Gaussian 09 GINC-KIMIK2065 CBGUSER 000198791 EM64L-G09RevD.01 3-Nov-2017 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 280.01459999999986 0 1 AuxInfo=1/0/N:16,12,15,14,11,10,9,13,1,6,7,5,8,2,3,4/E:(15,16)/CRV:3.3,4.3,8.3,11.2,15.1,16.1/rA:29BrOO1O1NNN2NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s3s4;s2;s5s9;s6s9;s6;s5s7s8;s5;s7s14;s1s12;s9;s10;s10;s11;s11;s6;s12;s12;s14;s2;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3129.inp" -scrdir="/scratch/" chk=000198791.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198791 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 79 16 16 16 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 14 14 15 16 16 16 9 26 8 8 10 13 14 11 12 22 13 15 13 10 11 17 18 19 20 21 16 23 24 15 25 27 28 29 1.9651 1.4282 0.9773 1.2069 1.2328 1.4699 1.4138 1.3825 1.4896 1.4964 1.0328 1.3712 1.3716 1.4619 1.5522 1.5432 1.1203 1.1221 1.117 1.1093 1.1161 1.527 1.1153 1.1129 1.4162 1.0781 1.08 1.1064 1.1043 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 9 10 10 13 11 11 12 13 3 3 4 2 2 2 10 10 11 5 5 5 9 9 18 6 6 6 9 9 20 6 6 6 16 16 23 5 5 7 5 5 15 7 7 14 1 1 1 12 12 28 2 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 26 13 14 14 12 22 22 15 4 13 13 10 11 17 11 17 17 9 18 19 18 19 19 9 20 21 20 21 21 16 23 24 23 24 24 7 8 8 15 25 25 14 27 27 12 28 29 28 29 29 112.3279 127.977 125.4578 106.5166 112.4037 109.5734 109.8037 106.0325 124.6405 119.1476 116.2117 108.2796 110.1853 102.3382 113.0807 111.8199 110.5759 111.1838 109.1967 109.1111 111.5464 109.4382 106.218 107.1123 113.8583 110.1364 111.5286 107.8047 106.2723 107.3156 108.6819 113.2806 110.0531 110.7382 106.754 110.4988 125.6884 123.8111 106.6789 123.8504 129.47 110.2657 122.0823 127.652 109.8803 107.4029 107.0749 111.6372 112.6718 107.9315 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 26 26 26 13 13 13 14 14 14 10 10 14 14 10 10 13 13 12 12 12 22 22 22 11 11 11 22 22 22 15 15 13 13 3 3 4 4 2 2 2 11 11 11 17 17 17 2 2 2 10 10 10 17 17 17 6 6 6 23 23 23 24 24 24 5 5 25 25 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 13 13 15 15 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 15 15 15 15 10 11 17 9 18 19 9 18 19 7 8 7 8 15 25 15 25 9 20 21 9 20 21 16 23 24 16 23 24 5 8 14 27 5 7 5 7 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 1 28 29 1 28 29 1 28 29 7 27 7 27 -74.3457 49.8012 167.4282 -101.5586 21.9454 137.6434 75.5566 -160.9394 -45.2413 178.4252 -2.0446 0.8757 -179.5941 -178.455 1.2691 -0.8264 178.8977 -155.3675 80.8527 -38.3891 82.2539 -41.526 -160.7678 174.418 55.4342 -63.0394 -63.3337 177.6825 59.2089 -0.5452 179.914 0.0114 179.9922 170.9826 -9.547 -8.8713 170.5991 -112.8117 125.0369 7.7936 124.7916 2.6402 -114.6031 -0.8085 -122.9599 119.7968 162.7759 -72.026 44.2734 -75.8972 49.3009 165.6003 50.3687 175.5667 -68.1339 -178.2044 -59.153 62.4924 -60.1069 58.9445 -179.4101 57.6898 176.7412 -61.6134 0.5267 -179.4528 -179.1765 0.844 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|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-06 157 174 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 29 29 29 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= 7381 NPrTT= 37216 LenC2= 6841 LenP2D= 22543. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 3.08D-03 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00179 0.00327 0.00404 0.00463 0.00605 0.00730 0.01011 0.01308 0.01484 0.01892 0.01943 0.02155 0.04069 0.04290 0.04469 0.04477 0.04714 0.05298 0.05385 0.05454 0.05634 0.05669 0.05693 0.06640 0.07438 0.08533 0.08678 0.09230 0.09408 0.12306 0.12731 0.13364 0.13887 0.14957 0.15318 0.15982 0.15991 0.16045 0.16489 0.16950 0.20469 0.21735 0.21986 0.22199 0.22486 0.22914 0.23741 0.24882 0.25261 0.26185 0.26363 0.28287 0.29684 0.30799 0.31518 0.31593 0.31932 0.31977 0.32060 0.32169 0.32357 0.32998 0.33100 0.33192 0.33785 0.35847 0.36160 0.36305 0.36888 0.37882 0.41701 0.42340 0.42740 0.45356 0.48892 0.50034 0.51813 0.70831 0.76802 0.96142 RFO step: Lambda=-3.07326939D-07. 1 2 3 0.00171041 0.00000172 0.00000000 0.00000148 0.00000018 0.00000018 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 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 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.85307 2.78401 1.87587 2.42010 2.47905 2.79572 2.65812 2.62426 2.77327 2.77737 1.93860 2.55319 2.61794 2.73021 2.93619 2.91930 2.08307 2.07620 2.08811 2.12398 2.09341 2.90396 2.08832 2.10247 2.66084 2.05318 2.05392 2.07725 2.08035 1.90268 2.27063 2.16932 1.84244 2.06385 2.01625 2.01198 1.83272 2.15838 2.07291 2.05188 1.91480 1.96328 1.82125 1.94671 1.92077 1.89272 1.95416 1.88701 1.88237 1.93239 1.90621 1.90034 1.92580 1.97888 1.90803 1.90357 1.87835 1.86573 1.88299 1.90200 1.98934 1.90466 1.91693 1.86675 1.96016 2.17144 2.15157 1.86255 2.11931 2.30107 1.92684 2.11698 2.23934 1.92588 1.84996 1.83039 1.95199 1.96578 1.93245 -1.34469 0.83306 2.88114 -1.62631 0.50699 2.55928 1.46611 -2.68377 -0.63148 3.11116 -0.02466 0.01173 -3.12409 -3.11109 0.00908 -0.00853 3.11164 3.10917 0.96813 -1.11153 0.62148 -1.51955 2.68397 2.49914 0.43324 -1.65023 -1.29481 2.92248 0.83900 -0.00972 3.12617 0.00397 -3.13037 -2.99664 0.15134 0.14918 -2.98602 -1.37313 2.80288 0.71050 2.72275 0.61557 -1.47680 0.62124 -1.48594 2.70487 2.73060 -1.36804 0.64999 -1.39246 0.79209 2.81012 0.72544 2.90998 -1.35517 3.12687 -1.10163 1.08798 -1.09212 0.96257 -3.13101 0.94909 3.00377 -1.08980 0.00307 3.13676 -3.11399 0.01970 0.00001 -0.00006 0.00000 0.00019 -0.00003 -0.00003 0.00011 -0.00005 0.00006 -0.00005 0.00004 0.00004 -0.00003 0.00002 -0.00006 0.00001 0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00007 -0.00008 0.00015 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00005 -0.00004 0.00002 0.00002 -0.00005 0.00000 0.00002 0.00001 -0.00005 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00018 -0.00014 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00007 -0.00002 -0.00003 -0.00001 0.00006 0.00007 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00010 0.00008 0.00003 -0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00014 -0.00011 -0.00004 0.00005 0.00005 -0.00003 -0.00006 0.00003 0.00002 -0.00005 -0.00019 -0.00004 0.00002 0.00004 0.00010 0.00009 0.00003 -0.00002 -0.00004 0.00006 -0.00007 0.00004 0.00009 0.00002 -0.00015 0.00004 0.00006 -0.00006 0.00004 0.00004 -0.00012 0.00003 0.00000 0.00002 0.00007 -0.00008 0.00001 -0.00001 -0.00006 0.00007 0.00004 -0.00005 0.00001 -0.00002 -0.00003 0.00004 0.00002 -0.00001 0.00001 -0.00261 -0.00273 -0.00264 0.00038 0.00045 0.00047 0.00021 0.00029 0.00030 -0.00025 0.00003 -0.00011 0.00018 0.00021 0.00014 0.00009 0.00001 -0.00058 -0.00071 -0.00054 -0.00068 -0.00081 -0.00065 -0.00145 -0.00153 -0.00150 -0.00132 -0.00140 -0.00137 0.00008 -0.00020 -0.00003 0.00000 0.00064 0.00095 0.00065 0.00096 0.00051 0.00048 0.00044 0.00068 0.00065 0.00061 0.00048 0.00045 0.00041 -0.00031 -0.00020 -0.00022 -0.00057 -0.00046 -0.00048 -0.00036 -0.00025 -0.00027 0.00012 0.00008 0.00010 0.00020 0.00016 0.00018 0.00025 0.00020 0.00022 -0.00004 -0.00006 0.00005 0.00003 -0.00003 -0.00005 0.00001 0.00016 -0.00002 -0.00010 0.00011 -0.00008 0.00015 -0.00011 0.00008 0.00010 -0.00003 0.00000 -0.00021 0.00000 0.00003 -0.00009 0.00004 -0.00005 -0.00003 0.00000 -0.00001 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00005 -0.00011 0.00011 0.00003 0.00009 0.00008 0.00007 0.00003 -0.00015 -0.00015 0.00030 -0.00018 0.00008 0.00023 -0.00015 0.00017 -0.00012 0.00018 -0.00012 0.00016 0.00009 -0.00028 -0.00003 -0.00003 0.00006 -0.00031 -0.00007 0.00011 0.00027 -0.00003 0.00003 0.00020 -0.00004 -0.00008 -0.00010 -0.00009 0.00034 -0.00024 0.00002 -0.00014 0.00011 0.00001 -0.00012 0.00011 -0.00009 0.00016 -0.00009 -0.00006 0.00010 -0.00003 -0.00152 -0.00180 -0.00176 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0.00006 0.00008 -0.00046 -0.00003 0.00017 0.00021 0.00001 0.00007 0.00007 -0.00001 -0.00007 -0.00008 -0.00002 0.00026 -0.00024 0.00002 -0.00020 0.00018 0.00004 -0.00017 0.00013 -0.00011 0.00013 -0.00005 -0.00004 0.00009 -0.00002 -0.00412 -0.00453 -0.00440 0.00110 0.00132 0.00132 0.00187 0.00209 0.00210 0.00043 0.00064 -0.00023 -0.00002 -0.00045 -0.00065 0.00016 -0.00004 -0.00084 -0.00089 -0.00088 -0.00134 -0.00139 -0.00138 0.00037 0.00033 0.00033 0.00090 0.00086 0.00087 0.00020 0.00000 -0.00009 -0.00031 0.00010 0.00034 0.00053 0.00076 -0.00003 -0.00010 0.00002 0.00028 0.00021 0.00034 0.00021 0.00015 0.00027 -0.00013 -0.00002 0.00030 -0.00068 -0.00057 -0.00025 -0.00043 -0.00032 0.00000 -0.00042 -0.00035 -0.00033 -0.00033 -0.00027 -0.00025 -0.00047 -0.00041 -0.00039 -0.00005 0.00019 0.00019 0.00042 3.85311 2.78394 1.87585 2.42025 2.47909 2.79569 2.65822 2.62422 2.77341 2.77724 1.93867 2.55328 2.61792 2.73010 2.93606 2.91933 2.08309 2.07613 2.08812 2.12391 2.09340 2.90397 2.08831 2.10247 2.66084 2.05319 2.05391 2.07724 2.08037 1.90275 2.27066 2.16932 1.84244 2.06400 2.01638 2.01202 1.83269 2.15826 2.07278 2.05213 1.91443 1.96332 1.82150 1.94660 1.92104 1.89268 1.95436 1.88687 1.88250 1.93253 1.90586 1.90035 1.92586 1.97896 1.90757 1.90353 1.87852 1.86594 1.88301 1.90208 1.98941 1.90466 1.91685 1.86667 1.96014 2.17169 2.15134 1.86257 2.11912 2.30124 1.92688 2.11682 2.23947 1.92576 1.85009 1.83034 1.95195 1.96587 1.93243 -1.34881 0.82854 2.87673 -1.62521 0.50831 2.56060 1.46798 -2.68168 -0.62939 3.11158 -0.02402 0.01149 -3.12411 -3.11154 0.00843 -0.00837 3.11160 3.10833 0.96724 -1.11241 0.62014 -1.52094 2.68259 2.49951 0.43357 -1.64990 -1.29391 2.92334 0.83987 -0.00951 3.12617 0.00388 -3.13068 -2.99654 0.15168 0.14970 -2.98526 -1.37316 2.80278 0.71052 2.72303 0.61579 -1.47647 0.62145 -1.48580 2.70514 2.73047 -1.36806 0.65029 -1.39314 0.79152 2.80987 0.72501 2.90966 -1.35517 3.12646 -1.10198 1.08765 -1.09245 0.96230 -3.13125 0.94862 3.00337 -1.09019 0.00302 3.13694 -3.11380 0.02013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000036 0.008086 0.001710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.591530e-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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 14 14 15 16 16 16 9 26 8 8 10 13 14 11 12 22 13 15 13 10 11 17 18 19 20 21 16 23 24 15 25 27 28 29 2.039 1.4732 0.9927 1.2807 1.3119 1.4794 1.4066 1.3887 1.4676 1.4697 1.0259 1.3511 1.3854 1.4448 1.5538 1.5448 1.1023 1.0987 1.105 1.124 1.1078 1.5367 1.1051 1.1126 1.4081 1.0865 1.0869 1.0992 1.1009 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 9 10 10 13 11 11 12 13 3 3 4 2 2 2 10 10 11 5 5 5 9 9 18 6 6 6 9 9 20 6 6 6 16 16 23 5 5 7 5 5 15 7 7 14 1 1 1 12 12 28 2 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 26 13 14 14 12 22 22 15 4 13 13 10 11 17 11 17 17 9 18 19 18 19 19 9 20 21 20 21 21 16 23 24 23 24 24 7 8 8 15 25 25 14 27 27 12 28 29 28 29 29 109.0157 130.0976 124.2926 105.5643 118.2499 115.5227 115.2778 105.007 123.6663 118.7692 117.564 109.71 112.4879 104.3501 111.5385 110.052 108.4448 111.9649 108.1176 107.852 110.7176 109.2179 108.8817 110.3405 113.3815 109.3224 109.0662 107.6218 106.8986 107.8876 108.9768 113.9807 109.1291 109.8317 106.9569 112.309 124.4141 123.276 106.7163 121.4278 131.8415 110.3995 121.2942 128.3048 110.3445 105.995 104.8736 111.8407 112.6312 110.721 -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 = 0.0002|-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 = -0.0001|-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 = 0.0002|-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 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 26 26 26 13 13 13 14 14 14 10 10 14 14 10 10 13 13 12 12 12 22 22 22 11 11 11 22 22 22 15 15 13 13 3 3 4 4 2 2 2 11 11 11 17 17 17 2 2 2 10 10 10 17 17 17 6 6 6 23 23 23 24 24 24 5 5 25 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 13 13 15 15 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 15 15 15 10 11 17 9 18 19 9 18 19 7 8 7 8 15 25 15 25 9 20 21 9 20 21 16 23 24 16 23 24 5 8 14 27 5 7 5 7 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 1 28 29 1 28 29 1 28 29 7 27 7 -77.045 47.7311 165.0769 -93.1808 29.0485 146.6357 84.0021 -153.7686 -36.1814 178.2562 -1.4127 0.6719 -178.9969 -178.2522 0.5203 -0.4889 178.2836 178.1421 55.4698 -63.6858 35.6083 -87.064 153.7804 143.1903 24.8231 -94.5514 -74.187 167.4458 48.0714 -0.5567 179.1166 0.2274 -179.3567 -171.695 8.6714 8.5471 -171.0865 -78.6746 160.5929 40.7087 156.0021 35.2696 -84.6146 35.5943 -85.1381 154.9776 156.4519 -78.3829 37.2418 -79.7819 45.3833 161.0079 41.5644 166.7296 -77.6457 179.1567 -63.1185 62.3368 -62.5737 55.1511 -179.3936 54.3787 172.1035 -62.4412 0.1757 179.7229 -178.4183 -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|-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 0 280.01459999999986 AuxInfo=1/0/N:16,12,15,14,11,10,9,13,1,6,7,5,8,2,3,4/E:(15,16)/CRV:3.3,4.3,8.3,11.2,15.1,16.1/rA:29BrOO1O1NNN2NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s3s4;s2;s5s9;s6s9;s6;s5s7s8;s5;s7s14;s1s12;s9;s10;s10;s11;s11;s6;s12;s12;s14;s2;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.602345 0.000000 6.619145 6.461374 0.000000 6.190322 4.987096 2.160597 0.000000 7.695592 3.400940 3.617137 2.836892 0.000000 4.207874 3.686715 4.339483 3.046249 3.746297 0.000000 8.290265 5.530184 2.819995 3.560600 2.288436 5.082827 0.000000 6.576520 5.343337 1.206947 1.232830 2.558814 3.586087 2.499689 0.000000 6.545623 1.428206 5.112075 3.683479 2.493763 2.439945 4.539557 4.026448 0.000000 7.311745 2.416568 4.362559 2.835772 1.469882 3.127859 3.714688 3.171540 1.552211 0.000000 5.347072 2.437670 5.318831 3.683863 3.652604 1.489646 5.514271 4.335450 1.543195 2.582422 0.000000 2.869513 4.806056 5.280193 4.172983 5.231992 1.496400 6.395449 4.752692 3.757544 4.592559 2.481415 0.000000 7.392490 4.659530 2.304925 2.291100 1.413806 3.928707 1.371239 1.461908 3.521019 2.591705 4.334757 5.296970 0.000000 8.731344 3.756823 4.528927 4.160070 1.382512 4.859577 2.287491 3.658985 3.251851 2.535661 4.652931 6.315340 2.240881 0.000000 9.046168 5.081704 4.134845 4.463852 2.245192 5.543254 1.371602 3.603805 4.401676 3.674189 5.661564 6.930654 2.190999 1.416216 0.000000 1.965116 6.016729 4.854444 4.340982 5.744605 2.435366 6.376909 4.681733 4.813349 5.443677 3.789661 1.526967 5.436772 6.803914 7.126653 0.000000 6.436111 1.994624 5.010313 4.025370 2.521577 2.619884 4.166818 4.062667 1.120261 2.226431 2.202633 3.865543 3.388957 2.989797 3.959267 4.699034 0.000000 6.925199 3.220668 3.973375 2.068740 2.122354 2.912346 4.049168 2.785694 2.224380 1.122122 2.597257 4.288250 2.740783 3.408978 4.335085 5.088125 3.003296 0.000000 8.307037 2.396664 5.267512 3.704452 2.117390 4.109540 4.342926 4.072251 2.193411 1.117002 3.281085 5.520034 3.378524 2.768609 4.055578 6.483445 2.959221 1.790807 0.000000 5.762553 2.824318 5.676247 3.754966 4.083332 2.187795 6.068574 4.646620 2.206464 2.780213 1.109327 2.964855 4.789876 5.180333 6.254338 4.322097 3.133253 2.484347 3.247447 0.000000 5.288000 2.556895 6.284405 4.764756 4.538522 2.146963 6.368034 5.356375 2.163433 3.510374 1.116102 2.591044 5.282853 5.362775 6.401161 4.014357 2.566932 3.674559 4.078977 1.780489 0.000000 4.501503 4.159875 3.608188 2.126336 3.522623 1.032788 4.738230 2.849920 2.824561 2.975219 2.077626 2.086401 3.485301 4.792440 5.381124 2.662980 3.151778 2.441431 3.977210 2.390859 2.983018 0.000000 3.037631 4.720706 6.146249 5.099009 5.699758 2.133626 6.933893 5.587585 3.903294 5.036952 2.687957 1.115327 5.922443 6.627974 7.307229 2.177961 3.874186 4.939099 5.898983 3.323495 2.325889 2.994643 0.000000 3.024343 5.219694 5.829444 4.474367 5.836358 2.189536 7.145706 5.272062 4.283009 5.002073 2.816936 1.112872 5.946149 7.011120 7.708038 2.184849 4.629136 4.518805 5.821257 2.884535 2.918639 2.489726 1.788304 0.000000 9.320721 3.414849 5.578327 5.008377 2.175840 5.348703 3.336012 4.651730 3.343414 2.851866 4.865654 6.784026 3.279354 1.078144 2.260368 7.438609 3.127743 3.879458 2.749840 5.365916 5.430308 5.415117 6.965890 7.451877 0.000000 7.856222 0.977340 6.931316 5.231733 3.969613 4.002815 6.205695 5.772362 2.013839 2.738251 2.581294 5.020737 5.227270 4.451720 5.815377 6.351657 2.846649 3.310942 2.484418 2.578803 2.675810 4.397260 4.975248 5.230064 4.099726 0.000000 9.909486 5.875826 4.961897 5.508627 3.296079 6.532769 2.149703 4.581236 5.330634 4.687052 6.641691 7.885905 3.222856 2.245143 1.079987 8.025846 4.795256 5.396621 4.968968 7.272925 7.312274 6.419018 8.200549 8.708037 2.761412 6.643975 0.000000 2.527123 6.012139 4.657035 4.520621 5.533270 2.694019 5.905929 4.577055 4.797315 5.472103 4.063972 2.191260 5.153968 6.434205 6.620381 1.106395 4.430320 5.299770 6.553473 4.808455 4.258740 3.034419 2.532558 3.114859 7.086643 6.503786 7.433128 0.000000 2.521038 6.416257 4.184446 3.773839 5.654134 2.735871 6.119304 4.149429 5.109805 5.430730 4.158048 2.202530 5.150707 6.808404 7.032645 1.104332 5.097883 4.900579 6.477753 4.527755 4.624312 2.524564 3.118289 2.572967 7.550259 6.709813 7.961052 1.787739 0.000000 0.6099373 0.1617585 0.1382117 -14.02847 -14.00211 -10.02155 -9.97785 -9.97153 -9.96824 -9.95273 -9.94908 -9.94558 -9.94127 -1.19234 -1.02035 -0.98248 -0.96802 -0.85818 -0.84353 -0.76580 -0.76277 -0.72497 -0.68159 -0.65769 -0.63164 -0.58657 -0.57645 -0.56347 -0.54158 -0.52309 -0.51652 -0.48236 -0.47865 -0.46528 -0.45924 -0.43944 -0.43043 -0.42375 -0.42322 -0.41463 -0.39399 -0.38563 -0.37472 -0.36066 -0.34871 -0.33566 -0.32997 -0.29340 -0.29079 -0.28480 -0.27782 -0.26217 -0.25121 -0.24555 -0.24278 -0.24038 -0.23966 -0.19548 -0.13553 -0.04210 -0.04000 -0.01163 0.01106 0.03592 0.04057 0.04497 0.05019 0.06181 0.06663 0.07246 0.09506 0.09689 0.10443 0.11194 0.12122 0.12897 0.13337 0.13809 0.14298 0.14670 0.16195 0.16745 0.17201 0.18094 0.19398 0.19500 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0.15201 -0.90271 0.01584 -1.55074 -0.93192 -0.03696 -0.70751 0.03038 0.11928 0.76143 -0.55960 0.22376 -0.25246 -0.29377 -0.56067 -0.05988 0.05792 -0.03094 -0.03200 -0.08691 -0.05423 -0.24408 -0.01579 -0.01076 -0.07448 -0.12116 0.04458 -0.02385 0.09397 0.03430 0.00112 -0.00052 -0.00137 0.00820 -0.00222 -0.00055 -0.00161 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.21188 0.76948 0.97441 1.34380 1.34794 0.19965 0.54470 0.54122 0.02380 0.02707 0.02636 1.13227 0.85953 0.94150 0.89533 1.31053 0.99587 1.16289 0.51864 0.24625 0.37039 1.13262 0.85887 0.98806 0.91025 1.22660 0.93728 1.17850 0.37427 0.16387 0.35753 1.13255 0.85901 0.97186 0.92602 1.05926 1.28201 1.02488 0.30201 0.39053 0.30350 1.15926 0.83100 0.84105 0.67170 1.03528 0.97140 1.06340 0.19150 0.07217 0.28830 1.15944 0.83088 0.83702 0.79755 0.97239 0.90842 1.14010 0.20692 0.12303 0.33974 1.15986 0.83025 0.89731 0.75597 0.89030 1.13711 0.86463 0.08705 0.23836 0.17574 1.15948 0.83061 0.90185 0.53406 1.00432 0.99121 0.99609 0.19875 0.07177 0.19976 1.17449 0.81400 0.75133 0.52029 0.88894 0.71317 0.93497 0.01364 0.02130 0.20203 1.17430 0.81416 0.73239 0.68734 0.84638 0.90022 0.89823 0.10882 0.15112 0.12747 1.17435 0.81417 0.73165 0.65846 0.88860 0.80992 0.93166 0.10611 0.12106 0.24979 1.17437 0.81425 0.73486 0.61693 0.80232 0.87930 0.93885 0.09017 0.05356 0.19486 1.17426 0.81447 0.77344 0.22222 0.87819 0.78291 0.90396 0.07315 0.08627 0.13933 1.17437 0.81426 0.76867 0.44272 0.80626 0.97991 0.81232 0.07070 0.13318 0.14659 1.17437 0.81427 0.76662 0.49370 0.91071 0.83668 0.86004 0.16887 0.06419 0.20216 1.17441 0.81412 0.72576 0.82673 0.74533 0.90276 0.95964 0.12671 0.13532 0.28890 0.50718 0.22729 0.49735 0.23204 0.50457 0.25629 0.51541 0.27481 0.50810 0.25318 0.49989 0.21348 0.51032 0.25324 0.51252 0.27002 0.51095 0.19808 0.49399 0.16979 0.51398 0.21676 0.50603 0.19835 0.50902 0.21105 -1.4689 6.4482 -1.9211 6.8868 -112.8709 -113.1553 -104.1846 0.4579 -6.0028 -7.1563 -2.8006 -3.0850 5.8857 0.4579 -6.0028 -7.1563 -342.9616 98.6094 5.2023 -70.8464 84.4520 -6.2235 -89.6558 28.5954 -24.8577 -0.9358 -5774.5148 -1986.0992 -536.6611 586.1643 -407.5612 467.0478 -54.3930 -260.8713 43.0260 -1296.2284 -983.2827 -401.4614 69.0535 -102.6527 163.9329 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 0 280.01459999999986 AuxInfo=1/0/N:16,12,15,14,11,10,9,13,1,6,7,5,8,2,3,4/E:(15,16)/CRV:3.3,4.3,8.3,11.2,15.1,16.1/rA:29BrOO1O1NNN2NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s3s4;s2;s5s9;s6s9;s6;s5s7s8;s5;s7s14;s1s12;s9;s10;s10;s11;s11;s6;s12;s12;s14;s2;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.785511 0.000000 8.335902 6.282323 0.000000 6.442316 4.754290 2.285553 0.000000 8.422691 3.136787 3.652687 2.852049 0.000000 4.269925 3.746572 5.360468 3.153266 4.262199 0.000000 9.836613 5.062672 2.807605 3.609069 2.290599 5.981249 0.000000 7.695446 5.063805 1.280664 1.311856 2.522503 4.300465 2.460650 0.000000 6.696955 1.473234 5.160865 3.385597 2.514457 2.473113 4.538702 3.912754 0.000000 7.390786 2.475606 4.445237 2.845194 1.479429 3.188932 3.731151 3.176742 1.553766 0.000000 5.400474 2.509564 5.934810 3.804741 3.834236 1.467552 5.871043 4.723330 1.544827 2.561856 0.000000 2.949148 4.992523 6.428777 4.227060 5.662380 1.469719 7.366494 5.484320 3.848883 4.505966 2.521026 0.000000 8.571150 4.311851 2.347004 2.358471 1.406617 4.706284 1.351088 1.444763 3.493836 2.616865 4.682373 6.063267 0.000000 9.687951 3.362169 4.554863 4.186516 1.388699 5.460219 2.293838 3.624465 3.336163 2.536192 4.803250 6.883712 2.226053 0.000000 10.457985 4.575722 4.142972 4.506288 2.244097 6.357597 1.385354 3.569899 4.447174 3.675590 5.920846 7.795699 2.171166 1.408059 0.000000 2.038957 5.986319 6.573971 4.630874 6.500718 2.430835 7.874113 5.843853 4.824410 5.570092 3.713145 1.536707 6.635154 7.744859 8.474726 0.000000 6.638829 2.047071 4.666408 3.107589 2.611475 2.571292 4.182178 3.520528 1.102313 2.191754 2.163131 4.008182 3.214006 3.441273 4.273597 4.651521 0.000000 6.785011 3.408562 4.078770 2.213007 2.099219 2.833582 4.057632 2.851243 2.197521 1.098680 2.647197 3.997081 2.778600 3.366631 4.309391 5.053849 2.707788 0.000000 8.025513 2.578251 5.350694 3.843189 2.100473 3.914813 4.340472 4.119421 2.182989 1.104982 3.007571 5.091605 3.402268 2.690284 3.999600 6.322204 3.063990 1.792718 0.000000 5.704679 2.920101 6.455120 4.285303 4.138725 2.173980 6.332750 5.219996 2.187272 2.687556 1.123961 2.834505 5.126463 5.062700 6.292032 4.270481 3.081437 2.664110 2.758075 0.000000 5.409829 2.578948 6.817472 4.756077 4.652276 2.111102 6.629192 5.631779 2.156347 3.477752 1.107786 2.822882 5.528598 5.455894 6.582164 3.847929 2.589202 3.722392 3.826099 1.792856 0.000000 4.683645 4.041307 4.398911 2.167132 3.752608 1.025862 5.278444 3.380397 2.600058 2.881574 2.122134 2.121342 3.969904 5.062165 5.819415 2.814811 2.561341 2.306609 3.756315 2.715217 2.977737 0.000000 3.115501 4.967144 7.385647 5.157637 6.202058 2.106564 8.059848 6.369227 4.084288 4.937267 2.584579 1.105090 6.782824 7.312243 8.337456 2.166953 4.371222 4.596549 5.365273 2.759663 2.504723 2.997485 0.000000 3.049560 5.615853 6.546090 4.345597 5.934831 2.174184 7.654037 5.646395 4.412645 4.736151 3.123992 1.112580 6.311208 7.209353 8.127248 2.181598 4.710336 4.029407 5.219930 3.090109 3.625843 2.490591 1.782198 0.000000 10.036763 3.035502 5.606723 5.003861 2.163892 5.767138 3.359230 4.608990 3.430564 2.804356 4.855754 7.152048 3.263172 1.086498 2.281261 8.138576 3.756896 3.782676 2.583626 4.989617 5.385736 5.536725 7.429560 7.495038 0.000000 7.921062 0.992665 6.981662 5.320694 3.696129 4.026567 5.777732 5.726423 2.027018 2.791143 2.610843 5.103137 4.986695 3.887433 5.212406 6.266167 2.870973 3.648860 2.530962 2.651738 2.615452 4.428007 4.929042 5.626436 3.371092 0.000000 11.505115 5.333346 4.957667 5.556950 3.304763 7.399081 2.159810 4.549565 5.398115 4.696498 6.905936 8.847687 3.206007 2.249707 1.086889 9.507981 5.205566 5.374952 4.913066 7.273393 7.500736 6.886896 9.359561 9.202732 2.806918 5.948936 0.000000 2.569212 5.826566 6.869915 5.033806 6.664522 2.729986 7.972736 6.135345 4.823179 5.813834 3.819029 2.196962 6.815691 7.810434 8.514471 1.099234 4.500327 5.482814 6.599551 4.565446 3.695829 3.247857 2.497917 3.106245 8.170772 6.183516 9.499340 0.000000 2.553744 6.345818 5.839332 4.092254 6.338349 2.735989 7.459968 5.271285 5.050749 5.586700 4.177295 2.208016 6.248380 7.638387 8.218355 1.100874 4.754591 4.960108 6.440969 4.768283 4.518202 2.708682 3.104516 2.570795 8.167031 6.726748 9.253548 1.810128 0.000000 0.7720935 0.1282405 0.1122904 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= 183 183 183 183 184 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7381 NPrTT= 37216 LenC2= 6716 LenP2D= 22027. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 2.66D-03 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -769.224958590464 -769.273640264943 -0.048681674479 -769.386139083333 -0.112498818389 -767.544385083813 1.841753999520 -769.518959804975 -1.974574721162 -769.484929250072 0.034030554903 -769.582278965068 -0.097349714996 -769.613813133301 -0.031534168233 -769.616782871762 -0.002969738461 -769.618148510566 -0.001365638804 -769.618238996390 -0.000090485824 -769.618245793375 -0.000006796985 -769.618246462081 -0.000000668707 -769.618246544647 -0.000000082566 -769.618246548713 -0.000000004065 -769.618246548992 -0.000000000280 -769.618246549059 -0.000000000067 -769.618246549063 -0.000000000004 -769.618246549 18 7.580128825493e+02 -4.028633704118e+03 1.383147400379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949832. IVT= 125759 IEndB= 125759 NGot= 402653184 MDV= 248025595 LenX= 248025595 LenY= 247990185 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.77917351e-01 2.53692623e+00 -7.55826844e-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 35 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016744693 -0.005927600 0.003553704 -0.008647178 0.030447264 0.015454903 -0.008635690 -0.100306175 0.022189895 0.063650237 0.039011965 -0.061867107 0.002175446 -0.013097164 -0.010543176 0.015898612 0.006278287 -0.005991943 0.016502122 -0.009816650 -0.010301838 -0.051380642 0.056946294 0.036782641 0.004712655 -0.000740647 0.002226147 0.003905697 -0.002868859 -0.015585921 -0.004457992 -0.007039522 0.016931895 -0.006041115 0.003748721 0.003255539 -0.025370258 0.007392708 0.017510006 -0.006668661 -0.010436407 0.003702751 0.007601490 0.011073836 -0.004856109 -0.016304086 -0.001492427 0.001320603 0.004865198 -0.004227925 -0.013359612 -0.008664723 0.004477959 0.012614600 0.001651219 -0.004726096 0.007920988 -0.000894426 0.001197359 -0.005302812 -0.004324194 -0.006392912 -0.000927650 -0.001808184 -0.002261153 0.000992504 -0.003172738 -0.004444581 -0.003558854 0.001129940 -0.001544471 -0.000851935 0.002141877 0.007503338 -0.001310136 0.004618154 0.004093059 -0.009783378 -0.004190041 -0.001043792 0.002909965 0.002915031 0.002761889 -0.002309630 0.002047557 0.001433702 -0.000816039 0.100306175 0.019547245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.642909876462 -769.643430151210 -0.000520274748 -769.643422027615 0.000008123595 -769.643434172626 -0.000012145011 -769.643433941417 0.000000231209 -769.643435140944 -0.000001199527 -769.643435371213 -0.000000230269 -769.643435372824 -0.000000001610 -769.643435372994 -0.000000000171 -769.643435373027 -0.000000000032 -769.643435373017 0.000000000009 -769.643435373 11 7.574582751124e+02 -3.974701290504e+03 1.356480010730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949832. IVT= 125759 IEndB= 125759 NGot= 402653184 MDV= 248025595 LenX= 248025595 LenY= 247990185 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= 17578 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 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 -18.815540 -18.811341 -18.794478 -14.231426 -14.113927 -14.035535 -14.000840 -10.031832 -9.988433 -9.980685 -9.979178 -9.959841 -9.953558 -9.949297 -9.943292 -1.125278 -0.991030 -0.966447 -0.963123 -0.865913 -0.845363 -0.770500 -0.751273 -0.733175 -0.687345 -0.662980 -0.635269 -0.592395 -0.584980 -0.562785 -0.545797 -0.520149 -0.494007 -0.482185 -0.475208 -0.461718 -0.459854 -0.449310 -0.432531 -0.427652 -0.427149 -0.408971 -0.405524 -0.400077 -0.369507 -0.367346 -0.355447 -0.331847 -0.330263 -0.306831 -0.291429 -0.280709 -0.272782 -0.262320 -0.259204 -0.252106 -0.245869 -0.238992 -0.236945 -0.188308 -0.151330 -0.050888 -0.046689 -0.016864 0.006955 0.033760 0.037613 0.043095 0.046225 0.053816 0.056508 0.065907 0.085177 0.091859 0.096569 0.105385 0.106844 0.122045 0.124983 0.129150 0.138845 0.149579 0.151351 0.158337 0.165583 0.177728 0.190693 0.192720 0.197577 0.200869 0.209403 0.220652 0.227871 0.235271 0.257162 0.268955 0.280146 0.289917 0.294692 0.301422 0.304601 0.308152 0.314012 0.322869 0.327124 0.338110 0.347802 0.367743 0.370914 0.389953 0.397699 0.406711 0.413418 0.419490 0.439293 0.444491 0.464007 0.466525 0.474949 0.485104 0.492526 0.505678 0.525220 0.533133 0.554238 0.567217 0.587673 0.601839 0.629243 0.647781 0.659485 0.684320 0.692256 0.717968 0.738020 0.741902 0.764413 0.778191 0.804058 0.812001 0.830555 0.840750 0.844931 0.858705 0.888246 0.905523 0.910973 0.918189 0.948189 0.973687 1.001706 1.016949 1.021304 1.076237 1.088219 1.098990 1.118374 1.127920 1.137685 1.208130 1.236353 1.265202 1.276169 1.330736 1.377419 1.386055 1.458283 1.492214 1.583875 1.663470 1.744429 6.253285 22.346894 22.388203 22.450649 22.487801 22.557268 22.585646 22.593710 22.617734 31.295520 31.405731 31.493782 31.497173 41.445180 41.473910 41.539529 29.116589 29.116809 29.118430 22.047365 22.045661 22.046783 22.048788 15.955612 15.959530 15.956792 15.955431 15.955270 15.958428 15.958157 15.959015 2.477373 1.859739 2.781281 2.497506 2.064261 1.766108 2.001298 1.116937 1.456049 1.514514 1.899854 1.564626 1.620932 1.491831 1.347105 1.754826 2.047407 1.578441 1.644734 1.566745 2.228803 1.364220 1.458663 1.384028 1.422128 1.458843 1.237490 1.288841 1.454370 1.449194 1.297809 1.284209 1.089560 1.121581 1.948297 1.820336 2.438865 2.399377 2.048853 1.918986 1.931232 2.275580 0.786424 0.718895 1.652324 2.578006 1.365130 1.940183 1.949663 1.559113 2.102238 1.168385 0.598955 1.270322 1.122012 1.549255 1.549638 1.479406 1.505292 1.324103 1.674931 1.413023 1.881879 1.377374 1.423946 1.547531 1.546255 1.281147 1.590627 1.703997 1.564650 1.458938 1.245426 1.748952 1.854849 1.784547 1.441540 1.766166 1.599762 1.574206 1.885569 1.706154 1.448463 1.458576 1.782747 1.868412 1.737058 1.815276 1.818277 1.902119 1.543255 2.146052 2.344642 1.682152 2.118204 2.046894 2.112810 2.119084 2.540507 2.922668 1.711026 1.999172 1.325472 2.183553 2.087864 1.474833 2.105503 2.305551 2.661282 2.280038 2.318910 1.940290 2.176391 2.303258 2.124392 2.371693 2.493061 2.363642 2.534601 2.578390 2.428032 2.369849 2.454727 2.536904 2.901667 2.582756 2.686748 2.756217 2.808621 2.566543 2.936790 2.882194 2.770604 2.850020 2.919810 2.789967 2.621289 2.821261 2.505919 2.706287 2.697230 2.737942 2.687629 2.765279 2.943246 3.499141 2.991267 3.073569 3.403124 3.539686 3.228136 3.818033 3.672650 4.806789 4.925386 5.341865 3.018270 57.401353 57.404591 57.410249 57.407992 57.398510 57.388582 57.382490 57.378146 80.068797 80.071899 80.070272 80.070790 105.851176 105.848778 105.839114 7.574582751124D+02 PT6251.200S Fri Nov 3 05:55:14 2017 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 Br O O O N N N N C C C C C C C C H H H H H H H H H H H H H -0.010321 -0.433209 -0.127855 -0.251643 -0.125061 -0.315488 -0.036576 0.112110 -0.034152 -0.440454 -0.485756 -0.299454 0.151801 -0.148982 -0.291606 -0.699681 0.265539 0.270614 0.239136 0.209784 0.238716 0.286627 0.236444 0.217461 0.290967 0.336221 0.269262 0.295618 0.279937 0.00000 -14.03553 -14.00084 -10.03183 -9.98843 -9.98069 -9.97918 -9.95984 -9.95356 -9.94930 -9.94329 -1.12528 -0.99103 -0.96645 -0.96312 -0.86591 -0.84536 -0.77050 -0.75127 -0.73317 -0.68735 -0.66298 -0.63527 -0.59240 -0.58498 -0.56278 -0.54580 -0.52015 -0.49401 -0.48218 -0.47521 -0.46172 -0.45985 -0.44931 -0.43253 -0.42765 -0.42715 -0.40897 -0.40552 -0.40008 -0.36951 -0.36735 -0.35545 -0.33185 -0.33026 -0.30683 -0.29143 -0.28071 -0.27278 -0.26232 -0.25920 -0.25211 -0.24587 -0.23899 -0.23694 -0.18831 -0.15133 -0.05089 -0.04669 -0.01686 0.00696 0.03376 0.03761 0.04310 0.04622 0.05382 0.05651 0.06591 0.08518 0.09186 0.09657 0.10538 0.10684 0.12204 0.12498 0.12915 0.13885 0.14958 0.15135 0.15834 0.16558 0.17773 0.19069 0.19272 0.19758 0.20087 0.20940 0.22065 0.22787 0.23527 0.25716 0.26895 0.28015 0.28992 0.29469 0.30142 0.30460 0.30815 0.31401 0.32287 0.32712 0.33811 0.34780 0.36774 0.37091 0.38995 0.39770 0.40671 0.41342 0.41949 0.43929 0.44449 0.46401 0.46653 0.47495 0.48510 0.49253 0.50568 0.52522 0.53313 0.55424 0.56722 0.58767 0.60184 0.62924 0.64778 0.65948 0.68432 0.69226 0.71797 0.73802 0.74190 0.76441 0.77819 0.80406 0.81200 0.83056 0.84075 0.84493 0.85871 0.88825 0.90552 0.91097 0.91819 0.94819 0.97369 1.00171 1.01695 1.02130 1.07624 1.08822 1.09899 1.11837 1.12792 1.13768 1.20813 1.23635 1.26520 1.27617 1.33074 1.37742 1.38606 1.45828 1.49221 1.58387 1.66347 1.74443 6.25328 22.34689 22.38820 22.45065 22.48780 22.55727 22.58565 22.59371 22.61773 31.29552 31.40573 31.49378 31.49717 41.44518 41.47391 41.53953 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.21309 0.76752 0.96920 1.34672 1.33864 0.22456 0.56065 0.55503 0.02655 0.02918 0.02730 1.13238 0.85944 0.94825 0.91573 1.27687 0.95399 1.19998 0.49955 0.21070 0.43136 1.13280 0.85876 0.99761 0.93449 1.29122 0.94730 1.03657 0.38516 0.21558 0.35297 1.13271 0.85890 0.97984 0.94492 0.88008 1.34555 1.07559 0.19079 0.45656 0.40241 1.15926 0.83100 0.84060 0.67313 1.00757 0.97077 1.09205 0.11675 0.04972 0.37741 1.15918 0.83124 0.81661 0.73286 0.91762 0.92520 1.24479 0.10710 0.12968 0.48438 1.15987 0.83021 0.90011 0.75740 0.94648 1.08535 0.85911 0.06384 0.16084 0.26338 1.15963 0.83056 0.89395 0.61859 0.96210 0.97843 0.98247 0.08174 0.10956 0.30051 1.17448 0.81402 0.74635 0.54488 0.87304 0.76832 0.89363 0.02275 0.09356 0.15635 1.17432 0.81417 0.73791 0.64921 0.78358 0.94595 0.91270 0.07847 0.22017 0.12382 1.17433 0.81424 0.73136 0.64525 0.86689 0.82348 0.94160 0.09763 0.11529 0.18931 1.17434 0.81430 0.73565 0.61349 0.79178 0.91827 0.92180 0.06050 0.10404 0.17958 1.17423 0.81447 0.77655 0.19763 0.86798 0.78602 0.92704 0.03988 0.03691 0.19420 1.17441 0.81422 0.77214 0.43684 0.82187 0.95354 0.81267 -0.00825 0.12414 0.21032 1.17437 0.81426 0.76648 0.50084 0.95466 0.82581 0.82188 0.15333 0.05447 0.22721 1.17454 0.81406 0.73720 0.79821 0.69462 0.93113 0.93889 0.13765 0.19185 0.22521 0.51323 0.21593 0.50634 0.23089 0.51143 0.25887 0.51181 0.31397 0.51186 0.24699 0.49373 0.18306 0.51406 0.25179 0.51252 0.25579 0.50760 0.21286 0.48872 0.17451 0.51045 0.22080 0.50943 0.20459 0.51024 0.20671 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 Br O O O N N N N C C C C C C C C H H H H H H H H H H H H H -0.058430 -0.428249 -0.152445 -0.267336 -0.118256 -0.348667 -0.026599 0.082477 -0.087377 -0.440292 -0.399397 -0.313749 0.185081 -0.111908 -0.293317 -0.643346 0.270847 0.262767 0.229700 0.174226 0.241151 0.323216 0.234144 0.231686 0.279535 0.336770 0.268743 0.285972 0.283052 0.00000 -7.08848065e-01 2.94445924e+00 -8.33033636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8017 7.4841 -2.1174 7.9838 -128.3832 -107.8459 -105.2193 -3.3777 0.2019 -7.3591 -14.5671 5.9702 8.5968 -3.3777 0.2019 -7.3591 -425.6304 111.8831 21.4668 -66.7701 105.2408 8.2323 -78.1366 5.9200 -2.7177 3.3602 -8294.4047 -1538.4092 -275.7058 489.0906 -220.6449 344.0813 -116.1732 -122.9780 -65.2819 -1573.5637 -1276.6715 -330.4153 2.9412 -36.2443 134.8781 0 -769.6434354 5.525E-9 4.942E-5 -10.8302468,4.438723,6.3915238,-2.5112184,0.15009,-5.4712814 C01 [X(C8H13Br1N4O3)] -0.7088481 2.9444592 -0.8330336 @ 0.000000350 -0.000007191 -0.000015427 -0.000035462 -0.000045237 -0.000052602 -0.000079169 -0.000169127 0.000026515 -0.000008975 -0.000091682 0.000013101 -0.000010851 0.000145737 0.000038347 0.000103540 0.000011953 0.000006103 -0.000061243 -0.000020779 0.000026522 0.000071603 0.000234965 -0.000026709 -0.000063000 0.000032520 -0.000026336 -0.000005868 -0.000006634 0.000046163 -0.000029191 0.000113967 -0.000057849 -0.000067797 0.000003153 0.000019083 0.000066486 -0.000038949 -0.000056222 -0.000006399 -0.000031827 -0.000036242 0.000028041 0.000000013 0.000004096 -0.000002319 -0.000013506 0.000009222 0.000035887 -0.000003565 0.000020249 -0.000044259 0.000027324 0.000005556 0.000032621 0.000027276 0.000007042 -0.000013697 -0.000016125 0.000012112 0.000014126 -0.000060633 0.000009946 -0.000012931 -0.000056354 0.000011037 0.000008067 -0.000009921 -0.000002523 0.000020941 0.000003386 -0.000002098 0.000036117 0.000006724 0.000014713 0.000042444 -0.000001998 0.000019281 -0.000004220 -0.000017198 -0.000011947 -0.000013124 -0.000002094 -0.000005535 -0.000001718 -0.000014199 0.000004402 280.01459999999986 AuxInfo=1/0/N:16,12,15,14,11,10,9,13,1,6,7,5,8,2,3,4/E:(15,16)/CRV:3.3,4.3,8.3,11.2,15.1,16.1/rA:29BrOO1O1NNN2NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s3s4;s2;s5s9;s6s9;s6;s5s7s8;s5;s7s14;s1s12;s9;s10;s10;s11;s11;s6;s12;s12;s14;s2;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000198791 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H13BrN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.01459999999986 0 1 AuxInfo=1/0/N:16,12,15,14,11,10,9,13,1,6,7,5,8,2,3,4/E:(15,16)/CRV:3.3,4.3,8.3,11.2,15.1,16.1/rA:29BrOO1O1NNN2NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s3s4;s2;s5s9;s6s9;s6;s5s7s8;s5;s7s14;s1s12;s9;s10;s10;s11;s11;s6;s12;s12;s14;s2;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4379.inp" -scrdir="/scratch/" chk=000198791-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198791 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 79 16 16 16 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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| 0.000213 0.000067 0.116874 0.031929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.112371e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1091.1195322411 187 431 187 60 60 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 29 29 29 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 0 280.01459999999986 AuxInfo=1/0/N:16,12,15,14,11,10,9,13,1,6,7,5,8,2,3,4/E:(15,16)/CRV:3.3,4.3,8.3,11.2,15.1,16.1/rA:29BrOO1O1NNN2NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s3s4;s2;s5s9;s6s9;s6;s5s7s8;s5;s7s14;s1s12;s9;s10;s10;s11;s11;s6;s12;s12;s14;s2;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.785511 0.000000 8.335902 6.282324 0.000000 6.442316 4.754290 2.285553 0.000000 8.422690 3.136787 3.652687 2.852049 0.000000 4.269925 3.746572 5.360468 3.153266 4.262199 0.000000 9.836612 5.062672 2.807605 3.609069 2.290599 5.981248 0.000000 7.695446 5.063805 1.280664 1.311856 2.522503 4.300465 2.460650 0.000000 6.696954 1.473234 5.160865 3.385596 2.514456 2.473113 4.538702 3.912753 0.000000 7.390786 2.475606 4.445237 2.845193 1.479429 3.188932 3.731151 3.176742 1.553767 0.000000 5.400474 2.509563 5.934810 3.804741 3.834235 1.467553 5.871043 4.723330 1.544827 2.561856 0.000000 2.949148 4.992523 6.428777 4.227059 5.662380 1.469719 7.366493 5.484319 3.848883 4.505966 2.521026 0.000000 8.571150 4.311852 2.347004 2.358471 1.406617 4.706284 1.351087 1.444763 3.493836 2.616865 4.682373 6.063267 0.000000 9.687951 3.362169 4.554864 4.186516 1.388700 5.460220 2.293839 3.624466 3.336163 2.536192 4.803250 6.883712 2.226053 0.000000 10.457985 4.575723 4.142973 4.506289 2.244097 6.357597 1.385354 3.569899 4.447175 3.675591 5.920846 7.795699 2.171166 1.408059 0.000000 2.038957 5.986319 6.573972 4.630874 6.500717 2.430835 7.874113 5.843853 4.824410 5.570093 3.713146 1.536707 6.635155 7.744859 8.474727 0.000000 6.638829 2.047071 4.666408 3.107589 2.611475 2.571292 4.182178 3.520528 1.102313 2.191754 2.163131 4.008181 3.214006 3.441272 4.273598 4.651521 0.000000 6.785011 3.408563 4.078770 2.213006 2.099219 2.833582 4.057632 2.851243 2.197521 1.098681 2.647197 3.997080 2.778600 3.366632 4.309392 5.053849 2.707788 0.000000 8.025513 2.578250 5.350694 3.843189 2.100473 3.914813 4.340472 4.119421 2.182989 1.104982 3.007570 5.091605 3.402268 2.690284 3.999600 6.322204 3.063990 1.792718 0.000000 5.704679 2.920101 6.455121 4.285303 4.138725 2.173980 6.332750 5.219997 2.187273 2.687557 1.123961 2.834505 5.126464 5.062701 6.292032 4.270481 3.081437 2.664110 2.758075 0.000000 5.409829 2.578947 6.817473 4.756077 4.652275 2.111102 6.629192 5.631779 2.156347 3.477752 1.107786 2.822882 5.528598 5.455894 6.582164 3.847929 2.589202 3.722392 3.826099 1.792856 0.000000 4.683645 4.041307 4.398911 2.167132 3.752608 1.025862 5.278444 3.380397 2.600058 2.881575 2.122134 2.121341 3.969905 5.062166 5.819415 2.814811 2.561341 2.306609 3.756316 2.715218 2.977737 0.000000 3.115501 4.967143 7.385647 5.157636 6.202058 2.106564 8.059848 6.369228 4.084288 4.937267 2.584580 1.105091 6.782824 7.312243 8.337456 2.166953 4.371221 4.596549 5.365273 2.759663 2.504723 2.997485 0.000000 3.049560 5.615853 6.546091 4.345597 5.934831 2.174184 7.654037 5.646395 4.412645 4.736151 3.123992 1.112579 6.311209 7.209354 8.127248 2.181597 4.710336 4.029407 5.219930 3.090109 3.625843 2.490591 1.782198 0.000000 10.036762 3.035502 5.606723 5.003861 2.163892 5.767138 3.359231 4.608990 3.430564 2.804356 4.855753 7.152048 3.263172 1.086498 2.281262 8.138576 3.756896 3.782677 2.583625 4.989617 5.385735 5.536725 7.429560 7.495038 0.000000 7.921062 0.992665 6.981663 5.320694 3.696129 4.026568 5.777733 5.726423 2.027019 2.791144 2.610843 5.103137 4.986695 3.887432 5.212407 6.266167 2.870973 3.648860 2.530961 2.651738 2.615452 4.428007 4.929042 5.626436 3.371091 0.000000 11.505116 5.333347 4.957668 5.556951 3.304764 7.399081 2.159810 4.549566 5.398115 4.696498 6.905936 8.847688 3.206007 2.249708 1.086889 9.507981 5.205566 5.374952 4.913067 7.273394 7.500736 6.886897 9.359561 9.202732 2.806919 5.948937 0.000000 2.569212 5.826565 6.869915 5.033806 6.664522 2.729985 7.972736 6.135345 4.823178 5.813834 3.819029 2.196961 6.815691 7.810434 8.514471 1.099234 4.500327 5.482813 6.599551 4.565445 3.695828 3.247857 2.497917 3.106244 8.170772 6.183516 9.499340 0.000000 2.553744 6.345818 5.839332 4.092253 6.338348 2.735989 7.459967 5.271285 5.050748 5.586700 4.177296 2.208016 6.248380 7.638387 8.218355 1.100875 4.754591 4.960108 6.440970 4.768284 4.518202 2.708682 3.104517 2.570795 8.167031 6.726748 9.253548 1.810128 0.000000 C8H13BrN4O3 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 0 280.01459999999986 AuxInfo=1/0/N:16,12,15,14,11,10,9,13,1,6,7,5,8,2,3,4/E:(15,16)/CRV:3.3,4.3,8.3,11.2,15.1,16.1/rA:29BrOO1O1NNN2NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s3s4;s2;s5s9;s6s9;s6;s5s7s8;s5;s7s14;s1s12;s9;s10;s10;s11;s11;s6;s12;s12;s14;s2;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7720934 0.1282405 0.1122904 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= 7381 NPrTT= 37216 LenC2= 6716 LenP2D= 22027. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 2.66D-03 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -769.233261353230 -769.287009909051 -0.053748555821 -769.397764547433 -0.110754638382 -767.569482237960 1.828282309473 -769.554460291464 -1.984978053504 -769.367966221019 0.186494070445 -769.588918723322 -0.220952502303 -769.632014639916 -0.043095916594 -769.640028821000 -0.008014181083 -769.643234121063 -0.003205300063 -769.643382470774 -0.000148349711 -769.643396229875 -0.000013759101 -769.643397590282 -0.000001360408 -769.643397770746 -0.000000180464 -769.643397794963 -0.000000024218 -769.643397795227 -0.000000000264 -769.643397795288 -0.000000000061 -769.643397795297 -0.000000000009 -769.643397795 18 7.574584494691e+02 -3.974701558793e+03 1.356480179287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950140. IVT= 126067 IEndB= 126067 NGot= 402653184 MDV= 248025287 LenX= 248025287 LenY= 247989877 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652703 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157832876. 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 89 vectors produced by pass 0 Test12= 8.47D-15 1.11D-09 XBig12= 4.83D+02 1.13D+01. AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.47D-15 1.11D-09 XBig12= 4.09D+02 6.37D+00. 87 vectors produced by pass 2 Test12= 8.47D-15 1.11D-09 XBig12= 1.78D+00 1.65D-01. 87 vectors produced by pass 3 Test12= 8.47D-15 1.11D-09 XBig12= 1.49D-03 4.13D-03. 62 vectors produced by pass 4 Test12= 8.47D-15 1.11D-09 XBig12= 2.42D-07 4.19D-05. 11 vectors produced by pass 5 Test12= 8.47D-15 1.11D-09 XBig12= 1.33D-11 5.92D-07. 2 vectors produced by pass 6 Test12= 8.47D-15 1.11D-09 XBig12= 2.51D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 425 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.714 13.818 153.758 -17.041 8.146 83.777 382.238 28.094 346.194 -53.089 25.999 142.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1568.600S Fri Nov 3 06:01:55 2017 -18.81554 -18.81133 -18.79448 -14.23142 -14.11393 -14.03553 -14.00084 -10.03182 -9.98843 -9.98068 -9.97918 -9.95984 -9.95355 -9.94930 -9.94329 -1.12527 -0.99103 -0.96644 -0.96312 -0.86591 -0.84536 -0.77050 -0.75127 -0.73317 -0.68735 -0.66298 -0.63527 -0.59239 -0.58498 -0.56279 -0.54579 -0.52015 -0.49400 -0.48218 -0.47521 -0.46172 -0.45985 -0.44931 -0.43253 -0.42765 -0.42715 -0.40897 -0.40552 -0.40008 -0.36951 -0.36735 -0.35545 -0.33185 -0.33027 -0.30683 -0.29143 -0.28071 -0.27278 -0.26231 -0.25920 -0.25210 -0.24587 -0.23899 -0.23695 -0.18830 -0.15133 -0.05089 -0.04668 -0.01686 0.00695 0.03377 0.03761 0.04308 0.04622 0.05381 0.05651 0.06590 0.08518 0.09187 0.09657 0.10539 0.10684 0.12205 0.12499 0.12915 0.13885 0.14958 0.15135 0.15834 0.16558 0.17773 0.19071 0.19272 0.19759 0.20089 0.20942 0.22068 0.22788 0.23528 0.25721 0.26897 0.28014 0.28993 0.29469 0.30142 0.30462 0.30820 0.31404 0.32290 0.32716 0.33813 0.34781 0.36777 0.37098 0.38996 0.39771 0.40672 0.41342 0.41951 0.43931 0.44449 0.46401 0.46658 0.47498 0.48515 0.49256 0.50574 0.52523 0.53314 0.55424 0.56724 0.58772 0.60184 0.62925 0.64778 0.65949 0.68432 0.69227 0.71800 0.73802 0.74189 0.76442 0.77819 0.80408 0.81201 0.83056 0.84077 0.84495 0.85872 0.88825 0.90552 0.91096 0.91818 0.94818 0.97370 1.00171 1.01696 1.02131 1.07624 1.08823 1.09901 1.11839 1.12793 1.13769 1.20813 1.23637 1.26520 1.27618 1.33073 1.37744 1.38608 1.45834 1.49223 1.58385 1.66349 1.74444 6.25327 22.34690 22.38821 22.45065 22.48780 22.55727 22.58565 22.59371 22.61774 31.29553 31.40573 31.49379 31.49718 41.44518 41.47391 41.53953 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 Br O O O N N N N C C C C C C C C H H H H H H H H H H H H H -0.058415 -0.428200 -0.152472 -0.267366 -0.118306 -0.348761 -0.026711 0.082470 -0.087528 -0.440254 -0.399057 -0.313844 0.185297 -0.111884 -0.293300 -0.643293 0.270823 0.262729 0.229709 0.174166 0.241100 0.323202 0.234167 0.231692 0.279507 0.336777 0.268749 0.285959 0.283042 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 Br O O O N N N N C C C C C C C C -0.058415 -0.091423 -0.152472 -0.267366 -0.118306 -0.025559 -0.026711 0.082470 0.183296 0.052184 0.016210 0.152015 0.185297 0.167623 -0.024551 -0.074292 0.00000 1.18619320e+00 2.68251862e+00 1.12376890e+00 2.18714341e+02 1.38182379e+01 1.53758100e+02 -1.70414891e+01 8.14566031e+00 8.37768375e+01 -11.4887 -4.8185 -0.0007 -0.0006 -0.0001 1.4989 6.6123 15.3263 29.0397 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 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 5.3167 15.1029 28.9492 41.3521 53.8243 79.6737 83.1970 99.2958 152.8619 173.6455 180.2772 238.4717 260.1436 288.1355 292.9755 312.7639 351.8786 417.0647 423.2349 460.3713 493.1886 533.1381 576.3554 607.3370 620.4692 629.0958 695.4751 722.8833 763.8449 765.8499 777.8745 837.5882 865.4726 882.1755 903.9162 960.7775 969.1972 1026.1390 1052.7588 1058.4137 1082.3414 1087.8568 1112.4077 1142.1268 1150.4949 1170.3705 1189.7384 1203.8229 1218.0956 1235.4243 1248.9802 1282.1905 1294.2856 1309.4301 1329.9225 1338.5476 1359.4403 1361.2190 1366.1689 1368.3501 1379.7513 1415.9309 1444.4170 1446.6320 1470.2982 1479.6931 1490.7604 1495.8703 2813.3456 2934.2191 3002.8525 3028.9660 3046.6315 3062.6358 3076.2293 3116.1741 3154.6208 3236.0269 3260.9542 3487.6659 3533.5740 5.1691 7.3747 8.0478 2.7359 6.0157 4.9406 4.7156 6.5006 5.2680 3.1941 4.6264 6.1577 4.6461 5.9378 3.3141 1.3149 2.6599 3.8837 7.9914 2.5106 3.1858 3.5750 1.3837 4.9402 5.8567 3.9098 11.8070 4.5496 3.1449 1.3510 1.4163 2.7408 1.4540 5.3419 2.1773 1.7268 2.2354 1.9436 3.4665 2.0548 1.8302 2.1700 3.1619 3.3317 1.8638 1.9990 1.5922 1.4860 1.1909 3.0360 1.6302 1.2860 2.1623 1.4320 1.4238 3.1644 3.8811 1.7303 1.8812 1.6001 1.4251 2.1028 1.6212 1.1610 2.1558 1.0785 1.1894 1.1011 1.0721 1.0689 1.0859 1.0652 1.0927 1.0573 1.0861 1.0995 1.1117 1.0927 1.1080 1.0768 1.0661 0.0001 0.0010 0.0040 0.0028 0.0103 0.0185 0.0192 0.0378 0.0725 0.0567 0.0886 0.2063 0.1853 0.2904 0.1676 0.0758 0.1940 0.3980 0.8434 0.3135 0.4566 0.5987 0.2708 1.0736 1.3285 0.9117 3.3648 1.4007 1.0811 0.4669 0.5049 1.1329 0.6417 2.4494 1.0482 0.9391 1.2372 1.2058 2.2636 1.3562 1.2632 1.5131 2.3053 2.5606 1.4535 1.6132 1.3279 1.2688 1.0411 2.7302 1.4983 1.2456 2.1342 1.4466 1.4837 3.3405 4.2260 1.8890 2.0687 1.7652 1.5984 2.4838 1.9929 1.4315 2.7458 1.3913 1.5573 1.4517 4.9994 5.4223 5.7692 5.7579 5.9755 5.8431 6.0554 6.2904 6.5185 6.7419 6.9420 7.7168 7.8429 0.5585 0.3388 1.7517 6.3808 1.2853 5.5248 1.8751 0.5323 2.6488 2.4308 4.3454 2.3528 1.1819 1.7343 4.0779 115.6144 48.6397 12.0263 6.9189 25.2861 1.6913 23.4013 82.8944 94.4690 19.2720 0.7024 0.7122 21.6995 20.5280 0.4504 49.3041 11.2356 8.2275 4.3794 13.7734 11.8510 49.6586 1.8362 5.8546 33.1079 29.6178 3.6750 74.7828 114.6816 82.9688 9.5930 12.1698 8.7405 17.0275 71.2171 27.6618 10.1946 91.8582 33.4680 4.7484 143.8296 162.0336 39.6078 13.5854 47.8504 3.8617 9.9628 11.3123 6.1156 14.8909 5.8007 56.7135 1.4321 133.5773 61.9952 30.2347 21.5134 16.5443 14.7985 14.5399 1.3936 9.1575 3.1656 0.1505 81.1182 9.3281 35 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.06 0.07 0.10 0.07 0.06 -0.11 0.01 -0.09 -0.09 0.04 -0.09 -0.03 -0.02 0.04 0.00 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