Gaussian 09 GINC-KIMIK2032 CBGUSER 000230780 EM64L-G09RevD.01 4-Jan-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 275.48479999999984 0 1 AuxInfo=1/0/N:15,14,13,9,10,12,11,7,5,8,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3/rA:25BrClOC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s4;s5;s7;s1s6;s8s10;s7;s9;s13s14;s6;s9;s10;s11;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28806.inp" -scrdir="/scratch/" chk=000230780.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230780 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 79 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 11 8 6 25 5 6 8 7 9 11 16 10 13 12 14 17 12 18 19 20 21 15 22 15 23 24 1.9582 1.7236 1.4326 0.9811 1.441 1.5158 1.3769 1.4204 1.4321 1.5328 1.1221 1.4323 1.431 1.4249 1.3722 1.0928 1.3694 1.0906 1.1044 1.1068 1.091 1.3721 1.0898 1.4246 1.0899 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 4 4 7 3 3 3 4 4 11 5 5 10 2 2 4 5 5 14 7 7 12 1 1 1 6 6 19 8 8 10 7 7 15 9 9 15 13 13 14 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 6 8 8 7 9 9 4 11 16 11 16 16 10 13 13 4 12 12 14 17 17 12 18 18 6 19 20 19 20 20 10 21 21 15 22 22 15 23 23 14 24 24 111.1882 119.3064 118.6259 122.0673 119.2663 122.3851 118.3484 105.8968 111.5847 106.8417 110.3751 111.0373 110.9489 119.7549 119.591 120.6541 121.3768 116.1429 122.4755 120.9672 118.7117 120.3189 120.5164 118.7479 120.7357 110.7992 107.6213 107.1385 111.6275 111.6038 107.8414 119.3535 119.1462 121.5001 120.5914 118.5863 120.8223 120.4596 120.7713 118.769 120.0412 121.0542 118.9044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 9 9 4 4 7 7 3 3 3 4 4 4 16 16 16 5 5 13 13 5 5 10 10 2 2 4 4 5 5 17 17 7 7 18 18 7 7 22 22 9 9 23 23 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 6 6 6 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 4 11 16 7 9 7 9 3 11 16 3 11 16 2 12 2 12 10 13 10 13 14 17 14 17 1 19 20 1 19 20 1 19 20 12 18 12 18 15 22 15 22 10 21 10 21 15 23 15 23 8 21 8 21 14 24 14 24 13 24 13 24 -168.8917 -48.7606 72.6716 179.6744 -0.4977 -0.1266 179.7014 -133.7493 105.3329 -18.1357 46.0446 -74.8733 161.6581 -178.354 0.8169 1.8509 -178.9783 -0.5824 179.5075 179.5827 -0.3274 -179.4997 1.0443 0.3297 -179.1263 72.0021 -168.067 -47.3034 -170.5363 -50.6053 70.1583 -47.0164 72.9145 -166.3219 0.632 -179.3209 -179.4588 0.5883 0.0637 -179.9784 -179.8456 0.1122 178.4308 -1.7259 -0.7806 179.0627 -0.064 -179.9326 179.3833 -0.4853 0.032 -179.8075 179.984 0.1445 0.2081 -179.9643 -179.7488 0.0788 -0.2102 179.9585 179.661 -0.1703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 150 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 25 25 25 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= 6441 NPrTT= 31955 LenC2= 6041 LenP2D= 20383. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 3.32D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00523 0.01165 0.01357 0.01631 0.01689 0.01710 0.01818 0.01937 0.01968 0.02008 0.02059 0.02103 0.02113 0.02171 0.02194 0.02275 0.03558 0.04581 0.05527 0.05781 0.05897 0.07903 0.13820 0.15619 0.15985 0.16000 0.16000 0.16001 0.16007 0.16048 0.16237 0.16999 0.18181 0.21645 0.22049 0.22159 0.22551 0.22676 0.23652 0.24646 0.24899 0.26232 0.28393 0.30023 0.30975 0.31916 0.32985 0.33214 0.34571 0.34714 0.34759 0.34828 0.34849 0.34943 0.36232 0.38506 0.38991 0.39903 0.40539 0.40963 0.41243 0.42525 0.46769 0.48589 0.49759 0.51040 0.51893 0.56472 RFO step: Lambda=-2.19766110D-07. 1 2 3 0.00185167 0.00000148 0.00000000 0.00000126 0.00000037 0.00000037 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 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 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 3.86435 3.45739 2.76584 1.87885 2.75149 2.89160 2.65117 2.74686 2.71947 2.91289 2.08780 2.70405 2.70861 2.69279 2.64061 2.06617 2.62782 2.07065 2.07895 2.07505 2.06579 2.63484 2.07183 2.69897 2.06993 2.06915 1.88576 2.09827 2.04961 2.13526 2.08720 2.15225 2.04373 1.88893 1.97546 1.89733 1.92029 1.91166 1.86952 2.08696 2.09618 2.10004 2.14025 1.99104 2.15189 2.12144 2.10271 2.05904 2.10574 2.08156 2.09587 1.91589 1.82898 1.82674 1.95638 1.97136 1.95398 2.08451 2.08098 2.11768 2.11272 2.06769 2.10278 2.10882 2.08652 2.08784 2.08348 2.10527 2.09443 -2.97493 -0.84172 1.23323 3.12926 -0.01441 -0.02321 3.11630 -2.20310 1.91345 -0.13718 0.94992 -1.21671 3.01584 -3.10351 0.03450 0.02696 -3.11822 0.00068 -3.14043 -3.13896 0.00311 -3.14132 0.00127 -0.00176 3.14083 1.09547 3.12046 -0.93579 -3.07209 -1.04711 1.17983 -0.99547 1.02951 -3.02673 0.01253 -3.13473 -3.12954 0.00639 -0.00312 3.13918 3.13895 -0.00193 3.11621 -0.01980 -0.02208 3.12509 0.00032 -3.13915 3.14094 0.00147 -0.00261 3.13329 -3.13849 -0.00259 0.00161 -3.14104 -3.14071 -0.00017 -0.00020 -3.14074 3.13927 -0.00127 -0.00004 0.00004 0.00008 0.00007 -0.00011 0.00005 0.00004 0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00004 -0.00005 -0.00003 0.00000 -0.00007 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00005 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00008 -0.00005 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00006 -0.00004 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00004 -0.00005 -0.00005 -0.00002 0.00000 0.00006 -0.00002 0.00000 -0.00011 0.00004 0.00002 0.00006 0.00007 0.00001 0.00003 0.00007 0.00002 0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00011 0.00000 0.00002 0.00012 -0.00009 0.00000 0.00009 0.00002 -0.00010 0.00008 -0.00011 0.00001 0.00021 0.00025 -0.00002 -0.00034 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00013 0.00016 0.00000 -0.00006 0.00007 -0.00020 0.00021 -0.00013 -0.00002 0.00014 -0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00020 0.00045 0.00018 0.00032 0.00048 0.00061 0.00077 0.00055 0.00044 0.00072 0.00024 0.00013 0.00041 -0.00109 -0.00057 -0.00079 -0.00027 -0.00024 -0.00010 -0.00039 -0.00025 0.00006 0.00017 0.00022 0.00033 -0.00144 -0.00131 -0.00123 -0.00139 -0.00126 -0.00119 -0.00147 -0.00135 -0.00127 -0.00022 -0.00004 -0.00036 -0.00018 0.00010 0.00006 0.00024 0.00020 0.00061 0.00061 0.00012 0.00013 -0.00003 0.00001 -0.00014 -0.00010 0.00028 0.00028 0.00010 0.00010 0.00009 -0.00001 0.00013 0.00003 -0.00013 -0.00002 -0.00017 -0.00007 -0.00035 0.00002 0.00013 0.00014 -0.00011 0.00017 0.00007 0.00005 0.00002 0.00021 -0.00013 -0.00006 -0.00009 -0.00017 -0.00009 -0.00006 -0.00018 -0.00005 -0.00004 0.00004 0.00008 -0.00008 -0.00002 -0.00016 0.00000 -0.00003 -0.00013 0.00025 0.00001 -0.00027 -0.00001 0.00017 -0.00016 0.00058 -0.00008 -0.00039 -0.00020 0.00029 -0.00020 0.00000 0.00010 -0.00009 0.00023 -0.00016 -0.00007 0.00001 0.00025 -0.00025 -0.00004 0.00017 -0.00013 0.00016 0.00006 0.00007 -0.00010 -0.00006 -0.00011 0.00014 -0.00017 0.00004 0.00001 -0.00008 0.00007 0.00013 -0.00005 -0.00008 -0.00008 0.00013 -0.00005 0.00110 0.00121 0.00064 0.00145 0.00179 0.00084 0.00117 0.00011 -0.00005 0.00015 0.00076 0.00060 0.00079 -0.00065 -0.00068 -0.00128 -0.00131 -0.00038 -0.00028 -0.00069 -0.00059 0.00012 0.00044 0.00045 0.00076 -0.00158 -0.00146 -0.00174 -0.00103 -0.00091 -0.00119 -0.00091 -0.00079 -0.00107 -0.00029 -0.00010 -0.00039 -0.00020 0.00030 0.00010 0.00040 0.00020 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00013 -0.00031 -0.00018 0.00047 0.00051 0.00028 0.00032 0.00016 0.00007 0.00036 0.00028 -0.00031 -0.00022 -0.00045 -0.00036 -0.00029 0.00006 0.00008 0.00009 -0.00013 0.00017 0.00012 0.00003 0.00002 0.00009 -0.00009 -0.00004 -0.00003 -0.00009 -0.00008 -0.00003 -0.00012 -0.00003 -0.00002 0.00000 0.00007 -0.00006 -0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00016 0.00001 -0.00018 0.00001 0.00007 -0.00008 0.00047 -0.00007 -0.00018 0.00006 0.00027 -0.00054 0.00002 0.00006 -0.00008 0.00021 -0.00014 -0.00006 -0.00002 0.00012 -0.00010 -0.00005 0.00011 -0.00006 -0.00004 0.00028 -0.00005 -0.00012 0.00008 -0.00012 0.00011 -0.00013 0.00003 -0.00001 -0.00007 0.00008 0.00010 -0.00002 -0.00008 -0.00005 0.00011 -0.00006 0.00131 0.00167 0.00082 0.00177 0.00226 0.00145 0.00194 0.00066 0.00040 0.00087 0.00100 0.00073 0.00120 -0.00175 -0.00125 -0.00207 -0.00158 -0.00062 -0.00037 -0.00108 -0.00083 0.00018 0.00061 0.00066 0.00110 -0.00301 -0.00277 -0.00297 -0.00242 -0.00217 -0.00238 -0.00238 -0.00214 -0.00234 -0.00051 -0.00014 -0.00075 -0.00039 0.00039 0.00016 0.00064 0.00040 0.00061 0.00057 0.00015 0.00011 -0.00004 0.00014 -0.00046 -0.00028 0.00076 0.00079 0.00038 0.00042 0.00025 0.00006 0.00049 0.00030 -0.00044 -0.00025 -0.00061 -0.00043 3.86407 3.45745 2.76592 1.87894 2.75136 2.89177 2.65130 2.74689 2.71949 2.91298 2.08771 2.70401 2.70858 2.69269 2.64053 2.06614 2.62770 2.07062 2.07893 2.07505 2.06586 2.63478 2.07183 2.69891 2.06994 2.06913 1.88576 2.09843 2.04962 2.13508 2.08721 2.15232 2.04365 1.88940 1.97539 1.89715 1.92034 1.91193 1.86898 2.08698 2.09624 2.09996 2.14046 1.99089 2.15183 2.12142 2.10283 2.05894 2.10569 2.08167 2.09581 1.91585 1.82926 1.82669 1.95626 1.97144 1.95386 2.08461 2.08085 2.11771 2.11271 2.06761 2.10286 2.10892 2.08651 2.08775 2.08342 2.10539 2.09437 -2.97363 -0.84006 1.23405 3.13103 -0.01215 -0.02176 3.11824 -2.20244 1.91385 -0.13631 0.95092 -1.21597 3.01705 -3.10525 0.03325 0.02488 -3.11979 0.00006 -3.14080 -3.14004 0.00228 -3.14114 0.00188 -0.00110 -3.14126 1.09246 3.11769 -0.93876 -3.07451 -1.04928 1.17746 -0.99785 1.02738 -3.02907 0.01203 -3.13487 -3.13029 0.00600 -0.00273 3.13934 3.13960 -0.00152 3.11683 -0.01923 -0.02192 3.12521 0.00028 -3.13901 3.14048 0.00119 -0.00185 3.13408 -3.13810 -0.00217 0.00186 -3.14098 -3.14021 0.00013 -0.00064 -3.14099 3.13866 -0.00169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000026 0.007706 0.001852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.125019e-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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 11 8 6 25 5 6 8 7 9 11 16 10 13 12 14 17 12 18 19 20 21 15 22 15 23 24 2.0449 1.8296 1.4636 0.9942 1.456 1.5302 1.4029 1.4536 1.4391 1.5414 1.1048 1.4309 1.4333 1.425 1.3973 1.0934 1.3906 1.0957 1.1001 1.0981 1.0932 1.3943 1.0964 1.4282 1.0954 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 6 4 4 7 3 3 3 4 4 11 5 5 10 2 2 4 5 5 14 7 7 12 1 1 1 6 6 19 8 8 10 7 7 15 9 9 15 13 13 14 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 6 8 8 7 9 9 4 11 16 11 16 16 10 13 13 4 12 12 14 17 17 12 18 18 6 19 20 19 20 20 10 21 21 15 22 22 15 23 23 14 24 24 108.0462 120.222 117.4338 122.3412 119.588 123.315 117.0969 108.2279 113.1853 108.7092 110.0242 109.5301 107.1158 119.5741 120.1022 120.3237 122.6275 114.0781 123.2941 121.5497 120.4762 117.9741 120.6502 119.2645 120.0845 109.7723 104.7929 104.6645 112.0922 112.9504 111.9549 119.4334 119.2316 121.3342 121.0499 118.4698 120.4803 120.8267 119.549 119.6242 119.3744 120.6233 120.0023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 25 25 25 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 9 9 4 4 7 7 3 3 3 4 4 4 16 16 16 5 5 13 13 5 5 10 10 2 2 4 4 5 5 17 17 7 7 18 18 7 7 22 22 9 9 23 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 6 6 6 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 4 11 16 7 9 7 9 3 11 16 3 11 16 2 12 2 12 10 13 10 13 14 17 14 17 1 19 20 1 19 20 1 19 20 12 18 12 18 15 22 15 22 10 21 10 21 15 23 15 23 8 21 8 21 14 24 14 24 13 24 13 -170.4512 -48.2272 70.6589 179.2935 -0.8257 -1.3299 178.5509 -126.2284 109.6329 -7.8598 54.4265 -69.7122 172.7951 -177.8178 1.977 1.5446 -178.6606 0.0389 -179.9336 -179.8492 0.1783 -179.9846 0.0727 -0.101 -180.0438 62.7661 178.789 -53.6166 -176.0179 -59.9949 67.5994 -57.0362 58.9867 -173.4189 0.7182 -179.6066 -179.3094 0.3659 -0.1789 179.8618 179.8489 -0.1105 178.5458 -1.1346 -1.2649 179.0547 0.0186 -179.8601 179.9627 0.0841 -0.1495 179.524 -179.8221 -0.1485 0.0923 -179.9685 -179.9492 -0.0099 -0.0116 -179.9512 179.867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 275.48479999999984 AuxInfo=1/0/N:15,14,13,9,10,12,11,7,5,8,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3/rA:25BrClOC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s4;s5;s7;s1s6;s8s10;s7;s9;s13s14;s6;s9;s10;s11;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.949028 0.000000 3.348062 2.764632 0.000000 4.253994 2.708847 2.353590 0.000000 5.102385 4.034325 3.564018 1.441023 0.000000 2.883693 3.085024 1.432590 1.515759 2.551933 0.000000 6.433651 4.516662 4.703778 2.468853 1.420374 3.851867 0.000000 5.060252 1.723610 2.827222 1.376867 2.423516 2.531664 2.795210 0.000000 5.009477 5.226171 4.098233 2.517548 1.432086 2.952154 2.449498 3.750998 0.000000 6.986752 3.958003 4.936758 2.835731 2.467418 4.351438 1.432277 2.412214 3.764532 0.000000 1.958243 3.358604 2.453003 2.502925 3.491011 1.532754 4.695359 3.206500 3.820233 5.100134 0.000000 6.415478 2.676858 4.183967 2.456231 2.833096 3.855611 2.432822 1.424931 4.264284 1.369412 4.506711 0.000000 7.444206 5.947370 5.949503 3.778181 2.464295 5.016108 1.431036 4.226199 2.807082 2.487833 5.834526 3.738414 0.000000 6.223854 6.450908 5.440322 3.767836 2.440498 4.324251 2.813548 4.863753 1.372186 4.245816 5.118108 5.079065 2.422630 0.000000 7.358203 6.763293 6.250701 4.271927 2.831219 5.202928 2.434965 5.060703 2.427787 3.741784 6.007101 4.867456 1.372101 1.424567 0.000000 2.957501 4.169197 2.059859 2.185833 2.656983 1.122136 4.065187 3.434891 2.492467 4.864050 2.199641 4.626982 4.995119 3.797326 4.893978 0.000000 4.194289 5.333561 3.714558 2.741181 2.179172 2.564867 3.435410 4.106311 1.092818 4.641576 3.364898 4.908101 3.899854 2.142692 3.422839 1.781521 0.000000 8.057899 4.819379 5.992432 3.926264 3.446396 5.441924 2.177936 3.412034 4.625546 1.090610 6.157465 2.142733 2.700481 4.866078 4.067734 5.930370 5.581266 0.000000 2.522640 3.946507 3.404372 2.703709 3.324495 2.194710 4.426218 3.472464 3.543440 4.942148 1.104371 4.560340 5.422433 4.696569 5.533675 2.645803 3.211639 5.942123 0.000000 2.517354 2.722370 2.657405 2.859429 4.064214 2.196254 5.084399 3.071623 4.675653 5.187309 1.106790 4.350071 6.342903 5.976130 6.712836 3.120132 4.360791 6.201101 1.787066 0.000000 7.135137 2.780272 4.832373 3.425887 3.923576 4.707325 3.434386 2.176020 5.355070 2.151018 5.242705 1.091013 4.635743 6.149090 5.848071 5.569300 5.978519 2.496865 5.353956 4.885852 0.000000 8.448234 6.527725 6.838770 4.640800 3.442091 5.977187 2.174358 4.846006 3.896791 2.696801 6.765316 4.061210 1.089766 3.419589 2.145351 6.035774 4.989550 2.449612 6.335677 7.177459 4.777760 0.000000 6.501389 7.367087 6.079801 4.659354 3.434486 4.963414 3.903219 5.845040 2.144989 5.335471 5.681989 6.148745 3.397281 1.089878 2.170645 4.246760 2.481471 5.934467 5.240921 6.636049 7.224920 4.305513 0.000000 8.307724 7.837255 7.308597 5.360830 3.919991 6.258500 3.431275 6.127221 3.401128 4.632251 7.031959 5.842209 2.147181 2.171457 1.089062 5.881316 4.305201 4.776063 6.505663 7.762276 6.775108 2.492265 2.475503 0.000000 2.872527 3.377627 0.981083 3.229461 4.408229 2.007689 5.620002 3.719829 4.765210 5.892002 2.583930 5.107304 6.833295 6.108194 7.036910 2.422156 4.196981 6.953891 3.646778 2.764286 5.707049 7.755765 6.636800 8.077649 0.000000 0.5959546 0.2595473 0.1907036 -9.93092 -9.93069 -9.92571 -9.92068 -9.91933 -9.91522 -9.91442 -9.91421 -9.91326 -9.18603 -7.01145 -6.99826 -6.99678 -0.95138 -0.83710 -0.80289 -0.77545 -0.75200 -0.73257 -0.68628 -0.67781 -0.65176 -0.59055 -0.57919 -0.56214 -0.53631 -0.49497 -0.47068 -0.46234 -0.45524 -0.42902 -0.42008 -0.41180 -0.40066 -0.39139 -0.38054 -0.37454 -0.36594 -0.35953 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22.46273 22.52727 22.55984 22.56931 22.60672 22.63304 22.67685 22.69784 22.73223 22.77783 22.80931 41.51996 217.82573 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70454 -18.76054 -9.97762 -9.96587 -9.95603 -9.93092 -9.93069 -9.92571 -9.92068 -9.91933 -9.91522 -9.91442 -9.91421 -9.91326 -9.18603 -7.01145 -6.99826 -6.99678 -0.95138 -0.83710 -0.80289 -0.77545 -0.75200 -0.73257 -0.68628 -0.67781 -0.65176 -0.59055 -0.57919 -0.56214 -0.53631 -0.49497 -0.47068 -0.46234 -0.45524 -0.42902 -0.42008 -0.41180 -0.40066 -0.39139 -0.38054 -0.37454 -0.36594 -0.35953 -0.34394 -0.33249 -0.31583 -0.31011 -0.29377 -0.28418 -0.27042 -0.26663 -0.25598 -0.25136 -0.22870 -0.21657 -0.20679 -0.08243 -0.05218 -0.04686 -0.01920 0.02077 0.02776 0.03119 0.03848 0.05569 0.06943 0.09647 0.10730 0.11200 0.11938 0.12298 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21232 0.77061 1.18443 1.13488 1.34908 0.38665 0.33864 0.54516 0.02214 0.02541 0.02209 0.74382 1.22404 0.97452 1.00938 1.09073 0.91917 1.78670 1.80014 1.80216 0.22806 0.22711 0.22741 0.72537 0.89553 0.91555 0.59913 0.85657 0.94696 1.13229 0.85950 0.94084 0.91434 1.04211 1.21778 1.20366 0.24557 0.44222 0.42891 1.17428 0.81379 0.75037 0.34162 0.90720 0.90297 0.81115 -0.18993 -0.23312 0.18311 1.17431 0.81372 0.75138 0.48939 0.91551 0.92380 0.78408 -0.10160 -0.09874 0.20335 1.17439 0.81396 0.73849 0.60789 0.83630 0.91084 0.82139 0.04758 0.18235 0.07316 1.17431 0.81379 0.75558 0.42723 0.92531 0.91953 0.78147 -0.23115 -0.18008 0.19031 1.17434 0.81377 0.74261 0.72734 0.82020 0.94374 0.83989 0.02774 0.04281 0.25077 1.17433 0.81395 0.75163 0.53575 0.94711 0.91494 0.77344 0.12009 0.09110 0.24342 1.17436 0.81396 0.75424 0.55368 0.94596 0.92003 0.76170 0.19021 0.10805 0.23583 1.17442 0.81409 0.72565 0.82471 0.85018 0.84239 0.92258 0.22206 0.21171 0.16802 1.17435 0.81401 0.75201 0.51022 0.91728 0.93818 0.77739 -0.01555 0.15579 0.22653 1.17435 0.81397 0.75385 0.54120 0.92337 0.94094 0.76424 0.11509 0.16097 0.24320 1.17438 0.81408 0.75451 0.52951 0.92424 0.93975 0.75823 -0.01155 0.15714 0.23447 1.17437 0.81412 0.75426 0.52445 0.93739 0.92485 0.76278 0.13298 -0.01412 0.23129 0.51322 0.24604 0.51876 0.26396 0.51723 0.23522 0.50757 0.18903 0.50250 0.18493 0.51340 0.22940 0.51877 0.23502 0.51823 0.24615 0.51860 0.24571 0.48712 0.15754 -2.5315 0.3668 0.9707 2.7359 -98.1598 -98.6593 -108.3539 0.6126 -1.1842 -4.7416 3.5645 3.0650 -6.6295 0.6126 -1.1842 -4.7416 -197.0181 -46.6877 -24.2858 -81.7606 -15.5844 -18.7437 -44.9475 -10.7812 -14.2847 -5.9836 -3563.1920 -1850.4820 -315.0685 -211.9386 -192.9021 -189.1470 -53.8291 -107.9650 -13.5729 -928.9911 -701.8728 -393.1950 -53.8369 -52.0297 -52.1972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.48479999999984 AuxInfo=1/0/N:15,14,13,9,10,12,11,7,5,8,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3/rA:25BrClOC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s4;s5;s7;s1s6;s8s10;s7;s9;s13s14;s6;s9;s10;s11;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.953969 0.000000 3.322136 3.061385 0.000000 4.346470 2.843145 2.425835 0.000000 5.284014 4.169986 3.603610 1.456025 0.000000 2.947940 3.217780 1.463620 1.530169 2.589271 0.000000 6.638490 4.644360 4.786053 2.514542 1.453576 3.918564 0.000000 5.111249 1.829574 2.986595 1.402940 2.443461 2.570309 2.820322 0.000000 5.283193 5.389969 4.118866 2.548070 1.439081 3.019067 2.467685 3.789305 0.000000 7.131079 4.056005 5.053117 2.878813 2.492696 4.408922 1.430921 2.431405 3.782153 0.000000 2.044927 3.369440 2.508916 2.516489 3.562822 1.541432 4.785988 3.193685 3.953951 5.151735 0.000000 6.487431 2.739550 4.325185 2.488686 2.858092 3.897593 2.451541 1.424962 4.294996 1.390583 4.509962 0.000000 7.699322 6.076615 6.013140 3.826362 2.501446 5.090687 1.433336 4.253615 2.828256 2.484555 5.953341 3.757871 0.000000 6.553924 6.629252 5.475321 3.823194 2.475458 4.416362 2.834207 4.917453 1.397349 4.265104 5.287613 5.120347 2.436700 0.000000 7.673668 6.931884 6.306312 4.337782 2.882217 5.298437 2.461727 5.115631 2.457200 3.764119 6.168814 4.912847 1.394297 1.428231 0.000000 3.025237 4.309536 2.097662 2.166184 2.645979 1.104818 4.093199 3.458433 2.507069 4.891654 2.144536 4.651860 5.031237 3.844037 4.945218 0.000000 4.513993 5.551527 3.764151 2.806777 2.205100 2.676275 3.471895 4.190724 1.093373 4.687359 3.545314 4.976132 3.920849 2.140413 3.433063 1.836672 0.000000 8.209079 4.896839 6.111321 3.974538 3.483174 5.504616 2.186576 3.429658 4.652420 1.095742 6.213130 2.159162 2.704914 4.891223 4.095358 5.967180 5.630522 0.000000 2.557504 4.043534 3.464053 2.790417 3.469467 2.204964 4.616839 3.556250 3.704934 5.110262 1.100133 4.680049 5.637198 4.902110 5.764425 2.498965 3.358285 6.121807 0.000000 2.554290 2.678877 2.774874 2.863429 4.112380 2.213995 5.144839 3.037261 4.780424 5.211192 1.098069 4.325564 6.426725 6.113212 6.840828 3.086177 4.518307 6.224228 1.821909 0.000000 7.171029 2.798604 4.995219 3.459663 3.950757 4.748789 3.451707 2.178747 5.388080 2.170201 5.226552 1.093169 4.651876 6.190185 5.890899 5.600661 6.051668 2.508375 5.456396 4.839879 0.000000 8.697733 6.641895 6.913252 4.692970 3.484749 6.053955 2.180525 4.871306 3.924546 2.692131 6.879722 4.078513 1.096368 3.438238 2.167231 6.078082 5.017216 2.447416 6.557940 7.254841 4.789065 0.000000 6.844839 7.544045 6.085147 4.704767 3.462383 5.042301 3.929566 5.896199 2.159187 5.360459 5.851075 6.191617 3.426139 1.095361 2.187757 4.281157 2.450451 5.968539 5.422532 6.775666 7.268515 4.341627 0.000000 8.654555 8.006324 7.366017 5.432720 3.977080 6.364395 3.457329 6.183715 3.443894 4.650109 7.211002 5.885217 2.167562 2.191505 1.094946 5.947495 4.324475 4.795505 6.751940 7.904665 6.813232 2.508179 2.517191 0.000000 2.744942 3.672273 0.994247 3.283206 4.431658 2.008060 5.693205 3.870988 4.762753 6.007012 2.602679 5.250531 6.885922 6.119855 7.074079 2.419371 4.214629 7.074709 3.626614 2.880639 5.880926 7.822640 6.612123 8.116775 0.000000 0.5975136 0.2422507 0.1818905 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6441 NPrTT= 31955 LenC2= 6019 LenP2D= 20215. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 3.58D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1010.88058192542 -1010.93527900246 -0.054697077036 -1011.10516548301 -0.169886480552 -1011.11030284628 -0.005137363265 -1011.12227564592 -0.011972799647 -1011.12306742712 -0.000791781199 -1011.12310052615 -0.000033099029 -1011.12310695016 -0.000006424008 -1011.12310809529 -0.000001145127 -1011.12310818176 -0.000000086476 -1011.12310819640 -0.000000014635 -1011.12310819738 -0.000000000978 -1011.12310819747 -0.000000000100 -1011.12310819750 -0.000000000024 -1011.12310820 14 9.989507815444e+02 -4.424634849856e+03 1.387597034489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 939524096 MDV= 809633121 LenX= 809633121 LenY= 809600639 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.95964291e-01 1.44324178e-01 3.81899125e-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 35 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015445846 0.015503917 -0.001848126 0.039970714 -0.028053878 0.006125041 0.007475514 -0.008354878 -0.019749519 -0.006952840 0.019106024 -0.003229952 0.010922448 0.006642273 -0.001041284 -0.002330313 0.007749111 -0.004999423 -0.014593832 -0.010841989 0.002875903 -0.025929724 -0.000863213 0.002753564 0.017317467 -0.002656936 -0.000846799 -0.015354015 0.006858160 -0.000086829 -0.015618012 -0.013202684 0.014698784 0.010566768 -0.006305618 -0.000844266 0.003363436 -0.015649335 0.002130194 -0.014887041 0.008210725 -0.000195458 -0.006570581 0.015697262 -0.001938180 0.001691179 -0.006470222 0.010984491 -0.002876131 0.002975444 0.000707558 -0.002477318 -0.002408400 0.000735959 0.001127657 0.003239725 -0.002404323 -0.001088765 0.002931436 -0.004066636 0.000873554 -0.001701053 0.000482732 -0.003344130 -0.002829193 0.000668896 0.000366570 0.003779051 -0.000805462 -0.004289719 0.000665646 0.000233770 0.007191269 0.005978627 -0.000340634 0.039970714 0.010147585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1011.13695203767 -1011.13703094821 -0.000078910540 -1011.13703027656 0.000000671641 -1011.13703148393 -0.000001207369 -1011.13703160879 -0.000000124854 -1011.13703164561 -0.000000036826 -1011.13703164655 -0.000000000939 -1011.13703164663 -0.000000000081 -1011.13703164667 -0.000000000034 -1011.13703165 9 9.982063235576e+02 -4.384969083287e+03 1.368118436214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 939524096 MDV= 809633121 LenX= 809633121 LenY= 809600639 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21411 0.76868 1.13996 1.17471 1.33884 0.37047 0.39647 0.55670 0.02216 0.02698 0.02241 0.74384 1.22401 0.97483 1.00979 1.09145 0.92637 1.78632 1.79877 1.80232 0.22856 0.22751 0.22767 0.71423 0.87394 0.91421 0.64870 0.87211 0.96672 1.13237 0.85943 0.94641 0.92697 1.05605 1.22399 1.15359 0.26564 0.44549 0.41258 1.17434 0.81383 0.74962 0.39475 0.89788 0.88968 0.80542 -0.21054 -0.21901 0.19021 1.17436 0.81376 0.74966 0.52171 0.90148 0.91545 0.77980 -0.12130 -0.09993 0.20822 1.17440 0.81397 0.73562 0.62129 0.83794 0.92388 0.79808 0.05334 0.18559 0.05224 1.17435 0.81382 0.75535 0.43956 0.91778 0.91392 0.77764 -0.24007 -0.17294 0.19329 1.17449 0.81377 0.74113 0.76019 0.77828 0.92229 0.82811 0.04100 0.01059 0.24741 1.17436 0.81398 0.75099 0.55682 0.93755 0.91146 0.76880 0.12988 0.09363 0.24601 1.17438 0.81398 0.75420 0.56952 0.93795 0.91813 0.75760 0.19110 0.10335 0.23701 1.17451 0.81406 0.73258 0.81870 0.80599 0.85237 0.91646 0.20175 0.25219 0.15479 1.17437 0.81404 0.75274 0.52178 0.90856 0.93823 0.77454 -0.02057 0.15464 0.22955 1.17438 0.81399 0.75325 0.55831 0.91876 0.93319 0.76055 0.10587 0.16241 0.24553 1.17441 0.81410 0.75508 0.53623 0.91483 0.93559 0.75317 -0.01112 0.14896 0.23853 1.17441 0.81414 0.75450 0.53632 0.93564 0.91548 0.75665 0.12919 -0.00665 0.23358 0.52040 0.24415 0.51819 0.26049 0.51445 0.23852 0.50844 0.19566 0.50531 0.17546 0.51145 0.22863 0.51560 0.24031 0.51551 0.25185 0.51539 0.24969 0.48184 0.16632 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 Br Cl O C C C C C C C C C C C C H H H H H H H H H H -0.031477 -0.031326 -0.422526 0.513818 0.156782 -0.196356 0.427304 -0.317269 -0.383487 -0.457222 -0.723407 -0.247873 -0.426250 -0.259786 -0.243259 0.235443 0.221313 0.247024 0.295906 0.319239 0.259915 0.244083 0.232643 0.234922 0.351845 0.00000 -1.37307692e+00 2.09593535e-01 4.80169030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4900 0.5327 1.2205 3.7354 -100.7016 -97.8423 -109.3628 0.8454 -0.6956 -4.7588 1.9339 4.7933 -6.7272 0.8454 -0.6956 -4.7588 -229.0708 -36.5461 -23.2611 -87.9423 -13.3894 -19.8482 -49.6987 -7.3495 -13.6451 -5.9186 -3898.8249 -1825.8794 -328.5924 -211.4939 -209.8348 -185.2038 -28.0302 -122.2368 16.8278 -975.5062 -757.7204 -389.9775 -52.1210 -56.9355 -47.5722 0 -1011.1370316 9.08E-9 4.07E-5 1.4378316,3.5636876,-5.0015193,0.6285637,-0.5171269,-3.538039 C01 [X(C12H10Br1Cl1O1)] -1.3730769 0.2095935 0.480169 @ -0.000020050 -0.000050636 0.000009121 0.000022062 -0.000052741 -0.000027525 0.000039977 -0.000000949 -0.000061920 -0.000172919 0.000062632 0.000047522 0.000105374 -0.000013476 0.000004836 -0.000106882 -0.000035921 0.000032226 -0.000049393 0.000006503 -0.000001983 -0.000023431 -0.000031912 0.000020086 0.000025348 -0.000027797 -0.000013530 0.000017835 -0.000010824 -0.000007520 0.000052250 0.000094560 0.000032874 -0.000052820 0.000097578 -0.000013934 0.000028444 0.000011603 -0.000003225 -0.000006946 -0.000064103 0.000018120 0.000010752 0.000024371 -0.000014523 0.000036090 -0.000016029 0.000013648 -0.000019350 0.000020924 -0.000009316 0.000023351 -0.000008004 -0.000006287 0.000000419 -0.000011643 -0.000007590 -0.000021124 -0.000019401 0.000001259 0.000013177 -0.000026768 -0.000020003 0.000010036 -0.000003228 -0.000015051 0.000008445 0.000005404 -0.000001138 0.000015123 0.000011708 0.000002495 0.000064231 0.000038150 0.000021356 275.48479999999984 AuxInfo=1/0/N:15,14,13,9,10,12,11,7,5,8,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3/rA:25BrClOC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s4;s5;s7;s1s6;s8s10;s7;s9;s13s14;s6;s9;s10;s11;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000230780 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10BrClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.48479999999984 0 1 AuxInfo=1/0/N:15,14,13,9,10,12,11,7,5,8,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3/rA:25BrClOC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s4;s5;s7;s1s6;s8s10;s7;s9;s13s14;s6;s9;s10;s11;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14766.inp" -scrdir="/scratch/" chk=000230780-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 000230780 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 79 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000275 0.000063 0.025778 0.009126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.247688e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1007.5072946634 179 407 179 57 57 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 25 25 25 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 0 275.48479999999984 AuxInfo=1/0/N:15,14,13,9,10,12,11,7,5,8,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3/rA:25BrClOC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s4;s5;s7;s1s6;s8s10;s7;s9;s13s14;s6;s9;s10;s11;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.953968 0.000000 3.322136 3.061385 0.000000 4.346470 2.843145 2.425835 0.000000 5.284014 4.169986 3.603609 1.456025 0.000000 2.947940 3.217780 1.463620 1.530169 2.589271 0.000000 6.638490 4.644361 4.786053 2.514542 1.453576 3.918565 0.000000 5.111249 1.829574 2.986594 1.402940 2.443461 2.570310 2.820323 0.000000 5.283193 5.389968 4.118866 2.548070 1.439081 3.019067 2.467684 3.789304 0.000000 7.131079 4.056006 5.053117 2.878813 2.492696 4.408923 1.430921 2.431405 3.782152 0.000000 2.044927 3.369440 2.508915 2.516489 3.562821 1.541432 4.785988 3.193685 3.953951 5.151735 0.000000 6.487432 2.739551 4.325185 2.488687 2.858093 3.897594 2.451541 1.424963 4.294996 1.390583 4.509962 0.000000 7.699322 6.076615 6.013140 3.826362 2.501446 5.090688 1.433335 4.253615 2.828256 2.484554 5.953341 3.757871 0.000000 6.553924 6.629253 5.475321 3.823195 2.475458 4.416362 2.834206 4.917453 1.397350 4.265104 5.287613 5.120347 2.436700 0.000000 7.673668 6.931884 6.306312 4.337782 2.882217 5.298438 2.461727 5.115631 2.457200 3.764118 6.168814 4.912848 1.394297 1.428231 0.000000 3.025237 4.309536 2.097662 2.166184 2.645978 1.104817 4.093199 3.458432 2.507069 4.891654 2.144536 4.651860 5.031237 3.844037 4.945218 0.000000 4.513993 5.551528 3.764150 2.806778 2.205100 2.676275 3.471895 4.190724 1.093373 4.687359 3.545314 4.976133 3.920850 2.140414 3.433064 1.836672 0.000000 8.209079 4.896839 6.111321 3.974537 3.483173 5.504616 2.186575 3.429658 4.652419 1.095741 6.213129 2.159161 2.704914 4.891222 4.095358 5.967179 5.630521 0.000000 2.557504 4.043533 3.464053 2.790417 3.469467 2.204964 4.616839 3.556250 3.704934 5.110262 1.100133 4.680049 5.637198 4.902110 5.764426 2.498964 3.358285 6.121806 0.000000 2.554290 2.678876 2.774873 2.863429 4.112380 2.213995 5.144839 3.037261 4.780424 5.211193 1.098069 4.325564 6.426726 6.113212 6.840828 3.086177 4.518307 6.224227 1.821909 0.000000 7.171028 2.798603 4.995218 3.459662 3.950757 4.748789 3.451707 2.178746 5.388079 2.170202 5.226551 1.093168 4.651876 6.190185 5.890899 5.600660 6.051668 2.508375 5.456395 4.839879 0.000000 8.697733 6.641896 6.913252 4.692970 3.484750 6.053956 2.180525 4.871307 3.924546 2.692131 6.879721 4.078513 1.096368 3.438238 2.167231 6.078082 5.017216 2.447416 6.557940 7.254841 4.789065 0.000000 6.844839 7.544046 6.085147 4.704768 3.462383 5.042301 3.929566 5.896199 2.159187 5.360458 5.851075 6.191617 3.426139 1.095361 2.187757 4.281158 2.450451 5.968539 5.422532 6.775667 7.268514 4.341627 0.000000 8.654555 8.006324 7.366017 5.432721 3.977080 6.364395 3.457329 6.183715 3.443894 4.650109 7.211002 5.885217 2.167562 2.191505 1.094946 5.947495 4.324476 4.795504 6.751940 7.904666 6.813232 2.508179 2.517191 0.000000 2.744941 3.672273 0.994247 3.283206 4.431658 2.008060 5.693206 3.870987 4.762753 6.007012 2.602679 5.250531 6.885922 6.119856 7.074079 2.419371 4.214629 7.074709 3.626613 2.880638 5.880926 7.822641 6.612123 8.116776 0.000000 C12H10BrClO 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 0 275.48479999999984 AuxInfo=1/0/N:15,14,13,9,10,12,11,7,5,8,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3/rA:25BrClOC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s4;s5;s7;s1s6;s8s10;s7;s9;s13s14;s6;s9;s10;s11;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.5975137 0.2422507 0.1818905 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= 6441 NPrTT= 31955 LenC2= 6019 LenP2D= 20215. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 3.58D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1010.91543656288 -1010.95776705820 -0.042330495314 -1011.11985958653 -0.162092528331 -1011.12349524201 -0.003635655485 -1011.13608944967 -0.012594207657 -1011.13699260863 -0.000903158960 -1011.13704040001 -0.000047791379 -1011.13704717463 -0.000006774625 -1011.13704826600 -0.000001091369 -1011.13704830977 -0.000000043763 -1011.13704834410 -0.000000034329 -1011.13704834568 -0.000000001582 -1011.13704834588 -0.000000000199 -1011.13704834588 -0.000000000008 -1011.13704835 14 9.982063083341e+02 -4.384969070710e+03 1.368118419367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=132807178. IVT= 117163 IEndB= 117163 NGot= 402653184 MDV= 272761917 LenX= 272761917 LenY= 272729435 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652751 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=132697701. 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 5.11D+02 1.16D+01. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 1.04D+02 2.42D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 6.53D-01 1.07D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 3.26D-04 1.49D-03. 59 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 7.28D-08 3.01D-05. 12 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 1.22D-11 2.54D-07. 2 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 1.99D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 375 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.719 15.605 191.066 12.302 -7.828 76.769 409.609 34.841 412.703 36.678 -24.201 122.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1311.900S Thu Jan 4 01:04:21 2018 -100.70677 -18.76456 -9.98148 -9.97870 -9.96171 -9.94462 -9.94269 -9.93499 -9.92865 -9.92762 -9.92303 -9.92255 -9.92220 -9.92143 -9.18586 -7.01171 -6.99816 -6.99718 -0.93935 -0.82483 -0.79168 -0.76286 -0.74823 -0.73230 -0.68798 -0.68027 -0.65520 -0.59130 -0.57979 -0.56521 -0.53509 -0.49209 -0.47265 -0.46126 -0.45503 -0.42861 -0.41979 -0.41184 -0.40132 -0.39186 -0.37903 -0.37234 -0.36451 -0.35682 -0.34232 -0.32679 -0.31960 -0.31292 -0.29301 -0.28413 -0.27266 -0.26859 -0.25815 -0.25183 -0.23253 -0.22311 -0.21042 -0.09295 -0.06470 -0.05936 -0.02835 -0.02183 0.02731 0.03112 0.03262 0.05102 0.06725 0.09192 0.10200 0.10532 0.11378 0.11877 0.11999 0.13018 0.13580 0.14769 0.15297 0.16130 0.18220 0.19170 0.19884 0.21243 0.22277 0.23207 0.23789 0.24123 0.24847 0.25749 0.27479 0.28751 0.30153 0.30817 0.31971 0.32907 0.33441 0.34063 0.34997 0.35382 0.35809 0.36660 0.37151 0.37473 0.38279 0.38698 0.39055 0.40227 0.40419 0.41220 0.41970 0.42359 0.43421 0.44972 0.45485 0.46592 0.47121 0.48999 0.50535 0.52958 0.53884 0.55856 0.56995 0.57515 0.58044 0.61233 0.62422 0.64165 0.66028 0.67562 0.69154 0.70451 0.72662 0.76831 0.80266 0.80876 0.82143 0.86801 0.88912 0.90947 0.92982 0.93393 0.96155 0.97287 0.97530 0.99429 1.01639 1.02610 1.08182 1.09239 1.12826 1.15386 1.16928 1.18081 1.20973 1.22400 1.24711 1.28135 1.38838 1.40472 1.45787 1.68183 5.89121 5.91185 5.95170 6.60922 8.84837 22.25556 22.45667 22.52176 22.55582 22.56465 22.59209 22.62703 22.66033 22.67506 22.71852 22.75354 22.77967 41.50855 217.75371 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 Br Cl O C C C C C C C C C C C C H H H H H H H H H H -0.031487 -0.031324 -0.422542 0.513568 0.156786 -0.196282 0.427241 -0.317045 -0.383479 -0.457183 -0.723460 -0.247827 -0.426293 -0.259786 -0.243243 0.235420 0.221331 0.247027 0.295903 0.319256 0.259924 0.244085 0.232647 0.234920 0.351842 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 Br Cl O C C C C C C C C C C C C -0.031487 -0.031324 -0.070700 0.513568 0.156786 0.039138 0.427241 -0.317045 -0.162148 -0.210156 -0.108301 0.012097 -0.182208 -0.027139 -0.008322 0.00000 -1.21741666e+00 -5.81750192e-01 -5.82492788e-01 2.25718553e+02 1.56054182e+01 1.91065771e+02 1.23020743e+01 -7.82847227e+00 7.67690022e+01 -6.7187 -5.2310 -0.0024 -0.0023 -0.0021 2.9080 37.4528 47.5703 68.2572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3961 47.5401 68.2433 110.4332 138.7814 151.5520 195.4829 222.1727 240.9939 265.7575 315.8364 332.8318 346.6063 412.8383 426.2760 472.6865 511.4413 515.5280 539.7715 577.8632 601.3212 643.9411 677.2148 745.3882 752.6039 791.4055 814.6624 822.0009 830.5754 857.2952 878.6638 954.6729 959.7201 973.4836 994.1423 1021.4167 1038.0403 1047.6807 1110.9527 1146.1800 1152.9572 1179.1539 1185.7509 1217.0491 1236.1032 1246.4471 1271.8506 1314.2138 1323.3673 1385.4644 1403.3929 1414.7111 1424.5522 1428.8725 1446.3546 1513.1578 1578.6639 1591.8855 1627.2968 3019.0627 3068.2677 3126.5267 3137.3184 3138.6386 3155.8196 3167.1805 3169.5701 3174.5579 3505.9757 9.5112 5.3675 3.7193 5.7038 5.2575 11.4373 6.8131 4.6877 5.2692 7.0279 1.1140 6.6152 6.3152 3.6695 3.1515 3.6432 3.7885 4.9728 5.0471 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