.47595 22.48493 22.50269 22.50461 22.50665 22.52570 22.59993 22.65093 41.49137 41.50249 41.51056 41.52997 41.53785 41.53952 41.54540 41.55437 1-A. Mulliken charges: 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 Br O O O O O O O O C C C C C C C C C C H H H H H H H H H H H H H 0.105981 -0.248667 -0.281699 -0.251413 -0.272545 -0.200629 -0.183005 -0.207466 -0.212928 -0.498378 -0.283110 0.353136 0.363008 0.252907 0.279511 -0.498043 -0.492151 -0.503386 -0.497963 0.341910 0.237543 0.251089 0.242644 0.249174 0.258359 0.230465 0.236738 0.248388 0.251424 0.247297 0.247227 0.234581 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O O O O O O O C C C C C C C C C C 0.105981 -0.248667 -0.281699 -0.251413 -0.272545 -0.200629 -0.183005 -0.207466 -0.212928 -0.498378 0.058800 0.353136 0.363008 0.252907 0.279511 0.233233 0.245847 0.233164 0.231142 0.00000 -4.86022682e-01 1.25096378e+00 -1.41413079e+00 1.53705031e+02 -7.78009171e+00 1.58253107e+02 -7.00128912e-01 2.52336179e+00 1.36003774e+02 -7.4907 -6.5048 -0.0006 0.0003 0.0005 5.0081 38.4804 44.7561 48.8901 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.4583 44.7369 48.8608 63.8905 69.3245 72.4746 75.2859 81.9864 91.3238 96.0592 98.7890 105.0807 113.9693 123.5505 140.9544 157.9813 174.0173 191.2098 211.6223 225.3249 240.5265 246.3706 263.2494 270.7708 277.0521 316.5453 339.8982 361.1381 372.4743 543.1963 567.7332 603.4260 636.3814 670.6654 690.1186 725.9086 735.5907 786.2388 796.1547 833.8639 882.2678 893.3980 934.1679 950.5237 991.9488 1012.6598 1091.0084 1112.9656 1113.1612 1113.5031 1113.5908 1118.7606 1147.8528 1150.7576 1152.1771 1153.1508 1158.0559 1178.2721 1184.9084 1274.4781 1300.9616 1419.4078 1420.1284 1421.5227 1421.9481 1451.5520 1452.1962 1453.7973 1454.0986 1460.4500 1461.1466 1461.7173 1461.8538 1633.2154 1643.6076 1655.3162 1676.3753 3007.3704 3009.6847 3010.5436 3011.3285 3052.9454 3111.5053 3115.4349 3116.1792 3119.7534 3155.0138 3155.4201 3155.7846 3157.4389 4.8437 5.0091 3.9619 3.8587 2.6844 3.6963 2.6727 1.8420 1.4661 1.4817 1.9025 1.3165 2.6660 5.0780 5.7204 6.3930 5.4538 4.8758 6.3960 6.0264 6.7547 8.1751 4.8631 6.3954 5.2400 4.9405 5.6805 8.0927 10.1308 7.1099 8.3621 10.0613 10.5528 5.8200 5.8470 7.1016 6.4865 6.1577 8.1967 7.5366 8.4584 7.6455 8.8492 7.7946 5.9483 5.4544 5.6588 1.3452 1.2912 1.2689 1.2694 2.4995 2.2562 1.4532 1.4968 1.4568 2.3516 7.9457 7.2818 1.5092 1.8481 1.1697 1.1773 1.1789 1.1886 1.0495 1.0496 1.0496 1.0492 1.0508 1.0510 1.0502 1.0509 10.5111 9.7389 10.1349 11.2079 1.0293 1.0291 1.0292 1.0287 1.0821 1.1048 1.1051 1.1051 1.1055 1.1052 1.1054 1.1050 1.1052 0.0042 0.0059 0.0056 0.0093 0.0076 0.0114 0.0089 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