Gaussian 09 GINC-KIMIK2020 CBGUSER 000269168 EM64L-G09RevD.01 28-Feb-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 309.5241999999998 0 1 AuxInfo=1/0/N:17,14,18,15,13,10,16,11,9,7,4,12,8,6,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:27BrClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3s4;s5;s2s4;s5s8;s4;s6;s1s7;s7;s10;s11s14;s12;s13;s16s17;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15062.inp" -scrdir="/scratch/" chk=000269168.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 000269168 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 79 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 12 8 5 6 6 8 10 7 9 11 12 13 9 19 14 20 15 21 16 17 22 15 23 24 18 25 18 26 27 1.9137 1.7231 1.3445 1.3923 1.4285 1.427 1.4279 1.4793 1.4335 1.4341 1.4087 1.4012 1.3718 1.0883 1.3727 1.0909 1.3707 1.0917 1.392 1.3988 1.0899 1.4271 1.0895 1.0904 1.4008 1.0906 1.3982 1.0897 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 8 3 3 7 3 3 4 5 5 12 2 2 4 5 5 8 4 4 14 6 6 15 1 1 7 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 8 10 10 7 9 9 4 11 11 12 13 13 4 9 9 8 19 19 14 20 20 15 21 21 7 16 16 17 22 22 15 23 23 14 24 24 18 25 25 18 26 26 17 27 27 118.1957 116.494 119.0324 124.4728 114.6723 123.2176 121.9991 122.4406 118.0174 119.5418 117.8987 123.2722 118.8272 119.1632 119.1175 121.7193 117.9285 120.1214 121.9482 120.1901 119.2311 120.5788 119.7933 118.0221 122.1843 117.6731 120.6599 121.6658 119.8986 120.1525 119.9464 120.7313 120.7078 118.5609 120.7105 120.7204 118.5691 118.7663 120.8749 120.3578 120.4508 119.6654 119.8837 120.3771 119.5822 120.0399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 8 8 10 10 6 6 10 10 6 6 8 8 3 3 9 9 3 3 7 7 3 3 4 4 5 5 13 13 5 5 12 12 2 2 4 4 4 4 20 20 6 6 21 21 1 1 7 7 7 7 22 22 10 10 23 23 12 12 25 25 13 13 26 26 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 7 9 4 11 3 11 3 11 2 9 2 9 14 20 14 20 12 13 12 13 8 19 8 19 15 21 15 21 1 16 1 16 17 22 17 22 5 19 5 19 15 23 15 23 14 24 14 24 18 25 18 25 18 26 18 26 11 24 11 24 17 27 17 27 16 27 16 27 176.6843 0.45 -0.7326 179.4091 0.7264 -179.4174 -179.5789 0.2773 179.6365 -0.4492 -0.0396 179.8747 -0.1955 179.7522 179.473 -0.5794 -24.0489 156.4525 152.2363 -27.2622 -0.1891 179.3244 -176.1537 3.3599 179.7179 -0.4874 -0.1446 179.65 2.2827 -178.1094 -178.1959 1.412 178.5037 -2.0679 -0.9904 178.438 -179.8937 0.6022 0.192 -179.3121 -0.0205 -179.9973 -179.9674 0.0558 -0.073 179.9072 -179.8588 0.1214 178.7827 -0.8583 -0.8137 179.5454 0.0085 179.9398 -179.4211 0.5101 0.1588 -179.8218 -179.8639 0.1554 -0.2029 -179.8795 179.44 -0.2366 0.6029 -179.7219 -179.3281 0.347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 8385 NPrTT= 42294 LenC2= 7516 LenP2D= 24901. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 5.67D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00627 0.01698 0.01706 0.01721 0.01751 0.01903 0.01931 0.01941 0.01991 0.02021 0.02080 0.02087 0.02096 0.02099 0.02107 0.02113 0.02121 0.02141 0.02160 0.02170 0.02186 0.02215 0.02289 0.02980 0.15145 0.15932 0.15997 0.16000 0.16000 0.16001 0.16005 0.16021 0.16247 0.17513 0.20883 0.22013 0.22049 0.22590 0.22937 0.23375 0.24277 0.24674 0.24805 0.25010 0.25145 0.25490 0.28532 0.34622 0.34684 0.34711 0.34768 0.34772 0.34825 0.34853 0.34875 0.34958 0.35590 0.36432 0.38521 0.39233 0.39928 0.40467 0.40923 0.41709 0.42917 0.44822 0.45235 0.45800 0.47005 0.48606 0.49062 0.49778 0.50499 0.54273 0.61715 RFO step: Lambda=-8.33157756D-07. 1 2 0.00142161 0.00000098 0.00000063 0.00000028 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 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 3.70845 3.44956 2.54792 2.61736 2.75193 2.70432 2.70176 2.82663 2.72373 2.70601 2.68425 2.69059 2.62358 2.06391 2.63969 2.06827 2.63833 2.06739 2.66730 2.66310 2.07092 2.70476 2.06973 2.06974 2.66942 2.06698 2.66923 2.06891 2.06944 2.06750 2.01388 2.08472 2.18459 2.06608 2.14111 2.07542 2.15229 2.05797 2.07292 2.17282 2.06285 2.04746 2.09041 2.07006 2.12269 2.06887 2.09648 2.11742 2.09809 2.07748 2.10761 2.10486 2.04592 2.13241 2.12511 2.03571 2.12118 2.12552 2.06631 2.09084 2.10457 2.09228 2.08634 2.10122 2.09527 2.08670 2.09193 2.08994 2.10126 2.08805 2.09428 2.10084 2.09198 2.08614 2.10504 -3.11418 -0.00932 0.00652 -3.13774 -0.00154 -3.14045 3.14020 0.00130 -3.13504 -0.00073 0.00639 3.14070 -0.00086 3.14012 3.14090 -0.00131 -0.88409 2.24650 2.29283 -0.85977 0.00716 3.11809 3.11183 -0.06043 -3.14025 0.00351 -0.00119 -3.14063 -0.08521 3.11035 3.06730 -0.02033 -3.10978 -0.00240 0.02160 3.12899 3.13255 0.02200 -0.00185 -3.11239 0.00028 3.14157 -3.14068 0.00061 0.00063 -3.14028 3.13996 -0.00095 -3.08565 0.04555 0.00461 3.13581 -0.00705 3.12737 -3.11397 0.02046 -0.00016 3.14075 -3.14145 -0.00054 0.01073 -3.13702 -3.12040 0.01503 -0.00952 3.13830 3.13927 0.00390 0.00007 -0.00006 -0.00003 0.00001 -0.00006 0.00010 -0.00003 -0.00012 0.00004 -0.00001 0.00001 0.00003 0.00004 0.00004 0.00007 0.00000 0.00006 0.00001 0.00013 -0.00006 0.00003 -0.00002 0.00001 0.00000 -0.00005 0.00001 0.00009 0.00000 -0.00001 0.00003 0.00000 0.00003 -0.00003 0.00022 -0.00005 -0.00017 0.00003 -0.00003 0.00000 0.00023 -0.00015 -0.00008 0.00002 0.00005 -0.00007 0.00006 0.00002 -0.00008 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00033 -0.00031 -0.00002 0.00011 -0.00005 -0.00006 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00007 -0.00005 -0.00003 -0.00002 -0.00004 0.00005 -0.00006 -0.00001 0.00007 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00008 -0.00048 -0.00011 0.00009 -0.00020 0.00016 0.00008 0.00013 0.00012 0.00000 0.00010 -0.00001 0.00005 0.00003 0.00000 0.00002 0.00004 -0.00001 0.00002 0.00009 0.00000 0.00009 0.00002 0.00002 0.00003 0.00004 0.00001 0.00001 0.00001 0.00005 0.00017 -0.00003 -0.00015 0.00030 -0.00008 -0.00021 -0.00003 -0.00007 0.00010 0.00016 -0.00012 -0.00004 0.00010 0.00016 -0.00026 0.00015 0.00005 -0.00021 0.00000 -0.00004 0.00004 -0.00003 -0.00002 0.00005 0.00048 -0.00031 -0.00016 0.00016 0.00010 -0.00027 0.00000 0.00011 -0.00011 -0.00004 0.00013 -0.00009 0.00024 -0.00008 -0.00017 -0.00007 -0.00001 0.00008 -0.00012 -0.00003 0.00014 -0.00017 0.00007 -0.00036 0.00005 0.00037 -0.00005 0.00032 -0.00010 0.00000 -0.00010 0.00006 -0.00004 -0.00002 -0.00001 -0.00008 -0.00007 0.00008 0.00026 -0.00015 0.00003 0.00018 -0.00003 0.00044 0.00023 -0.00022 -0.00032 0.00017 0.00007 0.00105 0.00068 0.00087 0.00050 -0.00052 -0.00085 -0.00035 -0.00069 -0.00026 -0.00005 -0.00016 0.00005 0.00007 -0.00006 0.00006 -0.00006 -0.00012 -0.00016 -0.00002 -0.00006 -0.00060 -0.00079 -0.00023 -0.00042 -0.00007 -0.00033 0.00026 0.00000 0.00000 0.00004 0.00013 0.00017 -0.00021 -0.00019 -0.00003 -0.00001 0.00036 0.00034 0.00062 0.00060 0.00024 -0.00004 -0.00007 0.00001 -0.00006 0.00017 -0.00006 -0.00028 0.00007 -0.00003 -0.00024 0.00005 0.00005 0.00005 0.00010 -0.00001 0.00007 0.00002 0.00023 -0.00010 0.00006 -0.00006 0.00001 -0.00002 -0.00006 0.00001 0.00017 -0.00001 -0.00003 -0.00005 0.00001 0.00006 -0.00007 0.00037 -0.00003 -0.00036 0.00010 -0.00009 -0.00002 0.00015 -0.00001 -0.00014 0.00006 0.00011 -0.00017 0.00013 0.00009 -0.00021 -0.00004 0.00006 -0.00002 0.00002 -0.00012 0.00010 0.00029 -0.00038 0.00005 0.00018 -0.00014 -0.00003 0.00001 -0.00007 0.00006 -0.00003 -0.00004 0.00007 0.00006 -0.00008 0.00002 -0.00004 -0.00019 0.00024 -0.00013 -0.00009 0.00022 0.00026 -0.00026 0.00106 -0.00083 -0.00117 0.00074 -0.00098 0.00092 0.00016 0.00050 -0.00003 0.00030 -0.00027 -0.00021 -0.00006 -0.00001 -0.00147 -0.00081 -0.00097 -0.00032 -0.00036 -0.00003 -0.00087 -0.00054 0.00080 0.00123 -0.00100 -0.00057 -0.00046 0.00047 -0.00111 -0.00018 -0.00027 0.00002 0.00035 0.00063 0.00054 0.00020 0.00021 -0.00013 -0.00034 0.00010 -0.00039 0.00005 0.00041 0.00046 -0.00005 0.00001 0.00069 0.00093 -0.00017 0.00007 -0.00016 0.00027 -0.00044 -0.00002 0.00028 0.00023 -0.00016 -0.00021 0.00037 -0.00005 0.00013 -0.00028 -0.00021 0.00021 -0.00063 -0.00021 0.00016 -0.00052 -0.00017 0.00010 -0.00026 0.00033 0.00003 -0.00015 0.00019 -0.00003 -0.00014 0.00003 0.00011 0.00008 0.00010 0.00001 0.00010 0.00001 0.00025 -0.00001 0.00006 0.00003 0.00003 0.00000 -0.00003 0.00005 0.00018 0.00000 -0.00002 0.00000 0.00019 0.00003 -0.00021 0.00067 -0.00011 -0.00057 0.00007 -0.00016 0.00008 0.00031 -0.00012 -0.00018 0.00016 0.00027 -0.00043 0.00028 0.00014 -0.00042 -0.00004 0.00002 0.00002 -0.00001 -0.00013 0.00015 0.00076 -0.00068 -0.00010 0.00034 -0.00004 -0.00030 0.00001 0.00004 -0.00005 -0.00007 0.00009 -0.00003 0.00030 -0.00015 -0.00015 -0.00011 -0.00020 0.00031 -0.00024 -0.00012 0.00036 0.00009 -0.00019 0.00070 -0.00077 -0.00080 0.00069 -0.00066 0.00083 0.00016 0.00040 0.00002 0.00026 -0.00028 -0.00023 -0.00014 -0.00008 -0.00138 -0.00055 -0.00112 -0.00029 -0.00018 -0.00006 -0.00043 -0.00031 0.00058 0.00091 -0.00083 -0.00049 0.00059 0.00115 -0.00024 0.00033 -0.00078 -0.00084 0.00000 -0.00006 0.00028 0.00015 0.00005 -0.00008 -0.00027 0.00004 -0.00033 -0.00001 0.00029 0.00030 -0.00007 -0.00005 0.00009 0.00014 -0.00040 -0.00035 -0.00023 -0.00007 -0.00018 -0.00002 0.00028 0.00027 -0.00003 -0.00005 0.00016 -0.00024 0.00011 -0.00029 0.00015 0.00055 -0.00001 0.00039 3.70860 3.44904 2.54774 2.61746 2.75168 2.70465 2.70179 2.82648 2.72392 2.70598 2.68411 2.69062 2.62369 2.06399 2.63978 2.06828 2.63844 2.06740 2.66755 2.66308 2.07098 2.70479 2.06976 2.06974 2.66939 2.06703 2.66941 2.06891 2.06942 2.06749 2.01407 2.08475 2.18437 2.06676 2.14100 2.07485 2.15236 2.05782 2.07300 2.17314 2.06273 2.04728 2.09056 2.07034 2.12226 2.06915 2.09662 2.11700 2.09805 2.07751 2.10763 2.10485 2.04578 2.13255 2.12588 2.03503 2.12108 2.12587 2.06627 2.09054 2.10458 2.09232 2.08629 2.10115 2.09536 2.08668 2.09224 2.08979 2.10111 2.08793 2.09408 2.10115 2.09174 2.08602 2.10541 -3.11409 -0.00951 0.00722 -3.13851 -0.00234 -3.13975 3.13954 0.00212 -3.13488 -0.00033 0.00641 3.14096 -0.00114 3.13989 3.14077 -0.00139 -0.88548 2.24595 2.29170 -0.86006 0.00699 3.11803 3.11140 -0.06074 -3.13967 0.00442 -0.00202 -3.14112 -0.08462 3.11150 3.06706 -0.02000 -3.11057 -0.00323 0.02160 3.12893 3.13283 0.02216 -0.00179 -3.11247 0.00001 -3.14157 -3.14101 0.00059 0.00092 -3.13998 3.13989 -0.00101 -3.08556 0.04569 0.00421 3.13546 -0.00728 3.12731 -3.11415 0.02044 0.00012 3.14102 -3.14148 -0.00058 0.01089 -3.13726 -3.12030 0.01474 -0.00937 3.13885 3.13926 0.00429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000061 0.006075 0.001422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.476444e-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 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 12 8 5 6 6 8 10 7 9 11 12 13 9 19 14 20 15 21 16 17 22 15 23 24 18 25 18 26 27 1.9624 1.8254 1.3483 1.385 1.4563 1.4311 1.4297 1.4958 1.4413 1.432 1.4204 1.4238 1.3883 1.0922 1.3969 1.0945 1.3961 1.094 1.4115 1.4093 1.0959 1.4313 1.0953 1.0953 1.4126 1.0938 1.4125 1.0948 1.0951 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 6 6 8 3 3 7 3 3 4 5 5 12 2 2 4 5 5 8 4 4 14 6 6 15 1 1 7 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 8 10 10 7 9 9 4 11 11 12 13 13 4 9 9 8 19 19 14 20 20 15 21 21 7 16 16 17 22 22 15 23 23 14 24 24 18 25 25 18 26 26 17 27 27 118.4588 115.3869 119.4455 125.1676 118.3779 122.6765 118.9129 123.3173 117.9131 118.7695 124.4937 118.1927 117.3108 119.7716 118.6059 121.6212 118.5374 120.1194 121.3192 120.2118 119.031 120.7572 120.5997 117.2224 122.1778 121.7599 116.6376 121.5348 121.7836 118.3911 119.7964 120.5828 119.8789 119.5383 120.3908 120.05 119.5592 119.859 119.7447 120.3936 119.6364 119.9932 120.3691 119.8617 119.5272 120.6101 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0003|-DE/DX = -0.0003|-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 = 0.0001|-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 = 0.0001 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 6 6 5 5 8 8 10 10 6 6 10 10 6 6 8 8 3 3 9 9 3 3 7 7 3 3 4 4 5 5 13 13 5 5 12 12 2 2 4 4 4 4 20 20 6 6 21 21 1 1 7 7 7 7 22 22 10 10 23 23 12 12 25 25 13 13 26 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 7 9 4 11 3 11 3 11 2 9 2 9 14 20 14 20 12 13 12 13 8 19 8 19 15 21 15 21 1 16 1 16 17 22 17 22 5 19 5 19 15 23 15 23 14 24 14 24 18 25 18 25 18 26 18 26 11 24 11 24 17 27 17 27 16 27 16 -178.4293 -0.5342 0.3736 -179.779 -0.0882 -179.9344 179.9204 0.0743 -179.6247 -0.0419 0.3661 179.9488 -0.049 179.9155 179.9606 -0.075 -50.6547 128.7148 131.3693 -49.2612 0.4105 178.6534 178.2948 -3.4623 -179.9228 0.2009 -0.0683 -179.9446 -4.882 178.2098 175.7434 -1.1647 -178.1775 -0.1373 1.2376 179.2778 179.4817 1.2607 -0.1058 -178.3267 0.0162 -180.0013 -179.9477 0.0348 0.0362 -179.9247 179.9062 -0.0546 -176.7947 2.6098 0.2644 179.6689 -0.4039 179.1853 -178.4172 1.172 -0.0093 179.9518 -179.9918 -0.0307 0.6147 -179.7381 -178.7859 0.8613 -0.5455 179.8112 179.8668 -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 = -0.0001|-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 = -0.0001|-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|-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 0 309.5241999999998 AuxInfo=1/0/N:17,14,18,15,13,10,16,11,9,7,4,12,8,6,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:27BrClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3s4;s5;s2s4;s5s8;s4;s6;s1s7;s7;s10;s11s14;s12;s13;s16s17;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.657755 0.000000 2.391699 4.536921 0.000000 4.652533 2.720629 2.472482 0.000000 3.015219 3.998392 1.344520 2.794018 0.000000 3.429088 4.022283 1.392340 1.428521 2.348479 0.000000 2.854950 5.220660 2.378351 4.270304 1.479302 3.670184 0.000000 4.982670 1.723065 2.813912 1.427041 2.403934 2.428155 3.775747 0.000000 4.347725 2.674202 2.444223 2.444779 1.433469 2.787819 2.547653 1.371847 0.000000 5.793541 3.092292 3.755131 1.427897 4.219801 2.461583 5.694081 2.526270 3.773026 0.000000 3.746669 5.193944 2.423077 2.473389 3.647506 1.434133 4.797959 3.749680 4.221855 2.828603 0.000000 1.913741 6.386350 2.748237 5.033126 2.474420 4.114304 1.408661 4.833796 3.755623 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5.094415 4.096040 5.079329 0.000000 6.737064 2.672064 4.644111 2.179547 4.883044 3.447859 6.352769 2.777467 4.141668 1.090935 3.919533 7.184680 7.151206 2.144298 3.427939 8.555675 8.528195 9.148497 4.873378 0.000000 3.259648 6.150179 2.614576 3.449382 3.954715 2.172448 4.837108 4.599567 4.824452 3.919991 1.091664 4.682050 6.163160 3.437162 2.159731 5.897773 7.130749 7.020718 5.884994 5.010919 0.000000 5.018736 4.997316 4.032980 5.118908 2.776118 5.032305 2.164560 4.110937 2.799449 6.481080 6.346937 3.412033 1.089915 7.488645 7.429778 3.905325 2.160218 3.413449 2.247441 6.854932 6.598298 0.000000 6.981475 5.089547 5.292502 3.423469 6.079815 3.901261 7.508435 4.664022 5.858889 2.144455 3.401736 7.985319 8.575806 1.089503 2.170374 9.368027 9.878650 10.231007 6.805343 2.484029 4.320076 8.510899 0.000000 5.631262 6.411896 4.564135 3.909975 5.747833 3.425231 6.940604 5.334948 6.120733 3.404720 2.143551 7.020101 8.200673 2.171225 1.090435 8.307462 9.328846 9.377652 7.199022 4.307195 2.509215 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0.06959 -0.03792 -0.06541 -0.00356 -0.00264 -0.11196 -0.08588 -0.06830 -0.06882 -0.00152 0.02882 -0.00504 0.02545 0.00954 -0.00143 0.00603 0.00454 -0.00607 0.02403 -0.00534 0.01212 -0.00563 0.00922 -0.08324 0.01844 0.00104 0.01745 -0.13854 -0.05134 -0.07673 -0.38239 -0.14655 0.24885 -0.72988 -0.12217 -0.32434 0.28401 0.11352 0.03455 0.33298 0.14349 0.34814 -0.11887 0.79543 0.52646 -0.19454 -0.20765 0.37047 -0.29935 -0.30814 -0.08536 -0.12790 0.16567 -0.59347 -0.36691 0.00980 -0.63411 0.23399 0.12775 -0.35529 0.36571 0.24417 -0.61009 0.06986 0.38716 0.36460 0.32815 -1.12106 2.21929 0.25524 -0.47823 -1.15383 0.37537 0.19035 0.02072 -0.49014 -0.33103 -0.60547 0.41477 -0.07319 -0.63026 0.77693 -0.20569 0.01433 -0.19825 -0.46080 -0.10132 0.47762 0.36711 -0.62658 0.26586 -0.00161 0.82911 -0.76234 0.50510 2.00954 -1.48573 1.83228 -1.00140 -0.77986 0.52278 -0.09894 0.10674 0.30107 -0.08269 0.32878 0.36108 -0.85906 0.04516 0.58911 -0.27591 -0.23248 -0.26959 0.11611 -0.71941 0.00726 0.33282 0.73704 0.53157 0.21278 -0.02099 -0.53339 -0.22111 0.06726 -1.01772 0.68281 -2.42385 0.81724 1.30979 1.01920 0.21752 0.58874 1.37955 1.94105 0.35610 -0.93792 -2.63153 -0.58165 0.25332 0.00072 0.00315 -0.00364 0.02244 -0.37930 -0.04774 -0.06176 0.02279 -0.09756 -0.03883 -0.05911 0.02492 -0.01165 0.01298 -0.02786 -0.00255 0.09382 -0.01067 0.02792 -0.00308 0.00206 -0.00172 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21604 0.78325 1.22512 1.22344 1.19436 0.38294 0.43602 0.39442 0.02555 0.02077 0.01923 0.74382 1.22404 0.97455 1.00937 1.08975 0.92209 1.79995 1.78864 1.80035 0.22700 0.22797 0.22750 0.89354 0.74934 0.89309 0.86686 0.64510 0.91129 1.15981 0.83007 0.88765 0.78452 0.96402 1.09810 0.85931 0.06040 0.23909 0.28463 1.17429 0.81377 0.75513 0.38833 0.93007 0.89130 0.81315 -0.15900 -0.17679 0.13303 1.17435 0.81383 0.76440 0.38750 0.91705 0.87622 0.79246 -0.09059 -0.03846 0.22286 1.17436 0.81378 0.76339 0.40647 0.86413 0.91300 0.80913 0.15023 0.01707 0.16819 1.17429 0.81379 0.75424 0.41513 0.91797 0.85364 0.86136 -0.05440 -0.04588 -0.14943 1.17436 0.81376 0.74665 0.68027 0.94746 0.82235 0.82897 0.03846 -0.02447 0.20950 1.17429 0.81393 0.74810 0.51182 0.92136 0.91365 0.81284 0.00283 0.16103 0.22387 1.17434 0.81400 0.75247 0.53707 0.91206 0.93243 0.78821 0.05378 0.16268 0.22132 1.17436 0.81395 0.75654 0.53894 0.93723 0.91154 0.77706 0.01472 0.17840 0.21325 1.17445 0.81377 0.74008 0.74139 0.89963 0.83052 0.83002 0.10267 0.14729 0.11177 1.17434 0.81400 0.75239 0.54213 0.92822 0.83996 0.86320 0.05760 0.21784 0.19097 1.17438 0.81410 0.75535 0.53274 0.94805 0.89622 0.77633 0.15838 -0.00792 0.19735 1.17439 0.81410 0.75674 0.53334 0.93591 0.90779 0.77577 0.01005 0.09799 0.22342 1.17436 0.81402 0.75614 0.51667 0.90797 0.85142 0.87051 -0.01237 0.18475 0.16293 1.17437 0.81411 0.75407 0.51691 0.92752 0.83687 0.86023 0.04939 0.15976 0.15203 1.17439 0.81412 0.75758 0.51633 0.94527 0.82663 0.84511 0.15561 0.11792 0.07908 0.51337 0.22672 0.51402 0.23264 0.51319 0.22352 0.51885 0.23998 0.51807 0.24540 0.51758 0.24398 0.51313 0.23218 0.51796 0.24717 0.51716 0.24303 0.0633 0.8224 0.9580 1.2641 -95.1386 -118.8727 -121.6862 -5.9817 -6.3482 4.5989 16.7606 -6.9735 -9.7871 -5.9817 -6.3482 4.5989 -32.6354 12.8948 -8.3333 4.2849 -9.6783 -7.1782 -13.0971 12.1824 -9.1930 -2.4614 -4622.0167 -1697.0405 -791.8957 -256.9838 -91.1917 -311.2473 -416.0491 -29.6281 -440.5147 -1158.6146 -1062.1755 -405.7144 -60.2020 -36.8649 -116.2777 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 0 309.5241999999998 AuxInfo=1/0/N:17,14,18,15,13,10,16,11,9,7,4,12,8,6,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:27BrClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3s4;s5;s2s4;s5s8;s4;s6;s1s7;s7;s10;s11s14;s12;s13;s16s17;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.905735 0.000000 3.265013 4.658765 0.000000 5.302552 2.823893 2.500963 0.000000 3.331359 4.115550 1.348299 2.827623 0.000000 4.324939 4.145233 1.385047 1.456261 2.348629 0.000000 2.967027 5.297050 2.443845 4.323010 1.495790 3.716557 0.000000 5.304737 1.825426 2.833811 1.431064 2.432463 2.440406 3.793519 0.000000 4.467692 2.772443 2.448217 2.461463 1.441334 2.786509 2.529728 1.388340 0.000000 6.508085 3.188175 3.781180 1.429711 4.254390 2.492349 5.749647 2.539469 3.797631 0.000000 4.898435 5.309533 2.413666 2.485652 3.644819 1.431959 4.856114 3.755617 4.218409 2.848302 0.000000 1.962425 6.458187 3.109105 5.276210 2.580993 4.448801 1.420443 4.916439 3.727896 6.664663 5.361670 0.000000 4.271533 5.602192 3.568770 5.132085 2.505373 4.730472 1.423798 4.371934 3.051231 6.535646 5.919790 2.429135 0.000000 6.866613 4.584082 4.233207 2.450546 5.048438 2.849153 6.503430 3.793818 4.909868 1.396861 2.453508 7.264745 7.400146 0.000000 6.159287 5.484833 3.697778 2.844511 4.804136 2.456641 6.127593 4.272109 5.080806 2.456478 1.396146 6.702035 7.136128 1.431299 0.000000 2.885677 7.633218 4.451696 6.640464 3.868651 5.817203 2.471261 6.188395 4.910829 8.043098 6.687578 1.411475 2.812725 8.650770 8.051034 0.000000 4.777573 6.918918 4.785875 6.525036 3.818713 6.035995 2.475251 5.762142 4.416129 7.934772 7.144648 2.818645 1.409250 8.764237 8.416862 2.444891 0.000000 4.223343 7.834884 5.142019 7.175168 4.351640 6.493725 2.857717 6.544924 5.190278 8.601449 7.474917 2.443977 2.439213 9.320355 8.819721 1.412594 1.412493 0.000000 4.923022 2.908295 3.421710 3.457301 2.202305 3.877725 2.737797 2.167186 1.092172 4.701199 5.309382 3.929269 2.868446 5.901381 6.156320 4.904160 4.098846 4.975604 0.000000 7.327378 2.744353 4.674237 2.181902 4.923058 3.480811 6.401275 2.793220 4.172709 1.094481 3.942778 7.396753 7.066280 2.170901 3.453827 8.753722 8.473468 9.230465 4.903008 0.000000 4.581208 6.264553 2.592982 3.463201 3.937880 2.163476 4.891917 4.602775 4.811814 3.941946 1.094015 5.166953 6.001973 3.460289 2.184703 6.398802 7.093471 7.262798 5.875779 5.036364 0.000000 5.136011 5.025651 3.767626 4.864752 2.675108 4.703157 2.170709 3.991866 2.801119 6.195550 5.952387 3.420234 1.095881 7.150158 7.046769 3.908448 2.172971 3.432276 2.531043 6.617607 6.183619 0.000000 7.897747 5.190892 5.328051 3.443953 6.125343 3.944311 7.589251 4.694603 5.898258 2.162202 3.438448 8.353527 8.461186 1.095254 2.189499 9.742609 9.834262 10.411649 6.845805 2.502218 4.361506 8.165583 0.000000 6.797282 6.546703 4.575558 3.939662 5.770165 3.450033 7.018886 5.367309 6.146937 3.440924 2.163395 7.482485 8.053327 2.189731 1.095261 8.794231 9.286461 9.615826 7.228926 4.350134 2.527317 8.006294 2.511583 0.000000 2.946542 8.535093 5.177401 7.428363 4.750683 6.519970 3.455613 7.065800 5.836522 8.797539 7.260312 2.172692 3.906410 9.317353 8.627070 1.093798 3.438987 2.180654 5.864008 9.546874 6.863499 5.002171 10.399280 9.295454 0.000000 5.872129 7.378772 5.680920 7.244841 4.679205 6.862923 3.461779 6.395958 5.089328 8.621251 7.993753 3.913434 2.174208 9.502723 9.224044 3.439873 1.094821 2.181151 4.643260 9.087812 7.981021 2.501191 10.550300 10.106941 4.348765 0.000000 5.055456 8.863460 6.211632 8.269443 5.446620 7.572093 3.952758 7.622330 6.258752 9.695406 8.515873 3.433421 3.436620 10.404429 9.873127 2.172428 2.183953 1.095102 5.979630 10.320140 8.248574 4.343832 11.496649 10.642620 2.505751 2.523623 0.000000 0.4572285 0.1919883 0.1525765 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= 200 200 200 200 200 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8385 NPrTT= 42294 LenC2= 7493 LenP2D= 24653. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 6.22D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 199 199 200 200 200 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1103.95651319309 -1104.01959234792 -0.063079154829 -1104.16246195500 -0.142869607084 -1104.16656292668 -0.004100971677 -1104.20384180351 -0.037278876826 -1104.20593719032 -0.002095386808 -1104.20612789090 -0.000190700581 -1104.20615804112 -0.000030150222 -1104.20616256337 -0.000004522254 -1104.20616301420 -0.000000450832 -1104.20616305838 -0.000000044176 -1104.20616306693 -0.000000008547 -1104.20616306716 -0.000000000236 -1104.20616306723 -0.000000000062 -1104.20616306721 0.000000000017 -1104.20616307 15 1.091730942441e+03 -5.074066850055e+03 1.633410876338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387143. IVT= 149635 IEndB= 149635 NGot= 939524096 MDV= 707636306 LenX= 707636306 LenY= 707593016 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.48867633e-02 3.23542111e-01 3.76888019e-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 35 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.032705935 -0.034549534 -0.055048692 0.019624684 0.039636951 0.014359774 0.038791563 0.017500873 0.038493210 0.007151262 0.003435337 -0.001216461 -0.001761366 0.004831834 0.003764425 -0.013110645 -0.009652738 -0.002422347 0.014069755 -0.000615623 -0.000445431 -0.004052388 -0.022571381 -0.008078609 -0.014727968 -0.006635698 -0.000988502 -0.006534107 0.015217393 0.006627029 -0.020483549 0.000327180 0.003073088 0.005981198 -0.000021491 0.003834587 -0.002111519 0.005971284 0.003734016 0.010106352 -0.013081489 -0.006119590 0.019440584 -0.002178963 -0.002946086 -0.005689417 -0.006503223 -0.006776623 -0.004788771 0.007617189 0.009095101 -0.010015315 -0.001849156 -0.001539797 -0.000178369 0.003119550 0.000668741 0.001073864 0.002076534 0.000716270 -0.001040229 -0.001192871 -0.000001936 0.001372110 0.001814547 0.002660491 0.003941288 0.001170599 0.000114566 0.001042345 -0.003159600 -0.001480830 0.000441832 -0.001633205 -0.002013255 -0.002416797 0.001677183 0.002382802 -0.003420463 -0.000751483 -0.000445941 0.055048692 0.013247697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1104.24943826885 -1104.24949444934 -0.000056180488 -1104.24949175491 0.000002694426 -1104.24949505749 -0.000003302578 -1104.24949508603 -0.000000028536 -1104.24949510589 -0.000000019862 -1104.24949510750 -0.000000001611 -1104.24949510758 -0.000000000083 -1104.24949510757 0.000000000011 -1104.24949510759 -0.000000000014 -1104.24949511 10 1.090821377898e+03 -5.021350081677e+03 1.607534186778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387143. IVT= 149635 IEndB= 149635 NGot= 939524096 MDV= 707636306 LenX= 707636306 LenY= 707593016 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= 21528 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 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 -100.719029 -14.008168 -9.989321 -9.969811 -9.967072 -9.958261 -9.944382 -9.940134 -9.934218 -9.925937 -9.925920 -9.925261 -9.924820 -9.924437 -9.923849 -9.922323 -9.918163 -9.197996 -7.023672 -7.010181 -7.009622 -0.885620 -0.814112 -0.805929 -0.783283 -0.748687 -0.730048 -0.717422 -0.687372 -0.684042 -0.672790 -0.602640 -0.592544 -0.560337 -0.552517 -0.538884 -0.491502 -0.488550 -0.475325 -0.449812 -0.430222 -0.422745 -0.416266 -0.400817 -0.400459 -0.389361 -0.385800 -0.382676 -0.381357 -0.351187 -0.337464 -0.328726 -0.327149 -0.324588 -0.321824 -0.313531 -0.283732 -0.279230 -0.265155 -0.255522 -0.250844 -0.235782 -0.223410 -0.217418 -0.211313 -0.100630 -0.074275 -0.055553 -0.047951 -0.042607 -0.029995 -0.026355 0.024784 0.047919 0.054234 0.059629 0.083114 0.097786 0.104031 0.114245 0.118850 0.125056 0.126231 0.132798 0.138927 0.151576 0.156815 0.168202 0.178681 0.190958 0.201737 0.206583 0.219830 0.223432 0.226256 0.232987 0.249692 0.255770 0.262338 0.273469 0.276665 0.285618 0.300172 0.308208 0.315459 0.324719 0.326219 0.330909 0.337052 0.340760 0.345591 0.348673 0.351190 0.357814 0.364860 0.366319 0.372038 0.382952 0.384276 0.389462 0.393524 0.399259 0.402338 0.407601 0.411231 0.421042 0.427469 0.439188 0.445971 0.455502 0.459498 0.465211 0.473484 0.482928 0.490676 0.512892 0.516948 0.534648 0.548313 0.556151 0.577516 0.596927 0.602580 0.606262 0.613093 0.619195 0.628236 0.641904 0.668808 0.680725 0.693068 0.699875 0.705563 0.729444 0.734762 0.754213 0.785830 0.809643 0.845551 0.851898 0.905126 0.910673 0.920406 0.921947 0.959932 0.974411 0.985724 0.987636 1.007051 1.048459 1.077387 1.098542 1.116323 1.130650 1.151533 1.168712 1.187813 1.205690 1.226155 1.266919 1.301039 1.358507 1.449583 1.457330 1.484262 5.865263 5.898088 5.917431 7.959126 8.837995 22.241223 22.382254 22.468567 22.514556 22.551925 22.558811 22.586465 22.609181 22.649092 22.654278 22.671862 22.679348 22.733742 22.761141 22.768485 31.558703 217.745843 137.016839 22.044935 15.955108 15.956420 15.954112 15.953573 15.952825 15.953478 15.952736 15.953466 15.955611 15.955924 15.954789 15.955251 15.955757 15.955664 15.953980 21.398221 20.479281 20.497455 20.497639 1.789835 2.086421 1.644966 1.618026 0.905875 2.017262 1.859296 1.677533 1.652998 1.496038 1.626337 1.581002 1.473946 1.565274 1.614824 1.456287 1.289412 1.290910 1.350536 1.301260 1.323743 1.373426 1.336492 1.487289 1.162702 1.307570 1.208683 1.696781 1.005054 1.411715 1.488551 1.498713 1.243038 1.440913 1.265404 2.376330 0.885420 1.766665 1.190517 0.864768 1.205474 1.172834 1.500157 1.647345 1.597794 1.471563 1.410431 1.521391 1.536319 2.209971 2.011944 1.703601 0.329644 0.349311 0.350294 1.677294 1.244411 1.288475 1.899686 1.238162 1.144893 1.184837 1.264355 1.268247 1.332950 1.250678 1.348060 1.312225 1.876367 1.482914 0.975568 1.097533 1.482887 1.340179 1.231453 1.305726 1.265715 1.278641 1.375160 1.465933 1.305727 1.684982 1.669866 1.688597 1.967074 1.528286 1.699325 1.819737 1.571893 1.689317 1.849376 1.581966 1.504474 1.580498 1.427111 1.463550 1.477743 1.994469 1.713097 1.841544 1.853871 2.073186 2.058953 1.753498 1.870291 2.069166 1.878073 2.019230 1.974644 1.638850 1.815120 1.957483 1.636634 2.230004 1.851843 2.154578 1.877640 2.434299 2.322452 2.321100 2.243423 2.554330 2.493521 3.016954 3.092424 2.323112 2.061484 2.736319 2.614950 2.333472 2.597724 2.233974 2.274489 2.418880 2.336425 2.238599 2.542946 2.568944 2.718244 2.886018 2.891583 2.835576 2.938906 2.941737 2.964469 2.919103 2.962760 2.961030 2.721908 3.089443 2.895220 2.813802 2.666762 2.994703 3.168060 2.733137 2.756966 3.031957 2.770122 2.783152 3.031039 3.142109 2.891262 3.896803 16.517497 16.576482 16.510960 3.517812 34.876772 57.407231 57.406949 57.405691 57.409261 57.405000 57.399555 57.410619 57.400473 57.397699 57.395270 57.399668 57.394098 57.392614 57.380962 57.378901 80.066383 561.977759 1.090821377898D+03 PT2032.200S 2018-02-28T17:44:42.000+01:00 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 Br Cl N C C C C C C C C C C C C C C C H H H H H H H H H 0.078871 0.005757 -0.167588 0.436731 0.180379 -0.079736 0.459313 -0.237306 -0.283731 -0.348352 -0.315993 -0.391592 -0.380650 -0.244971 -0.229477 -0.226407 -0.245250 -0.232055 0.259902 0.253339 0.263294 0.241178 0.236530 0.238445 0.254685 0.234874 0.239808 0.00000 -9.95826 -9.94438 -9.94013 -9.93422 -9.92594 -9.92592 -9.92526 -9.92482 -9.92444 -9.92385 -9.92232 -9.91816 -9.19800 -7.02367 -7.01018 -7.00962 -0.88562 -0.81411 -0.80593 -0.78328 -0.74869 -0.73005 -0.71742 -0.68737 -0.68404 -0.67279 -0.60264 -0.59254 -0.56034 -0.55252 -0.53888 -0.49150 -0.48855 -0.47533 -0.44981 -0.43022 -0.42275 -0.41627 -0.40082 -0.40046 -0.38936 -0.38580 -0.38268 -0.38136 -0.35119 -0.33746 -0.32873 -0.32715 -0.32459 -0.32182 -0.31353 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1.26692 1.30104 1.35851 1.44958 1.45733 1.48426 5.86526 5.89809 5.91743 7.95913 8.83799 22.24122 22.38225 22.46857 22.51456 22.55193 22.55881 22.58646 22.60918 22.64909 22.65428 22.67186 22.67935 22.73374 22.76114 22.76849 31.55870 217.74584 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 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 -100.71903 -14.00817 -9.98932 -9.96981 -9.96707 -9.95826 -9.94438 -9.94013 -9.93422 -9.92594 -9.92592 -9.92526 -9.92482 -9.92444 -9.92385 -9.92232 -9.91816 -9.19800 -7.02367 -7.01018 -7.00962 -0.88562 -0.81411 -0.80593 -0.78328 -0.74869 -0.73005 -0.71742 -0.68737 -0.68404 -0.67279 -0.60264 -0.59254 -0.56034 -0.55252 -0.53888 -0.49150 -0.48855 -0.47533 -0.44981 -0.43022 -0.42275 -0.41627 -0.40082 -0.40046 -0.38936 -0.38580 -0.38268 -0.38136 -0.35119 -0.33746 -0.32873 -0.32715 -0.32459 -0.32182 -0.31353 -0.28373 -0.27923 -0.26515 -0.25552 -0.25084 -0.23578 -0.22341 -0.21742 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-0.00031 -0.00483 -0.32144 -0.00724 -0.05228 -0.07976 0.02823 -0.08665 -0.06067 -0.01612 0.02211 -0.02392 -0.02723 0.00613 -0.00359 0.09607 -0.01773 0.03339 -0.01109 -0.00261 -0.00063 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21432 0.78842 1.31404 1.31823 1.02677 0.47264 0.51661 0.26643 0.02618 0.02234 0.01715 0.74384 1.22401 0.97486 1.00976 1.09087 0.92686 1.80057 1.78549 1.80131 0.22732 0.22868 0.22780 0.89695 0.70323 0.90082 0.90980 0.63915 0.95184 1.15976 0.83022 0.88783 0.77064 0.95633 1.11612 0.84909 -0.06675 0.22501 0.26775 1.17432 0.81381 0.75499 0.40917 0.92927 0.88976 0.79916 -0.17539 -0.24002 0.18057 1.17439 0.81386 0.76619 0.42738 0.91024 0.88024 0.77954 -0.09548 0.07482 0.25536 1.17439 0.81379 0.76591 0.41464 0.87026 0.91684 0.79077 0.10649 0.05486 0.20247 1.17434 0.81381 0.75371 0.44151 0.90386 0.81716 0.88409 -0.08212 0.09249 -0.25104 1.17451 0.81378 0.74563 0.71788 0.94096 0.77912 0.80691 0.03584 -0.05400 0.23606 1.17434 0.81395 0.75055 0.52545 0.91784 0.92459 0.78896 0.00696 0.15865 0.22910 1.17437 0.81403 0.75251 0.55213 0.90581 0.94252 0.76842 0.04836 0.16465 0.23534 1.17440 0.81399 0.75723 0.55107 0.92869 0.92490 0.75425 -0.00010 0.18497 0.22132 1.17453 0.81381 0.74001 0.77045 0.90798 0.81773 0.79180 0.12239 0.22142 0.02736 1.17440 0.81399 0.75399 0.55469 0.92359 0.79502 0.88965 0.07181 0.23852 0.15517 1.17442 0.81412 0.75591 0.54125 0.94555 0.90173 0.75475 0.15461 -0.02673 0.22381 1.17442 0.81413 0.75693 0.54113 0.92819 0.91871 0.75463 0.02557 0.07566 0.23475 1.17440 0.81405 0.75674 0.51954 0.89923 0.80275 0.91020 0.00671 0.21103 0.10868 1.17440 0.81414 0.75436 0.52569 0.91363 0.79305 0.90249 0.02508 0.20051 0.13652 1.17443 0.81415 0.75764 0.52978 0.93890 0.78510 0.87677 0.15176 0.18725 0.01069 0.50984 0.21292 0.51167 0.23302 0.51089 0.21939 0.51510 0.23199 0.51509 0.25070 0.51484 0.24871 0.51216 0.23681 0.51492 0.24996 0.51456 0.24733 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 Br Cl N C C C C C C C C C C C C C C C H H H H H H H H H 0.016867 -0.043167 0.004006 0.464378 0.013461 -0.110407 0.452193 -0.196700 -0.290398 -0.358132 -0.310724 -0.387485 -0.370830 -0.239422 -0.224110 -0.203319 -0.239867 -0.226456 0.277238 0.255313 0.269723 0.252915 0.234213 0.236446 0.251035 0.235122 0.238109 0.00000 -2.99779114e-02 1.23530773e-01 5.61589640e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0762 0.3140 1.4274 1.4635 -93.0007 -120.8320 -120.7742 -5.3480 -5.9240 3.2304 18.5349 -9.2964 -9.2385 -5.3480 -5.9240 3.2304 -3.1083 -24.0056 45.6070 18.0687 -30.0250 20.9649 -13.4587 -0.8146 7.4892 -3.6280 -4854.3121 -1632.3461 -985.4704 -252.1854 -197.0728 -339.6594 -337.6767 -157.2580 -332.8180 -1212.7388 -1145.9547 -449.1374 -53.6485 -55.9054 -102.2174 0 -1104.2494951 3.805E-9 8.016E-5 13.7802754,-6.9116399,-6.8686355,-3.976129,-4.4043427,2.4017573 C01 [X(C15H9Br1Cl1N1)] -0.0299779 0.1235308 0.5615896 @ -0.000133357 -0.000030005 -0.000133202 -0.000015072 -0.000056314 -0.000005422 0.000076554 0.000060087 0.000099468 0.000042396 -0.000196874 -0.000024275 -0.000180345 -0.000198614 -0.000063518 0.000015015 0.000087273 -0.000066836 0.000155621 0.000035319 -0.000016077 0.000019819 0.000262685 0.000057782 -0.000052102 -0.000124597 0.000012435 -0.000065426 0.000085254 0.000029539 -0.000034149 -0.000006712 0.000034280 0.000267522 0.000082476 0.000156630 -0.000122751 -0.000022380 -0.000077077 0.000007965 -0.000078649 -0.000032742 0.000074449 0.000014462 0.000001960 -0.000107489 0.000021704 0.000020036 0.000083788 0.000058859 0.000091957 -0.000097301 -0.000074545 -0.000076240 0.000017284 0.000064152 -0.000000324 0.000004796 -0.000003017 0.000003298 -0.000025546 0.000006303 -0.000005867 0.000013617 0.000008443 0.000033173 0.000008201 0.000005751 0.000002415 -0.000003765 0.000001391 -0.000004821 0.000002666 -0.000012132 -0.000012185 0.000039309 0.000014981 0.000013213 0.000008301 -0.000005302 -0.000037600 309.5241999999998 AuxInfo=1/0/N:17,14,18,15,13,10,16,11,9,7,4,12,8,6,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:27BrClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3s4;s5;s2s4;s5s8;s4;s6;s1s7;s7;s10;s11s14;s12;s13;s16s17;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000269168 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H9BrClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.5241999999998 0 1 AuxInfo=1/0/N:17,14,18,15,13,10,16,11,9,7,4,12,8,6,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:27BrClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3s4;s5;s2s4;s5s8;s4;s6;s1s7;s7;s10;s11s14;s12;s13;s16s17;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15598.inp" -scrdir="/scratch/" chk=000269168-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 000269168 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 79 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000283 0.000087 0.014885 0.004604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.932059e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1218.7450341534 207 475 207 65 65 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 27 27 27 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 0 309.5241999999998 AuxInfo=1/0/N:17,14,18,15,13,10,16,11,9,7,4,12,8,6,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:27BrClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3s4;s5;s2s4;s5s8;s4;s6;s1s7;s7;s10;s11s14;s12;s13;s16s17;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.905734 0.000000 3.265012 4.658765 0.000000 5.302552 2.823893 2.500963 0.000000 3.331359 4.115550 1.348299 2.827622 0.000000 4.324938 4.145233 1.385047 1.456261 2.348628 0.000000 2.967027 5.297050 2.443845 4.323010 1.495790 3.716557 0.000000 5.304736 1.825427 2.833810 1.431064 2.432462 2.440406 3.793518 0.000000 4.467692 2.772443 2.448217 2.461463 1.441333 2.786509 2.529728 1.388340 0.000000 6.508084 3.188175 3.781180 1.429712 4.254389 2.492350 5.749647 2.539469 3.797631 0.000000 4.898435 5.309533 2.413666 2.485651 3.644819 1.431959 4.856115 3.755617 4.218409 2.848302 0.000000 1.962425 6.458187 3.109106 5.276210 2.580994 4.448801 1.420443 4.916438 3.727896 6.664663 5.361671 0.000000 4.271533 5.602192 3.568770 5.132084 2.505373 4.730472 1.423797 4.371934 3.051231 6.535645 5.919791 2.429135 0.000000 6.866612 4.584081 4.233206 2.450546 5.048437 2.849153 6.503430 3.793817 4.909868 1.396862 2.453507 7.264745 7.400145 0.000000 6.159288 5.484833 3.697779 2.844511 4.804136 2.456642 6.127594 4.272110 5.080807 2.456478 1.396146 6.702036 7.136129 1.431298 0.000000 2.885677 7.633217 4.451695 6.640464 3.868651 5.817203 2.471261 6.188394 4.910829 8.043098 6.687578 1.411474 2.812725 8.650769 8.051034 0.000000 4.777573 6.918917 4.785875 6.525035 3.818713 6.035994 2.475251 5.762142 4.416129 7.934772 7.144648 2.818645 1.409250 8.764237 8.416862 2.444891 0.000000 4.223343 7.834885 5.142019 7.175168 4.351641 6.493724 2.857717 6.544924 5.190279 8.601449 7.474918 2.443977 2.439213 9.320355 8.819722 1.412595 1.412494 0.000000 4.923022 2.908295 3.421710 3.457301 2.202305 3.877724 2.737797 2.167186 1.092172 4.701199 5.309382 3.929269 2.868446 5.901381 6.156321 4.904160 4.098846 4.975604 0.000000 7.327378 2.744353 4.674237 2.181902 4.923057 3.480811 6.401275 2.793220 4.172709 1.094481 3.942777 7.396753 7.066280 2.170901 3.453827 8.753722 8.473467 9.230465 4.903008 0.000000 4.581207 6.264554 2.592982 3.463202 3.937880 2.163476 4.891918 4.602775 4.811815 3.941947 1.094015 5.166954 6.001973 3.460290 2.184704 6.398802 7.093471 7.262798 5.875779 5.036364 0.000000 5.136012 5.025652 3.767627 4.864752 2.675108 4.703157 2.170709 3.991866 2.801119 6.195550 5.952387 3.420234 1.095882 7.150158 7.046770 3.908448 2.172970 3.432276 2.531044 6.617607 6.183620 0.000000 7.897746 5.190892 5.328051 3.443953 6.125342 3.944311 7.589251 4.694603 5.898257 2.162202 3.438447 8.353527 8.461185 1.095255 2.189499 9.742608 9.834261 10.411649 6.845804 2.502218 4.361506 8.165583 0.000000 6.797281 6.546703 4.575558 3.939662 5.770164 3.450034 7.018886 5.367309 6.146937 3.440924 2.163394 7.482485 8.053326 2.189731 1.095261 8.794231 9.286460 9.615826 7.228926 4.350134 2.527318 8.006295 2.511583 0.000000 2.946542 8.535092 5.177401 7.428362 4.750683 6.519970 3.455612 7.065800 5.836522 8.797538 7.260313 2.172692 3.906410 9.317352 8.627071 1.093797 3.438987 2.180654 5.864008 9.546874 6.863499 5.002171 10.399280 9.295454 0.000000 5.872129 7.378772 5.680920 7.244841 4.679206 6.862923 3.461779 6.395958 5.089328 8.621251 7.993754 3.913434 2.174208 9.502723 9.224045 3.439872 1.094821 2.181151 4.643261 9.087812 7.981021 2.501191 10.550300 10.106941 4.348764 0.000000 5.055456 8.863460 6.211632 8.269442 5.446621 7.572093 3.952758 7.622329 6.258752 9.695406 8.515874 3.433421 3.436620 10.404428 9.873127 2.172428 2.183953 1.095101 5.979630 10.320140 8.248573 4.343832 11.496648 10.642620 2.505751 2.523622 0.000000 C15H9BrClN 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 0 309.5241999999998 AuxInfo=1/0/N:17,14,18,15,13,10,16,11,9,7,4,12,8,6,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:27BrClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3s4;s5;s2s4;s5s8;s4;s6;s1s7;s7;s10;s11s14;s12;s13;s16s17;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4572286 0.1919884 0.1525765 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= 8385 NPrTT= 42294 LenC2= 7493 LenP2D= 24653. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 6.22D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 199 199 200 200 200 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1104.01676118339 -1104.03837533894 -0.021614155553 -1104.16442818998 -0.126052851038 -1103.62189715635 0.542531033630 -1104.18950421807 -0.567607061719 -1104.24584350668 -0.056339288610 -1104.24916732367 -0.003323816989 -1104.24938093001 -0.000213606336 -1104.24946672726 -0.000085797258 -1104.24947139127 -0.000004664003 -1104.24947154803 -0.000000156763 -1104.24947158294 -0.000000034914 -1104.24947158535 -0.000000002403 -1104.24947158562 -0.000000000277 -1104.24947158566 -0.000000000035 -1104.24947158566 -0.000000000006 -1104.24947159 16 1.090821343492e+03 -5.021350025419e+03 1.607534176188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=236387479. IVT= 149971 IEndB= 149971 NGot= 939524096 MDV= 707635970 LenX= 707635970 LenY= 707592680 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523615 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=236245839. 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 1.10D-14 1.19D-09 XBig12= 6.98D+02 1.38D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.10D-14 1.19D-09 XBig12= 1.41D+02 2.12D+00. 81 vectors produced by pass 2 Test12= 1.10D-14 1.19D-09 XBig12= 8.37D-01 1.02D-01. 81 vectors produced by pass 3 Test12= 1.10D-14 1.19D-09 XBig12= 8.24D-04 2.05D-03. 70 vectors produced by pass 4 Test12= 1.10D-14 1.19D-09 XBig12= 2.41D-07 3.38D-05. 15 vectors produced by pass 5 Test12= 1.10D-14 1.19D-09 XBig12= 2.98D-11 3.98D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.19D-09 XBig12= 4.43D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 413 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.692 -34.568 215.585 -10.887 -3.366 105.124 534.031 -64.045 462.786 -29.475 -19.281 185.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1844.800S 2018-02-28T17:52:32.000+01:00 -100.71904 -14.00817 -9.98932 -9.96982 -9.96707 -9.95826 -9.94438 -9.94014 -9.93422 -9.92594 -9.92592 -9.92526 -9.92481 -9.92443 -9.92384 -9.92233 -9.91816 -9.19800 -7.02368 -7.01019 -7.00963 -0.88562 -0.81411 -0.80593 -0.78328 -0.74869 -0.73005 -0.71742 -0.68737 -0.68404 -0.67279 -0.60264 -0.59254 -0.56034 -0.55252 -0.53888 -0.49150 -0.48855 -0.47533 -0.44981 -0.43022 -0.42274 -0.41627 -0.40081 -0.40046 -0.38936 -0.38580 -0.38267 -0.38136 -0.35119 -0.33746 -0.32873 -0.32715 -0.32459 -0.32182 -0.31353 -0.28373 -0.27923 -0.26515 -0.25552 -0.25085 -0.23578 -0.22341 -0.21742 -0.21131 -0.10063 -0.07427 -0.05555 -0.04795 -0.04261 -0.02999 -0.02636 0.02479 0.04805 0.05421 0.05978 0.08311 0.09781 0.10403 0.11425 0.11886 0.12506 0.12623 0.13280 0.13894 0.15158 0.15684 0.16823 0.17868 0.19096 0.20174 0.20658 0.21983 0.22342 0.22626 0.23302 0.24969 0.25578 0.26240 0.27348 0.27667 0.28566 0.30018 0.30822 0.31546 0.32472 0.32625 0.33090 0.33707 0.34076 0.34561 0.34869 0.35119 0.35783 0.36486 0.36633 0.37204 0.38295 0.38429 0.38946 0.39351 0.39925 0.40233 0.40761 0.41123 0.42104 0.42747 0.43922 0.44598 0.45551 0.45952 0.46524 0.47347 0.48294 0.49066 0.51289 0.51697 0.53465 0.54834 0.55613 0.57749 0.59692 0.60256 0.60628 0.61310 0.61919 0.62825 0.64186 0.66880 0.68070 0.69305 0.69988 0.70556 0.72944 0.73474 0.75418 0.78584 0.80965 0.84552 0.85190 0.90514 0.91068 0.92042 0.92195 0.95994 0.97444 0.98574 0.98768 1.00707 1.04846 1.07736 1.09854 1.11632 1.13069 1.15158 1.16874 1.18782 1.20570 1.22618 1.26692 1.30102 1.35851 1.44958 1.45733 1.48425 5.86523 5.89809 5.91743 7.95906 8.83798 22.24122 22.38226 22.46857 22.51455 22.55192 22.55881 22.58647 22.60918 22.64909 22.65428 22.67186 22.67935 22.73374 22.76114 22.76848 31.55870 217.74584 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 Br Cl N C C C C C C C C C C C C C C C H H H H H H H H H 0.016868 -0.043160 0.003889 0.464256 0.013477 -0.110178 0.452183 -0.196690 -0.290368 -0.358106 -0.310787 -0.387460 -0.370880 -0.239394 -0.224116 -0.203349 -0.239812 -0.226478 0.277228 0.255312 0.269737 0.252915 0.234188 0.236444 0.251052 0.235097 0.238132 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 Br Cl N C C C C C C C C C C C C C C C 0.016868 -0.043160 0.003889 0.464256 0.013477 -0.110178 0.452183 -0.196690 -0.013140 -0.102795 -0.041050 -0.387460 -0.117965 -0.005206 0.012328 0.047702 -0.004716 0.011655 0.00000 8.48291667e-02 4.42271300e-01 3.58950529e-01 2.86692019e+02 -3.45684409e+01 2.15585118e+02 -1.08871748e+01 -3.36637666e+00 1.05124249e+02 -5.0138 -2.2011 -0.0029 -0.0025 -0.0023 5.8097 22.7441 45.0155 66.6959 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 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 22.7319 45.0038 66.6938 108.3063 133.5922 143.7303 178.4039 191.9641 228.4410 247.0677 290.9253 328.3532 358.3613 390.2886 420.8709 436.6378 474.8464 516.4918 535.7973 559.1967 567.6485 587.0313 635.4683 656.0720 686.6585 721.7912 736.4809 763.4844 778.0716 785.4122 806.3744 855.6077 866.9295 885.0245 885.2231 945.0176 952.9079 972.5290 988.0740 999.9848 1004.4140 1019.6365 1034.5133 1074.2489 1118.1459 1132.7216 1163.7271 1175.2043 1188.9453 1246.5926 1259.7958 1279.4289 1288.0932 1347.9518 1363.1707 1375.0112 1396.6165 1416.0912 1446.7842 1469.6906 1484.1476 1539.5834 1566.0992 1582.8846 1598.3710 1622.9195 3132.3559 3136.8864 3143.9869 3150.1125 3160.4871 3165.1014 3174.5423 3175.8948 3179.4864 10.5794 7.9612 5.5186 5.0150 5.1068 10.3579 5.7192 6.6670 7.0331 7.1561 6.2587 7.9004 8.9162 6.3011 3.4524 3.4760 4.3401 7.3106 3.7033 5.5911 5.7568 4.6094 6.6219 7.2089 4.2480 6.2248 3.1319 1.3899 1.3537 3.2140 6.8211 5.6680 1.4042 1.4506 1.6339 6.1541 1.3865 1.3578 1.3398 1.3323 6.7937 2.3222 2.9507 2.1712 1.8083 1.6285 1.1914 1.0603 1.5031 1.7325 1.4691 3.6726 2.7805 4.7392 6.8698 3.3910 3.1113 2.2344 2.6188 3.3417 3.5833 7.0936 6.1078 8.2789 6.8038 6.7243 1.0863 1.0859 1.0900 1.0896 1.0950 1.0958 1.1000 1.0998 1.0935 0.0032 0.0095 0.0145 0.0347 0.0537 0.1261 0.1072 0.1448 0.2162 0.2574 0.3121 0.5019 0.6746 0.5655 0.3603 0.3905 0.5766 1.1490 0.6264 1.0301 1.0929 0.9359 1.5755 1.8282 1.1801 1.9107 1.0009 0.4773 0.4828 1.1681 2.6132 2.4447 0.6218 0.6694 0.7544 3.2381 0.7418 0.7566 0.7707 0.7849 4.0382 1.4225 1.8606 1.4763 1.3321 1.2311 0.9506 0.8628 1.2519 1.5862 1.3738 3.5420 2.7181 5.0735 7.5213 3.7774 3.5756 2.6399 3.2296 4.2528 4.6503 9.9066 8.8263 12.2214 10.2414 10.4350 6.2796 6.2955 6.3480 6.3707 6.4440 6.4679 6.5314 6.5358 6.5131 0.1692 0.7967 0.7518 0.2052 0.7208 0.1613 1.2566 2.3650 1.4536 1.4911 0.2652 2.0044 4.6712 1.6879 4.0831 7.3814 3.6137 0.5709 1.2763 12.3911 3.1946 0.4826 8.7512 39.7275 1.6169 8.1918 10.8927 68.3827 93.1603 9.4706 33.2255 7.5406 5.0497 9.7085 2.5000 14.5347 1.2671 2.1303 0.2658 0.1019 43.5183 3.7594 12.5715 9.3989 1.3637 1.4998 7.3572 0.6249 7.1977 2.8494 3.7998 22.1155 2.0119 13.0663 9.1797 4.2063 73.3853 36.2756 16.4643 23.3069 61.7659 35.8281 21.6910 92.9680 8.2777 8.1166 3.0169 3.0342 8.7739 7.0165 14.0379 13.8589 20.6095 19.4815 0.1299 35 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.04 -0.11 0.16 0.07 0.14 0.23 -0.01 -0.01 -0.14 0.02 0.02 -0.02 0.01 0.03 -0.06 -0.01 -0.02 -0.13 0.01 0.03 -0.09 0.04 0.07 0.07 0.04 0.07 0.04 0.01 0.02 -0.02 -0.03 -0.07 -0.24 0.00 -0.01 -0.01 0.00 0.08 -0.20 -0.01 -0.04 -0.12 -0.04 -0.08 -0.24 0.00 0.02 -0.04 0.01 0.11 -0.23 0.00 0.08 -0.16 0.06 0.10 0.10 0.03 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