Gaussian 09 GINC-KIMIK2023 CBGUSER 000191881 EM64L-G09RevD.01 19-Oct-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 236.0017999999999 0 1 AuxInfo=1/0/N:9,10,7,13,11,6,8,12,1,5,4,3,2/E:(1,2)/CRV:5.2,8.3,10.1,12.1/rA:26BrOO1NN1CCCCCC2C3CHHHHHHHHHHHHH/rB:;;s2;;;s6;s4s7;s6;s6;s5s8;s3s4;s1s12;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8948.inp" -scrdir="/scratch/" chk=000191881.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 000191881 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 79 16 16 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 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 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 (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 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 13 4 26 12 8 12 11 7 9 10 14 8 15 16 11 17 18 19 20 21 22 23 13 24 25 1.9441 1.4101 1.0178 1.2119 1.5007 1.4411 1.1541 1.5444 1.5316 1.5335 1.1196 1.5381 1.1115 1.1087 1.471 1.1394 1.0943 1.0996 1.0965 1.0963 1.0954 1.0954 1.5042 1.1094 1.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 8 7 7 7 9 9 10 6 6 6 8 8 15 4 4 4 7 7 11 6 6 6 18 18 19 6 6 6 21 21 22 3 3 4 1 1 1 12 12 24 2 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 13 13 13 13 13 13 26 8 12 12 9 10 14 10 14 14 8 15 16 15 16 16 7 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 13 13 12 24 25 24 25 25 103.5018 111.4146 112.5528 117.6399 111.7302 109.2858 108.5502 110.8213 108.2062 108.1478 113.1792 109.3651 109.4847 109.3526 109.5052 105.68 114.4495 106.9454 106.0168 110.281 110.1529 108.7614 112.2455 111.34 111.1241 108.1617 107.1675 106.5315 111.0001 111.9545 111.6865 107.0981 107.2032 107.6467 118.4095 124.6419 116.606 108.217 108.6314 108.2125 110.8569 112.5815 108.2406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 5 5 11 11 8 8 26 26 -1 -2 180.4757 estimate D2E/DX2|estimate D2E/DX2 180.0355 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 26 26 2 2 2 12 12 12 2 2 8 8 9 9 9 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 9 9 9 14 14 14 6 6 6 15 15 15 16 16 16 3 3 3 4 4 4 2 2 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 4 4 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 8 12 7 11 17 7 11 17 3 13 3 13 8 15 16 8 15 16 8 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 11 17 4 11 17 4 11 17 1 24 25 1 24 25 96.6532 -128.7228 48.0753 -74.376 169.6942 -84.0246 153.5241 37.5943 -165.6658 20.7393 -34.0791 152.3261 58.55 -179.2695 -63.9141 -178.435 -56.2546 59.1008 -60.693 61.4875 176.8429 55.4426 -65.9805 175.436 -66.6951 171.8817 53.2983 174.8889 53.4658 -65.1177 177.274 -63.1033 57.6972 -59.172 60.4508 -178.7487 59.2795 178.9022 -60.2973 77.0981 -162.2816 -42.2244 -45.0893 75.531 -164.4118 -160.4491 -39.8288 80.2284 110.8081 -8.2249 -129.6391 -76.0417 164.9253 43.5111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 5356 NPrTT= 26632 LenC2= 5126 LenP2D= 17624. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 2.43D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00303 0.00325 0.00353 0.00612 0.00620 0.00801 0.01165 0.01465 0.03382 0.03577 0.03708 0.04640 0.04810 0.04991 0.05096 0.05377 0.05437 0.05537 0.05588 0.05665 0.06657 0.06935 0.07645 0.07698 0.08496 0.10317 0.12401 0.15232 0.15790 0.15939 0.15992 0.16000 0.16001 0.16026 0.16061 0.16309 0.16588 0.16768 0.17494 0.19009 0.20615 0.22975 0.23412 0.23822 0.25202 0.26541 0.27825 0.28555 0.29007 0.29204 0.29263 0.29885 0.31575 0.31976 0.32389 0.32669 0.32720 0.32766 0.33323 0.33968 0.34018 0.34111 0.34156 0.34204 0.34342 0.35804 0.36121 0.44170 0.47255 0.87888 1.20996 RFO step: Lambda=-1.43416462D-07. 1 2 3 0.00159687 0.00000125 0.00000000 0.00000083 0.00000024 0.00000024 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 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 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 3.83284 2.73829 1.89035 2.39484 2.80509 2.63924 2.25441 2.93177 2.92509 2.92460 2.09592 2.94408 2.08983 2.09427 2.80091 2.09187 2.09313 2.08758 2.08843 2.08809 2.09254 2.08980 2.86798 2.07389 2.07372 1.83254 2.01722 2.07335 2.14161 1.96045 1.89982 1.89301 1.93528 1.89159 1.88162 1.99379 1.92069 1.90869 1.88764 1.87538 1.87350 1.97627 1.89307 1.82521 1.93654 1.92448 1.90408 1.93459 1.95856 1.92432 1.89838 1.87921 1.86579 1.93159 1.93594 1.94607 1.88002 1.88300 1.88482 2.10172 2.14531 2.03573 1.91942 1.83812 1.83553 1.90475 1.98894 1.96961 3.12264 3.16454 1.41053 -2.05929 1.01359 -1.14396 3.10925 -1.78562 2.34001 0.31004 -2.99147 0.18085 -0.20271 2.96961 1.10546 -3.05070 -0.99677 -3.02768 -0.90065 1.15328 -0.98485 1.14217 -3.08708 0.97648 -1.14987 3.05561 -1.15355 3.00329 0.92558 3.06761 0.94126 -1.13645 3.10646 -1.09103 1.01034 -1.01169 1.07402 -3.10780 1.05639 -3.14109 -1.03973 1.14476 -3.00492 -0.89331 -1.00031 1.13320 -3.03838 -3.01774 -0.88423 1.22738 1.64750 -0.36071 -2.57995 -1.52566 2.74932 0.53007 -0.00001 -0.00014 0.00000 -0.00006 0.00000 -0.00004 0.00005 -0.00004 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00005 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00007 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 -0.00009 0.00006 -0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00005 -0.00001 0.00001 -0.00006 0.00009 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00005 0.00001 0.00000 0.00009 0.00005 0.00010 0.00002 -0.00013 0.00007 0.00004 0.00001 -0.00002 0.00004 -0.00008 0.00007 -0.00002 0.00015 -0.00014 0.00002 0.00005 -0.00003 0.00008 -0.00003 -0.00007 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00001 0.00006 -0.00004 -0.00009 -0.00003 -0.00031 0.00019 0.00056 0.00059 0.00055 0.00002 0.00005 0.00001 -0.00072 -0.00075 -0.00017 -0.00020 -0.00087 -0.00067 -0.00062 -0.00089 -0.00070 -0.00064 -0.00079 -0.00059 -0.00054 0.00026 0.00032 0.00029 0.00025 0.00031 0.00028 0.00021 0.00027 0.00024 0.00025 0.00024 0.00026 0.00014 0.00013 0.00016 0.00015 0.00014 0.00016 -0.00008 -0.00011 -0.00016 -0.00023 -0.00026 -0.00031 -0.00026 -0.00028 -0.00034 -0.00029 -0.00024 -0.00024 -0.00026 -0.00021 -0.00022 -0.00009 -0.00030 0.00002 -0.00014 0.00015 -0.00010 0.00003 -0.00007 -0.00002 0.00006 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00016 -0.00005 0.00002 0.00022 0.00005 0.00005 -0.00020 0.00000 -0.00002 -0.00009 0.00011 -0.00007 0.00007 -0.00006 -0.00002 -0.00006 -0.00014 0.00026 0.00003 -0.00014 -0.00001 -0.00006 0.00006 0.00014 0.00000 -0.00002 -0.00019 0.00000 0.00012 -0.00001 0.00011 0.00009 -0.00003 0.00003 -0.00002 -0.00002 -0.00006 0.00009 0.00019 -0.00028 0.00041 0.00008 0.00017 -0.00011 -0.00043 -0.00004 -0.00006 0.00008 0.00018 -0.00020 -0.00133 -0.00131 -0.00127 -0.00099 -0.00097 -0.00093 0.00028 0.00020 -0.00008 -0.00016 -0.00152 -0.00175 -0.00176 -0.00139 -0.00163 -0.00164 -0.00136 -0.00160 -0.00161 -0.00075 -0.00077 -0.00078 -0.00081 -0.00082 -0.00083 -0.00091 -0.00093 -0.00094 -0.00046 -0.00044 -0.00052 -0.00040 -0.00038 -0.00045 -0.00038 -0.00036 -0.00044 0.00073 0.00066 0.00080 0.00090 0.00084 0.00097 0.00080 0.00073 0.00087 0.00032 0.00007 0.00055 0.00040 0.00015 0.00062 -0.00008 -0.00035 0.00001 -0.00013 0.00009 -0.00001 0.00005 -0.00006 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00011 -0.00003 0.00002 0.00031 0.00009 0.00014 -0.00018 -0.00013 0.00005 -0.00006 0.00012 -0.00009 0.00011 -0.00015 0.00005 -0.00008 0.00002 0.00012 0.00005 -0.00009 -0.00004 0.00002 0.00003 0.00007 0.00001 -0.00003 -0.00021 0.00001 0.00009 0.00001 0.00013 0.00007 -0.00001 0.00003 -0.00002 -0.00002 -0.00005 0.00010 0.00020 -0.00029 0.00042 0.00003 0.00017 -0.00010 -0.00038 -0.00008 -0.00015 0.00005 -0.00014 -0.00001 -0.00077 -0.00072 -0.00072 -0.00097 -0.00092 -0.00092 -0.00044 -0.00055 -0.00025 -0.00036 -0.00238 -0.00243 -0.00238 -0.00228 -0.00233 -0.00228 -0.00215 -0.00220 -0.00215 -0.00049 -0.00045 -0.00048 -0.00056 -0.00052 -0.00055 -0.00070 -0.00066 -0.00069 -0.00021 -0.00020 -0.00025 -0.00025 -0.00025 -0.00030 -0.00023 -0.00023 -0.00028 0.00065 0.00056 0.00064 0.00067 0.00058 0.00066 0.00054 0.00045 0.00053 0.00003 -0.00017 0.00030 0.00014 -0.00007 0.00041 3.83276 2.73794 1.89036 2.39471 2.80519 2.63923 2.25446 2.93171 2.92506 2.92464 2.09592 2.94406 2.08984 2.09426 2.80089 2.09190 2.09312 2.08756 2.08843 2.08807 2.09253 2.08979 2.86787 2.07385 2.07374 1.83284 2.01732 2.07349 2.14142 1.96032 1.89987 1.89295 1.93540 1.89150 1.88173 1.99364 1.92074 1.90861 1.88765 1.87550 1.87355 1.97619 1.89303 1.82523 1.93658 1.92455 1.90409 1.93456 1.95836 1.92433 1.89847 1.87923 1.86592 1.93166 1.93593 1.94610 1.87999 1.88298 1.88477 2.10182 2.14550 2.03544 1.91984 1.83815 1.83570 1.90465 1.98857 1.96953 3.12249 3.16460 1.41040 -2.05930 1.01283 -1.14469 3.10853 -1.78658 2.33909 0.30912 -2.99191 0.18030 -0.20296 2.96926 1.10307 -3.05313 -0.99915 -3.02996 -0.90298 1.15100 -0.98700 1.13998 -3.08923 0.97598 -1.15032 3.05512 -1.15410 3.00278 0.92503 3.06691 0.94060 -1.13714 3.10625 -1.09123 1.01009 -1.01194 1.07377 -3.10810 1.05616 -3.14132 -1.04000 1.14541 -3.00436 -0.89267 -0.99964 1.13378 -3.03772 -3.01720 -0.88378 1.22791 1.64754 -0.36088 -2.57965 -1.52552 2.74925 0.53048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000024 0.006364 0.001597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.323184e-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 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 13 4 26 12 8 12 11 7 9 10 14 8 15 16 11 17 18 19 20 21 22 23 13 24 25 2.0283 1.449 1.0003 1.2673 1.4844 1.3966 1.193 1.5514 1.5479 1.5476 1.1091 1.5579 1.1059 1.1082 1.4822 1.107 1.1076 1.1047 1.1052 1.105 1.1073 1.1059 1.5177 1.0975 1.0974 -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 = 0.0001|-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 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 4 2 2 8 7 7 7 9 9 10 6 6 6 8 8 15 4 4 4 7 7 11 6 6 6 18 18 19 6 6 6 21 21 22 3 3 4 1 1 1 12 12 24 2 4 4 4 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 5 11 8 26 -1 178.9142 -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 26 26 2 2 2 12 12 12 2 2 8 8 9 9 9 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 9 9 9 14 14 14 6 6 6 15 15 15 16 16 16 3 3 3 4 4 2 2 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 4 4 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 8 12 7 11 17 7 11 17 3 13 3 13 8 15 16 8 15 16 8 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 11 17 4 11 17 4 11 17 1 24 25 1 24 80.8176 -117.9884 58.0747 -65.5443 178.1468 -102.3083 134.0727 17.7638 -171.3986 10.3619 -11.6143 170.1463 63.3381 -174.7925 -57.1106 -173.4731 -51.6037 66.0781 -56.4277 65.4417 -176.8765 55.948 -65.8826 175.0733 -66.0933 172.0761 53.032 175.7611 53.9305 -65.1136 177.987 -62.5111 57.8883 -57.9653 61.5365 -178.064 60.5267 -179.9715 -59.572 65.5898 -172.169 -51.1827 -57.3137 64.9275 -174.0862 -172.9038 -50.6626 70.3237 94.3949 -20.6671 -147.8205 -87.4137 157.5243 -DE/DX = 0.0|-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 0 236.0017999999999 AuxInfo=1/0/N:9,10,7,13,11,6,8,12,1,5,4,3,2/E:(1,2)/CRV:5.2,8.3,10.1,12.1/rA:26BrOO1NN1CCCCCC2C3CHHHHHHHHHHHHH/rB:;;s2;;;s6;s4s7;s6;s6;s5s8;s3s4;s1s12;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.987806 0.000000 3.682007 3.473928 0.000000 3.394980 1.410134 2.281963 0.000000 6.542819 3.745720 5.088469 3.386007 0.000000 3.985015 3.724311 3.439519 3.266974 4.905309 0.000000 4.283829 2.874328 3.662950 2.555151 3.471174 1.544422 0.000000 4.387526 2.405395 2.814520 1.500713 2.625033 2.573165 1.538141 0.000000 5.065167 4.796135 3.393050 3.940002 5.280566 1.531594 2.546085 3.050546 0.000000 4.620829 4.724246 4.900712 4.599173 5.918850 1.533503 2.510244 3.904144 2.523316 0.000000 5.542757 2.946689 4.035989 2.388037 1.154078 3.834767 2.469449 1.470978 4.247443 4.964506 0.000000 2.805470 2.371547 1.211860 1.441149 4.723602 3.389676 3.330379 2.517083 3.850287 4.764959 3.684512 0.000000 1.944095 2.698398 2.409109 2.506269 5.859835 4.346071 4.403373 3.826907 5.028305 5.480997 4.894183 1.504239 0.000000 2.972669 3.359063 2.879387 2.963116 5.353710 1.119574 2.176891 2.817235 2.161184 2.162077 4.225229 2.710126 3.418709 0.000000 3.914965 2.439513 4.226916 2.707763 3.716780 2.181549 1.111519 2.175882 3.501159 2.713348 2.849437 3.593431 4.353141 2.512511 0.000000 5.365362 3.781805 4.558433 3.470945 3.335118 2.180995 1.108698 2.175749 2.822353 2.737449 2.574670 4.349783 5.492173 3.096643 1.769407 0.000000 4.880175 3.343736 2.376773 2.119903 3.177787 2.712038 2.207202 1.139408 2.577906 4.171158 2.130764 2.604267 4.087739 2.982258 3.112958 2.674123 0.000000 6.023537 5.382728 4.241929 4.536761 5.141222 2.193679 2.788240 3.356748 1.094286 2.852455 4.254238 4.695008 5.966585 3.093991 3.807926 2.619316 2.867606 0.000000 5.024777 4.615220 2.572014 3.511014 5.030418 2.186437 2.859839 2.771166 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5.324974 6.342924 4.707675 6.439279 4.895409 5.691421 6.263104 7.069383 6.161713 0.000000 2.520824 2.613143 3.193815 2.725207 5.815063 5.153785 4.928939 4.204844 5.915582 6.275191 4.998544 2.184333 1.108266 4.314970 4.738807 5.979757 4.609625 6.779781 5.437535 6.436678 6.701747 7.156900 6.126541 1.796889 0.000000 3.848251 1.017777 4.101166 1.922113 3.409459 4.596349 3.536594 2.841259 5.585820 5.599162 2.887155 3.039880 3.331800 4.331223 3.099384 4.279595 3.789563 6.069838 5.332344 6.465369 6.435173 6.148274 5.332366 4.396235 2.937476 0.000000 0.7223989 0.4188120 0.3424432 -9.99596 -9.97553 -9.95489 -9.91513 -9.91024 -9.88344 -9.88042 -1.05019 -1.00875 -0.86841 -0.82371 -0.79071 -0.74988 -0.70967 -0.66305 -0.62258 -0.61383 -0.55452 -0.53054 -0.50372 -0.48093 -0.47823 -0.44240 -0.42095 -0.41633 -0.40910 -0.40276 -0.38507 -0.37509 -0.35820 -0.35297 -0.34446 -0.33642 -0.32409 -0.31725 -0.31242 -0.30475 -0.29359 -0.29177 -0.28698 -0.26779 -0.25305 -0.24293 -0.23546 -0.09191 -0.03370 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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 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 -18.83793 -18.77909 -14.09996 -14.02360 -10.03868 -9.99596 -9.97553 -9.95489 -9.91513 -9.91024 -9.88344 -9.88042 -1.05019 -1.00875 -0.86841 -0.82371 -0.79071 -0.74988 -0.70967 -0.66305 -0.62258 -0.61383 -0.55452 -0.53054 -0.50372 -0.48093 -0.47823 -0.44240 -0.42095 -0.41633 -0.40910 -0.40276 -0.38507 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.21389 0.77047 1.33109 1.18554 1.13966 0.50985 0.36879 0.34337 0.02385 0.02654 0.02492 1.13251 0.85918 0.96228 0.95392 1.38542 1.09074 0.91093 0.52557 0.33287 0.23923 1.13245 0.85921 0.97247 0.84824 1.24722 1.09209 1.06964 0.41334 0.35619 0.20604 1.15957 0.83057 0.85885 0.74850 0.96936 1.17276 0.80663 0.14593 0.37845 0.03268 1.16036 0.82965 0.94764 0.73220 0.87133 1.04164 0.83303 0.19419 0.15707 0.20210 1.17431 0.81415 0.72404 0.54140 0.90814 0.84592 0.86419 0.10145 0.01929 -0.00571 1.17429 0.81416 0.72520 0.64504 0.89445 0.85418 0.91659 0.16286 0.05563 0.18391 1.17433 0.81398 0.73435 0.61941 0.77656 0.87025 0.96363 -0.02693 0.03185 0.12271 1.17421 0.81430 0.72437 0.69714 0.92442 0.92711 0.87477 0.22216 0.24513 0.13405 1.17422 0.81427 0.72510 0.70090 0.90541 0.90418 0.91159 0.19335 0.19613 0.20942 1.17458 0.81359 0.78162 0.31511 0.82752 0.92823 0.79324 0.21085 0.15188 0.23003 1.17454 0.81403 0.80023 0.21035 0.86502 0.75947 0.87288 0.05921 0.10933 0.04144 1.17432 0.81411 0.71848 0.88461 0.90922 0.89080 0.84709 0.17798 0.22902 0.16474 0.51247 0.26978 0.50682 0.24241 0.50875 0.27100 0.48656 0.22708 0.51480 0.27339 0.51426 0.24345 0.51358 0.26205 0.51424 0.26303 0.51427 0.27418 0.51531 0.26129 0.50048 0.18711 0.50190 0.19685 0.46839 0.14714 1.3298 0.9864 1.2177 2.0553 -84.1924 -96.5823 -91.7429 -13.0760 1.9932 -3.7338 6.6468 -5.7431 -0.9037 -13.0760 1.9932 -3.7338 4.0824 -11.3077 -56.6183 24.9811 -9.8684 -22.2862 -21.7749 -28.2401 -8.7158 -5.6766 -1661.2179 -1647.8534 -782.6164 -129.8947 -212.6257 -210.9781 -120.2089 -201.1017 -78.6276 -620.7335 -452.3786 -350.5968 -47.2660 -61.4426 -34.3790 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 0 236.0017999999999 AuxInfo=1/0/N:9,10,7,13,11,6,8,12,1,5,4,3,2/E:(1,2)/CRV:5.2,8.3,10.1,12.1/rA:26BrOO1NN1CCCCCC2C3CHHHHHHHHHHHHH/rB:;;s2;;;s6;s4s7;s6;s6;s5s8;s3s4;s1s12;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.528054 0.000000 3.671735 3.610846 0.000000 3.608929 1.449042 2.312771 0.000000 6.993393 3.744551 5.054429 3.441660 0.000000 4.472383 3.757205 3.685709 3.161820 5.011705 0.000000 5.000724 3.033481 3.828992 2.540673 3.535512 1.551428 0.000000 4.804013 2.482028 2.854425 1.484391 2.674880 2.611212 1.557938 0.000000 5.206621 4.858884 3.525958 3.875248 5.549017 1.547890 2.574361 3.156793 0.000000 5.289043 4.753020 5.191682 4.500874 6.009108 1.547632 2.520659 3.941980 2.549314 0.000000 5.973987 2.969336 3.995965 2.407063 1.192984 3.901528 2.505141 1.482178 4.440119 5.024170 0.000000 2.918929 2.449455 1.267292 1.396623 4.637804 3.584900 3.505801 2.528688 3.951419 5.007245 3.604404 0.000000 2.028250 2.786497 2.449430 2.480844 5.739723 4.642476 4.692391 3.876686 5.174504 5.876746 4.817026 1.517667 0.000000 3.378132 3.294513 3.229144 2.802334 5.370315 1.109115 2.174131 2.816846 2.169971 2.162234 4.218103 2.956082 3.763488 0.000000 4.966378 2.676215 4.505553 2.758068 3.627414 2.192305 1.105888 2.173420 3.526359 2.691108 2.775763 3.893898 4.825863 2.546353 0.000000 6.093257 3.993435 4.586502 3.459785 3.474583 2.185188 1.108241 2.165863 2.793125 2.801313 2.652675 4.438940 5.721156 3.090263 1.783783 0.000000 5.090923 3.370550 2.342685 2.062984 3.223365 2.808032 2.201637 1.106968 2.766893 4.270139 2.120318 2.543461 4.048718 3.065223 3.094976 2.574206 0.000000 6.264858 5.503856 4.322526 4.521120 5.494539 2.200667 2.806272 3.485833 1.107635 2.857918 4.510354 4.787529 6.114210 3.099113 3.799771 2.568149 3.054823 0.000000 4.985913 4.692216 2.627751 3.480039 5.324432 2.215730 2.904094 2.900899 1.104698 3.521742 4.200149 3.312357 4.617506 2.499387 3.920826 3.234281 2.205215 1.798502 0.000000 5.311849 5.616029 4.061059 4.699146 6.640627 2.191297 3.528321 4.179744 1.105151 2.742962 5.516723 4.556238 5.595647 2.542389 4.358351 3.784107 3.782944 1.786442 1.775279 0.000000 5.332151 5.488808 5.525786 5.191774 7.023530 2.196247 3.493853 4.784584 2.787772 1.104968 5.987174 5.450260 6.193600 2.508778 3.718541 3.814596 4.972652 3.214822 3.775005 2.522029 0.000000 6.345893 5.448594 5.843714 5.131477 6.038592 2.201184 2.792542 4.284552 2.821269 1.107324 5.166026 5.758160 6.771955 3.094831 3.041894 2.617597 4.553390 2.682897 3.867425 3.092975 1.786565 0.000000 5.187889 4.480690 5.654793 4.576506 6.047706 2.207430 2.762543 4.197956 3.521112 1.105874 5.144767 5.225249 5.911245 2.515414 2.466696 3.167329 4.766944 3.872174 4.386349 3.767769 1.787338 1.790428 0.000000 2.548367 3.843815 2.593719 3.360570 6.492600 5.405603 5.568554 4.658702 5.692371 6.688782 5.590493 2.144665 1.097454 4.530918 5.820313 6.552021 4.614968 6.646909 4.995788 6.016184 6.906054 7.579119 6.824646 0.000000 2.546120 2.487151 3.313025 2.666315 5.578088 5.224281 5.015713 4.149117 5.946837 6.384118 4.815421 2.204558 1.097363 4.393598 4.949623 6.040158 4.528325 6.823835 5.451271 6.461153 6.809792 7.258586 6.258023 1.828643 0.000000 4.376074 1.000329 4.149025 1.962280 3.257525 4.544216 3.563965 2.798242 5.583504 5.538688 2.769532 3.034619 3.353397 4.211469 3.169215 4.364410 3.704558 6.116595 5.357766 6.426448 6.354462 6.123184 5.242823 4.323075 2.822021 0.000000 0.7063751 0.3674474 0.2971652 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= 155 155 155 155 156 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5356 NPrTT= 26632 LenC2= 5105 LenP2D= 17466. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 2.44D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 154 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -584.836725858553 -584.682739736799 0.153986121754 -585.042543630328 -0.359803893529 -585.076400053105 -0.033856422777 -585.151117286662 -0.074717233557 -585.155117328314 -0.004000041652 -585.155503530747 -0.000386202433 -585.155566699987 -0.000063169240 -585.155580152075 -0.000013452088 -585.155580703904 -0.000000551829 -585.155580734803 -0.000000030899 -585.155580736831 -0.000000002028 -585.155580736924 -0.000000000093 -585.155580736926 -0.000000000001 -585.155580737 14 5.740794952067e+02 -2.980176341843e+03 1.010985656759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989916. IVT= 94433 IEndB= 94433 NGot= 939524096 MDV= 862506258 LenX= 862506258 LenY= 862481168 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.23168436e-01 3.88094980e-01 4.79075669e-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 35 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000390733 0.020737900 0.019577147 0.002062501 -0.034326641 0.033417684 -0.002087793 0.028573586 -0.067862469 0.003721895 0.025248163 -0.020429783 -0.038412038 -0.078821578 0.008110471 0.005003684 0.000914509 0.002020645 -0.001655947 0.007019237 0.009189219 0.000609401 -0.006434650 -0.021553209 0.005178406 0.000515762 -0.004867703 0.002449960 0.003080015 0.002007856 0.036145827 0.072587699 -0.010527370 -0.005436444 -0.038327825 0.044390941 0.019736146 -0.015861088 -0.007353004 -0.007165054 -0.000591624 -0.000752702 0.000957864 -0.001590609 -0.003646267 0.001160105 -0.000518195 -0.003165245 0.000450395 -0.006091396 0.019101414 -0.008557117 -0.002421018 -0.000558349 0.002098901 -0.000049785 -0.003335869 0.001392181 0.005625089 -0.000671215 0.001819283 0.005535513 -0.001817566 -0.007142827 -0.002491737 -0.002233392 0.001171009 -0.001483508 0.007059321 -0.008438042 -0.000412556 0.001159319 -0.004634036 0.003674600 -0.000115228 -0.000818994 0.015910133 0.002855356 0.078821578 0.019640897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -585.176357324019 -585.176385339691 -0.000028015673 -585.176384758050 0.000000581642 -585.176385529028 -0.000000770978 -585.176385664368 -0.000000135340 -585.176385681838 -0.000000017470 -585.176385682849 -0.000000001012 -585.176385682869 -0.000000000020 -585.176385682873 -0.000000000003 -585.176385682882 -0.000000000010 -585.176385683 10 5.734841184907e+02 -2.945211776083e+03 9.937583618205e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989916. IVT= 94433 IEndB= 94433 NGot= 939524096 MDV= 862506258 LenX= 862506258 LenY= 862481168 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= 12403 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 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 -18.850628 -18.772121 -14.112835 -14.040389 -10.041610 -10.006356 -9.977079 -9.971062 -9.923148 -9.914746 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-0.12207 0.12746 -0.06619 -0.11413 0.13466 0.16820 0.09838 -0.00371 0.04741 -0.03465 0.01877 0.30181 0.05528 -0.34544 0.05258 0.00425 0.04736 0.07999 0.06586 0.01730 0.09867 -0.13134 -0.06314 -0.03956 0.11288 0.04924 -0.02296 -0.02014 0.03288 -0.00495 -0.00449 -0.10242 0.10100 0.16683 0.20534 -0.07533 0.20065 0.12069 0.29164 -0.41468 -0.38873 -0.22973 0.22815 -1.25462 -0.78796 -0.73393 -1.15897 0.22309 0.36040 0.17251 -0.30277 -0.12489 0.04560 -0.14922 -0.06917 -0.04972 0.21121 -0.11682 -0.13040 0.00896 0.10984 -0.15790 -0.16101 -0.02764 0.05397 -0.18647 0.29692 -0.10035 0.14403 0.10027 -0.01417 -0.14570 -0.00814 -0.00293 -0.00688 -0.00168 -0.00060 0.00033 -0.00417 0.00586 -0.01222 0.02681 -0.04164 -0.00661 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.21566 0.76994 1.36883 1.01671 1.25529 0.56536 0.25725 0.45439 0.02589 0.02516 0.02629 1.13255 0.85917 0.96578 0.95135 1.38836 1.08766 0.89388 0.52732 0.30588 0.26234 1.13254 0.85915 0.97500 0.87123 1.28008 1.06059 1.02845 0.43879 0.37598 0.22585 1.15941 0.83084 0.84299 0.70325 0.98291 1.19942 0.80524 0.12461 0.41290 0.06078 1.16046 0.82959 0.95590 0.75658 0.84090 1.03400 0.82611 0.21011 0.16093 0.21588 1.17433 0.81416 0.72402 0.55263 0.90867 0.83567 0.86472 0.10184 0.02229 0.00567 1.17433 0.81415 0.72784 0.64333 0.87600 0.85291 0.92233 0.13635 0.06050 0.18287 1.17432 0.81401 0.73548 0.60964 0.79043 0.85717 0.96808 -0.02277 0.01922 0.12584 1.17425 0.81433 0.72318 0.70517 0.92198 0.92117 0.86549 0.22651 0.23827 0.13621 1.17426 0.81430 0.72412 0.70755 0.89477 0.90163 0.90518 0.18499 0.20079 0.20928 1.17465 0.81368 0.78535 0.35177 0.80211 0.92438 0.78051 0.21810 0.13185 0.23631 1.17456 0.81416 0.79775 0.20319 0.86614 0.75892 0.85756 0.03816 0.13591 0.02953 1.17440 0.81412 0.72421 0.87218 0.91642 0.78677 0.90916 0.18451 0.17220 0.21173 0.51555 0.25510 0.51045 0.25657 0.50929 0.27500 0.49654 0.20179 0.50988 0.28816 0.51073 0.23849 0.51021 0.26925 0.51053 0.26876 0.50986 0.28410 0.51118 0.26997 0.50426 0.18443 0.50570 0.20030 0.47718 0.14142 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 Br O O N N C C C C C C C C H H H H H H H H H H H H H 0.019235 -0.374290 -0.247650 -0.122341 0.009537 -0.004021 -0.390626 -0.071427 -0.726557 -0.716877 -0.218695 0.324125 -0.765711 0.229353 0.232985 0.215708 0.301675 0.201957 0.250778 0.220536 0.220713 0.206038 0.218851 0.311305 0.293998 0.381402 0.00000 5.13165404e-02 6.59706011e-02 5.39004128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1304 0.1677 1.3700 1.3864 -86.1029 -96.6273 -92.3359 -13.8123 2.7941 -3.3107 5.5858 -4.9386 -0.6472 -13.8123 2.7941 -3.3107 -43.9595 -16.7411 -39.4014 10.0599 -26.6191 -18.9981 -32.3724 -34.1029 -4.4071 -5.6828 -2073.2287 -1774.7779 -675.0764 -190.7704 -192.7556 -235.2631 -79.7003 -169.5535 -70.5281 -694.4143 -489.4958 -351.3439 -34.6330 -41.6080 -45.0785 0 -585.1763857 4.819E-9 3.721E-5 4.1529132,-3.6717392,-0.4811741,-10.2690815,2.0773428,-2.4614346 C01 [X(C8H13Br1N2O2)] 0.0513165 0.0659706 0.5390041 @ 0.000018271 -0.000002599 -0.000005153 0.000004140 0.000003100 -0.000155919 0.000008044 -0.000021699 0.000052664 0.000060823 0.000007925 0.000198581 -0.000016790 -0.000048509 0.000014740 0.000003381 -0.000007670 -0.000004164 -0.000005213 -0.000003925 0.000006880 -0.000019213 0.000014551 -0.000045079 0.000011235 -0.000019445 -0.000022851 -0.000003878 0.000014275 0.000004961 0.000032147 0.000062466 -0.000003046 -0.000014070 -0.000021139 -0.000115394 -0.000054352 0.000060810 0.000023597 0.000002489 -0.000007618 -0.000010007 0.000010224 0.000000445 0.000012670 0.000007617 0.000007478 0.000009231 0.000000992 0.000007821 -0.000009934 -0.000003904 -0.000004937 0.000007697 0.000002317 -0.000025641 0.000024681 -0.000013216 0.000003555 0.000007339 -0.000005536 -0.000002418 0.000000881 -0.000002715 0.000000949 0.000002665 -0.000002024 0.000004045 -0.000001389 -0.000013120 -0.000005290 -0.000003156 -0.000011215 -0.000020392 -0.000010254 0.000003564 0.000003863 0.000019760 236.0017999999999 AuxInfo=1/0/N:9,10,7,13,11,6,8,12,1,5,4,3,2/E:(1,2)/CRV:5.2,8.3,10.1,12.1/rA:26BrOO1NN1CCCCCC2C3CHHHHHHHHHHHHH/rB:;;s2;;;s6;s4s7;s6;s6;s5s8;s3s4;s1s12;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000191881 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.0017999999999 0 1 AuxInfo=1/0/N:9,10,7,13,11,6,8,12,1,5,4,3,2/E:(1,2)/CRV:5.2,8.3,10.1,12.1/rA:26BrOO1NN1CCCCCC2C3CHHHHHHHHHHHHH/rB:;;s2;;;s6;s4s7;s6;s6;s5s8;s3s4;s1s12;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9592.inp" -scrdir="/scratch/" chk=000191881-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 000191881 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 79 16 16 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 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 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 (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| 0.000186 0.000060 0.120061 0.033030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.242989e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.7929240780 157 359 157 49 49 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 26 26 26 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 0 236.0017999999999 AuxInfo=1/0/N:9,10,7,13,11,6,8,12,1,5,4,3,2/E:(1,2)/CRV:5.2,8.3,10.1,12.1/rA:26BrOO1NN1CCCCCC2C3CHHHHHHHHHHHHH/rB:;;s2;;;s6;s4s7;s6;s6;s5s8;s3s4;s1s12;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.528054 0.000000 3.671735 3.610846 0.000000 3.608929 1.449041 2.312771 0.000000 6.993393 3.744551 5.054429 3.441660 0.000000 4.472383 3.757205 3.685709 3.161819 5.011704 0.000000 5.000724 3.033482 3.828992 2.540673 3.535511 1.551428 0.000000 4.804013 2.482027 2.854426 1.484392 2.674879 2.611212 1.557938 0.000000 5.206621 4.858884 3.525957 3.875247 5.549016 1.547890 2.574361 3.156793 0.000000 5.289042 4.753019 5.191681 4.500873 6.009107 1.547632 2.520659 3.941979 2.549314 0.000000 5.973987 2.969336 3.995964 2.407063 1.192985 3.901527 2.505140 1.482177 4.440118 5.024169 0.000000 2.918929 2.449455 1.267293 1.396623 4.637804 3.584900 3.505802 2.528689 3.951419 5.007244 3.604404 0.000000 2.028250 2.786497 2.449431 2.480844 5.739723 4.642476 4.692392 3.876686 5.174504 5.876745 4.817026 1.517667 0.000000 3.378132 3.294512 3.229144 2.802334 5.370314 1.109115 2.174131 2.816846 2.169971 2.162234 4.218102 2.956082 3.763488 0.000000 4.966378 2.676215 4.505554 2.758068 3.627413 2.192305 1.105888 2.173420 3.526359 2.691108 2.775763 3.893899 4.825864 2.546353 0.000000 6.093257 3.993435 4.586503 3.459785 3.474583 2.185188 1.108240 2.165863 2.793126 2.801312 2.652675 4.438940 5.721156 3.090263 1.783783 0.000000 5.090923 3.370550 2.342684 2.062984 3.223365 2.808032 2.201637 1.106969 2.766893 4.270138 2.120317 2.543461 4.048718 3.065223 3.094977 2.574206 0.000000 6.264858 5.503855 4.322526 4.521120 5.494539 2.200667 2.806272 3.485833 1.107635 2.857917 4.510353 4.787529 6.114211 3.099113 3.799771 2.568150 3.054823 0.000000 4.985913 4.692216 2.627751 3.480039 5.324432 2.215730 2.904094 2.900900 1.104697 3.521741 4.200148 3.312358 4.617506 2.499387 3.920826 3.234282 2.205216 1.798502 0.000000 5.311849 5.616029 4.061059 4.699146 6.640627 2.191297 3.528321 4.179744 1.105151 2.742961 5.516722 4.556238 5.595647 2.542389 4.358351 3.784107 3.782944 1.786441 1.775278 0.000000 5.332152 5.488808 5.525786 5.191774 7.023530 2.196247 3.493853 4.784584 2.787772 1.104968 5.987174 5.450260 6.193600 2.508779 3.718541 3.814596 4.972652 3.214822 3.775005 2.522029 0.000000 6.345893 5.448593 5.843714 5.131477 6.038591 2.201184 2.792542 4.284551 2.821269 1.107324 5.166025 5.758159 6.771955 3.094831 3.041893 2.617596 4.553390 2.682897 3.867425 3.092975 1.786565 0.000000 5.187890 4.480690 5.654793 4.576506 6.047706 2.207430 2.762543 4.197957 3.521112 1.105874 5.144767 5.225249 5.911245 2.515414 2.466696 3.167328 4.766944 3.872174 4.386349 3.767769 1.787338 1.790427 0.000000 2.548367 3.843816 2.593719 3.360570 6.492601 5.405603 5.568554 4.658702 5.692371 6.688782 5.590493 2.144665 1.097454 4.530918 5.820314 6.552021 4.614968 6.646909 4.995788 6.016185 6.906054 7.579119 6.824646 0.000000 2.546120 2.487151 3.313024 2.666314 5.578087 5.224281 5.015712 4.149117 5.946836 6.384118 4.815421 2.204558 1.097363 4.393598 4.949622 6.040158 4.528324 6.823835 5.451271 6.461152 6.809792 7.258585 6.258023 1.828643 0.000000 4.376074 1.000329 4.149026 1.962280 3.257525 4.544216 3.563966 2.798242 5.583504 5.538688 2.769532 3.034620 3.353397 4.211468 3.169215 4.364411 3.704559 6.116596 5.357767 6.426448 6.354463 6.123184 5.242824 4.323075 2.822021 0.000000 C8H13BrN2O2 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 0 236.0017999999999 AuxInfo=1/0/N:9,10,7,13,11,6,8,12,1,5,4,3,2/E:(1,2)/CRV:5.2,8.3,10.1,12.1/rA:26BrOO1NN1CCCCCC2C3CHHHHHHHHHHHHH/rB:;;s2;;;s6;s4s7;s6;s6;s5s8;s3s4;s1s12;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7063752 0.3674474 0.2971652 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= 5356 NPrTT= 26632 LenC2= 5105 LenP2D= 17466. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 2.44D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -584.849718402901 -584.406551410690 0.443166992211 -584.888010363027 -0.481458952337 -585.144170845369 -0.256160482342 -585.155862729647 -0.011691884277 -585.173737928634 -0.017875198988 -585.176187213574 -0.002449284939 -585.176323445354 -0.000136231780 -585.176362949343 -0.000039503989 -585.176365523522 -0.000002574179 -585.176365805490 -0.000000281968 -585.176365847756 -0.000000042266 -585.176365851248 -0.000000003492 -585.176365851860 -0.000000000612 -585.176365851870 -0.000000000010 -585.176365851871 -0.000000000001 -585.176365852 16 5.734842881035e+02 -2.945212499234e+03 9.937589212011e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990176. IVT= 94693 IEndB= 94693 NGot= 939524096 MDV= 862505998 LenX= 862505998 LenY= 862480908 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523675 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=78903297. 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 6.53D-15 1.23D-09 XBig12= 1.70D+02 6.25D+00. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.53D-15 1.23D-09 XBig12= 9.63D+01 2.16D+00. 78 vectors produced by pass 2 Test12= 6.53D-15 1.23D-09 XBig12= 3.61D-01 1.01D-01. 78 vectors produced by pass 3 Test12= 6.53D-15 1.23D-09 XBig12= 2.52D-04 1.52D-03. 46 vectors produced by pass 4 Test12= 6.53D-15 1.23D-09 XBig12= 3.68D-08 3.75D-05. 3 vectors produced by pass 5 Test12= 6.53D-15 1.23D-09 XBig12= 3.58D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 6.53D-15 1.23D-09 XBig12= 9.20D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 364 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.597 -17.328 123.366 -2.020 1.363 104.180 200.798 -46.548 201.414 -6.891 12.906 213.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1240.300S 2017-10-19T16:09:43.000+02:00 -18.85062 -18.77212 -14.11282 -14.04039 -10.04160 -10.00635 -9.97707 -9.97107 -9.92314 -9.91474 -9.88922 -9.88475 -1.04098 -0.97736 -0.86515 -0.83893 -0.77574 -0.75189 -0.71578 -0.66436 -0.62067 -0.61654 -0.57067 -0.54064 -0.50703 -0.48697 -0.47364 -0.44482 -0.41855 -0.41447 -0.40324 -0.39831 -0.38171 -0.37617 -0.35709 -0.34535 -0.34275 -0.33628 -0.32786 -0.32454 -0.31779 -0.30892 -0.29601 -0.29318 -0.29051 -0.26398 -0.25505 -0.24238 -0.23812 -0.10571 -0.04830 -0.04256 -0.03221 -0.01871 0.02200 0.03517 0.04606 0.06165 0.07140 0.08237 0.09690 0.10670 0.11217 0.12231 0.12430 0.13436 0.13812 0.14705 0.15179 0.15306 0.17231 0.18509 0.19031 0.19289 0.20246 0.21480 0.22306 0.23066 0.24765 0.25946 0.26161 0.27288 0.28056 0.29546 0.29812 0.31277 0.31930 0.32746 0.33559 0.33952 0.35552 0.36924 0.38640 0.40655 0.41170 0.41681 0.42514 0.44184 0.44620 0.45768 0.46271 0.46858 0.48234 0.51033 0.51609 0.54183 0.56561 0.59412 0.60835 0.62821 0.63258 0.66629 0.70485 0.72810 0.76058 0.76902 0.79072 0.81162 0.81509 0.84866 0.85922 0.87494 0.93914 0.94823 0.96161 0.99020 1.00301 1.04825 1.05798 1.06652 1.10048 1.11254 1.13090 1.14213 1.16898 1.18226 1.22058 1.26896 1.29024 1.30733 1.38435 1.42547 1.64017 1.68539 6.23325 22.36084 22.42923 22.53319 22.56318 22.60422 22.63435 22.63804 22.67176 31.41691 31.46301 41.42406 41.52615 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 Br O O N N C C C C C C C C H H H H H H H H H H H H H 0.019380 -0.374286 -0.247677 -0.122305 0.009554 -0.004176 -0.390277 -0.071608 -0.726573 -0.716919 -0.218675 0.324118 -0.765766 0.229388 0.232929 0.215639 0.301662 0.201960 0.250780 0.220558 0.220719 0.206050 0.218863 0.311297 0.293972 0.381392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O N N C C C C C C C C 0.019380 0.007106 -0.247677 -0.122305 0.009554 0.225212 0.058291 0.230054 -0.053274 -0.071286 -0.218675 0.324118 -0.160497 0.00000 -2.11329411e-01 2.93893978e-02 -5.02260440e-01 1.28597345e+02 -1.73278771e+01 1.23366074e+02 -2.02036724e+00 1.36342469e+00 1.04179644e+02 -9.8006 -3.5957 -0.0008 -0.0006 -0.0005 9.5944 20.0410 34.5520 52.1135 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 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 19.2243 34.4615 52.0890 73.3274 82.0822 107.5419 111.8992 159.2941 175.2743 209.1412 219.4111 240.2400 275.2563 319.9963 337.8081 368.8901 389.1781 399.1374 422.4642 459.4988 493.5326 546.2358 558.8019 594.5683 705.0253 710.3342 819.1584 871.6028 885.6078 916.4416 927.5244 953.3746 960.7717 1002.3406 1011.0556 1069.9853 1121.5383 1133.2451 1146.9495 1177.1202 1221.4024 1225.6169 1258.1959 1287.3190 1290.6598 1305.7649 1337.9655 1348.4586 1383.5008 1401.3001 1405.1897 1424.0598 1449.3801 1467.3057 1474.6917 1481.5724 1498.8238 1582.1208 2191.2454 2969.7054 2972.3561 2980.9835 2993.8097 3023.3763 3058.3586 3062.6158 3071.0559 3074.9505 3078.8416 3086.3138 3181.7258 3432.5002 4.0651 6.3911 4.5973 6.4582 3.8028 6.6134 6.2258 9.7346 2.7512 1.1829 2.4572 1.4844 3.6733 2.9678 4.4827 2.8283 1.2509 1.9976 2.7125 4.7752 6.7945 5.1481 5.3994 4.4183 3.6069 7.0951 2.9644 1.9286 1.6597 2.5854 1.3602 1.9586 1.5686 3.2795 2.3988 2.7109 1.7203 1.9508 2.1654 1.8136 1.3162 1.1790 1.2591 1.6886 1.3022 1.2977 1.3550 1.4477 1.2038 1.2164 2.2987 1.1351 1.0837 1.0539 1.0461 1.0581 1.0456 9.9397 12.5639 1.0362 1.0388 1.0774 1.0647 1.0825 1.1005 1.0992 1.0989 1.0998 1.0989 1.0557 1.1121 1.0682 0.0009 0.0045 0.0073 0.0205 0.0151 0.0451 0.0459 0.1455 0.0498 0.0305 0.0697 0.0505 0.1640 0.1790 0.3014 0.2268 0.1116 0.1875 0.2852 0.5940 0.9751 0.9050 0.9934 0.9203 1.0563 2.1093 1.1720 0.8632 0.7669 1.2793 0.6894 1.0489 0.8531 1.9413 1.4447 1.8286 1.2749 1.4761 1.6783 1.4806 1.1569 1.0434 1.1743 1.6488 1.2780 1.3037 1.4292 1.5510 1.3576 1.4073 2.6742 1.3562 1.3413 1.3369 1.3404 1.3684 1.3839 14.6589 35.5432 5.3842 5.4072 5.6407 5.6222 5.8298 6.0650 6.0745 6.1064 6.1270 6.1372 5.9248 6.6330 7.4156 1.5394 1.3276 0.9516 4.9176 1.6844 5.3910 0.8524 4.2269 3.3608 1.0204 2.7953 2.5340 7.0455 2.0587 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