Gaussian 09 GINC-KIMIK2063 CBGUSER 000283706 EM64L-G09RevD.01 27-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 431.8825999999998 0 1 AuxInfo=1/0/N:19,15,16,14,17,20,18,11,12,10,13,8,9,22,21,1,3,2,4,5,7,6/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,22.1/rA:30BrClClClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s1;s8s9;s8;s9s11;s7s8;s10;s11;s12;s13;s2s14s17;s15;s3s16s19;s6s7;s4s5s21;s9;s14;s15;s16;s17;s19;s7;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25270.inp" -scrdir="/scratch/" chk=000283706.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 000283706 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 79 35 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 14 14 15 15 16 16 17 17 19 19 21 22 9 18 20 22 22 21 13 21 29 10 11 13 10 12 23 14 12 15 16 17 18 24 19 25 20 26 18 27 20 28 22 30 1.9655 1.7222 1.7228 1.7681 1.7507 1.207 1.4276 1.4066 1.0333 1.4289 1.4692 1.4049 1.512 1.5069 1.1142 1.3827 1.4331 1.389 1.3828 1.4142 1.4057 1.0898 1.4059 1.0918 1.4066 1.0909 1.3893 1.0995 1.3929 1.0912 1.5414 1.1212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 13 13 21 10 10 11 1 1 1 10 10 12 8 8 9 8 8 12 9 9 11 7 7 8 10 10 18 11 11 19 12 12 20 13 13 18 2 2 14 15 15 20 3 3 16 6 6 7 4 4 4 5 5 21 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 29 29 11 13 13 10 12 23 12 23 23 9 14 14 12 15 15 11 16 16 8 17 17 18 24 24 19 25 25 20 26 26 18 27 27 14 17 17 20 28 28 16 19 19 7 22 22 5 21 30 21 30 30 125.4383 114.9416 119.4529 108.1962 119.2247 132.5792 110.9514 111.3199 106.1475 103.312 112.5377 112.7041 110.128 122.2758 127.5899 108.3971 131.7631 119.8371 109.9578 128.5363 121.5019 119.0465 121.8896 119.0532 116.8359 121.9242 121.2351 119.2392 121.4919 119.2679 117.1478 121.8075 121.0416 119.4995 120.3349 120.1653 118.1727 118.7286 123.0985 119.6604 119.9464 120.3932 118.3804 119.0102 122.6094 124.4534 121.8986 113.5723 108.0066 111.0045 108.9142 108.8599 109.2579 110.7403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 21 21 29 29 13 13 29 29 11 11 13 13 10 10 13 13 10 10 11 11 1 1 12 12 23 23 1 1 10 10 23 23 8 8 9 9 8 8 15 15 8 8 12 12 9 9 11 11 7 7 8 8 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 27 15 15 28 28 6 6 6 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 13 13 13 13 21 21 21 21 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 22 22 22 22 22 22 8 17 8 17 6 22 6 22 9 14 9 14 12 15 12 15 7 17 7 17 8 14 8 14 8 14 11 16 11 16 11 16 18 24 18 24 9 16 9 16 19 25 19 25 20 26 20 26 18 27 18 27 2 17 2 17 20 28 20 28 3 19 3 19 2 14 2 14 3 16 3 16 4 5 30 4 5 30 170.6812 -10.5257 -4.5654 174.2277 2.0233 178.9002 177.073 -6.0501 -0.04 -179.1879 179.9214 0.7734 -0.5589 178.8341 179.4869 -1.1202 177.5096 -1.3182 -2.5403 178.632 119.9636 -60.9456 0.5796 179.6705 -121.2649 57.826 -120.0575 60.6643 -0.9279 179.794 120.8047 -58.4735 0.148 -179.0685 -178.8424 1.9412 0.9456 -179.7166 -178.5324 0.8054 -179.8703 -0.2361 -0.5343 179.0998 178.6671 -1.9613 -0.5371 178.8344 -177.8261 2.4 0.967 -178.807 179.6295 -0.5264 -1.1483 178.6958 0.0397 -179.9698 -179.6027 0.3879 -179.9061 0.0276 0.7172 -179.3491 179.8139 -0.0294 -0.4117 179.745 -179.8425 0.2242 0.167 -179.7664 -135.2565 -16.5011 103.6338 47.7767 166.5321 -73.333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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 30 30 30 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= 13366 NPrTT= 65087 LenC2= 10999 LenP2D= 33966. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 2.79D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00797 0.01129 0.01356 0.01449 0.01532 0.01534 0.01614 0.01665 0.01779 0.01833 0.02006 0.02063 0.02070 0.02094 0.02103 0.02121 0.02148 0.02157 0.02194 0.02202 0.02216 0.03652 0.04769 0.05941 0.07388 0.09498 0.09659 0.13746 0.13971 0.15394 0.15709 0.15960 0.15996 0.16000 0.16065 0.16174 0.16643 0.19537 0.20819 0.22511 0.23251 0.23533 0.23706 0.24131 0.24335 0.24603 0.24780 0.24974 0.25000 0.25057 0.25459 0.26227 0.27715 0.30382 0.30514 0.30978 0.31895 0.32138 0.32436 0.33323 0.33837 0.34661 0.34700 0.34744 0.34826 0.35977 0.36207 0.38768 0.40353 0.41654 0.42055 0.42789 0.43446 0.44551 0.44679 0.45830 0.46080 0.46647 0.47852 0.47997 0.48654 0.56532 0.98670 RFO step: Lambda=-1.03827154D-07. 1 2 0.00049322 0.00000019 0.00000018 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.90756 3.43499 3.43675 3.56500 3.53565 2.38865 2.68195 2.60953 1.93105 2.69818 2.80939 2.69097 2.85457 2.85230 2.08009 2.64959 2.70720 2.67571 2.64957 2.68886 2.66458 2.06536 2.67428 2.06893 2.66545 2.06672 2.65471 2.06170 2.66215 2.06655 2.90382 2.06983 2.24135 2.02943 2.01204 1.89126 2.07176 2.31999 1.94281 1.94303 1.76482 1.81340 2.00069 2.00390 1.91733 2.14108 2.22464 1.88421 2.33000 2.06890 1.91854 2.23040 2.13417 2.08021 2.11734 2.08559 2.03912 2.12463 2.11913 2.09250 2.16002 2.03065 2.05156 2.11838 2.11299 2.08093 2.09065 2.11160 2.07193 2.06338 2.14787 2.08992 2.09832 2.09494 2.07746 2.07644 2.12927 2.21339 2.05868 2.01058 1.91703 1.97012 1.86543 1.91534 1.86716 1.92547 -3.12064 0.03207 -0.00946 -3.13994 0.03031 -3.07521 -3.08112 0.09654 -0.00016 -3.12564 3.12401 -0.00147 0.00503 3.13266 -3.11569 0.01194 -3.12475 0.00594 -0.00574 3.12495 2.08852 -1.07016 -0.00443 3.12008 -2.20517 0.91934 -2.08518 1.06976 0.00761 -3.12064 2.20632 -0.92193 -0.00286 -3.11854 -3.12536 0.04215 -0.00795 3.12116 -3.13802 -0.00890 -3.11940 0.02713 0.00707 -3.12958 3.12990 -0.03583 0.00315 3.12061 3.12445 -0.01966 -0.00600 3.13308 -3.13721 0.00283 -0.02144 3.11860 0.00016 -3.13940 3.13717 -0.00239 3.14101 0.00448 0.02348 -3.11305 -3.14157 0.00156 0.00257 -3.13748 3.14048 -0.00618 -0.00315 3.13339 2.43370 -1.70496 0.34808 -0.74059 1.40394 -2.82620 0.00001 -0.00008 -0.00007 0.00005 -0.00009 0.00011 -0.00001 -0.00004 0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 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 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0.00018 0.00019 0.00015 0.00016 -0.00023 -0.00015 -0.00036 -0.00028 -0.00013 -0.00014 -0.00014 -0.00014 0.00007 0.00011 0.00061 0.00047 0.00050 0.00101 0.00015 -0.00019 -0.00017 0.00057 -0.00081 0.00001 -0.00003 -0.00007 0.00002 0.00000 -0.00007 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00004 0.00005 0.00001 0.00000 0.00002 0.00005 0.00001 0.00003 0.00002 0.00003 0.00001 0.00017 0.00000 -0.00010 0.00011 -0.00001 0.00004 -0.00003 -0.00001 -0.00006 -0.00010 -0.00008 0.00000 0.00009 0.00014 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00006 -0.00010 0.00004 0.00005 0.00000 -0.00006 -0.00003 0.00001 0.00002 0.00004 0.00002 -0.00006 0.00003 -0.00005 0.00002 0.00004 0.00005 -0.00009 0.00006 -0.00005 0.00000 0.00002 0.00006 -0.00008 0.00002 0.00005 -0.00007 0.00008 -0.00030 -0.00042 0.00037 0.00040 -0.00012 0.00022 0.00014 0.00047 0.00039 -0.00043 -0.00072 -0.00068 -0.00097 -0.00015 -0.00015 -0.00029 -0.00029 0.00027 0.00036 0.00044 0.00053 0.00033 0.00040 0.00014 0.00022 -0.00018 -0.00018 -0.00003 -0.00002 -0.00026 -0.00026 0.00032 0.00014 0.00020 0.00002 0.00040 0.00022 0.00000 0.00002 -0.00001 0.00002 -0.00029 -0.00012 -0.00037 -0.00020 0.00013 0.00042 0.00023 0.00051 0.00020 0.00022 0.00000 0.00002 -0.00015 -0.00018 -0.00023 -0.00026 0.00024 0.00020 0.00021 0.00017 -0.00006 -0.00006 -0.00033 -0.00032 0.00016 0.00017 0.00013 0.00015 -0.00013 -0.00008 -0.00009 -0.00005 -0.00013 -0.00014 -0.00014 -0.00015 0.00014 0.00031 0.00095 0.00040 0.00057 0.00122 3.90771 3.43480 3.43658 3.56557 3.53483 2.38866 2.68191 2.60946 1.93107 2.69818 2.80932 2.69095 2.85459 2.85232 2.08007 2.64957 2.70720 2.67570 2.64954 2.68882 2.66463 2.06536 2.67428 2.06894 2.66550 2.06673 2.65474 2.06172 2.66218 2.06656 2.90400 2.06983 2.24125 2.02954 2.01204 1.89130 2.07173 2.31999 1.94275 1.94293 1.76475 1.81340 2.00078 2.00405 1.91730 2.14108 2.22467 1.88421 2.32999 2.06892 1.91854 2.23041 2.13416 2.08027 2.11724 2.08563 2.03918 2.12464 2.11907 2.09247 2.16003 2.03067 2.05160 2.11840 2.11293 2.08095 2.09061 2.11162 2.07197 2.06343 2.14778 2.08998 2.09827 2.09493 2.07747 2.07650 2.12920 2.21342 2.05873 2.01052 1.91711 1.96982 1.86501 1.91572 1.86756 1.92534 -3.12041 0.03221 -0.00898 -3.13955 0.02988 -3.07593 -3.08180 0.09558 -0.00031 -3.12580 3.12372 -0.00177 0.00530 3.13302 -3.11525 0.01247 -3.12443 0.00634 -0.00560 3.12517 2.08834 -1.07034 -0.00446 3.12006 -2.20543 0.91908 -2.08486 1.06990 0.00781 -3.12062 2.20672 -0.92171 -0.00286 -3.11851 -3.12537 0.04217 -0.00825 3.12104 -3.13838 -0.00910 -3.11927 0.02755 0.00730 -3.12907 3.13010 -0.03560 0.00315 3.12063 3.12431 -0.01983 -0.00623 3.13282 -3.13697 0.00303 -0.02123 3.11877 0.00009 -3.13946 3.13684 -0.00272 3.14118 0.00466 0.02361 -3.11291 3.14149 0.00148 0.00247 -3.13753 3.14034 -0.00632 -0.00329 3.13324 2.43383 -1.70465 0.34903 -0.74019 1.40452 -2.82499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000017 0.002289 0.000493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.658492e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 14 14 15 15 16 16 17 17 19 19 21 22 9 18 20 22 22 21 13 21 29 10 11 13 10 12 23 14 12 15 16 17 18 24 19 25 20 26 18 27 20 28 22 30 2.0678 1.8177 1.8187 1.8865 1.871 1.264 1.4192 1.3809 1.0219 1.4278 1.4867 1.424 1.5106 1.5094 1.1007 1.4021 1.4326 1.4159 1.4021 1.4229 1.41 1.0929 1.4152 1.0948 1.4105 1.0937 1.4048 1.091 1.4088 1.0936 1.5366 1.0953 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 13 13 21 10 10 11 1 1 1 10 10 12 8 8 9 8 8 12 9 9 11 7 7 8 10 10 18 11 11 19 12 12 20 13 13 18 2 2 14 15 15 20 3 3 16 6 6 7 4 4 4 5 5 21 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 29 29 11 13 13 10 12 23 12 23 23 9 14 14 12 15 15 11 16 16 8 17 17 18 24 24 19 25 25 20 26 26 18 27 27 14 17 17 20 28 28 16 19 19 7 22 22 5 21 30 21 30 30 128.4201 116.2777 115.2816 108.3612 118.703 132.9259 111.3145 111.3276 101.1168 103.9004 114.631 114.8152 109.855 122.675 127.4627 107.9571 133.4991 118.5394 109.9243 127.7923 122.2789 119.1871 121.3145 119.4953 116.8332 121.7325 121.4172 119.8916 123.76 116.3478 117.5456 121.3745 121.0652 119.2283 119.7856 120.986 118.7127 118.2231 123.0641 119.7437 120.225 120.0311 119.0295 118.9714 121.9984 126.818 117.9534 115.198 109.8377 112.8793 106.8811 109.741 106.9803 110.3212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 21 21 29 29 13 13 29 29 11 11 13 13 10 10 13 13 10 10 11 11 1 1 12 12 23 23 1 1 10 10 23 23 8 8 9 9 8 8 15 15 8 8 12 12 9 9 11 11 7 7 8 8 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 27 15 15 28 28 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 13 13 13 13 21 21 21 21 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 22 22 22 22 22 8 17 8 17 6 22 6 22 9 14 9 14 12 15 12 15 7 17 7 17 8 14 8 14 8 14 11 16 11 16 11 16 18 24 18 24 9 16 9 16 19 25 19 25 20 26 20 26 18 27 18 27 2 17 2 17 20 28 20 28 3 19 3 19 2 14 2 14 3 16 3 16 4 5 30 4 5 -178.7993 1.8372 -0.5418 -179.9054 1.7368 -176.1965 -176.5353 5.5315 -0.0093 -179.0862 178.9925 -0.0844 0.2883 179.4882 -178.516 0.684 -179.0352 0.3401 -0.3291 179.0462 119.6632 -61.3157 -0.2537 178.7673 -126.3469 52.6742 -119.472 61.2927 0.436 -178.7992 126.4126 -52.8226 -0.1637 -178.679 -179.0698 2.4149 -0.4558 178.8295 -179.7952 -0.5099 -178.7285 1.5545 0.4052 -179.3119 179.3302 -2.0526 0.1806 178.7977 179.0179 -1.1263 -0.3437 179.5121 -179.7489 0.1624 -1.2286 178.6827 0.0089 -179.8746 179.7464 -0.1371 179.9669 0.2569 1.3452 -178.3648 180.0011 0.0894 0.1471 -179.7646 179.936 -0.3539 -0.1803 179.5298 139.4406 -97.6871 19.9435 -42.4324 80.4399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.8825999999998 AuxInfo=1/0/N:19,15,16,14,17,20,18,11,12,10,13,8,9,22,21,1,3,2,4,5,7,6/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,22.1/rA:30BrClClClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s1;s8s9;s8;s9s11;s7s8;s10;s11;s12;s13;s2s14s17;s15;s3s16s19;s6s7;s4s5s21;s9;s14;s15;s16;s17;s19;s7;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.900519 0.000000 5.926484 10.250809 0.000000 8.656102 7.958569 7.646959 0.000000 10.107626 7.723273 10.287567 2.846955 0.000000 7.887305 4.886295 9.479324 3.753652 2.841636 0.000000 6.160591 5.164739 7.189155 3.003541 3.960954 2.314345 0.000000 3.867090 4.502825 5.940296 5.008279 6.372587 4.306560 2.441182 0.000000 1.965528 5.285790 5.295695 7.187422 8.772475 6.639670 4.845588 2.411366 0.000000 2.876582 3.956725 6.322203 6.409707 7.613824 5.275366 3.746738 1.428877 1.511986 0.000000 3.871149 5.943510 4.496384 4.944741 6.879217 5.297226 3.096997 1.469198 2.408086 2.347624 0.000000 2.878860 6.318813 3.962437 6.335127 8.297961 6.573286 4.463440 2.354015 1.506917 2.367728 1.433116 0.000000 5.044391 4.000173 7.098024 4.343735 5.187168 2.922252 1.427604 1.404904 3.734113 2.444514 2.631625 3.739199 0.000000 3.459690 2.688441 7.686112 7.132520 7.871076 5.241678 4.280638 2.462451 2.597813 1.382718 3.670682 3.723889 2.853781 0.000000 5.050651 7.084009 3.999299 4.158853 6.486080 5.486006 3.197014 2.608864 3.719112 3.714384 1.388970 2.442090 3.344956 4.993671 0.000000 3.476647 7.684533 2.692632 6.968520 9.210854 7.751446 5.541657 3.671769 2.603720 3.727935 2.457023 1.382802 5.013090 5.055723 2.846897 0.000000 5.401646 2.682529 8.354752 5.343042 5.532295 2.806343 2.484184 2.429696 4.288416 2.789468 3.859352 4.721877 1.414207 2.457435 4.731280 6.077974 0.000000 4.729215 1.722158 8.577110 6.632655 6.904679 4.136191 3.741301 2.780703 3.828191 2.375459 4.224610 4.686443 2.421780 1.405699 5.367679 6.066417 1.389283 0.000000 5.415194 8.338228 2.689962 5.055388 7.615540 6.856707 4.579321 3.837067 4.279986 4.702199 2.411100 2.788783 4.727110 6.060267 1.405886 2.455694 6.092121 6.616379 0.000000 4.749396 8.574579 1.722815 6.384525 8.874583 7.839615 5.551806 4.220036 3.832465 4.685023 2.773635 2.380255 5.381919 6.063971 2.419687 1.406587 6.631997 6.885144 1.392919 0.000000 7.465283 5.480590 8.459017 2.730545 2.680592 1.206971 1.406591 3.762585 6.171664 4.959456 4.491075 5.858944 2.518967 5.240917 4.465179 6.929100 2.998518 4.385084 5.796957 6.866859 0.000000 8.548341 7.012285 8.651316 1.768123 1.750736 2.408065 2.467473 4.886074 7.265291 6.213562 5.257426 6.687493 3.842062 6.665555 4.821106 7.561805 4.516309 5.897182 5.968459 7.216660 1.541382 0.000000 2.514501 5.554416 5.577780 7.811296 9.418676 7.259872 5.588234 3.193809 1.114155 2.195181 3.189835 2.192759 4.443923 2.966642 4.425050 2.982458 4.868357 4.257918 4.862905 4.270422 6.861576 7.990047 0.000000 3.338132 2.845074 8.179887 8.212798 8.921508 6.240754 5.370038 3.458197 2.894463 2.166403 4.511247 4.269181 3.943369 1.089815 5.880637 5.492591 3.441139 2.180018 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21497 0.77594 1.25543 1.27862 1.11925 0.44655 0.46889 0.32103 0.02465 0.02543 0.02146 0.74382 1.22404 0.97450 1.00957 1.08947 0.92296 1.79904 1.78770 1.80217 0.22708 0.22796 0.22755 0.88232 0.73858 0.91421 0.84812 0.61414 0.95727 0.74382 1.22404 0.97443 1.00975 1.08882 0.92362 1.79035 1.79634 1.80225 0.22773 0.22730 0.22755 0.77236 0.84799 0.91511 0.67131 0.79291 0.95888 0.74384 1.22401 0.97423 1.01145 1.08883 0.91352 1.79723 1.79409 1.79701 0.22757 0.22786 0.22746 0.85470 0.81501 0.85464 0.81385 0.75855 0.79570 0.74385 1.22401 0.97436 1.01108 1.09409 0.90536 1.78281 1.80356 1.80182 0.22879 0.22677 0.22701 0.67202 0.93930 0.91627 0.47806 0.93320 0.89832 1.13245 0.85920 0.97577 0.83821 1.21867 1.18065 1.01191 0.31426 0.28178 0.35266 1.15914 0.83110 0.82005 0.76221 0.97252 0.98801 1.15360 0.11511 0.19525 0.47379 1.17423 0.81368 0.74515 0.48225 0.91705 0.90836 0.81993 -0.05829 0.03848 0.22529 1.17437 0.81391 0.70437 0.95244 0.87484 0.87976 0.84833 0.18117 0.18827 0.25186 1.17435 0.81370 0.75543 0.37775 0.88000 0.93768 0.78674 -0.18095 -0.16532 0.20192 1.17431 0.81370 0.75371 0.42755 0.90354 0.93254 0.79069 -0.09960 -0.15220 0.20560 1.17435 0.81369 0.75541 0.37823 0.93160 0.88725 0.78550 -0.15471 -0.15326 0.20089 1.17433 0.81388 0.76137 0.31435 0.91693 0.85261 0.82077 -0.14011 -0.10603 0.18661 1.17428 0.81395 0.74566 0.56703 0.90890 0.95541 0.78792 0.08850 0.17959 0.21112 1.17430 0.81399 0.74778 0.54640 0.93142 0.92740 0.78559 0.14478 -0.01087 0.25657 1.17431 0.81392 0.74756 0.57351 0.96182 0.90756 0.77539 0.19243 0.01675 0.20748 1.17428 0.81396 0.74625 0.55687 0.97551 0.88718 0.78616 0.17604 -0.05981 0.21548 1.17436 0.81388 0.74952 0.65388 0.92456 0.84361 0.83160 0.00984 -0.06301 0.25353 1.17434 0.81403 0.75011 0.53161 0.90164 0.95358 0.77485 -0.02688 0.17968 0.21550 1.17436 0.81396 0.75341 0.61534 0.85904 0.90259 0.83880 -0.03035 -0.01452 0.25113 1.17445 0.81414 0.78932 0.17531 0.85157 0.89939 0.76711 0.08751 -0.05210 0.13144 1.17437 0.81386 0.71197 0.98569 0.79096 0.87011 0.94664 0.11103 0.13975 0.28990 0.50054 0.17576 0.51171 0.20710 0.52575 0.26055 0.51121 0.20708 0.49693 0.17934 0.51239 0.22696 0.48781 0.21374 0.49489 0.16537 -1.8095 -2.0452 0.3191 2.7493 -180.9735 -164.4920 -162.6403 -7.2849 9.3254 -6.6308 -11.6049 4.8766 6.7284 -7.2849 9.3254 -6.6308 -55.9872 12.7093 -12.4910 -5.1762 23.8569 -4.1891 10.0782 7.4645 -2.4677 -1.0487 -9828.4916 -6120.0295 -344.8669 119.3101 105.3845 183.3816 -112.2771 52.9259 -90.6089 -2706.2167 -1599.9761 -1072.6441 -72.7712 44.4697 17.9466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.8825999999998 AuxInfo=1/0/N:19,15,16,14,17,20,18,11,12,10,13,8,9,22,21,1,3,2,4,5,7,6/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,22.1/rA:30BrClClClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s1;s8s9;s8;s9s11;s7s8;s10;s11;s12;s13;s2s14s17;s15;s3s16s19;s6s7;s4s5s21;s9;s14;s15;s16;s17;s19;s7;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.053298 0.000000 6.060670 10.511710 0.000000 8.417385 8.164712 7.794075 0.000000 9.426050 7.859970 8.885264 3.074922 0.000000 8.018138 5.036365 9.755254 3.925683 3.535199 0.000000 6.271733 5.248143 7.392439 3.089444 3.395575 2.365735 0.000000 3.952426 4.627616 6.094733 5.065240 5.517842 4.427527 2.452162 0.000000 2.067791 5.396902 5.405274 7.225851 7.742800 6.760367 4.852172 2.405324 0.000000 2.971252 4.074329 6.457621 6.468641 6.813279 5.396906 3.749259 1.427818 1.510574 0.000000 3.954403 6.085834 4.638295 4.975374 5.729735 5.424736 3.132226 1.486665 2.409199 2.363505 0.000000 2.970560 6.447905 4.084081 6.363064 7.091335 6.700714 4.491055 2.361296 1.509371 2.378132 1.432587 0.000000 5.143827 4.103833 7.281892 4.426597 4.638519 3.022166 1.419225 1.424002 3.743892 2.453452 2.668624 3.766275 0.000000 3.548896 2.784774 7.835260 7.226862 7.341338 5.366640 4.288521 2.483173 2.612321 1.402102 3.708465 3.751912 2.869504 0.000000 5.131179 7.269866 4.111179 4.198109 5.216218 5.648355 3.292154 2.667010 3.738094 3.761544 1.415922 2.448542 3.431184 5.067103 0.000000 3.553295 7.826964 2.790443 7.015786 7.878664 7.906440 5.606011 3.704806 2.614916 3.753311 2.482649 1.402094 5.068646 5.094853 2.858455 0.000000 5.499987 2.773587 8.540983 5.455244 5.360490 2.907666 2.477476 2.459181 4.308360 2.810343 3.905888 4.758155 1.422881 2.474489 4.825354 6.138044 0.000000 4.815285 1.817719 8.747002 6.751363 6.670524 4.255568 3.748049 2.809991 3.844954 2.395603 4.270945 4.719985 2.439296 1.410034 5.458105 6.116753 1.404814 0.000000 5.489607 8.523929 2.788195 5.111029 6.228988 7.031507 4.689050 3.898952 4.302353 4.751078 2.450455 2.805814 4.818975 6.132175 1.415166 2.465749 6.190218 6.706477 0.000000 4.820327 8.746651 1.818652 6.451984 7.474285 8.020663 5.655947 4.279182 3.853081 4.729346 2.819721 2.405100 5.469172 6.125503 2.442422 1.410495 6.722768 6.963777 1.408751 0.000000 7.532662 5.588149 8.631769 2.859080 2.793567 1.264020 1.380904 3.773198 6.177234 4.970518 4.506893 5.871895 2.521278 5.268428 4.524632 6.972412 3.020057 4.421735 5.873075 6.942965 0.000000 8.648009 7.118052 8.798712 1.886519 1.870983 2.404154 2.464748 4.884101 7.254144 6.212237 5.251758 6.680319 3.842416 6.685352 4.847969 7.584235 4.536437 5.929881 6.018261 7.270653 1.536637 0.000000 2.522911 5.663200 5.674995 8.100934 8.317399 7.465303 5.629452 3.228139 1.100734 2.208940 3.234037 2.210064 4.490802 2.975545 4.490656 2.983278 4.916954 4.285754 4.917576 4.297719 6.929509 8.016864 0.000000 3.409837 2.928811 8.308784 8.304212 8.404102 6.370202 5.381368 3.477448 2.908587 2.184575 4.544575 4.292507 3.962278 1.092939 5.946110 5.520348 3.463112 2.188456 6.891447 6.696705 6.341762 7.772719 2.992856 0.000000 6.026720 7.421835 4.926876 3.146379 4.292098 5.015907 2.770543 3.052428 4.628508 4.362415 2.219553 3.469961 3.359143 5.535577 1.094828 3.951291 4.778492 5.660689 2.139303 3.408605 3.806117 3.885629 5.407221 6.510835 0.000000 3.414363 8.299642 2.931247 8.098768 8.935244 8.864974 6.607176 4.539373 2.908235 4.292250 3.476920 2.181433 5.947650 5.517413 3.951921 1.093662 6.896141 6.686936 3.456602 2.185772 7.983493 8.653493 2.996750 5.743591 5.044459 0.000000 6.541554 2.903590 9.457485 5.425113 5.123286 2.173714 2.715568 3.447785 5.398457 3.901299 4.828784 5.790324 2.181096 3.459215 5.582881 7.151505 1.091004 2.177592 6.984792 7.641999 2.717677 4.235018 5.993836 4.359422 5.353556 7.947790 0.000000 6.531860 9.445625 2.909204 4.996150 6.231282 7.464999 5.207981 4.827478 5.395244 5.787457 3.443179 3.899259 5.581167 7.150523 2.180984 3.449766 6.990247 7.631072 1.093570 2.173129 6.243102 6.118337 5.997112 7.947295 2.451841 4.351082 7.694777 0.000000 6.287506 6.135989 6.596539 2.575427 3.290178 3.220855 1.021869 2.586826 4.838996 4.006189 2.735659 4.166150 2.083877 4.820195 2.496856 5.096339 3.370904 4.522110 3.834433 4.931411 2.038721 2.517533 5.640648 5.897044 1.800095 6.153269 3.724606 4.251125 0.000000 9.511741 7.537574 9.828597 2.441048 2.428425 2.538365 3.366180 5.812720 8.205887 7.089564 6.272769 7.697197 4.663981 7.435531 5.894123 8.626648 5.140948 6.544268 7.052095 8.315981 2.174849 1.095307 8.986944 8.506062 4.921698 9.692036 4.639545 7.109861 3.547046 0.000000 0.1649390 0.1158082 0.0726330 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= 247 247 247 247 248 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 13366 NPrTT= 65087 LenC2= 11017 LenP2D= 33847. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 3.05D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 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= 249 249 249 250 250 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2558.38222269763 -2558.14704878687 0.235173910762 -2558.52729298901 -0.380244202142 -2558.58052272300 -0.053229733985 -2558.71026764496 -0.129744921960 -2558.71965532869 -0.009387683730 -2558.72344951387 -0.003794185178 -2558.72390862892 -0.000459115050 -2558.72391727201 -0.000008643097 -2558.72391858068 -0.000001308663 -2558.72391880351 -0.000000222832 -2558.72391883396 -0.000000030452 -2558.72391883580 -0.000000001844 -2558.72391883618 -0.000000000373 -2558.72391883618 -0.000000000007 -2558.72391883615 0.000000000031 -2558.72391884 16 2.542558546977e+03 -1.037392415556e+04 3.105344698849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 238921 IEndB= 238921 NGot= 402653184 MDV= 402503534 LenX= 402503534 LenY= 402430732 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. Fock matrices will be formed incrementally for 20 cycles. -7.11896390e-01 -8.04626642e-01 1.25542383e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 17 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.014644183 0.012617610 0.015715492 0.022769194 0.039635438 -0.001527578 -0.036739608 -0.028060209 -0.001174884 -0.034268250 -0.034773276 -0.020283437 0.047870043 -0.003073808 -0.003212592 0.048252915 0.053255516 -0.010768416 -0.000997884 -0.001764392 -0.000587028 -0.011087249 0.005760539 -0.001048668 0.008973235 -0.005986909 -0.019188342 -0.001892204 -0.010663343 -0.001499282 -0.002188195 0.016323104 -0.000736369 0.010371619 0.002012314 -0.000690363 0.010473503 -0.007960548 0.003036564 -0.000793046 0.005939471 -0.001343897 0.004108418 -0.010523372 0.001682777 -0.003956171 0.000191336 -0.001462257 0.014893973 -0.005464736 0.002112555 -0.018831125 -0.018390111 -0.000238299 0.010671405 -0.007608619 0.001425679 0.014592013 0.017360721 0.000105377 -0.058998154 -0.040108631 0.013848820 -0.007998962 0.018627037 0.033796031 0.000828310 -0.000855480 0.007435105 -0.000923807 0.002193187 -0.000129569 -0.002542899 -0.006665977 -0.001214979 -0.001994387 0.000311151 -0.000016288 -0.007055669 -0.000589871 -0.000433178 -0.000983192 -0.001930382 0.000041598 0.011540285 0.007683498 -0.001425545 0.000550070 0.002508743 -0.012219029 0.058998154 0.016915162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2558.75944154614 -2558.75946696690 -0.000025420757 -2558.75946669547 0.000000271434 -2558.75946706787 -0.000000372406 -2558.75946718754 -0.000000119671 -2558.75946720013 -0.000000012584 -2558.75946720125 -0.000000001126 -2558.75946720132 -0.000000000065 -2558.75946720129 0.000000000032 -2558.75946720 9 2.541302219843e+03 -1.032463333276e+04 3.081253032586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 238921 IEndB= 238921 NGot= 402653184 MDV= 402503534 LenX= 402503534 LenY= 402430732 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.742918 -100.736786 -100.721530 -100.717462 -18.790159 -14.087482 -10.058342 -10.051369 -9.998071 -9.992876 -9.991864 -9.990238 -9.959579 -9.957462 -9.955778 -9.955640 -9.951115 -9.947826 -9.947513 -9.942717 -9.939425 -9.221469 -9.215250 -9.200513 -9.196446 -7.047327 -7.041703 -7.033654 -7.033337 -7.027298 -7.026647 -7.026368 -7.022346 -7.012547 -7.012080 -7.008493 -7.007946 -1.003961 -0.913948 -0.857637 -0.844822 -0.830386 -0.813118 -0.778633 -0.777069 -0.768810 -0.733420 -0.723110 -0.719768 -0.677856 -0.664117 -0.657140 -0.618577 -0.589246 -0.581421 -0.563984 -0.538664 -0.522431 -0.493326 -0.480377 -0.474644 -0.460316 -0.454452 -0.440397 -0.439124 -0.430596 -0.428811 -0.414913 -0.413088 -0.404748 -0.400679 -0.391582 -0.371395 -0.369655 -0.364737 -0.360418 -0.352355 -0.341731 -0.333760 -0.321310 -0.313067 -0.310842 -0.299428 -0.293731 -0.292439 -0.286562 -0.282309 -0.270075 -0.261927 -0.258081 -0.254913 -0.252870 -0.240687 -0.219629 -0.122458 -0.117200 -0.092882 -0.086646 -0.063548 -0.038474 -0.035853 -0.033891 -0.029733 -0.002634 0.026059 0.029685 0.038608 0.044248 0.069063 0.073529 0.083384 0.099461 0.103329 0.112864 0.117337 0.121460 0.123548 0.140226 0.151315 0.160712 0.165403 0.172566 0.173848 0.193131 0.198970 0.218570 0.228604 0.230794 0.231277 0.245036 0.248987 0.255742 0.261935 0.267772 0.276925 0.281754 0.286728 0.293084 0.303165 0.307866 0.309877 0.317742 0.320837 0.322282 0.330208 0.341426 0.342586 0.347720 0.351066 0.356850 0.365142 0.366290 0.382943 0.387966 0.392829 0.395278 0.401366 0.405541 0.414519 0.416210 0.423870 0.428727 0.437489 0.454131 0.470917 0.473240 0.489487 0.492397 0.498670 0.502333 0.514379 0.520439 0.535455 0.546405 0.556355 0.560414 0.569854 0.576168 0.582342 0.593792 0.600695 0.618208 0.619293 0.632147 0.653885 0.665679 0.673046 0.676027 0.685086 0.689976 0.694181 0.708227 0.718288 0.736539 0.748122 0.758835 0.760691 0.770068 0.788232 0.803018 0.825669 0.842317 0.886530 0.890643 0.908103 0.936495 0.943321 0.956127 0.963939 0.980007 0.994014 0.996520 1.013987 1.025602 1.061592 1.090677 1.108871 1.121086 1.139105 1.156716 1.185909 1.193764 1.224508 1.256071 1.304893 1.336143 1.352557 1.365711 1.425672 1.434402 1.658257 5.837873 5.858006 5.860112 5.862895 5.864277 5.873471 5.879906 5.889885 5.891300 5.893238 5.897055 5.901122 6.538411 8.604890 8.661448 8.805657 8.833732 22.232016 22.359514 22.405634 22.483638 22.513474 22.541167 22.556169 22.595637 22.627121 22.646649 22.677938 22.689347 22.719057 22.764504 22.782429 31.467998 41.501914 217.480815 217.534033 217.704100 217.741154 137.017019 137.017026 137.016864 137.016848 29.117035 22.043900 15.957349 15.957528 15.955538 15.957469 15.956273 15.955831 15.953057 15.951871 15.952325 15.952425 15.954421 15.954552 15.953224 15.953106 15.952925 21.398466 21.398573 21.398155 21.398175 20.479729 20.479033 20.497477 20.498001 20.497924 20.498659 20.478999 20.478938 20.497606 20.497771 20.497592 20.497860 2.456853 2.109257 1.577549 2.266536 1.940963 2.173341 3.016850 2.475460 1.454495 1.471119 1.876125 1.618144 2.105388 2.118768 1.509292 1.737139 1.746625 1.443542 1.607732 1.681923 1.413582 1.346823 1.658830 1.567179 1.627757 1.611680 1.458026 1.524859 1.495689 1.269580 1.650205 1.476596 1.701290 1.833929 1.830486 1.218880 1.526914 1.735845 1.440105 1.583282 1.546515 1.586147 2.197997 1.785185 2.379021 2.328703 1.862542 2.408194 2.392637 2.407747 1.071218 1.918210 0.815149 1.046685 2.407239 1.423452 1.676289 1.390613 2.154450 2.812170 1.697563 1.646252 1.519916 1.706655 2.629344 2.665246 2.255726 1.477908 0.986730 0.493828 0.543545 1.268114 1.761414 1.326666 1.864937 1.292564 1.738087 1.313337 1.510543 1.453467 1.395391 1.283992 1.556090 1.586745 1.554689 1.921421 1.281546 1.654534 1.157543 1.503512 1.787522 1.510701 1.477427 1.757512 1.385354 1.492632 1.440687 1.733174 1.694138 1.393530 1.493865 1.494611 1.516305 1.490312 2.257365 1.678568 1.914462 1.561202 1.995311 1.771935 1.729425 1.742965 1.609103 2.015965 1.677443 1.713543 2.156989 2.444355 1.990223 1.870214 1.698712 2.197159 1.468429 2.414429 2.354692 1.490766 1.662444 2.940064 2.052396 1.712587 1.704342 2.061773 2.103443 2.323719 2.816232 2.278387 1.793216 2.788517 2.690893 2.503539 3.122285 2.864041 3.001774 2.763287 2.407360 2.822754 2.735679 3.197066 2.740559 2.897678 3.099020 2.939317 3.012678 3.033326 2.994073 2.527408 2.594925 2.671400 2.586213 2.751043 2.789758 2.851411 2.775542 2.723505 2.619227 2.846020 2.861672 2.729675 2.781948 3.029069 3.050711 3.048792 3.103871 2.957179 3.069899 3.079417 3.423752 3.007702 3.200174 2.786821 3.274927 2.909642 3.203393 3.248654 3.344794 3.189814 2.818315 2.909867 3.022301 2.958388 3.160691 3.230970 3.527330 5.023972 16.519614 16.517841 16.516469 16.516524 16.550873 16.516991 16.526346 16.565651 16.527082 16.567149 16.545092 16.546911 3.259011 34.759656 34.762357 34.799938 34.873506 57.403782 57.408595 57.405167 57.408879 57.382817 57.406895 57.411084 57.412624 57.404166 57.402826 57.384780 57.403246 57.397451 57.385078 57.382508 80.071408 105.845154 561.709810 561.767454 561.933935 561.971993 2.541302219843D+03 PT8538.500S 2018-03-27T03:48:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Cl Cl Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H 0.047790 0.009513 0.005437 0.080442 0.139313 -0.165552 -0.470791 -0.066129 -0.869325 0.418715 0.250158 0.381063 0.405281 -0.432348 -0.317352 -0.370722 -0.271935 -0.191769 -0.268482 -0.163770 0.361844 -0.834279 0.323706 0.281198 0.213704 0.281716 0.323733 0.260651 0.298448 0.339743 0.00000 -14.08748 -10.05834 -10.05137 -9.99807 -9.99288 -9.99186 -9.99024 -9.95958 -9.95746 -9.95578 -9.95564 -9.95112 -9.94783 -9.94751 -9.94272 -9.93942 -9.22147 -9.21525 -9.20051 -9.19645 -7.04733 -7.04170 -7.03365 -7.03334 -7.02730 -7.02665 -7.02637 -7.02235 -7.01255 -7.01208 -7.00849 -7.00795 -1.00396 -0.91395 -0.85764 -0.84482 -0.83039 -0.81312 -0.77863 -0.77707 -0.76881 -0.73342 -0.72311 -0.71977 -0.67786 -0.66412 -0.65714 -0.61858 -0.58925 -0.58142 -0.56398 -0.53866 -0.52243 -0.49333 -0.48038 -0.47464 -0.46032 -0.45445 -0.44040 -0.43912 -0.43060 -0.42881 -0.41491 -0.41309 -0.40475 -0.40068 -0.39158 -0.37139 -0.36966 -0.36474 -0.36042 -0.35235 -0.34173 -0.33376 -0.32131 -0.31307 -0.31084 -0.29943 -0.29373 -0.29244 -0.28656 -0.28231 -0.27008 -0.26193 -0.25808 -0.25491 -0.25287 -0.24069 -0.21963 -0.12246 -0.11720 -0.09288 -0.08665 -0.06355 -0.03847 -0.03585 -0.03389 -0.02973 -0.00263 0.02606 0.02969 0.03861 0.04425 0.06906 0.07353 0.08338 0.09946 0.10333 0.11286 0.11734 0.12146 0.12355 0.14023 0.15131 0.16071 0.16540 0.17257 0.17385 0.19313 0.19897 0.21857 0.22860 0.23079 0.23128 0.24504 0.24899 0.25574 0.26194 0.26777 0.27693 0.28175 0.28673 0.29308 0.30316 0.30787 0.30988 0.31774 0.32084 0.32228 0.33021 0.34143 0.34259 0.34772 0.35107 0.35685 0.36514 0.36629 0.38294 0.38797 0.39283 0.39528 0.40137 0.40554 0.41452 0.41621 0.42387 0.42873 0.43749 0.45413 0.47092 0.47324 0.48949 0.49240 0.49867 0.50233 0.51438 0.52044 0.53546 0.54641 0.55635 0.56041 0.56985 0.57617 0.58234 0.59379 0.60069 0.61821 0.61929 0.63215 0.65388 0.66568 0.67305 0.67603 0.68509 0.68998 0.69418 0.70823 0.71829 0.73654 0.74812 0.75883 0.76069 0.77007 0.78823 0.80302 0.82567 0.84232 0.88653 0.89064 0.90810 0.93649 0.94332 0.95613 0.96394 0.98001 0.99401 0.99652 1.01399 1.02560 1.06159 1.09068 1.10887 1.12109 1.13910 1.15672 1.18591 1.19376 1.22451 1.25607 1.30489 1.33614 1.35256 1.36571 1.42567 1.43440 1.65826 5.83787 5.85801 5.86011 5.86290 5.86428 5.87347 5.87991 5.88988 5.89130 5.89324 5.89705 5.90112 6.53841 8.60489 8.66145 8.80566 8.83373 22.23202 22.35951 22.40563 22.48364 22.51347 22.54117 22.55617 22.59564 22.62712 22.64665 22.67794 22.68935 22.71906 22.76450 22.78243 31.46800 41.50191 217.48082 217.53403 217.70410 217.74115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74292 -100.73679 -100.72153 -100.71746 -18.79016 -14.08748 -10.05834 -10.05137 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10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21709 0.77260 1.22720 1.27747 1.13137 0.44831 0.49040 0.35508 0.02468 0.02596 0.02262 0.74384 1.22401 0.97481 1.00989 1.09118 0.92706 1.79865 1.78634 1.80241 0.22748 0.22854 0.22779 0.87276 0.71503 0.91411 0.87271 0.64323 0.97371 0.74384 1.22401 0.97475 1.01006 1.09067 0.92644 1.78952 1.79560 1.80229 0.22826 0.22775 0.22780 0.75583 0.83360 0.91254 0.70514 0.81643 0.97177 0.74386 1.22398 0.97463 1.01152 1.09030 0.92260 1.79494 1.79540 1.79635 0.22808 0.22813 0.22801 0.82181 0.82671 0.83955 0.80666 0.83335 0.82419 0.74387 1.22398 0.97470 1.01146 1.09354 0.91968 1.80301 1.80011 1.78344 0.22736 0.22767 0.22915 0.92617 0.88796 0.67416 0.94971 0.91271 0.56107 1.13256 0.85912 0.97900 0.86596 1.17483 1.16873 1.02183 0.32348 0.31360 0.37375 1.15911 0.83111 0.82360 0.74092 0.98631 0.99799 1.14674 0.09308 0.17598 0.45802 1.17427 0.81371 0.74460 0.50216 0.90810 0.90378 0.81349 -0.05742 0.00585 0.22545 1.17445 0.81390 0.71189 0.92339 0.86163 0.87907 0.82632 0.18425 0.20352 0.25762 1.17435 0.81373 0.75392 0.40864 0.87858 0.93098 0.78866 -0.16243 -0.17295 0.20003 1.17434 0.81374 0.75154 0.45633 0.89711 0.92105 0.78850 -0.11164 -0.14642 0.20155 1.17436 0.81374 0.75344 0.41276 0.92430 0.88346 0.78850 -0.15556 -0.13090 0.19686 1.17434 0.81391 0.76058 0.32819 0.90696 0.85233 0.82280 -0.15373 -0.09762 0.19294 1.17432 0.81397 0.74761 0.57688 0.90596 0.94982 0.77962 0.08864 0.17326 0.21112 1.17434 0.81402 0.74820 0.56105 0.92778 0.91548 0.78024 0.15864 -0.01117 0.25275 1.17434 0.81394 0.74904 0.58129 0.95506 0.90377 0.77099 0.18570 0.02125 0.20983 1.17431 0.81398 0.74858 0.56422 0.97563 0.88106 0.78096 0.18049 -0.04031 0.21528 1.17448 0.81390 0.74587 0.69110 0.90901 0.80512 0.82220 -0.01921 -0.06110 0.24807 1.17438 0.81404 0.75238 0.54216 0.89157 0.95389 0.76802 -0.03673 0.17648 0.21585 1.17449 0.81397 0.74940 0.65733 0.82599 0.88277 0.82660 -0.02798 -0.03210 0.24485 1.17449 0.81420 0.78920 0.20152 0.84790 0.88486 0.76571 0.07910 -0.07472 0.16189 1.17471 0.81368 0.72685 1.00994 0.92584 0.80607 0.74482 0.28582 0.12230 0.12998 0.50543 0.16487 0.50901 0.20758 0.52061 0.25436 0.50909 0.20816 0.49973 0.17177 0.51039 0.22680 0.49076 0.18581 0.50109 0.13213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Cl Cl Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H 0.007227 -0.033542 -0.036296 0.009903 0.050268 -0.212870 -0.412847 -0.034011 -0.836047 0.386492 0.253902 0.339027 0.399284 -0.421196 -0.321346 -0.365213 -0.294200 -0.129439 -0.252054 -0.115303 0.355848 -0.740002 0.329703 0.283415 0.225029 0.282750 0.328502 0.262810 0.323427 0.366781 0.00000 -2.93634454e-01 -7.18716265e-01 -4.05103624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7463 -1.8268 -1.0297 2.2259 -175.5107 -167.9050 -166.2359 -9.8200 6.3041 -5.5898 -5.6268 1.9788 3.6480 -9.8200 6.3041 -5.5898 63.1438 22.9584 -40.6289 13.9064 8.3502 -16.5224 21.0219 16.1937 -15.4963 4.2347 -8755.3604 -6514.7018 -645.0662 -174.4555 1.0559 32.9894 -87.3063 -103.9581 -54.8214 -2611.0333 -1530.5614 -1196.9296 -89.5837 -18.8800 -17.2068 0 -2558.7594672 6.704E-9 3.684E-5 -4.1833953,1.4712199,2.7121755,-7.3008953,4.6869605,-4.1558529 C01 [X(C15H8Br1Cl4N1O1)] -0.2936345 -0.7187163 -0.4051036 @ -0.000010494 0.000004429 -0.000000443 -0.000037114 -0.000069832 0.000005295 0.000053081 0.000042328 0.000002916 -0.000028176 -0.000023968 0.000032020 -0.000014744 0.000020324 0.000092497 0.000078903 0.000077486 0.000006018 0.000033557 0.000006107 0.000023979 -0.000037366 -0.000031590 0.000014627 0.000013519 -0.000009187 -0.000007750 0.000012979 0.000024593 -0.000007041 0.000025719 0.000032274 -0.000006780 -0.000010357 -0.000023180 -0.000005898 0.000002432 0.000010045 -0.000015644 -0.000015510 -0.000040413 0.000001840 0.000005398 -0.000014419 -0.000009662 0.000025970 0.000029506 0.000009895 -0.000017335 -0.000017502 0.000011020 0.000056189 0.000104177 -0.000008042 0.000009166 0.000030965 0.000004456 -0.000082867 -0.000070805 -0.000003897 -0.000124760 -0.000045916 -0.000019658 0.000059657 -0.000017876 -0.000151399 -0.000004715 0.000010680 0.000005393 0.000004368 0.000003166 -0.000006412 0.000003175 0.000001072 0.000021448 -0.000002656 -0.000000919 0.000000807 0.000010608 -0.000010857 -0.000004451 0.000003482 -0.000003237 0.000002141 0.000000821 -0.000017682 -0.000015373 -0.000012929 0.000000232 0.000028099 431.8825999999998 AuxInfo=1/0/N:19,15,16,14,17,20,18,11,12,10,13,8,9,22,21,1,3,2,4,5,7,6/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,22.1/rA:30BrClClClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s1;s8s9;s8;s9s11;s7s8;s10;s11;s12;s13;s2s14s17;s15;s3s16s19;s6s7;s4s5s21;s9;s14;s15;s16;s17;s19;s7;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000283706 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H8BrCl4NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 431.8825999999998 0 1 AuxInfo=1/0/N:19,15,16,14,17,20,18,11,12,10,13,8,9,22,21,1,3,2,4,5,7,6/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,22.1/rA:30BrClClClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s1;s8s9;s8;s9s11;s7s8;s10;s11;s12;s13;s2s14s17;s15;s3s16s19;s6s7;s4s5s21;s9;s14;s15;s16;s17;s19;s7;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26181.inp" -scrdir="/scratch/" chk=000283706-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283706 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 79 35 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000163 0.000051 0.086807 0.022625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.785966e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2143.3185460563 269 603 269 94 94 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.8825999999998 AuxInfo=1/0/N:19,15,16,14,17,20,18,11,12,10,13,8,9,22,21,1,3,2,4,5,7,6/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,22.1/rA:30BrClClClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s1;s8s9;s8;s9s11;s7s8;s10;s11;s12;s13;s2s14s17;s15;s3s16s19;s6s7;s4s5s21;s9;s14;s15;s16;s17;s19;s7;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.053298 0.000000 6.060670 10.511710 0.000000 8.417385 8.164712 7.794074 0.000000 9.426050 7.859971 8.885264 3.074923 0.000000 8.018138 5.036365 9.755254 3.925683 3.535199 0.000000 6.271732 5.248143 7.392438 3.089445 3.395576 2.365735 0.000000 3.952426 4.627617 6.094732 5.065240 5.517842 4.427527 2.452162 0.000000 2.067791 5.396902 5.405274 7.225851 7.742801 6.760367 4.852172 2.405325 0.000000 2.971251 4.074329 6.457621 6.468642 6.813280 5.396906 3.749260 1.427819 1.510574 0.000000 3.954402 6.085834 4.638295 4.975374 5.729736 5.424736 3.132226 1.486665 2.409198 2.363505 0.000000 2.970560 6.447905 4.084080 6.363064 7.091336 6.700714 4.491055 2.361296 1.509371 2.378133 1.432586 0.000000 5.143826 4.103833 7.281892 4.426598 4.638520 3.022167 1.419225 1.424003 3.743892 2.453453 2.668624 3.766275 0.000000 3.548896 2.784774 7.835259 7.226862 7.341339 5.366640 4.288521 2.483173 2.612321 1.402102 3.708465 3.751913 2.869504 0.000000 5.131179 7.269867 4.111179 4.198109 5.216219 5.648356 3.292154 2.667009 3.738094 3.761545 1.415923 2.448542 3.431185 5.067103 0.000000 3.553295 7.826963 2.790444 7.015787 7.878664 7.906440 5.606011 3.704806 2.614916 3.753311 2.482649 1.402094 5.068647 5.094853 2.858456 0.000000 5.499987 2.773587 8.540984 5.455245 5.360491 2.907666 2.477475 2.459182 4.308361 2.810344 3.905889 4.758155 1.422881 2.474490 4.825354 6.138045 0.000000 4.815285 1.817719 8.747001 6.751363 6.670525 4.255568 3.748048 2.809991 3.844954 2.395603 4.270945 4.719984 2.439295 1.410034 5.458104 6.116753 1.404814 0.000000 5.489607 8.523929 2.788195 5.111028 6.228987 7.031507 4.689050 3.898952 4.302354 4.751079 2.450455 2.805814 4.818975 6.132176 1.415166 2.465750 6.190219 6.706476 0.000000 4.820326 8.746651 1.818652 6.451984 7.474285 8.020664 5.655947 4.279182 3.853080 4.729346 2.819721 2.405100 5.469172 6.125503 2.442422 1.410495 6.722769 6.963776 1.408752 0.000000 7.532662 5.588149 8.631770 2.859081 2.793567 1.264019 1.380905 3.773198 6.177234 4.970519 4.506894 5.871895 2.521278 5.268428 4.524633 6.972412 3.020057 4.421734 5.873075 6.942966 0.000000 8.648009 7.118052 8.798711 1.886519 1.870983 2.404154 2.464748 4.884101 7.254144 6.212238 5.251758 6.680319 3.842416 6.685352 4.847969 7.584235 4.536437 5.929880 6.018260 7.270654 1.536637 0.000000 2.522911 5.663200 5.674996 8.100934 8.317400 7.465303 5.629452 3.228139 1.100734 2.208940 3.234037 2.210065 4.490802 2.975545 4.490656 2.983278 4.916955 4.285753 4.917577 4.297719 6.929510 8.016864 0.000000 3.409838 2.928811 8.308784 8.304213 8.404103 6.370202 5.381368 3.477448 2.908587 2.184575 4.544575 4.292507 3.962278 1.092940 5.946111 5.520348 3.463112 2.188456 6.891448 6.696705 6.341762 7.772719 2.992856 0.000000 6.026720 7.421835 4.926875 3.146379 4.292098 5.015907 2.770543 3.052427 4.628508 4.362415 2.219553 3.469961 3.359143 5.535577 1.094828 3.951292 4.778492 5.660689 2.139303 3.408606 3.806117 3.885629 5.407221 6.510835 0.000000 3.414363 8.299642 2.931246 8.098767 8.935244 8.864974 6.607175 4.539372 2.908235 4.292250 3.476919 2.181433 5.947650 5.517413 3.951920 1.093661 6.896141 6.686936 3.456602 2.185771 7.983493 8.653492 2.996751 5.743591 5.044459 0.000000 6.541554 2.903591 9.457484 5.425113 5.123286 2.173714 2.715567 3.447785 5.398458 3.901300 4.828784 5.790324 2.181095 3.459215 5.582881 7.151505 1.091004 2.177592 6.984792 7.641999 2.717677 4.235018 5.993837 4.359423 5.353556 7.947790 0.000000 6.531859 9.445625 2.909204 4.996149 6.231282 7.464999 5.207981 4.827477 5.395244 5.787458 3.443179 3.899259 5.581167 7.150522 2.180983 3.449767 6.990247 7.631071 1.093569 2.173130 6.243102 6.118337 5.997113 7.947295 2.451840 4.351081 7.694776 0.000000 6.287505 6.135989 6.596538 2.575426 3.290179 3.220855 1.021870 2.586826 4.838996 4.006190 2.735660 4.166150 2.083878 4.820196 2.496856 5.096339 3.370905 4.522110 3.834433 4.931411 2.038722 2.517533 5.640649 5.897045 1.800095 6.153269 3.724606 4.251125 0.000000 9.511741 7.537574 9.828596 2.441048 2.428425 2.538365 3.366180 5.812720 8.205887 7.089565 6.272769 7.697197 4.663981 7.435530 5.894123 8.626649 5.140948 6.544268 7.052094 8.315981 2.174849 1.095307 8.986944 8.506062 4.921697 9.692035 4.639545 7.109861 3.547045 0.000000 C15H8BrCl4NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.8825999999998 AuxInfo=1/0/N:19,15,16,14,17,20,18,11,12,10,13,8,9,22,21,1,3,2,4,5,7,6/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,22.1/rA:30BrClClClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s1;s8s9;s8;s9s11;s7s8;s10;s11;s12;s13;s2s14s17;s15;s3s16s19;s6s7;s4s5s21;s9;s14;s15;s16;s17;s19;s7;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1649390 0.1158082 0.0726330 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= 13366 NPrTT= 65087 LenC2= 11017 LenP2D= 33847. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 3.05D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 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= 248 249 249 250 250 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2558.43417670368 -2557.81463514079 0.619541562895 -2558.44342471944 -0.628789578648 -2558.70760270664 -0.264177987201 -2558.73472839869 -0.027125692056 -2558.75715735368 -0.022428954988 -2558.75899370913 -0.001836355448 -2558.75944534624 -0.000451637116 -2558.75946941761 -0.000024071370 -2558.75947230537 -0.000002887752 -2558.75947300549 -0.000000700122 -2558.75947339448 -0.000000388993 -2558.75947359869 -0.000000204212 -2558.75947363995 -0.000000041257 -2558.75947364331 -0.000000003359 -2558.75947364384 -0.000000000529 -2558.75947364391 -0.000000000073 -2558.75947364392 -0.000000000011 -2558.75947364 18 2.541302127090e+03 -1.032463319656e+04 3.081253049772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 239353 IEndB= 239353 NGot= 402653184 MDV= 402503102 LenX= 402503102 LenY= 402430300 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652611 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 1.77D-14 1.08D-09 XBig12= 8.14D+02 1.42D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.77D-14 1.08D-09 XBig12= 2.12D+02 2.82D+00. 90 vectors produced by pass 2 Test12= 1.77D-14 1.08D-09 XBig12= 1.31D+00 1.48D-01. 90 vectors produced by pass 3 Test12= 1.77D-14 1.08D-09 XBig12= 2.12D-03 4.05D-03. 89 vectors produced by pass 4 Test12= 1.77D-14 1.08D-09 XBig12= 8.85D-07 7.77D-05. 25 vectors produced by pass 5 Test12= 1.77D-14 1.08D-09 XBig12= 1.14D-10 1.25D-06. 3 vectors produced by pass 6 Test12= 1.77D-14 1.08D-09 XBig12= 2.43D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 478 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.764 29.346 327.850 -3.528 -1.604 123.507 582.056 72.278 639.186 -0.269 -7.596 223.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4216.800S 2018-03-27T04:06:29.000+02:00 -100.74292 -100.73680 -100.72153 -100.71745 -18.79016 -14.08748 -10.05834 -10.05137 -9.99807 -9.99288 -9.99186 -9.99023 -9.95958 -9.95746 -9.95577 -9.95564 -9.95111 -9.94782 -9.94751 -9.94271 -9.93942 -9.22147 -9.21526 -9.20051 -9.19644 -7.04732 -7.04171 -7.03365 -7.03334 -7.02731 -7.02666 -7.02637 -7.02234 -7.01255 -7.01208 -7.00849 -7.00794 -1.00396 -0.91395 -0.85763 -0.84482 -0.83038 -0.81312 -0.77863 -0.77707 -0.76881 -0.73342 -0.72311 -0.71977 -0.67785 -0.66412 -0.65714 -0.61858 -0.58925 -0.58142 -0.56398 -0.53866 -0.52243 -0.49332 -0.48038 -0.47464 -0.46031 -0.45445 -0.44040 -0.43912 -0.43060 -0.42881 -0.41491 -0.41309 -0.40475 -0.40068 -0.39158 -0.37139 -0.36965 -0.36474 -0.36042 -0.35235 -0.34173 -0.33376 -0.32131 -0.31307 -0.31084 -0.29944 -0.29373 -0.29244 -0.28656 -0.28231 -0.27007 -0.26193 -0.25808 -0.25491 -0.25287 -0.24069 -0.21963 -0.12246 -0.11720 -0.09289 -0.08664 -0.06355 -0.03847 -0.03585 -0.03389 -0.02973 -0.00263 0.02608 0.02973 0.03861 0.04433 0.06907 0.07353 0.08339 0.09946 0.10334 0.11287 0.11735 0.12146 0.12356 0.14025 0.15134 0.16072 0.16543 0.17258 0.17385 0.19312 0.19898 0.21854 0.22861 0.23081 0.23128 0.24505 0.24899 0.25574 0.26191 0.26777 0.27692 0.28176 0.28673 0.29308 0.30317 0.30786 0.30987 0.31772 0.32087 0.32230 0.33022 0.34143 0.34259 0.34771 0.35105 0.35682 0.36513 0.36627 0.38290 0.38796 0.39282 0.39527 0.40136 0.40553 0.41454 0.41620 0.42386 0.42873 0.43750 0.45408 0.47092 0.47323 0.48947 0.49241 0.49866 0.50232 0.51437 0.52043 0.53544 0.54641 0.55635 0.56041 0.56984 0.57616 0.58233 0.59378 0.60069 0.61821 0.61928 0.63215 0.65389 0.66568 0.67303 0.67602 0.68509 0.68998 0.69416 0.70821 0.71825 0.73651 0.74813 0.75883 0.76069 0.77006 0.78822 0.80302 0.82566 0.84230 0.88649 0.89062 0.90809 0.93653 0.94334 0.95613 0.96396 0.98001 0.99404 0.99651 1.01399 1.02562 1.06162 1.09070 1.10887 1.12111 1.13909 1.15675 1.18590 1.19375 1.22449 1.25608 1.30490 1.33616 1.35255 1.36572 1.42567 1.43440 1.65826 5.83791 5.85796 5.86010 5.86289 5.86427 5.87349 5.87991 5.88989 5.89131 5.89322 5.89706 5.90108 6.53841 8.60488 8.66143 8.80565 8.83373 22.23202 22.35951 22.40564 22.48364 22.51348 22.54117 22.55617 22.59564 22.62712 22.64665 22.67794 22.68935 22.71906 22.76451 22.78243 31.46800 41.50191 217.48081 217.53403 217.70410 217.74116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Cl Cl Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H 0.007251 -0.033519 -0.036287 0.009907 0.050275 -0.212922 -0.412899 -0.034087 -0.835966 0.386398 0.254041 0.339068 0.399242 -0.421167 -0.321296 -0.365220 -0.294206 -0.129455 -0.252103 -0.115342 0.355982 -0.740057 0.329672 0.283410 0.225002 0.282736 0.328472 0.262823 0.323452 0.366794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Cl Cl Cl Cl O N C C C C C C C C C C C C C C C 0.007251 -0.033519 -0.036287 0.009907 0.050275 -0.212922 -0.089447 -0.034087 -0.506295 0.386398 0.254041 0.339068 0.399242 -0.137757 -0.096294 -0.082484 0.034266 -0.129455 0.010720 -0.115342 0.355982 -0.373263 0.00000 -8.91253886e-02 -7.88602748e-01 -3.69877854e-01 3.07764198e+02 2.93458252e+01 3.27849702e+02 -3.52829617e+00 -1.60438382e+00 1.23507397e+02 -0.6582 -0.0030 -0.0026 -0.0025 2.6640 4.5700 13.6014 20.5305 39.4093 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5285 20.5149 39.3958 49.9961 56.5075 70.3594 76.0363 78.7356 123.7867 130.1134 154.8264 184.3333 202.3973 226.6888 234.4694 243.4054 257.8847 271.1735 285.4745 368.7915 383.1953 386.8806 403.4560 432.0217 458.7061 467.2827 549.7073 554.7914 567.3343 572.5512 587.5260 596.1875 640.3434 679.9728 683.6628 690.7379 699.3348 745.9200 750.6263 758.8774 767.2920 815.0314 867.8065 872.5848 887.2948 899.6796 920.3755 922.9852 938.8482 989.0378 1043.3999 1075.8072 1096.7586 1123.6312 1132.1874 1167.7166 1184.8656 1189.4854 1202.1929 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