Gaussian 09 GINC-KIMIK2103 CBGUSER 000148862 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 273.0505999999998 0 1 AuxInfo=1/0/N:18,16,10,12,14,15,9,17,6,13,8,11,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29ClClOONC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s4;s5s7;s6s7;s6;s3;s8s10;s1s11;s11;s13;s14;s2s15s16;s4;s9;s10;s12;s14;s15;s16;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24052.inp" -scrdir="/scratch/" chk=000148862.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000148862 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 16 18 18 18 13 17 6 11 7 18 8 25 26 9 10 8 9 12 19 12 20 13 14 21 15 16 22 17 23 17 24 27 28 29 1.7251 1.7211 1.361 1.3848 1.3631 1.4259 1.4119 1.0113 1.0113 1.3949 1.3949 1.3949 1.395 1.3949 1.0871 1.3948 1.0866 1.384 1.3846 1.087 1.395 1.3948 1.0861 1.3948 1.088 1.3949 1.0871 1.0945 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 8 25 3 3 9 4 4 8 5 5 7 6 6 7 6 6 12 3 3 13 8 8 10 1 1 11 11 11 16 13 13 17 14 14 17 2 2 15 4 4 4 27 27 28 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 18 25 26 26 9 10 10 8 9 9 7 12 12 7 19 19 12 20 20 13 14 14 10 21 21 11 15 15 16 22 22 17 23 23 17 24 24 15 16 16 27 28 29 28 29 29 117.7005 116.9962 119.908 120.0947 119.9868 119.9887 120.0121 119.9991 120.8797 119.1243 119.996 120.5825 119.4105 120.007 119.9956 121.2453 118.7493 120.006 120.3125 119.6815 120.4675 117.9863 121.5462 119.9964 120.7401 119.2636 121.7134 119.0504 119.2361 119.2168 121.6084 119.1709 119.9911 120.0748 119.934 120.0019 119.1909 120.807 120.044 119.9482 120.0078 110.8843 110.3914 108.2477 110.0078 108.6252 108.6179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 18 18 7 7 7 25 25 26 26 3 3 10 10 3 3 9 9 4 4 9 9 4 4 8 8 5 5 7 7 6 6 20 20 3 3 14 14 3 3 13 13 1 1 11 11 11 11 22 22 13 13 23 23 14 14 24 24 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 11 11 7 7 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 10 13 14 8 9 27 28 29 7 12 7 12 7 19 7 19 12 20 12 20 5 12 5 12 6 19 6 19 10 21 10 21 8 21 8 21 1 15 1 15 16 22 16 22 17 23 17 23 17 24 17 24 2 16 2 16 2 15 2 15 -44.9253 134.9936 119.9988 -60.042 -90.0034 89.9311 59.0263 -63.1497 178.0868 -0.995 178.9836 -179.8162 0.1625 179.9229 -1.2347 0.004 178.8464 -179.9228 0.0361 -0.0038 179.955 -0.0759 179.9456 179.9901 0.0115 -179.943 1.1859 -0.0078 -178.879 -179.9902 0.0288 -0.0114 -179.9923 0.0076 179.9888 -179.9515 0.0297 0.0058 179.9693 -179.952 0.0116 -179.9659 -0.697 -0.0072 179.2618 179.9557 -0.048 -0.0088 179.9874 0.0 179.8672 -179.2869 0.5803 179.9469 0.0019 -0.0494 -179.9944 -179.9425 0.0026 0.1925 -179.8625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 9591 NPrTT= 47995 LenC2= 8281 LenP2D= 26585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.37D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00383 0.01012 0.01379 0.01546 0.01773 0.01996 0.02058 0.02115 0.02155 0.02159 0.02160 0.02167 0.02170 0.02192 0.02196 0.02224 0.02242 0.02252 0.02265 0.02295 0.02461 0.02555 0.02633 0.10070 0.10743 0.14536 0.15215 0.15439 0.15952 0.15982 0.16018 0.16022 0.16041 0.16083 0.16179 0.16457 0.17702 0.20455 0.22210 0.22608 0.22853 0.24229 0.24632 0.24779 0.24986 0.25113 0.25406 0.25959 0.28592 0.29260 0.32709 0.33809 0.34280 0.34415 0.34733 0.35068 0.35153 0.35171 0.35230 0.35325 0.36037 0.39441 0.42249 0.42587 0.42804 0.43158 0.43600 0.44586 0.45766 0.45806 0.46310 0.46458 0.46783 0.47101 0.47684 0.47897 0.49054 0.50224 0.54194 0.54946 RFO step: Lambda=-1.46691015D-09. 1 2 0.00107043 0.00000043 0.00000017 0.00000003 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 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 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 3.42556 3.44623 2.71150 2.64846 2.66380 2.76545 2.62691 1.92049 1.91729 2.67071 2.65470 2.71182 2.65831 2.68066 2.06556 2.67175 2.06745 2.68101 2.67672 2.07100 2.65841 2.66742 2.06670 2.66250 2.06494 2.65820 2.06600 2.09241 2.09187 2.07840 2.06968 2.04853 2.07437 2.11499 2.09348 2.05779 2.10086 2.12194 1.98289 2.18463 2.11566 2.06861 2.15262 2.06194 2.07334 2.07766 2.13207 2.07943 2.09436 2.10933 2.04655 2.16456 2.07202 2.11403 2.08110 2.08801 2.08774 2.07622 2.11923 2.10595 2.08126 2.09597 2.06695 2.09990 2.11634 2.07808 2.10050 2.10461 2.07372 2.08532 2.12415 1.93915 1.93808 1.84050 1.91339 1.91511 1.91644 -1.78965 1.42817 -3.07114 0.08191 3.12211 -0.01703 1.07761 -1.05690 -3.13175 -0.00880 3.12742 -3.12220 0.01402 -3.06537 0.06062 -0.00098 3.12502 3.06908 -0.06036 0.00657 -3.12287 0.00408 -3.13242 -3.13986 0.00683 3.13314 0.00765 -0.00583 -3.13132 -3.13733 -0.00594 -0.00110 3.13029 -0.00545 -3.13680 3.12388 -0.00747 0.00923 -3.13190 3.14000 -0.00113 3.13063 -0.01143 0.00064 -3.14142 -3.14075 0.00200 0.00037 -3.14006 0.00058 -3.14104 -3.14054 0.00102 -3.13925 0.00090 0.00117 3.14132 3.13876 -0.00137 -0.00280 3.14025 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00010 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00143 -0.00131 0.00046 0.00057 0.00004 0.00005 0.00003 0.00003 0.00004 0.00001 0.00000 0.00002 0.00002 0.00008 0.00010 -0.00002 -0.00001 -0.00008 -0.00007 0.00004 0.00005 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 -0.00003 0.00008 0.00009 -0.00002 -0.00001 -0.00009 -0.00007 0.00002 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00009 -0.00014 -0.00011 -0.00012 -0.00001 -0.00001 -0.00002 -0.00008 -0.00006 0.00010 0.00012 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00001 0.00000 -0.00001 0.00001 -0.00009 0.00010 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00140 -0.00130 0.00037 0.00043 -0.00006 -0.00007 0.00003 0.00003 0.00002 -0.00007 -0.00006 0.00012 0.00013 0.00007 0.00008 -0.00003 -0.00002 -0.00007 -0.00005 0.00004 0.00006 0.00003 0.00002 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00005 -0.00004 0.00006 0.00006 0.00001 0.00001 -0.00006 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 3.42557 3.44624 2.71146 2.64845 2.66381 2.76545 2.62692 1.92049 1.91729 2.67070 2.65471 2.71180 2.65831 2.68066 2.06556 2.67175 2.06745 2.68101 2.67672 2.07100 2.65842 2.66742 2.06670 2.66250 2.06494 2.65821 2.06600 2.09241 2.09187 2.07841 2.06979 2.04852 2.07436 2.11498 2.09350 2.05770 2.10096 2.12192 1.98290 2.18462 2.11567 2.06863 2.15262 2.06192 2.07335 2.07765 2.13207 2.07943 2.09438 2.10930 2.04654 2.16458 2.07201 2.11404 2.08111 2.08799 2.08774 2.07620 2.11924 2.10595 2.08128 2.09595 2.06694 2.09990 2.11635 2.07808 2.10049 2.10461 2.07372 2.08532 2.12415 1.93915 1.93808 1.84050 1.91340 1.91510 1.91644 -1.79105 1.42687 -3.07076 0.08234 3.12205 -0.01711 1.07763 -1.05687 -3.13173 -0.00887 3.12736 -3.12208 0.01415 -3.06530 0.06071 -0.00100 3.12500 3.06901 -0.06041 0.00661 -3.12281 0.00411 -3.13241 -3.13981 0.00686 3.13314 0.00764 -0.00584 -3.13133 -3.13736 -0.00598 -0.00111 3.13028 -0.00548 -3.13682 3.12384 -0.00751 0.00929 -3.13184 3.14001 -0.00112 3.13056 -0.01148 0.00063 -3.14141 -3.14077 0.00200 0.00037 -3.14005 0.00059 -3.14103 -3.14056 0.00102 -3.13923 0.00091 0.00117 3.14131 3.13875 -0.00138 -0.00282 3.14023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.004478 0.001070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.236855e-09 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 1 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 16 18 18 18 13 17 6 11 7 18 8 25 26 9 10 8 9 12 19 12 20 13 14 21 15 16 22 17 23 17 24 27 28 29 1.8127 1.8237 1.4349 1.4015 1.4096 1.4634 1.3901 1.0163 1.0146 1.4133 1.4048 1.435 1.4067 1.4185 1.093 1.4138 1.094 1.4187 1.4165 1.0959 1.4068 1.4115 1.0937 1.4089 1.0927 1.4067 1.0933 1.1073 1.107 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 8 25 3 3 9 4 4 8 5 5 7 6 6 7 6 6 12 3 3 13 8 8 10 1 1 11 11 11 16 13 13 17 14 14 17 2 2 15 4 4 4 27 27 28 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 18 25 26 26 9 10 10 8 9 9 7 12 12 7 19 19 12 20 20 13 14 14 10 21 21 11 15 15 16 22 22 17 23 23 17 24 24 15 16 16 27 28 29 28 29 29 118.5838 117.3719 118.8525 121.1801 119.9478 117.9025 120.3701 121.5784 113.6113 125.1703 121.2183 118.5229 123.3362 118.1402 118.7936 119.0412 122.1589 119.1425 119.9982 120.8556 117.2588 124.0203 118.7177 121.1252 119.2383 119.634 119.6187 118.9584 121.4229 120.6623 119.2476 120.0901 118.4273 120.3151 121.2576 119.0652 120.3496 120.5852 118.8153 119.4801 121.7046 111.1053 111.0439 105.4527 109.6294 109.7275 109.8038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 6 6 18 18 7 7 7 25 25 26 26 3 3 10 10 3 3 9 9 4 4 9 9 4 4 8 8 5 5 7 7 6 6 20 20 3 3 14 14 3 3 13 13 1 1 11 11 11 11 22 22 13 13 23 23 14 14 24 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 11 11 7 7 18 18 18 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.0505999999998 AuxInfo=1/0/N:18,16,10,12,14,15,9,17,6,13,8,11,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29ClClOONC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s4;s5s7;s6s7;s6;s3;s8s10;s1s11;s11;s13;s14;s2s15s16;s4;s9;s10;s12;s14;s15;s16;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.386808 0.000000 3.005464 5.873895 0.000000 6.071989 7.864753 4.764585 0.000000 7.749901 9.767546 5.562561 2.813225 0.000000 3.972716 6.608265 1.360955 3.653607 4.201613 0.000000 5.474471 7.592359 3.658481 1.363100 2.437906 2.416083 0.000000 6.419103 8.602906 4.150679 2.399062 1.411938 2.789725 1.394896 0.000000 4.154223 6.517003 2.386581 2.378028 3.711351 1.394918 1.394997 2.416069 0.000000 5.197991 7.748406 2.386878 4.152766 3.701709 1.394937 2.789773 2.415855 2.416075 0.000000 2.720508 4.489302 1.384848 5.074302 6.327510 2.349940 4.200881 4.948067 2.857577 3.515652 0.000000 6.303153 8.672276 3.658551 3.667356 2.423527 2.416033 2.416091 1.394867 2.789890 1.394774 4.673360 0.000000 1.725060 4.000620 2.403486 5.654532 7.309708 3.421456 5.005590 5.952849 3.631756 4.699852 1.383960 5.826952 0.000000 4.012542 3.999730 2.373721 5.307031 6.409604 2.930807 4.477727 5.119625 3.352363 3.840821 1.384614 4.854126 2.416115 0.000000 2.694230 2.704023 3.670344 6.384898 8.259069 4.596839 5.920936 6.957027 4.628309 5.871603 2.397335 6.936151 1.394993 2.789949 0.000000 4.514673 2.702842 3.650698 6.079217 7.474065 4.244116 5.481815 6.258805 4.412331 5.209310 2.397486 6.141434 2.789759 1.394791 2.416095 0.000000 3.995153 1.721149 4.152785 6.577031 8.332187 4.927743 6.128077 7.089900 4.955760 6.082614 2.768154 7.070380 2.415937 2.416002 1.394815 1.394941 0.000000 6.809409 7.563820 5.479618 1.425894 3.430741 4.452434 2.378186 3.237308 3.213711 4.964647 5.503802 4.469532 6.098431 5.410007 6.567417 5.933627 6.491428 0.000000 3.578822 5.849036 2.650890 2.592305 4.577146 2.168107 2.141630 3.392573 1.087092 3.409397 2.684065 3.876680 3.075808 3.293493 3.927283 4.099894 4.369997 3.269884 0.000000 5.490268 8.078062 2.635087 5.239386 4.572506 2.157928 3.876381 3.398442 3.402891 1.086620 3.814656 2.151072 5.019909 4.115137 6.206950 5.500787 6.407338 6.021271 4.313088 0.000000 7.253775 9.596567 4.530775 4.557069 2.660327 3.396105 3.406098 2.162714 3.876852 2.146928 5.595648 1.087026 6.795543 5.701815 7.914602 6.997839 8.002127 5.294477 4.963678 2.464217 0.000000 4.882223 4.848035 2.620746 5.258617 5.910795 2.832685 4.310482 4.685590 3.407906 3.376426 2.161778 4.285543 3.405866 1.086147 3.875968 2.145222 3.394603 5.313839 3.660396 3.582976 5.014799 0.000000 2.835050 2.852393 4.555575 7.064415 9.111480 5.499795 6.718290 7.828178 5.442184 6.811378 3.385743 7.868346 2.156595 3.877939 1.087990 3.401634 2.154936 7.263457 4.629504 7.153644 8.866777 4.963942 0.000000 5.601708 2.865691 4.517773 6.560357 7.801448 4.958747 6.009586 6.686165 5.104469 5.760296 3.379195 6.575657 3.876743 2.146192 3.406560 1.087063 2.163515 6.212210 4.883211 6.024166 7.353872 2.454399 4.306633 0.000000 8.065710 9.932115 6.135844 2.493124 1.011286 4.792020 2.645871 2.107171 4.032759 4.516806 6.776315 3.337793 7.647129 6.856016 8.511133 7.807962 8.583738 2.967236 4.723863 5.459305 3.667672 6.444875 9.305087 8.124150 0.000000 8.484855 10.539724 6.126345 3.824302 1.011307 4.784083 3.349528 2.109099 4.521042 4.014380 6.985664 2.626125 8.047146 7.026055 9.038113 8.142131 9.080437 4.378324 5.460229 4.711127 2.429359 6.419150 9.925743 8.421215 1.751501 0.000000 7.554707 8.079371 5.847813 2.084195 2.998089 4.722285 2.677852 3.078667 3.685381 4.960479 5.952220 4.265751 6.729980 5.685225 7.221066 6.258794 7.005909 1.094526 3.989946 5.966300 4.929037 5.381766 8.005865 6.396844 2.567054 3.817087 0.000000 6.278367 6.505367 5.088543 2.078240 4.224574 4.264849 2.699620 3.736428 3.066234 4.986130 4.859867 4.769529 5.387531 4.648787 5.693099 4.999702 5.513303 1.094633 2.894522 5.993925 5.676678 4.662056 6.390773 5.254216 3.927942 5.155420 1.793339 0.000000 7.442706 8.117601 6.420659 2.050704 4.099635 5.432180 3.282224 4.130509 4.122748 5.982928 6.394009 5.438089 6.838693 6.348333 7.219107 6.756407 7.180209 1.093503 4.021229 7.053528 6.228521 6.331726 7.806607 7.027393 3.413266 5.028245 1.777142 1.777149 0.000000 0.5503747 0.1804390 0.1622631 -9.97982 -9.97190 -9.97060 -9.95466 -9.95076 -9.94500 -9.94405 -9.92987 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0.45780 0.45922 0.47400 0.48519 0.49556 0.50098 0.51399 0.52201 0.53875 0.55497 0.57057 0.58484 0.60492 0.61842 0.63769 0.64187 0.65135 0.65501 0.66244 0.66499 0.68803 0.69873 0.70618 0.72792 0.73885 0.75704 0.76891 0.78583 0.80385 0.83007 0.86834 0.87407 0.88350 0.90046 0.91164 0.92564 0.93568 0.94883 0.95741 0.99352 0.99836 1.01592 1.03180 1.03745 1.06095 1.07751 1.08807 1.09425 1.13680 1.16055 1.16837 1.18989 1.20539 1.21120 1.24341 1.29592 1.34870 1.42888 1.43538 1.46199 1.73614 1.81027 5.86128 5.87485 5.89068 5.89598 5.90160 5.90858 8.81400 8.90447 22.24471 22.30267 22.49874 22.52104 22.54753 22.56429 22.59864 22.63370 22.66381 22.67095 22.71637 22.78071 22.80426 31.50298 41.55939 41.58966 217.72206 217.83083 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 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2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74382 1.22403 0.97458 1.00951 1.09305 0.91526 1.80340 1.79717 1.78796 0.22691 0.22754 0.22806 0.93583 0.85518 0.74077 0.94340 0.82536 0.62934 0.74381 1.22405 0.97432 1.00996 1.08823 0.92233 1.79079 1.79493 1.80325 0.22790 0.22778 0.22695 0.77586 0.82602 0.93357 0.69102 0.78786 0.94691 1.13211 0.85957 0.93057 0.88615 0.97856 1.17943 1.34781 0.13301 0.36611 0.46435 1.13215 0.85961 0.92931 0.89050 1.34879 0.95814 1.18407 0.47316 0.10970 0.40290 1.15901 0.83144 0.80705 0.76145 0.96286 1.05754 1.13681 0.22695 0.33356 0.42641 1.17430 0.81402 0.76939 0.26524 0.79105 0.90095 0.89916 -0.03532 0.00808 0.05373 1.17426 0.81395 0.76358 0.26267 0.94118 0.81544 0.84369 0.01863 0.03228 0.09104 1.17435 0.81396 0.76526 0.32188 0.83451 0.89511 0.86551 -0.03068 -0.04225 0.07004 1.17427 0.81398 0.74801 0.52877 0.92113 0.89146 0.85060 0.15249 0.18498 0.24334 1.17432 0.81408 0.74878 0.53632 0.90854 0.90150 0.83585 0.06615 0.20873 0.20699 1.17433 0.81389 0.77204 0.24688 0.82181 0.82054 0.93882 -0.00829 0.09193 -0.15366 1.17427 0.81412 0.74497 0.53061 0.92180 0.87889 0.85650 0.14793 0.11015 0.19721 1.17430 0.81390 0.74241 0.68320 0.93750 0.86066 0.82612 0.12691 0.15932 0.02162 1.17431 0.81403 0.75462 0.50789 0.89848 0.84430 0.90661 0.14506 0.13306 0.14051 1.17432 0.81402 0.74987 0.50510 0.88982 0.83949 0.91211 0.13005 0.08098 0.08767 1.17434 0.81407 0.75215 0.50633 0.87029 0.85323 0.91193 0.01351 0.17689 0.12020 1.17434 0.81401 0.75076 0.61921 0.83139 0.83575 0.94265 0.03609 0.11283 0.06393 1.17431 0.81432 0.74798 0.67231 0.96827 0.77021 0.92211 0.20292 0.09009 0.17555 0.51358 0.21374 0.51619 0.22927 0.51839 0.25360 0.51331 0.21438 0.51090 0.21280 0.51527 0.22738 0.49437 0.18919 0.49781 0.20086 0.51926 0.26479 0.51842 0.25645 0.51718 0.24674 -2.8993 -2.5469 2.7974 4.7663 -105.4628 -115.2018 -117.0427 4.0122 -8.7954 2.7443 7.1063 -2.6327 -4.4736 4.0122 -8.7954 2.7443 -262.0240 -6.0505 42.4089 -76.6312 0.4126 31.3986 -30.4449 10.0389 14.8001 -7.6996 -5767.7141 -1462.4110 -922.5756 210.9265 -185.1578 162.1065 126.6493 54.2792 73.6614 -1267.6178 -1195.2107 -399.9369 67.4757 19.3167 -5.1412 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 0 273.0505999999998 AuxInfo=1/0/N:18,16,10,12,14,15,9,17,6,13,8,11,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29ClClOONC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s4;s5s7;s6s7;s6;s3;s8s10;s1s11;s11;s13;s14;s2s15s16;s4;s9;s10;s12;s14;s15;s16;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.557712 0.000000 2.974919 6.040218 0.000000 7.678870 9.718280 4.937800 0.000000 8.590934 10.344837 5.652499 2.664347 0.000000 4.398785 6.897650 1.434866 3.757978 4.220477 0.000000 6.598089 8.726553 3.724980 1.409624 2.428336 2.427210 0.000000 7.207352 9.134653 4.263945 2.380502 1.390103 2.831239 1.435032 0.000000 5.237702 7.641841 2.440111 2.500056 3.724899 1.413277 1.406718 2.476033 0.000000 5.212536 7.370181 2.463845 4.231737 3.756606 1.404804 2.826706 2.466694 2.459709 0.000000 2.800154 4.640944 1.401504 5.803701 6.497018 2.438713 4.630176 5.130795 3.375945 3.238436 0.000000 6.586650 8.493417 3.748632 3.685892 2.472244 2.430399 2.447802 1.418542 2.833578 1.413830 4.537514 0.000000 1.812730 4.096909 2.407983 7.074458 7.875387 3.720738 5.947668 6.496963 4.622289 4.493624 1.418731 5.855356 0.000000 4.112552 4.110858 2.488359 5.788354 6.312386 2.883500 4.670959 5.050023 3.654246 3.425143 1.416460 4.498182 2.439331 0.000000 2.781077 2.790651 3.713635 8.128716 8.905518 4.901208 7.039660 7.559054 5.760336 5.572729 2.464317 6.893133 1.406772 2.833062 0.000000 4.630880 2.798093 3.764737 7.029220 7.547917 4.294277 5.991311 6.348692 5.010182 4.745801 2.457251 5.775387 2.818165 1.411538 2.459049 0.000000 4.088322 1.823669 4.216919 8.086761 8.739628 5.106208 7.034896 7.472367 5.896920 5.652599 2.817284 6.835937 2.418922 2.429057 1.408935 1.406661 0.000000 7.595350 9.734861 5.179628 1.463415 4.126919 4.308154 2.454687 3.727685 2.896675 5.143242 5.978603 4.899800 7.096186 6.064424 8.114150 7.222067 8.148574 0.000000 5.019180 7.555232 2.634798 2.809660 4.619290 2.166080 2.193276 3.478351 1.093050 3.436923 3.455075 3.926136 4.513806 3.853334 5.622554 5.102587 5.846893 2.616556 0.000000 4.994243 7.082374 2.693748 5.325498 4.653876 2.169619 3.920568 3.460007 3.445975 1.094046 3.236995 2.186888 4.301456 3.481316 5.300808 4.653757 5.425006 6.213644 4.328902 0.000000 7.336444 9.044440 4.634325 4.554283 2.725507 3.423326 3.443273 2.175317 3.929484 2.175373 5.333931 1.095928 6.601537 5.217574 7.574309 6.394428 7.462373 5.862307 5.021961 2.516875 0.000000 4.971655 4.974362 2.742804 5.018891 5.373175 2.552435 3.920420 4.189303 3.156118 2.921669 2.171677 3.736896 3.429755 1.093652 3.926702 2.176338 3.423540 5.460331 3.554978 3.196356 4.455089 0.000000 2.907940 2.931062 4.581146 9.104949 9.939211 5.860393 8.032297 8.579177 6.715121 6.539971 3.452346 7.892969 2.173677 3.925773 1.092720 3.451487 2.185602 9.017270 6.507226 6.206813 8.559086 5.019405 0.000000 5.724139 2.932534 4.661091 7.315049 7.705451 4.954018 6.359042 6.626822 5.556631 5.268062 3.448184 6.110238 3.911437 2.178807 3.447801 1.093282 2.176917 7.562904 5.705365 5.215556 6.647666 2.512263 4.353482 0.000000 9.097321 10.865204 6.176353 2.256726 1.016281 4.771382 2.592419 2.080543 3.994894 4.546544 7.035579 3.373797 8.407266 6.849946 9.439874 8.073367 9.270293 3.641562 4.717550 5.516739 3.732993 5.906952 10.471033 8.210426 0.000000 9.178527 10.813643 6.266978 3.676861 1.014588 4.846161 3.360801 2.102895 4.567729 4.116109 7.075030 2.713576 8.447183 6.844551 9.449006 8.037371 9.245861 5.138208 5.526609 4.850166 2.541830 5.892759 10.483761 8.145380 1.758322 0.000000 7.276357 8.926096 4.960188 2.129447 4.661084 4.239377 2.776841 4.106243 2.881403 5.205417 5.526415 5.139851 6.606705 5.477113 7.492282 6.509268 7.429101 1.107257 2.404886 6.233827 6.144452 4.917107 8.395659 6.797349 4.275156 5.663357 0.000000 7.091753 9.836778 4.915358 2.128463 4.644020 4.225075 2.767306 4.088487 2.876651 5.182078 5.856556 5.116251 6.849281 6.197811 7.963220 7.406432 8.188412 1.106967 2.406646 6.203493 6.115678 5.745329 8.792576 7.891404 4.259803 5.638230 1.809670 0.000000 8.665411 10.696998 6.278585 2.051569 4.520697 5.373928 3.335655 4.431256 3.969683 6.122190 7.063949 5.721947 8.177532 7.090562 9.167186 8.204838 9.159004 1.099844 3.710218 7.207042 6.605479 6.441906 10.065815 8.475915 3.818157 5.491450 1.804941 1.805549 0.000000 0.5773454 0.1469177 0.1358910 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= 209 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 47995 LenC2= 8092 LenP2D= 25751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.89D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 205 206 207 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1625.87543963402 -1625.95740369913 -0.081964065106 -1626.13956158871 -0.182157889578 -1626.14090491668 -0.001343327978 -1626.16446002525 -0.023555108570 -1626.16567498492 -0.001214959665 -1626.16570625440 -0.000031269479 -1626.16573410211 -0.000027847714 -1626.16573614106 -0.000002038950 -1626.16567628428 0.000059856781 -1626.16567684002 -0.000000555735 -1626.16567665757 0.000000182445 -1626.16567692470 -0.000000267123 -1626.16567692723 -0.000000002536 -1626.16567692790 -0.000000000665 -1626.16567692794 -0.000000000047 -1626.16567692795 -0.000000000006 -1626.16567693 17 1.621517829299e+03 -6.796041891413e+03 2.067170365901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340108. IVT= 164232 IEndB= 164232 NGot= 2818572288 MDV= 2533483801 LenX= 2533483801 LenY= 2533435836 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14067572e+00 -1.00201653e+00 1.10058879e+00 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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005788093 0.021286195 -0.031909728 0.035037988 -0.027851316 0.003828904 0.027616070 0.037788585 -0.007098542 -0.020570618 -0.011350314 -0.035734010 0.012162583 0.000035271 -0.001049898 -0.025504269 -0.014129281 0.002112762 0.022503570 0.014960586 0.006878608 -0.044588038 -0.010405547 0.008798199 0.000191494 -0.005687695 -0.005262913 0.000205515 0.012022467 0.007749113 -0.018411930 0.007879296 0.003760700 0.004277137 0.011653881 0.003850438 0.014458584 -0.013873612 0.011806999 0.008771782 -0.012257145 0.013468620 0.012008125 -0.002825682 -0.007362221 -0.002499972 -0.006029620 0.014473165 -0.023636152 0.018849245 -0.003703065 0.003050199 -0.015313224 0.006288356 0.003714569 -0.002282752 -0.002911608 0.003536333 0.004402862 0.001961226 -0.004985762 0.001549969 0.002681399 -0.005659917 0.002511436 0.000935740 0.002481629 0.000182460 -0.003555964 0.002384696 -0.003277478 0.003725823 -0.001981492 -0.001513342 -0.003798980 -0.002518729 0.000489016 0.000853548 -0.002791286 -0.002188171 0.009866837 0.008262090 -0.002328763 0.004485912 -0.001726105 -0.002297326 -0.005139421 0.044588038 0.013333894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1626.19937479935 -1626.19938352262 -0.000008723268 -1626.19938352874 -0.000000006120 -1626.19938354049 -0.000000011746 -1626.19938354886 -0.000000008374 -1626.19938354955 -0.000000000690 -1626.19938354959 -0.000000000035 -1626.19938354958 0.000000000014 -1626.19938355 8 1.620200355299e+03 -6.682474782792e+03 2.011313200095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340108. IVT= 164232 IEndB= 164232 NGot= 2818572288 MDV= 2533483801 LenX= 2533483801 LenY= 2533435836 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.703970 -100.703891 -18.806435 -18.805147 -14.009487 -9.985808 -9.973083 -9.970249 -9.969513 -9.961055 -9.960790 -9.957552 -9.931422 -9.927516 -9.924374 -9.914701 -9.910054 -9.909477 -9.182886 -9.182806 -7.008942 -7.008734 -6.994833 -6.994802 -6.994602 -6.994109 -0.988779 -0.979249 -0.844413 -0.823367 -0.789651 -0.771130 -0.752063 -0.694589 -0.689688 -0.684841 -0.660889 -0.638177 -0.585633 -0.564267 -0.558200 -0.534018 -0.505671 -0.486696 -0.482745 -0.457190 -0.451953 -0.435786 -0.422718 -0.422411 -0.413973 -0.402737 -0.396904 -0.392655 -0.375808 -0.374056 -0.359912 -0.354624 -0.347294 -0.334938 -0.324565 -0.318591 -0.301323 -0.295808 -0.285245 -0.272959 -0.270641 -0.265807 -0.261772 -0.232833 -0.215495 -0.201522 -0.169548 -0.057217 -0.043143 -0.035544 -0.033473 -0.021564 0.003552 0.025372 0.063434 0.075471 0.081258 0.086488 0.096815 0.106444 0.120654 0.124350 0.139082 0.142437 0.150242 0.152859 0.155997 0.159535 0.167101 0.172877 0.190465 0.198165 0.222027 0.225175 0.231329 0.245072 0.247139 0.254924 0.271708 0.274829 0.276211 0.291494 0.297399 0.299737 0.310127 0.324334 0.335787 0.342477 0.348239 0.348405 0.356176 0.359825 0.370815 0.377967 0.382456 0.384958 0.387938 0.391140 0.399795 0.404028 0.410476 0.412081 0.417341 0.421057 0.435696 0.458083 0.461823 0.480798 0.485621 0.496174 0.502374 0.514980 0.525880 0.536158 0.545152 0.573669 0.594891 0.601726 0.613556 0.629555 0.634069 0.644631 0.655364 0.676717 0.686805 0.696876 0.699674 0.703493 0.736076 0.756351 0.758961 0.777176 0.791361 0.800782 0.817834 0.854661 0.878325 0.884500 0.907346 0.924246 0.938967 0.941469 0.961028 0.972979 0.992504 1.017303 1.023373 1.041415 1.049047 1.051885 1.094212 1.097537 1.127086 1.144162 1.155196 1.177237 1.214051 1.249401 1.268694 1.308682 1.319689 1.408895 1.450633 1.493661 1.767786 1.819378 5.870580 5.881476 5.900980 5.907249 5.913540 5.918274 8.775725 8.860971 22.228454 22.289809 22.495557 22.504847 22.527558 22.560347 22.584969 22.625370 22.653009 22.670423 22.691347 22.760163 22.774853 31.495647 41.542968 41.578496 217.669944 217.771828 137.016898 137.016905 29.115569 29.116762 22.046907 15.956415 15.955404 15.956647 15.956023 15.956246 15.958380 15.956358 15.954245 15.955057 15.954605 15.953590 15.955238 15.954835 21.398129 21.398356 20.478841 20.479014 20.497769 20.497700 20.497566 20.498362 2.538848 2.526594 1.879548 1.868963 2.508876 1.767976 2.381026 1.791084 1.863643 1.933181 1.934993 1.768697 1.686487 1.493634 1.777352 1.738188 1.505228 1.356896 1.503458 1.699789 1.464877 1.907343 1.172346 1.363258 1.408015 1.283407 1.560634 1.476980 1.620400 1.235340 1.311933 1.723452 1.678828 1.517263 1.725605 1.644902 2.090436 1.972199 1.647186 2.025837 2.169541 2.141980 2.136515 1.629901 1.517690 1.954571 1.713456 1.471856 1.724730 2.217141 1.937734 1.847202 2.758231 1.862700 2.128921 1.522913 1.334195 1.824590 1.812587 1.639812 1.398222 1.421467 1.249706 1.351111 1.566679 1.458656 1.423832 1.243303 1.792449 1.616247 1.777571 1.226058 1.191152 1.681722 1.922652 1.404739 1.341208 1.502177 1.433082 1.539114 1.381126 1.444177 1.461289 1.658385 1.452514 1.400915 1.449443 1.737527 2.037424 1.785760 1.607068 1.795712 1.765538 1.639656 1.837459 2.034914 2.185235 1.977830 2.289656 2.164330 1.937690 2.080938 2.391600 1.701619 2.034797 1.893847 1.916558 1.991890 1.901682 2.085475 1.838882 2.235286 1.966656 2.454017 2.607846 1.864851 2.985017 2.462945 2.865321 2.370776 2.421428 3.097901 2.485204 3.128608 2.432976 2.799746 2.495409 3.147267 2.603493 2.688164 2.718358 2.677526 2.651930 2.808240 2.754224 2.941261 2.785678 2.750954 2.900138 2.881142 2.979318 2.946159 2.929349 3.047417 3.066472 3.087647 2.969767 2.550032 2.680046 2.970025 3.029596 3.055856 3.005738 3.333321 2.980577 2.624396 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97475 1.00999 1.09208 0.92316 1.80382 1.79958 1.78394 0.22699 0.22797 0.22885 0.93974 0.87852 0.68324 0.95746 0.91649 0.60728 0.74383 1.22402 0.97457 1.01043 1.08782 0.92867 1.78694 1.80232 1.79828 0.22852 0.22784 0.22772 0.72227 0.91251 0.86577 0.66307 0.97426 0.87959 1.13228 0.85939 0.94102 0.91346 0.95809 1.30467 1.18188 0.16107 0.45762 0.37785 1.13230 0.85942 0.93975 0.90490 1.18565 1.03204 1.21849 0.40480 0.22966 0.39767 1.15901 0.83143 0.81000 0.75409 0.98932 1.03898 1.13285 0.25152 0.28283 0.43428 1.17437 0.81400 0.76207 0.35604 0.76246 0.92636 0.86090 0.00318 -0.08366 0.09510 1.17438 0.81399 0.76696 0.31223 0.88210 0.78728 0.88116 0.06352 -0.02472 0.11767 1.17437 0.81405 0.76382 0.33288 0.83106 0.91293 0.83377 -0.01143 -0.06042 0.09477 1.17427 0.81409 0.74327 0.54216 0.88929 0.90400 0.86120 0.11168 0.18790 0.25507 1.17434 0.81410 0.74827 0.54046 0.89567 0.90447 0.82952 0.08428 0.18633 0.19337 1.17443 0.81400 0.77520 0.26213 0.80671 0.84157 0.89184 -0.13344 0.15108 -0.02253 1.17431 0.81418 0.74338 0.53191 0.89317 0.88616 0.85546 0.12223 0.09943 0.23694 1.17442 0.81393 0.73722 0.72688 0.93993 0.84347 0.77152 0.04833 0.22202 0.00795 1.17433 0.81413 0.75251 0.50792 0.94509 0.80543 0.88197 0.12465 0.23050 0.06541 1.17436 0.81407 0.75239 0.51254 0.93472 0.80331 0.88733 0.12264 0.18901 0.00838 1.17438 0.81410 0.75262 0.52612 0.89249 0.79809 0.92663 -0.05598 0.22037 0.17082 1.17447 0.81403 0.74722 0.64761 0.79955 0.85709 0.88558 -0.04119 0.21631 0.00443 1.17435 0.81431 0.74843 0.68827 0.94748 0.81764 0.86857 0.19716 0.13156 0.14165 0.51073 0.22152 0.51197 0.23053 0.51413 0.26056 0.50921 0.21559 0.50711 0.21329 0.51097 0.23298 0.48701 0.17532 0.49548 0.20039 0.51157 0.26306 0.51119 0.25992 0.51292 0.24455 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 Cl Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.021715 -0.058431 -0.287317 -0.304675 -0.684303 0.329190 0.225431 0.314203 -0.482926 -0.370819 0.439028 -0.357168 -0.285671 -0.301926 -0.198729 -0.219640 -0.105098 -0.529437 0.267748 0.257504 0.225310 0.275194 0.279602 0.256055 0.337671 0.304132 0.225369 0.228890 0.242526 0.00000 -1.94472463e+00 -8.72343244e-01 6.06281895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9430 -2.2173 1.5410 5.6324 -112.2252 -109.8381 -117.9955 3.5436 -6.7074 8.5075 1.1278 3.5148 -4.6426 3.5436 -6.7074 8.5075 -313.8760 -29.6328 -7.7610 -93.0192 -3.5886 2.4582 -82.7713 -11.2230 -14.0856 -24.5569 -7402.7811 -1001.5044 -1384.2918 -403.8184 -576.7529 -403.5147 111.9692 -160.1925 52.1236 -1402.2807 -1495.3639 -400.6744 85.7814 -28.1500 -179.6228 0 -1626.1993835 6.568E-9 5.892E-6 0.8384599,2.6131916,-3.4516515,2.6345464,-4.9867519,6.3251302 C01 [X(C13H11Cl2N1O2)] -1.9447246 -0.8723432 0.6062819 @ 0.000000264 0.000011716 0.000005329 0.000001909 -0.000009322 0.000000447 -0.000013182 0.000002722 0.000010878 -0.000000738 -0.000002126 -0.000007662 -0.000003571 -0.000007339 0.000009815 0.000011927 0.000006541 -0.000003661 0.000001578 0.000008209 -0.000000995 0.000000421 -0.000004459 -0.000003741 -0.000001869 0.000001963 -0.000002053 -0.000001799 -0.000002227 0.000009605 0.000010615 -0.000000080 -0.000000635 0.000000367 -0.000001513 0.000007586 -0.000006134 0.000002449 0.000005955 -0.000003259 -0.000003774 0.000002000 0.000002526 0.000000195 0.000003693 -0.000000176 -0.000007683 0.000000373 0.000000721 -0.000002273 -0.000004088 -0.000001703 0.000009853 -0.000012149 -0.000001280 0.000005930 -0.000004853 0.000000428 -0.000001692 0.000010590 0.000001068 -0.000005586 0.000010131 0.000002161 -0.000006252 0.000001644 -0.000000091 0.000003787 0.000003176 0.000000102 -0.000011443 -0.000002002 0.000000408 -0.000002567 -0.000004017 0.000001813 -0.000004579 0.000001734 -0.000000893 0.000003661 -0.000013176 -0.000000745 0.000010629 -0.000009811 -0.000000869 0.000005262 -0.000014113 273.0505999999998 AuxInfo=1/0/N:18,16,10,12,14,15,9,17,6,13,8,11,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29ClClOONC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s4;s5s7;s6s7;s6;s3;s8s10;s1s11;s11;s13;s14;s2s15s16;s4;s9;s10;s12;s14;s15;s16;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000148862 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H11Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.0505999999998 0 1 AuxInfo=1/0/N:18,16,10,12,14,15,9,17,6,13,8,11,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29ClClOONC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s4;s5s7;s6s7;s6;s3;s8s10;s1s11;s11;s13;s14;s2s15s16;s4;s9;s10;s12;s14;s15;s16;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23513.inp" -scrdir="/scratch/" chk=000148862-Freq.chk nprocshared=8 mem=21GB #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 000148862 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000045 0.111432 0.031174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.368391e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.7618185067 218 500 218 73 73 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 29 29 29 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 0 273.0505999999998 AuxInfo=1/0/N:18,16,10,12,14,15,9,17,6,13,8,11,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29ClClOONC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s4;s5s7;s6s7;s6;s3;s8s10;s1s11;s11;s13;s14;s2s15s16;s4;s9;s10;s12;s14;s15;s16;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.557712 0.000000 2.974919 6.040219 0.000000 7.678870 9.718281 4.937801 0.000000 8.590933 10.344837 5.652499 2.664347 0.000000 4.398785 6.897650 1.434865 3.757978 4.220477 0.000000 6.598090 8.726553 3.724981 1.409624 2.428335 2.427211 0.000000 7.207352 9.134654 4.263945 2.380502 1.390102 2.831239 1.435032 0.000000 5.237702 7.641841 2.440111 2.500056 3.724899 1.413277 1.406719 2.476034 0.000000 5.212536 7.370181 2.463844 4.231737 3.756606 1.404804 2.826707 2.466694 2.459709 0.000000 2.800154 4.640944 1.401504 5.803701 6.497018 2.438713 4.630176 5.130795 3.375945 3.238436 0.000000 6.586651 8.493418 3.748632 3.685892 2.472243 2.430399 2.447802 1.418542 2.833579 1.413830 4.537515 0.000000 1.812729 4.096911 2.407983 7.074458 7.875386 3.720738 5.947668 6.496963 4.622288 4.493623 1.418730 5.855356 0.000000 4.112552 4.110859 2.488359 5.788354 6.312386 2.883500 4.670959 5.050023 3.654246 3.425143 1.416460 4.498182 2.439332 0.000000 2.781076 2.790652 3.713635 8.128716 8.905518 4.901208 7.039660 7.559053 5.760335 5.572729 2.464316 6.893133 1.406772 2.833062 0.000000 4.630880 2.798093 3.764737 7.029221 7.547917 4.294278 5.991311 6.348692 5.010182 4.745801 2.457251 5.775388 2.818166 1.411539 2.459049 0.000000 4.088322 1.823669 4.216919 8.086762 8.739628 5.106208 7.034897 7.472367 5.896920 5.652599 2.817284 6.835938 2.418923 2.429058 1.408935 1.406661 0.000000 7.595350 9.734861 5.179628 1.463415 4.126919 4.308154 2.454686 3.727685 2.896675 5.143242 5.978604 4.899800 7.096186 6.064424 8.114150 7.222067 8.148574 0.000000 5.019180 7.555233 2.634798 2.809661 4.619290 2.166080 2.193277 3.478351 1.093049 3.436922 3.455074 3.926136 4.513805 3.853334 5.622553 5.102587 5.846893 2.616557 0.000000 4.994243 7.082374 2.693747 5.325498 4.653876 2.169619 3.920568 3.460007 3.445976 1.094046 3.236995 2.186888 4.301456 3.481316 5.300807 4.653757 5.425006 6.213644 4.328902 0.000000 7.336444 9.044441 4.634325 4.554283 2.725506 3.423326 3.443273 2.175317 3.929485 2.175374 5.333932 1.095927 6.601536 5.217574 7.574309 6.394428 7.462374 5.862307 5.021961 2.516875 0.000000 4.971654 4.974362 2.742803 5.018892 5.373175 2.552435 3.920420 4.189303 3.156118 2.921669 2.171676 3.736897 3.429755 1.093651 3.926701 2.176338 3.423540 5.460331 3.554978 3.196355 4.455089 0.000000 2.907940 2.931062 4.581146 9.104950 9.939211 5.860394 8.032298 8.579177 6.715121 6.539971 3.452346 7.892970 2.173678 3.925774 1.092720 3.451487 2.185602 9.017270 6.507226 6.206813 8.559086 5.019405 0.000000 5.724139 2.932534 4.661092 7.315050 7.705451 4.954018 6.359043 6.626822 5.556631 5.268062 3.448185 6.110239 3.911438 2.178807 3.447801 1.093283 2.176917 7.562905 5.705366 5.215557 6.647667 2.512263 4.353482 0.000000 9.097321 10.865205 6.176353 2.256726 1.016282 4.771382 2.592419 2.080544 3.994895 4.546544 7.035579 3.373797 8.407266 6.849946 9.439873 8.073367 9.270293 3.641562 4.717550 5.516739 3.732993 5.906953 10.471034 8.210427 0.000000 9.178527 10.813643 6.266978 3.676861 1.014588 4.846161 3.360801 2.102895 4.567729 4.116109 7.075030 2.713576 8.447182 6.844551 9.449006 8.037372 9.245861 5.138208 5.526609 4.850166 2.541829 5.892760 10.483762 8.145381 1.758321 0.000000 7.276357 8.926097 4.960189 2.129447 4.661084 4.239378 2.776841 4.106243 2.881403 5.205417 5.526416 5.139852 6.606705 5.477114 7.492283 6.509269 7.429102 1.107257 2.404887 6.233827 6.144452 4.917108 8.395660 6.797350 4.275156 5.663358 0.000000 7.091753 9.836779 4.915359 2.128463 4.644020 4.225076 2.767307 4.088487 2.876651 5.182078 5.856556 5.116252 6.849280 6.197811 7.963220 7.406433 8.188412 1.106968 2.406647 6.203493 6.115678 5.745330 8.792576 7.891405 4.259804 5.638230 1.809670 0.000000 8.665411 10.696998 6.278585 2.051569 4.520697 5.373927 3.335654 4.431256 3.969683 6.122190 7.063949 5.721947 8.177531 7.090562 9.167185 8.204838 9.159004 1.099844 3.710218 7.207041 6.605478 6.441906 10.065815 8.475915 3.818158 5.491450 1.804941 1.805548 0.000000 C13H11Cl2NO2 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 0 273.0505999999998 AuxInfo=1/0/N:18,16,10,12,14,15,9,17,6,13,8,11,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29ClClOONC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s4;s5s7;s6s7;s6;s3;s8s10;s1s11;s11;s13;s14;s2s15s16;s4;s9;s10;s12;s14;s15;s16;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5773454 0.1469177 0.1358910 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= 9591 NPrTT= 47995 LenC2= 8092 LenP2D= 25751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.89D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 207 207 207 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1625.93750516629 -1625.99607164244 -0.058566476152 -1626.15967784709 -0.163606204641 -1626.16159484691 -0.001916999829 -1626.19766418454 -0.036069337624 -1626.19922134461 -0.001557160069 -1626.19931186635 -0.000090521739 -1626.19936306644 -0.000051200093 -1626.19936712787 -0.000004061426 -1626.19933762300 0.000029504870 -1626.19933790124 -0.000000278246 -1626.19933776328 0.000000137963 -1626.19933812492 -0.000000361644 -1626.19933813017 -0.000000005247 -1626.19933813113 -0.000000000957 -1626.19933813126 -0.000000000128 -1626.19933813126 0.000000000000 -1626.19933813 17 1.620200459660e+03 -6.682474875586e+03 2.011313259288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340464. IVT= 164588 IEndB= 164588 NGot= 2818572288 MDV= 2533483445 LenX= 2533483445 LenY= 2533435480 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184683. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.18D-14 1.11D-09 XBig12= 5.13D+02 9.93D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.18D-14 1.11D-09 XBig12= 1.10D+02 1.96D+00. 87 vectors produced by pass 2 Test12= 1.18D-14 1.11D-09 XBig12= 8.35D-01 1.41D-01. 87 vectors produced by pass 3 Test12= 1.18D-14 1.11D-09 XBig12= 1.03D-03 3.38D-03. 73 vectors produced by pass 4 Test12= 1.18D-14 1.11D-09 XBig12= 1.83D-07 3.36D-05. 14 vectors produced by pass 5 Test12= 1.18D-14 1.11D-09 XBig12= 2.61D-11 4.59D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.11D-09 XBig12= 4.79D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.232 -6.506 155.559 -3.074 4.766 130.356 440.532 -28.982 311.387 -2.616 10.434 233.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1417.200S 2017-07-22T17:32:57.000+02:00 -100.70397 -100.70390 -18.80643 -18.80516 -14.00949 -9.98581 -9.97308 -9.97025 -9.96951 -9.96105 -9.96079 -9.95755 -9.93142 -9.92751 -9.92437 -9.91469 -9.91005 -9.90947 -9.18289 -9.18280 -7.00894 -7.00874 -6.99483 -6.99481 -6.99461 -6.99410 -0.98878 -0.97925 -0.84441 -0.82337 -0.78965 -0.77112 -0.75206 -0.69459 -0.68969 -0.68484 -0.66089 -0.63818 -0.58563 -0.56426 -0.55820 -0.53402 -0.50566 -0.48670 -0.48274 -0.45719 -0.45195 -0.43579 -0.42272 -0.42241 -0.41397 -0.40273 -0.39690 -0.39265 -0.37581 -0.37405 -0.35991 -0.35462 -0.34729 -0.33494 -0.32456 -0.31859 -0.30132 -0.29581 -0.28524 -0.27296 -0.27064 -0.26581 -0.26177 -0.23283 -0.21549 -0.20153 -0.16955 -0.05721 -0.04314 -0.03554 -0.03347 -0.02156 0.00355 0.02536 0.06344 0.07547 0.08126 0.08648 0.09682 0.10644 0.12066 0.12436 0.13909 0.14244 0.15025 0.15287 0.15600 0.15953 0.16711 0.17288 0.19046 0.19820 0.22206 0.22520 0.23135 0.24507 0.24714 0.25492 0.27172 0.27484 0.27622 0.29152 0.29736 0.29972 0.31016 0.32433 0.33581 0.34248 0.34825 0.34840 0.35617 0.35983 0.37080 0.37793 0.38246 0.38500 0.38799 0.39118 0.39979 0.40401 0.41048 0.41209 0.41734 0.42106 0.43570 0.45811 0.46183 0.48077 0.48559 0.49616 0.50233 0.51498 0.52584 0.53618 0.54516 0.57367 0.59490 0.60173 0.61357 0.62958 0.63410 0.64463 0.65538 0.67671 0.68679 0.69687 0.69970 0.70349 0.73607 0.75633 0.75895 0.77718 0.79137 0.80077 0.81781 0.85466 0.87832 0.88451 0.90733 0.92426 0.93897 0.94146 0.96101 0.97298 0.99250 1.01731 1.02337 1.04141 1.04906 1.05187 1.09426 1.09754 1.12708 1.14419 1.15522 1.17721 1.21406 1.24938 1.26869 1.30870 1.31969 1.40890 1.45061 1.49367 1.76781 1.81939 5.87060 5.88150 5.90098 5.90723 5.91353 5.91826 8.77572 8.86096 22.22846 22.28981 22.49556 22.50484 22.52756 22.56035 22.58498 22.62537 22.65302 22.67043 22.69135 22.76017 22.77486 31.49564 41.54296 41.57850 217.66994 217.77183 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 Cl Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.021721 -0.058456 -0.287350 -0.304657 -0.684339 0.329365 0.225239 0.314185 -0.482911 -0.370868 0.439125 -0.357066 -0.285485 -0.302119 -0.198754 -0.219664 -0.105079 -0.529515 0.267713 0.257512 0.225288 0.275209 0.279600 0.256058 0.337693 0.304139 0.225387 0.228925 0.242545 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 Cl Cl O O N C C C C C C C C C C C C C -0.021721 -0.058456 -0.287350 -0.304657 -0.042507 0.329365 0.225239 0.314185 -0.215198 -0.113356 0.439125 -0.131778 -0.285485 -0.026910 0.080846 0.036394 -0.105079 0.167342 0.00000 2.02358906e+00 -8.41707779e-01 3.27462989e-01 2.58231871e+02 -6.50604769e+00 1.55558960e+02 -3.07378513e+00 4.76582426e+00 1.30355948e+02 -6.0459 -4.6918 0.0015 0.0024 0.0024 1.5618 8.3894 27.0438 45.1126 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 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 6.7951 27.0168 45.1018 93.5171 95.2146 138.8165 149.2775 164.1385 190.0485 194.8053 215.5971 267.5791 288.1300 319.4589 322.9539 353.4409 370.9788 378.8027 406.5191 420.6307 437.9311 444.6167 481.1244 507.8502 523.5078 543.3778 555.4486 607.6336 639.7301 683.2620 694.2958 719.9155 724.5252 782.2894 799.9454 809.1356 824.2952 847.8830 859.9110 916.0133 917.0688 936.2044 1002.3977 1022.7990 1025.7821 1080.3405 1116.8314 1118.3312 1139.0794 1142.6913 1162.1731 1209.7282 1225.2961 1244.2015 1268.0463 1325.7220 1359.2754 1387.2526 1400.0537 1425.7463 1445.0652 1452.7133 1466.5488 1475.7909 1517.1238 1571.2525 1590.8556 1598.3375 1603.7799 1633.7088 2963.9213 3052.9214 3126.5216 3134.4253 3159.3301 3167.5612 3175.4004 3178.5213 3182.4467 3566.2126 3714.0017 5.8981 6.3961 6.7355 4.0683 4.9307 8.2667 8.2754 5.9782 2.5808 3.8850 3.3264 1.9419 4.4809 4.4678 3.6886 1.4893 7.1537 5.3695 8.2210 7.8930 3.2670 2.6963 1.1211 5.6639 3.5566 4.3308 5.3869 6.7192 6.2829 5.4364 4.3106 5.4532 4.2631 5.2343 1.5385 1.4421 5.4116 1.5387 1.3821 3.9218 1.4979 1.3334 4.9407 1.5971 3.9402 2.4427 1.2730 1.9506 1.2692 1.2962 1.4046 4.1164 4.2787 1.3462 1.4499 3.0653 4.8361 5.7882 4.1505 3.0710 1.5228 2.4197 1.0490 1.0734 3.5582 8.0713 6.0673 7.2280 1.7060 2.7577 1.0327 1.1041 1.1000 1.0891 1.0882 1.0955 1.0919 1.0963 1.0937 1.0443 1.1046 0.0002 0.0028 0.0081 0.0210 0.0263 0.0939 0.1086 0.0949 0.0549 0.0869 0.0911 0.0819 0.2192 0.2686 0.2267 0.1096 0.5801 0.4540 0.8005 0.8228 0.3692 0.3140 0.1529 0.8607 0.5743 0.7534 0.9792 1.4617 1.5150 1.4953 1.2243 1.6652 1.3185 1.8873 0.5801 0.5563 2.1664 0.6518 0.6022 1.9388 0.7422 0.6886 2.9250 0.9844 2.4427 1.6798 0.9355 1.4373 0.9702 0.9972 1.1178 3.5493 3.7848 1.2278 1.3736 3.1742 5.2645 6.5631 4.7934 3.6781 1.8736 3.0086 1.3293 1.3774 4.8253 11.7404 9.0470 10.8794 2.5853 4.3366 5.3452 6.0631 6.3351 6.3041 6.3994 6.4759 6.4868 6.5259 6.5262 7.8252 8.9773 0.1738 0.0633 0.1226 4.8193 3.0543 1.5393 2.7719 0.1423 0.0807 4.8990 2.1874 0.9287 0.9709 17.4603 20.4170 158.6266 14.2633 4.5697 5.9103 5.2606 6.2213 11.7207 82.1067 5.7377 5.5572 5.6696 14.2460 23.4388 6.2398 8.0277 4.7288 19.3073 6.7176 29.2854 43.7807 36.1692 12.6416 40.7816 22.0807 51.0420 11.2595 0.0400 60.5461 1.6680 106.7373 47.6821 2.7114 90.7515 16.8842 16.8780 14.8400 155.2577 208.5336 18.9551 16.3561 39.1179 15.4191 5.0782 5.1804 10.9505 135.2155 248.7883 14.2162 43.0362 310.6417 29.7837 12.2101 26.6600 40.3021 192.4157 56.0544 42.5741 23.4391 21.3908 1.0146 4.6192 0.8935 0.8635 0.3746 105.0426 36.0847 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.01 -0.07 0.08 -0.02 0.16 0.00 0.05 -0.15 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