Gaussian 09 GINC-KIMIK2072 CBGUSER 000264808 EM64L-G09RevD.01 5-Mar-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 214.01769999999988 0 1 AuxInfo=1/0/N:8,4,5,12,10,9,3,6,11,7,1,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:24BrNCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s6;s7;s1s9;s10s11;s3;s4;s4;s5;s5;s2;s8;s8;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23220.inp" -scrdir="/scratch/" chk=000264808.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 11 3 7 18 4 8 13 5 14 15 6 16 17 7 9 10 19 20 21 11 22 12 23 12 24 1.9122 1.4956 1.409 1.0188 1.5419 1.5317 1.1257 1.5328 1.105 1.1074 1.5013 1.111 1.1085 1.4231 1.3944 1.4133 1.0962 1.097 1.097 1.3982 1.0911 1.394 1.087 1.3952 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 2 2 4 4 8 3 3 3 5 5 14 4 4 4 6 6 16 5 5 7 2 2 6 3 3 3 19 19 20 6 6 11 7 7 12 1 1 9 10 10 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 18 18 4 8 13 8 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 9 9 6 10 10 19 20 21 20 21 21 11 22 22 12 23 23 9 12 12 11 24 24 120.2118 114.8431 115.6415 112.0315 110.0915 105.4808 110.9927 108.7946 109.2654 110.2159 109.8806 110.456 110.3807 109.8204 106.0094 110.6473 110.3581 109.7975 109.293 110.8151 105.8232 119.5958 120.8761 119.5262 121.465 118.7531 119.6635 112.4101 111.7871 110.9048 107.7066 107.0013 106.7335 119.7192 119.9884 120.2919 120.1674 120.2624 119.561 119.1577 119.3373 121.5041 119.3909 119.8145 120.7947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 18 18 18 3 3 18 18 2 2 2 8 8 8 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 5 5 9 9 5 5 7 7 2 2 6 6 6 6 22 22 7 7 23 23 1 1 9 9 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 8 13 4 8 13 6 10 6 10 5 14 15 5 14 15 5 14 15 19 20 21 19 20 21 19 20 21 6 16 17 6 16 17 6 16 17 7 9 7 9 7 9 2 10 2 10 11 22 11 22 12 23 12 23 1 12 1 12 11 24 11 24 10 24 10 24 18.684 142.7074 -99.5269 -126.5419 -2.5185 115.2473 11.1318 -172.8379 156.095 -27.8747 -51.5327 -173.3895 70.0017 -175.0511 63.0921 -53.5167 64.691 -57.1659 -173.7747 -63.6223 57.6514 176.637 61.0008 -177.7255 -58.7399 -179.0212 -57.7475 61.2381 55.5363 -65.5566 178.1684 177.0964 56.0036 -60.2714 -66.3751 172.532 56.257 -27.5108 151.9719 94.211 -86.3063 -149.5481 29.9346 -6.412 177.5932 174.0982 -1.8966 -178.7376 1.0049 0.7454 -179.5121 -174.2285 4.6677 1.8749 -179.2289 -179.905 0.4529 0.3532 -179.2888 -0.6912 179.3213 -179.5951 0.4174 179.8733 -0.1394 -0.4853 179.502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4560 NPrTT= 22639 LenC2= 4409 LenP2D= 15518. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 5.80D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00298 0.00351 0.00598 0.01437 0.01450 0.01795 0.02014 0.02090 0.02135 0.02145 0.02150 0.02163 0.03279 0.03447 0.04358 0.04590 0.05090 0.05535 0.05587 0.05832 0.06339 0.08050 0.08211 0.09239 0.11193 0.14439 0.15736 0.15933 0.16001 0.16005 0.16044 0.16138 0.16341 0.17803 0.18514 0.20834 0.22073 0.23840 0.24112 0.25001 0.25503 0.27050 0.28123 0.28990 0.30807 0.31350 0.32493 0.32733 0.32917 0.33145 0.33603 0.34060 0.34236 0.34416 0.34699 0.34925 0.35577 0.38229 0.41107 0.42980 0.44196 0.45474 0.46314 0.47815 0.48866 RFO step: Lambda=-9.88723620D-09. 1 2 0.00040402 0.00000013 0.00000055 0.00000055 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.72563 2.78818 2.64070 1.92720 2.92420 2.90945 2.10789 2.92084 2.08963 2.09219 2.87991 2.09724 2.08966 2.70575 2.66749 2.69186 2.08825 2.09219 2.08701 2.66223 2.07045 2.66264 2.07327 2.66328 2.06696 2.15430 2.05527 2.06337 1.89956 1.91321 1.91736 1.96164 1.87929 1.89235 1.93343 1.90314 1.89835 1.92459 1.92101 1.88234 1.94352 1.90286 1.92333 1.91624 1.91952 1.85629 2.08562 2.11602 2.08154 2.10107 2.10240 2.07966 1.92926 1.94277 1.92787 1.89108 1.89442 1.87680 2.10396 2.08292 2.09630 2.11420 2.08925 2.07974 2.08593 2.08642 2.11083 2.07611 2.09871 2.10837 0.57440 2.72629 -1.47921 -2.72346 -0.57157 1.50611 -0.09714 3.05560 -3.08179 0.07096 -0.96663 -3.08774 1.14692 -3.08927 1.07280 -0.97573 1.11096 -1.01015 -3.05867 -1.09079 1.01177 3.09543 1.02405 3.12661 -1.07291 3.09936 -1.08127 1.00240 0.91564 -1.20133 3.05067 3.02409 0.90712 -1.12406 -1.18447 2.98175 0.95057 -0.43904 2.70020 1.67010 -1.47385 -2.57628 0.56296 0.01846 -3.13414 -3.12083 0.00976 3.13091 -0.00962 -0.01304 3.12963 3.12875 -0.01098 -0.00183 -3.14156 -3.13674 0.00833 0.00378 -3.13434 -0.00297 3.14064 3.13677 -0.00281 -3.13833 0.00123 -0.00022 3.13935 0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00005 0.00006 0.00002 0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00006 0.00001 0.00009 0.00001 0.00005 -0.00002 0.00000 -0.00004 0.00000 -0.00006 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00008 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00001 0.00040 0.00044 0.00046 0.00079 0.00083 0.00085 -0.00029 -0.00033 -0.00067 -0.00072 -0.00012 -0.00011 -0.00014 -0.00019 -0.00018 -0.00021 -0.00016 -0.00015 -0.00018 -0.00015 -0.00013 -0.00015 -0.00010 -0.00008 -0.00010 -0.00015 -0.00014 -0.00015 -0.00021 -0.00023 -0.00020 -0.00023 -0.00026 -0.00023 -0.00017 -0.00019 -0.00016 0.00028 0.00025 0.00030 0.00027 0.00029 0.00026 -0.00008 -0.00003 -0.00005 0.00000 0.00005 0.00006 0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00007 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00003 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 0.00009 0.00007 -0.00002 -0.00009 -0.00004 -0.00002 0.00004 -0.00004 -0.00005 0.00003 0.00004 0.00005 -0.00002 0.00001 -0.00003 0.00003 -0.00004 0.00004 -0.00003 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00006 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00037 0.00039 0.00044 -0.00026 -0.00024 -0.00019 -0.00048 -0.00033 0.00015 0.00030 -0.00003 0.00002 -0.00003 -0.00012 -0.00007 -0.00012 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00003 -0.00010 -0.00012 -0.00012 -0.00015 -0.00013 -0.00008 -0.00015 -0.00013 -0.00008 -0.00011 -0.00009 -0.00004 0.00003 0.00012 0.00001 0.00010 -0.00004 0.00006 0.00026 0.00010 0.00016 0.00001 -0.00005 -0.00009 0.00004 0.00000 -0.00022 -0.00016 -0.00007 -0.00001 -0.00009 -0.00004 -0.00005 0.00001 0.00008 0.00001 0.00001 -0.00005 0.00003 0.00010 -0.00002 0.00005 0.00003 -0.00003 0.00003 0.00003 0.00006 0.00002 0.00002 0.00006 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00006 -0.00002 0.00005 0.00001 0.00014 0.00005 -0.00002 -0.00013 -0.00004 -0.00008 0.00004 -0.00005 -0.00002 0.00005 0.00007 0.00012 -0.00004 -0.00003 -0.00004 0.00001 -0.00003 0.00008 -0.00008 0.00000 -0.00006 0.00005 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00001 -0.00002 -0.00004 -0.00002 0.00006 0.00000 -0.00004 0.00004 0.00001 -0.00006 0.00005 -0.00002 0.00002 0.00001 0.00077 0.00083 0.00090 0.00053 0.00059 0.00066 -0.00077 -0.00066 -0.00052 -0.00042 -0.00015 -0.00009 -0.00017 -0.00031 -0.00025 -0.00033 -0.00016 -0.00011 -0.00018 -0.00014 -0.00014 -0.00015 -0.00006 -0.00005 -0.00007 -0.00026 -0.00026 -0.00027 -0.00036 -0.00036 -0.00028 -0.00038 -0.00039 -0.00030 -0.00028 -0.00028 -0.00020 0.00031 0.00037 0.00031 0.00037 0.00026 0.00032 0.00017 0.00007 0.00012 0.00001 0.00000 -0.00004 0.00006 0.00002 -0.00018 -0.00018 -0.00008 -0.00008 -0.00011 -0.00006 -0.00008 -0.00003 0.00008 0.00001 0.00007 0.00001 0.00004 0.00011 -0.00001 0.00006 3.72567 2.78815 2.64072 1.92723 2.92426 2.90947 2.10791 2.92090 2.08961 2.09218 2.87992 2.09725 2.08967 2.70575 2.66750 2.69184 2.08824 2.09219 2.08701 2.66221 2.07044 2.66263 2.07327 2.66327 2.06696 2.15424 2.05525 2.06342 1.89956 1.91335 1.91741 1.96161 1.87916 1.89231 1.93334 1.90318 1.89830 1.92456 1.92106 1.88241 1.94365 1.90282 1.92329 1.91621 1.91953 1.85626 2.08569 2.11594 2.08155 2.10101 2.10245 2.07968 1.92928 1.94280 1.92785 1.89106 1.89443 1.87678 2.10393 2.08290 2.09636 2.11420 2.08921 2.07978 2.08594 2.08636 2.11088 2.07608 2.09873 2.10837 0.57518 2.72712 -1.47832 -2.72292 -0.57098 1.50677 -0.09791 3.05494 -3.08231 0.07054 -0.96678 -3.08783 1.14675 -3.08958 1.07255 -0.97605 1.11080 -1.01026 -3.05886 -1.09093 1.01163 3.09528 1.02399 3.12655 -1.07298 3.09910 -1.08152 1.00213 0.91528 -1.20169 3.05039 3.02371 0.90673 -1.12436 -1.18474 2.98147 0.95037 -0.43873 2.70056 1.67041 -1.47348 -2.57602 0.56328 0.01863 -3.13407 -3.12071 0.00977 3.13091 -0.00965 -0.01298 3.12965 3.12857 -0.01116 -0.00191 3.14155 -3.13685 0.00827 0.00370 -3.13436 -0.00289 3.14065 3.13685 -0.00280 -3.13829 0.00134 -0.00023 3.13941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.002297 0.000404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.153947e-08 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 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 11 3 7 18 4 8 13 5 14 15 6 16 17 7 9 10 19 20 21 11 22 12 23 12 24 1.9715 1.4754 1.3974 1.0198 1.5474 1.5396 1.1154 1.5456 1.1058 1.1071 1.524 1.1098 1.1058 1.4318 1.4116 1.4245 1.1051 1.1071 1.1044 1.4088 1.0956 1.409 1.0971 1.4093 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 7 2 2 2 4 4 8 3 3 3 5 5 14 4 4 4 6 6 16 5 5 7 2 2 6 3 3 3 19 19 20 6 6 11 7 7 12 1 1 9 10 10 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 18 18 4 8 13 8 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 9 9 6 10 10 19 20 21 20 21 21 11 22 22 12 23 23 9 12 12 11 24 24 123.4323 117.7585 118.2224 108.8366 109.6191 109.8565 112.3936 107.6753 108.4235 110.7772 109.0421 108.7677 110.2707 110.0658 107.85 111.3555 109.0256 110.1985 109.7927 109.9801 106.3578 119.4971 121.2392 119.2636 120.3823 120.4588 119.1559 110.5385 111.3127 110.4586 108.351 108.5423 107.5327 120.5482 119.3427 120.1091 121.1346 119.7051 119.1603 119.515 119.5428 120.9419 118.9521 120.2474 120.8004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 7 18 18 18 3 3 18 18 2 2 2 8 8 8 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 5 5 9 9 5 5 7 7 2 2 6 6 6 6 22 22 7 7 23 23 1 1 9 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 8 13 4 8 13 6 10 6 10 5 14 15 5 14 15 5 14 15 19 20 21 19 20 21 19 20 21 6 16 17 6 16 17 6 16 17 7 9 7 9 7 9 2 10 2 10 11 22 11 22 12 23 12 23 1 12 1 12 11 24 11 24 10 24 10 32.9109 156.205 -84.7527 -156.0426 -32.7485 86.2938 -5.5658 175.073 -176.5734 4.0654 -55.3836 -176.9145 65.7138 -177.0023 61.4668 -55.9049 63.6536 -57.8773 -175.2491 -62.4978 57.97 177.3553 58.6736 179.1414 -61.4733 177.5802 -61.952 57.4332 52.4621 -68.8312 174.7907 173.2674 51.9741 -64.4039 -67.865 170.8417 54.4637 -25.1552 154.7098 95.6894 -84.4455 -147.6098 32.2552 1.0576 -179.5729 -178.8101 0.5594 179.3878 -0.551 -0.7469 179.3143 179.2643 -0.6291 -0.1047 180.0019 -179.7218 0.4773 0.2166 -179.5843 -0.17 179.9453 179.7239 -0.1608 -179.8133 0.0707 -0.0125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.01769999999988 AuxInfo=1/0/N:8,4,5,12,10,9,3,6,11,7,1,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:24BrNCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s6;s7;s1s9;s10s11;s3;s4;s4;s5;s5;s2;s8;s8;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.105835 0.000000 7.011198 1.495586 0.000000 6.582628 2.518819 1.541935 0.000000 5.378039 2.905293 2.522005 1.532808 0.000000 4.174443 2.470609 2.915624 2.495270 1.501323 0.000000 4.701149 1.409007 2.518501 2.823712 2.527777 1.423123 0.000000 8.304533 2.481297 1.531720 2.532976 3.883145 4.302758 3.714289 0.000000 2.866409 3.730396 4.309933 3.758113 2.519312 1.394394 2.434238 5.679032 0.000000 4.171423 2.428703 3.802269 4.201818 3.823453 2.452257 1.413314 4.800822 2.810096 0.000000 1.912158 4.194516 5.139358 4.859158 3.798856 2.414987 2.789021 6.417414 1.398152 2.408113 0.000000 2.866588 3.705948 4.951468 5.050100 4.319617 2.818615 2.433282 6.064445 2.437271 1.394011 1.395239 0.000000 7.369442 2.098270 1.125703 2.182479 2.796385 3.328744 3.061394 2.179723 4.667398 4.318557 5.542531 5.415777 0.000000 7.480609 3.465266 2.181150 1.105002 2.179507 3.455616 3.897443 2.804137 4.633260 5.291003 5.834533 6.119079 2.492940 0.000000 6.576065 2.866135 2.190316 1.107417 2.174166 2.797917 3.034631 2.737909 3.916073 4.248559 4.903523 5.051205 3.108422 1.767026 0.000000 5.760931 3.301017 2.818567 2.183745 1.111017 2.142554 3.071285 4.249373 3.007849 4.336709 4.268182 4.816749 2.629413 2.502081 3.096520 0.000000 5.354674 3.927049 3.486695 2.174676 1.108492 2.159974 3.400809 4.696865 2.678242 4.566957 4.047366 4.825779 3.806757 2.519417 2.486270 1.770517 0.000000 6.619282 1.018803 2.134259 3.275899 3.856288 3.328331 2.065346 2.503650 4.486979 2.601237 4.731737 3.983643 2.798899 4.179695 3.396698 4.312346 4.826013 0.000000 8.271649 2.793460 2.197309 2.818706 4.205162 4.478811 3.842773 1.096232 5.774717 4.787052 6.421600 6.017000 3.114037 3.204730 2.570713 4.805781 4.889845 2.595913 0.000000 8.816521 2.737668 2.190182 3.499583 4.703782 4.944230 4.120646 1.097003 6.309929 5.023042 6.905424 6.373062 2.519732 3.798499 3.771481 4.945255 5.615922 2.483069 1.771057 0.000000 9.065550 3.440296 2.179179 2.778474 4.220925 4.953223 4.598685 1.097040 6.327356 5.786636 7.212311 6.996471 2.529148 2.598632 3.049588 4.479671 4.904436 3.584679 1.763091 1.760657 0.000000 2.970675 4.621342 4.953635 4.135407 2.731971 2.157740 3.426729 6.340845 1.091134 3.901143 2.164351 3.422544 5.233736 4.828079 4.313680 3.100082 2.485356 5.444687 6.461774 7.061937 6.854766 0.000000 5.015744 2.656925 4.140199 4.827088 4.699151 3.440458 2.174233 4.876468 3.897035 1.086951 3.392430 2.149372 4.659667 5.899955 4.835588 5.181060 5.515025 2.420696 4.814067 4.886754 5.937561 4.988061 0.000000 2.981328 4.580336 5.916740 6.102223 5.410504 3.909546 3.421515 6.938679 3.426268 2.155386 2.166889 1.090947 6.379314 7.182377 6.051707 5.888758 5.894646 4.692706 6.836892 7.154541 7.918345 4.322957 2.472680 0.000000 2.2909151 0.2793403 0.2529882 -9.90377 -9.90270 -9.90241 -9.90202 -9.89883 -9.89749 -0.85956 -0.78957 -0.74222 -0.73514 -0.69476 -0.66621 -0.63241 -0.58497 -0.56285 -0.54857 -0.49984 -0.47751 -0.44757 -0.42501 -0.41106 -0.40291 -0.38968 -0.38203 -0.37600 -0.35844 -0.35178 -0.33846 -0.33261 -0.32005 -0.31288 -0.29321 -0.29042 -0.27826 -0.24179 -0.23148 -0.22108 -0.16302 -0.03459 -0.01815 -0.01778 0.04910 0.05768 0.06064 0.06794 0.08266 0.09406 0.10308 0.10980 0.11460 0.12565 0.13262 0.15038 0.15228 0.16449 0.16852 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5.933385 5.945948 4.732963 7.027583 7.177541 8.027832 4.347833 2.494604 0.000000 2.2987377 0.2694740 0.2441924 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4560 NPrTT= 22639 LenC2= 4405 LenP2D= 15464. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 5.83D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -455.569247222228 -455.639999194481 -0.070751972253 -455.787311676101 -0.147312481620 -455.784477604062 0.002834072039 -455.789894723520 -0.005417119458 -455.790403836160 -0.000509112640 -455.790414290452 -0.000010454292 -455.790416184140 -0.000001893688 -455.790416352484 -0.000000168344 -455.790416377425 -0.000000024941 -455.790416378924 -0.000000001498 -455.790416379031 -0.000000000107 -455.790416379063 -0.000000000032 -455.790416379062 0.000000000001 -455.790416379 14 4.448891183580e+02 -2.354646335129e+03 8.031898493785e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665813. IVT= 83413 IEndB= 83413 NGot= 402653184 MDV= 346543367 LenX= 346543367 LenY= 346521901 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.86656549e+00 1.63424164e-01 -1.72132099e-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 35 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.021118158 -0.005313285 -0.001379220 0.001962871 -0.013835222 -0.011599959 0.002518463 0.003378612 0.010485552 0.000743632 -0.002146940 0.000278668 0.002078744 -0.011371780 0.002760325 0.005690162 0.002955358 0.000551299 0.007585596 0.006348271 0.005141631 0.003486414 0.001629668 0.003367934 -0.005332445 -0.001934596 -0.001116179 0.001995659 -0.000792559 0.000295190 0.002047649 -0.002697273 0.001024905 -0.006013758 0.010007446 -0.002615368 0.001737812 -0.002246321 -0.009393050 0.001614211 0.000996428 0.002518438 -0.000979902 0.002895227 -0.000065540 0.002910044 -0.000162449 -0.000629658 -0.001156890 0.001716924 0.000735529 0.000555032 0.004541073 0.001285841 -0.004015031 0.000433980 -0.006169950 0.001103123 0.005501618 0.003528170 0.002936923 -0.004160995 0.001321151 -0.000378845 -0.002711756 -0.000449173 0.002102634 0.005988380 0.000537022 -0.002073939 0.000980193 -0.000413557 0.021118158 0.004996334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -455.796868888200 -455.796877273267 -0.000008385066 -455.796877190667 0.000000082600 -455.796877306014 -0.000000115347 -455.796877309245 -0.000000003230 -455.796877310972 -0.000000001727 -455.796877311031 -0.000000000060 -455.796877311045 -0.000000000014 -455.796877311 8 4.445475016104e+02 -2.343939960814e+03 7.980381760995e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665813. IVT= 83413 IEndB= 83413 NGot= 402653184 MDV= 346543367 LenX= 346543367 LenY= 346521901 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= 10585 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 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 -14.010590 -9.947886 -9.946238 -9.940704 -9.909950 -9.908068 -9.905594 -9.905389 -9.903750 -9.902768 -9.899563 -0.861789 -0.780855 -0.734715 -0.731728 -0.692671 -0.663231 -0.632312 -0.584610 -0.561595 -0.549207 -0.497437 -0.479900 -0.453784 -0.420671 -0.412587 -0.398556 -0.388522 -0.380301 -0.374538 -0.354077 -0.349904 -0.340316 -0.335653 -0.318200 -0.307925 -0.293294 -0.291725 -0.277916 -0.240737 -0.231826 -0.219285 -0.162388 -0.036588 -0.032903 -0.018726 0.050291 0.058839 0.059619 0.064792 0.081655 0.087844 0.106061 0.106884 0.115993 0.126669 0.138876 0.145128 0.150405 0.161164 0.166287 0.170113 0.184643 0.190188 0.196497 0.204405 0.210821 0.216295 0.233275 0.249519 0.253860 0.270271 0.290427 0.294516 0.301513 0.309733 0.318161 0.324233 0.338215 0.352768 0.356809 0.366148 0.372792 0.377084 0.384842 0.391387 0.409834 0.416693 0.426718 0.430753 0.437562 0.443258 0.454963 0.458725 0.471361 0.475659 0.490731 0.523752 0.536549 0.578619 0.598149 0.623068 0.626806 0.643707 0.657122 0.694973 0.733952 0.771641 0.792515 0.810033 0.859157 0.894998 0.925665 0.941060 0.944971 0.983314 0.994702 1.005382 1.027687 1.053470 1.070433 1.082577 1.106645 1.135630 1.162606 1.180637 1.184251 1.236595 1.305852 1.319208 1.419550 1.429655 1.514014 7.544451 22.302531 22.503887 22.542341 22.583103 22.611591 22.631041 22.659731 22.682773 22.708479 22.788725 31.541922 22.046191 15.960644 15.955646 15.957254 15.955007 15.955291 15.953949 15.956976 15.957330 15.954833 15.956388 1.766549 1.369213 1.007870 1.436297 1.386520 1.535681 1.561021 1.438210 1.395871 1.524026 1.376671 1.241553 1.195724 1.218658 1.246541 1.061450 1.170204 1.293211 1.222669 1.171189 1.198643 1.106173 1.116034 1.269927 1.077482 1.391515 1.388260 1.076123 0.758076 0.989428 1.165453 1.507997 1.374492 1.404640 1.539950 0.338464 1.049945 0.346506 0.502493 1.064233 1.175913 1.350667 1.255495 1.311831 1.111336 1.382134 1.356270 1.024111 1.148679 1.302545 1.124177 1.386244 1.190859 1.284822 1.141245 1.411623 1.336481 1.240059 1.303746 1.310410 1.313419 1.534445 1.613466 1.239098 1.641027 1.482108 1.659153 1.617451 1.571551 1.261825 1.823162 1.568630 1.632353 1.938861 1.804262 1.857794 2.291996 2.225933 2.006540 1.749651 1.859789 1.915851 1.475125 2.016621 2.396897 1.476691 1.794037 1.721053 2.291674 2.058716 2.796819 2.603668 1.986546 2.206708 2.315393 2.174592 2.284844 2.314266 2.523872 2.842346 2.689972 3.108974 2.982125 2.930341 3.023962 2.863423 3.033030 2.953815 2.587158 2.656788 2.663278 2.681976 2.784437 2.825995 2.730995 2.540544 2.672832 2.708399 2.816075 2.886742 2.819139 3.895738 3.374046 57.407147 57.414092 57.408352 57.405379 57.406023 57.380560 57.395344 57.384401 57.394036 57.382953 80.071281 4.445475016104D+02 PT1161.400S Mon Mar 5 23:19:21 2018 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 Br N C C C C C C C C C C H H H H H H H H H H H H -0.015531 -0.432810 -0.053241 -0.408443 -0.559869 0.430736 0.229922 -0.761438 -0.372362 -0.418926 -0.258411 -0.175057 0.218676 0.209289 0.213518 0.222338 0.230972 0.286639 0.226858 0.227266 0.231103 0.251907 0.232214 0.244652 0.00000 -9.90807 -9.90559 -9.90539 -9.90375 -9.90277 -9.89956 -0.86179 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1.51401 7.54445 22.30253 22.50389 22.54234 22.58310 22.61159 22.63104 22.65973 22.68277 22.70848 22.78873 31.54192 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 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 -14.01059 -9.94789 -9.94624 -9.94070 -9.90995 -9.90807 -9.90559 -9.90539 -9.90375 -9.90277 -9.89956 -0.86179 -0.78085 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-0.69493 -1.12695 -0.10945 0.29003 0.92610 0.02227 0.25382 -0.79466 0.67763 -0.61198 0.72202 1.05994 0.06557 0.45916 0.70615 0.80613 0.85612 0.51506 0.02727 3.13972 -0.21641 -1.65684 0.17680 2.56273 -1.68366 -0.20426 -0.83804 -0.08903 0.04343 -0.12635 -0.04200 0.05259 0.00477 0.00035 -0.06183 -0.05054 -0.07079 -0.06502 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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 1.21284 0.78263 0.96555 1.33943 1.35684 0.21211 0.52546 0.56658 0.01111 0.03200 0.02501 1.15906 0.83125 0.80861 0.75275 0.94392 0.95904 1.22316 0.10841 0.16992 0.49404 1.17438 0.81421 0.73318 0.53205 0.81951 0.83639 0.92409 0.01070 0.04231 0.14573 1.17428 0.81424 0.72317 0.62648 0.88269 0.87523 0.90622 0.10563 0.12015 0.17896 1.17424 0.81419 0.72099 0.66210 0.86644 0.89535 0.91794 0.10711 0.18180 0.20792 1.17432 0.81403 0.74978 0.37215 0.90748 0.88563 0.80997 -0.12567 -0.19116 0.22605 1.17437 0.81396 0.76191 0.34851 0.84495 0.94049 0.79305 -0.02661 -0.10380 0.18861 1.17425 0.81430 0.72510 0.70104 0.88335 0.91109 0.91644 0.16610 0.22079 0.21467 1.17436 0.81399 0.75021 0.56480 0.90983 0.93670 0.77840 -0.01402 0.21110 0.23241 1.17431 0.81413 0.74458 0.53431 0.90459 0.91636 0.81415 0.07950 0.15595 0.27670 1.17448 0.81405 0.74101 0.66718 0.75072 0.92807 0.85805 -0.01436 0.04569 0.27966 1.17439 0.81411 0.75506 0.52001 0.92690 0.91464 0.77250 0.03366 0.03610 0.22724 0.51661 0.26715 0.51371 0.28502 0.51145 0.27000 0.51083 0.26883 0.51292 0.25603 0.49955 0.21442 0.50846 0.26374 0.51053 0.27832 0.50944 0.26875 0.51351 0.23968 0.51471 0.26527 0.51329 0.24370 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 Br N C C C C C C C C C C H H H H H H H H H H H H -0.029579 -0.450161 -0.032550 -0.407043 -0.548097 0.377404 0.264555 -0.727110 -0.357784 -0.414586 -0.244541 -0.174598 0.216239 0.201268 0.218554 0.220342 0.231052 0.286032 0.227804 0.211148 0.221811 0.246803 0.220019 0.243018 0.00000 1.99366230e+00 2.74439734e-01 1.34906301e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0674 0.6976 0.3429 5.1266 -85.3432 -72.1577 -84.8708 -0.8870 0.7878 -0.2754 -4.5526 8.6328 -4.0802 -0.8870 0.7878 -0.2754 160.3055 27.8871 4.2156 36.0104 14.0416 3.7620 41.8649 2.4717 1.8496 1.1373 -3743.8742 -618.2996 -141.3875 -77.0638 -3.2076 -54.4384 6.1661 -18.9381 3.5722 -696.2235 -663.5793 -145.4516 0.8119 0.6230 -21.2299 0 -455.7968773 7.902E-9 1.426E-5 -3.3847677,6.4183101,-3.0335423,-0.6594448,0.5856897,-0.2047506 C01 [X(C10H12Br1N1)] 1.9936623 0.2744397 0.1349063 @ -0.000006105 0.000015047 0.000008634 0.000003360 -0.000030993 -0.000011374 -0.000014673 0.000041795 -0.000007597 0.000026517 -0.000035293 -0.000011250 -0.000028205 0.000018148 0.000008402 0.000002686 0.000003434 0.000004395 -0.000033781 0.000017729 0.000004569 0.000008402 -0.000023477 -0.000012549 -0.000012953 -0.000006432 0.000009796 0.000000315 -0.000003693 -0.000006474 0.000021354 0.000013748 0.000008926 -0.000003646 0.000003529 -0.000009160 0.000005683 -0.000007850 -0.000000995 -0.000007891 -0.000003659 0.000013846 -0.000004041 -0.000007728 0.000011154 -0.000000415 0.000006977 0.000019439 -0.000004808 -0.000006215 0.000021350 0.000017126 0.000016534 -0.000022322 0.000001586 -0.000015144 -0.000003839 0.000007964 -0.000004457 -0.000019540 0.000003247 -0.000011227 -0.000003227 0.000000970 0.000010176 0.000019922 0.000011400 0.000001500 -0.000014821 0.000005909 0.000007549 -0.000007283 214.01769999999988 AuxInfo=1/0/N:8,4,5,12,10,9,3,6,11,7,1,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:24BrNCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s6;s7;s1s9;s10s11;s3;s4;s4;s5;s5;s2;s8;s8;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000264808 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.01769999999988 0 1 AuxInfo=1/0/N:8,4,5,12,10,9,3,6,11,7,1,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:24BrNCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s6;s7;s1s9;s10s11;s3;s4;s4;s5;s5;s2;s8;s8;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29594.inp" -scrdir="/scratch/" chk=000264808-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 000264808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000286 0.000069 0.018524 0.005330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.417112e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 645.5574403375 145 331 145 43 43 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 24 24 24 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 0 214.01769999999988 AuxInfo=1/0/N:8,4,5,12,10,9,3,6,11,7,1,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:24BrNCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s6;s7;s1s9;s10s11;s3;s4;s4;s5;s5;s2;s8;s8;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.196597 0.000000 7.121599 1.475442 0.000000 6.726583 2.458810 1.547421 0.000000 5.482471 2.891584 2.545663 1.545642 0.000000 4.264645 2.454941 2.936906 2.535169 1.523983 0.000000 4.799304 1.397397 2.530122 2.858668 2.553715 1.431823 0.000000 8.472244 2.464305 1.539616 2.565188 3.926569 4.361793 3.766740 0.000000 2.933977 3.733487 4.347994 3.823181 2.558587 1.411576 2.453290 5.761023 0.000000 4.251650 2.449473 3.825614 4.262259 3.857390 2.463037 1.424468 4.880874 2.815878 0.000000 1.971521 4.225104 5.191590 4.947104 3.853048 2.449227 2.827801 6.523825 1.408789 2.427778 0.000000 2.934828 3.741407 4.996816 5.138206 4.374831 2.850910 2.467782 6.168581 2.452076 1.409008 1.409346 0.000000 7.404064 2.130536 1.115449 2.164922 2.789434 3.297964 3.020495 2.167983 4.646389 4.269148 5.521567 5.381775 0.000000 7.621550 3.412306 2.175732 1.105782 2.189988 3.490501 3.923072 2.814465 4.697614 5.339889 5.917465 6.198177 2.467619 0.000000 6.767430 2.740280 2.173169 1.107141 2.188384 2.852440 3.076087 2.766442 4.010543 4.339630 5.032891 5.181833 3.078450 1.788589 0.000000 5.844703 3.360927 2.851552 2.176942 1.109812 2.167865 3.112311 4.277077 3.038046 4.369673 4.308660 4.861163 2.639956 2.466268 3.093268 0.000000 5.453054 3.875877 3.506160 2.189079 1.105799 2.167251 3.408218 4.741484 2.711568 4.587573 4.094006 4.871756 3.811632 2.561542 2.495515 1.773623 0.000000 6.736605 1.019830 2.149092 3.373085 3.909995 3.365863 2.083417 2.608454 4.533853 2.623573 4.789162 4.026452 2.686703 4.251289 3.556415 4.323176 4.892402 0.000000 8.489088 2.746568 2.187548 2.812960 4.226058 4.549083 3.927407 1.105056 5.878256 4.935317 6.575524 6.189350 3.094630 3.172111 2.557289 4.813130 4.895996 2.840632 0.000000 8.917644 2.723201 2.198919 3.531359 4.739145 4.964348 4.119430 1.107138 6.343508 5.028006 6.946522 6.398979 2.534204 3.828753 3.785457 4.984226 5.653301 2.465349 1.793677 0.000000 9.240449 3.425882 2.186036 2.833663 4.270664 5.018146 4.650937 1.104396 6.418548 5.863750 7.324332 7.102041 2.490335 2.633061 3.133624 4.482509 4.977337 3.666632 1.793610 1.783852 0.000000 3.028647 4.619977 4.990077 4.190452 2.760863 2.169955 3.445596 6.416649 1.095637 3.911487 2.175710 3.442322 5.220140 4.888532 4.395785 3.118885 2.516801 5.494742 6.545516 7.099793 6.942836 0.000000 5.101542 2.688324 4.160275 4.886607 4.737930 3.458430 2.186701 4.951352 3.912987 1.097126 3.420038 2.166897 4.611328 5.947028 4.921360 5.222258 5.540429 2.424149 4.971371 4.878490 6.006930 5.008578 0.000000 3.042081 4.622942 5.962639 6.195280 5.468610 3.944699 3.457566 7.047571 3.445222 2.175857 2.182043 1.093790 6.341432 7.266287 6.192940 5.933385 5.945947 4.732963 7.027583 7.177542 8.027832 4.347833 2.494604 0.000000 C10H12BrN 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 0 214.01769999999988 AuxInfo=1/0/N:8,4,5,12,10,9,3,6,11,7,1,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:24BrNCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s6;s7;s1s9;s10s11;s3;s4;s4;s5;s5;s2;s8;s8;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2987380 0.2694740 0.2441925 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= 4560 NPrTT= 22639 LenC2= 4405 LenP2D= 15464. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 5.83D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -455.585666095926 -455.651268518857 -0.065602422930 -455.793717693162 -0.142449174305 -455.790721019082 0.002996674079 -455.796283200036 -0.005562180954 -455.796866003859 -0.000582803822 -455.796875554801 -0.000009550942 -455.796877456401 -0.000001901600 -455.796877646396 -0.000000189995 -455.796877673955 -0.000000027559 -455.796877676322 -0.000000002367 -455.796877676424 -0.000000000101 -455.796877676431 -0.000000000007 -455.796877676448 -0.000000000018 -455.796877676 14 4.445476638167e+02 -2.343940254978e+03 7.980382731471e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=57666053. IVT= 83653 IEndB= 83653 NGot= 939524096 MDV= 883414039 LenX= 883414039 LenY= 883392573 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523707 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=57589664. 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 5.85D-15 1.33D-09 XBig12= 3.76D+02 1.35D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.85D-15 1.33D-09 XBig12= 9.00D+01 1.44D+00. 72 vectors produced by pass 2 Test12= 5.85D-15 1.33D-09 XBig12= 6.88D-01 1.87D-01. 72 vectors produced by pass 3 Test12= 5.85D-15 1.33D-09 XBig12= 7.07D-04 3.05D-03. 43 vectors produced by pass 4 Test12= 5.85D-15 1.33D-09 XBig12= 5.65D-08 3.88D-05. 4 vectors produced by pass 5 Test12= 5.85D-15 1.33D-09 XBig12= 2.68D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 5.85D-15 1.33D-09 XBig12= 1.06D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 338 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.468 -2.804 120.343 3.053 1.680 66.911 341.161 -12.505 232.411 10.269 5.234 107.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT991.200S Mon Mar 5 23:24:33 2018 -14.01058 -9.94789 -9.94623 -9.94070 -9.90994 -9.90806 -9.90559 -9.90539 -9.90375 -9.90276 -9.89957 -0.86178 -0.78085 -0.73471 -0.73173 -0.69267 -0.66323 -0.63231 -0.58461 -0.56159 -0.54921 -0.49744 -0.47989 -0.45378 -0.42067 -0.41259 -0.39856 -0.38852 -0.38031 -0.37454 -0.35408 -0.34990 -0.34031 -0.33565 -0.31820 -0.30792 -0.29329 -0.29172 -0.27792 -0.24075 -0.23182 -0.21929 -0.16239 -0.03659 -0.03290 -0.01873 0.05031 0.05885 0.05965 0.06480 0.08165 0.08785 0.10606 0.10688 0.11599 0.12667 0.13887 0.14512 0.15040 0.16116 0.16629 0.17012 0.18464 0.19019 0.19650 0.20441 0.21082 0.21630 0.23328 0.24952 0.25386 0.27028 0.29043 0.29453 0.30153 0.30973 0.31817 0.32424 0.33824 0.35278 0.35685 0.36616 0.37277 0.37709 0.38485 0.39140 0.40985 0.41672 0.42676 0.43077 0.43761 0.44333 0.45501 0.45873 0.47137 0.47568 0.49074 0.52375 0.53658 0.57864 0.59816 0.62307 0.62680 0.64369 0.65711 0.69498 0.73395 0.77164 0.79252 0.81006 0.85916 0.89499 0.92565 0.94106 0.94498 0.98331 0.99472 1.00538 1.02768 1.05347 1.07043 1.08257 1.10664 1.13563 1.16260 1.18064 1.18425 1.23659 1.30585 1.31921 1.41955 1.42965 1.51403 7.54440 22.30254 22.50388 22.54235 22.58311 22.61159 22.63104 22.65973 22.68278 22.70849 22.78873 31.54193 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 Br N C C C C C C C C C C H H H H H H H H H H H H -0.029602 -0.450102 -0.032639 -0.406900 -0.548281 0.377629 0.264421 -0.727164 -0.357847 -0.414534 -0.244551 -0.174586 0.216253 0.201251 0.218533 0.220377 0.231066 0.286030 0.227827 0.211159 0.221834 0.246804 0.220018 0.243003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br N C C C C C C C C C C -0.029602 -0.164072 0.183614 0.012884 -0.096838 0.377629 0.264421 -0.066344 -0.111043 -0.194516 -0.244551 0.068417 0.00000 -2.00815338e+00 1.51824023e-01 -1.12522348e-01 2.06468233e+02 -2.80431841e+00 1.20342545e+02 3.05281104e+00 1.68022941e+00 6.69111162e+01 -12.6867 -7.9353 -0.0001 0.0002 0.0004 14.6438 48.5811 116.0049 145.2844 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 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 47.4915 116.0007 145.2683 154.1287 224.1640 235.0173 237.0566 281.0274 313.6691 382.4128 406.4796 417.7738 439.6784 469.7021 518.7763 534.9901 587.8370 649.8475 710.2277 748.3831 798.7945 807.4913 846.2011 884.2002 911.8928 929.8912 946.0531 959.9468 1027.2076 1069.0930 1078.6140 1097.4262 1139.3415 1163.4008 1191.6545 1199.4189 1219.7574 1261.9894 1291.7517 1312.6010 1325.9965 1335.6582 1344.9655 1372.9586 1386.6274 1408.4445 1456.3870 1458.5421 1467.8632 1474.3517 1479.0551 1495.7042 1584.3979 1609.7755 2897.8840 2963.9643 2975.8276 2995.3917 3034.8916 3060.9203 3068.4057 3089.7463 3120.4047 3142.4140 3167.7816 3561.3452 3.9473 5.1222 4.2931 3.7742 2.5751 1.1791 3.2254 3.1468 4.2274 1.5672 1.8337 3.5610 2.9972 3.5405 3.3410 3.5652 3.6601 4.4256 3.4606 4.3876 1.5440 2.1555 3.3078 1.4064 2.0285 1.3491 1.8075 1.5526 2.0682 2.3295 2.3825 1.7600 1.5414 1.9022 1.4298 2.2057 1.4203 1.3026 1.8875 1.3210 1.4189 1.3947 1.7092 3.4733 1.2400 3.6096 1.1374 1.1978 1.2328 1.1117 1.3081 2.8079 5.9416 6.6981 1.0831 1.0657 1.0365 1.0612 1.0942 1.1037 1.0984 1.0999 1.0891 1.0919 1.0952 1.0768 0.0052 0.0406 0.0534 0.0528 0.0762 0.0384 0.1068 0.1464 0.2451 0.1350 0.1785 0.3662 0.3414 0.4602 0.5298 0.6012 0.7452 1.1011 1.0285 1.4479 0.5805 0.8281 1.3955 0.6478 0.9938 0.6873 0.9531 0.8430 1.2857 1.5687 1.6331 1.2489 1.1789 1.5170 1.1962 1.8696 1.2450 1.2223 1.8556 1.3410 1.4699 1.4660 1.8217 3.8575 1.4047 4.2188 1.4214 1.5013 1.5651 1.4238 1.6860 3.7011 8.7879 10.2266 5.3588 5.5159 5.4081 5.6097 5.9379 6.0924 6.0929 6.1867 6.2483 6.3530 6.4750 8.0467 0.6675 0.9090 1.2781 2.9777 1.9670 0.1349 3.0321 3.0204 1.7832 69.7798 35.9411 0.5868 6.1362 3.4536 4.1652 9.2107 2.2176 17.9065 0.5368 5.3697 51.4983 14.4815 10.7757 9.2027 5.7760 0.4166 4.6466 5.2767 5.4167 6.5723 13.2365 5.0751 25.7105 17.7962 11.1430 11.4769 6.8410 5.5352 52.6931 5.4234 16.5645 91.2664 1.6568 7.9752 28.1758 21.0579 5.2202 28.0826 14.3843 6.0731 14.9873 308.7318 9.8963 54.4243 73.6204 33.0531 34.9531 34.8394 30.3969 38.0850 35.7924 45.5675 18.4484 5.2008 7.2422 24.8963 35 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 0.08 0.00 -0.01 -0.11 -0.04 0.00 0.08 0.05 -0.01 0.00 -0.01 0.01 -0.16 0.00 0.00 -0.14 0.00 -0.01 -0.13 0.07 0.01 0.31 0.00 0.00 -0.10 -0.01 0.00 -0.13 0.00 0.00 -0.06 -0.01 0.00 -0.09 -0.23 0.00 0.10 0.03 -0.01 0.06 0.17 -0.03 -0.01 -0.11 0.11 -0.18 0.02 -0.04 -0.27 0.00 -0.01 -0.07 0.27 0.02 0.29 -0.01 0.01 0.36 0.03 0.02 0.46 0.00 0.00 -0.09 -0.01 0.00 -0.13 -0.01 0.00 -0.07 -0.01 -0.03 0.06 -0.01 0.03 0.35 0.05 0.03 0.07 0.01 -0.03 -0.02 0.03 0.02 0.01 0.00 0.05 -0.05 0.00 0.05 0.05 -0.07 -0.11 -0.08 0.00 0.05 -0.16 0.02 0.05 -0.14 0.01 0.04 -0.20 0.03 0.05 -0.25 0.22 0.15 0.02 0.02 -0.02 -0.12 -0.05 -0.11 0.00 0.05 -0.03 0.02 0.06 0.05 0.04 -0.03 0.03 0.35 -0.26 -0.28 -0.03 -0.03 -0.05 0.02 0.00 -0.12 -0.33 0.00 0.05 -0.16 0.03 0.05 -0.15 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