Gaussian 09 GINC-KIMIK2019 CBGUSER 000173917 EM64L-G09RevD.01 15-Sep-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 446.4228095999998 0 1 AuxInfo=1/0/N:24,18,22,25,23,21,16,17,20,13,12,14,15,19,5,4,3,1,2,6,7,8,11,10,9/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.2/rA:29ClClClClClFFFONN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s10;s11s12;s9s12;s10s11;s1s13;s2s14;s16s17;s6s7s8s15;s9;s3s20;s20;s4s22;s21;s5s23s24;s10;s18;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28074.inp" -scrdir="/scratch/" chk=000173917.chk nprocshared=4 mem=7GB #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 000173917 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 35 35 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R31 1 2 3 4 5 6 7 8 9 9 10 10 10 11 11 12 12 13 14 15 16 17 18 20 20 21 22 22 23 24 24 16 17 21 23 25 19 19 19 14 20 12 15 26 13 15 13 14 16 17 19 18 18 27 21 22 24 23 28 25 25 29 1.7004 1.7284 1.7253 1.7289 1.7289 1.3729 1.3727 1.3714 1.3651 1.3829 1.3714 1.367 1.0105 1.376 1.3143 1.3922 1.3952 1.4051 1.3987 1.4746 1.4004 1.3967 1.0887 1.3849 1.3854 1.3949 1.3948 1.0869 1.395 1.395 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 14 12 12 15 13 10 10 13 11 11 12 9 9 12 10 10 11 1 1 13 2 2 14 16 16 17 6 6 6 7 7 8 9 9 21 3 3 20 20 20 23 4 4 22 21 21 25 5 5 23 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 15 26 26 15 13 14 14 12 16 16 12 17 17 11 19 19 13 18 18 14 18 18 17 27 27 7 8 15 8 15 15 21 22 22 20 24 24 23 28 28 22 25 25 25 29 29 23 24 24 117.5551 107.7768 126.4876 125.726 105.0444 104.3913 132.2879 123.3208 110.8239 130.009 119.1671 121.3069 121.9452 116.7479 111.9636 121.3017 126.7348 117.4719 124.0341 118.494 120.2403 118.5133 121.2464 121.0239 119.0614 119.9147 104.3602 104.82 114.2747 104.8237 114.2375 113.2775 120.5524 118.0466 121.401 121.6363 119.0475 119.3162 119.2913 120.7435 119.9612 117.8016 122.1909 120.0075 119.9905 119.8953 120.1143 122.1909 117.8156 119.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 20 20 14 14 15 15 26 26 12 12 26 26 15 15 13 13 10 10 14 14 10 10 13 13 11 11 12 12 9 9 12 12 10 10 10 11 11 11 1 1 13 13 2 2 14 14 9 9 22 22 9 9 21 21 3 3 20 20 20 20 28 28 4 4 22 22 21 21 29 29 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 14 14 20 20 12 12 12 12 15 15 15 15 13 13 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 12 17 21 22 13 14 13 14 11 19 11 19 12 16 10 19 11 16 11 16 9 17 9 17 1 18 1 18 2 18 2 18 6 7 8 6 7 8 17 27 17 27 16 27 16 27 3 24 3 24 23 28 23 28 25 29 25 29 4 25 4 25 5 24 5 24 5 23 5 23 -60.0007 119.9872 119.9981 -60.0116 -0.0117 179.9868 178.9087 -1.0928 0.0092 179.9917 -178.9217 1.0609 -0.0055 -179.9966 -0.0023 -179.9837 0.0108 -179.9971 -179.9879 0.0043 -0.0023 -179.9909 179.9959 0.0074 -0.0143 179.9846 179.9952 -0.0059 0.0073 179.9939 179.9958 -0.0176 -179.9706 -59.8773 60.0645 0.0093 120.1025 -119.9556 179.9946 0.0057 -0.0042 -179.9931 -179.9966 -0.0078 0.0165 -179.9947 0.0171 179.989 -179.9728 -0.0009 -179.9788 -0.7051 0.0114 179.2851 179.9695 -0.0375 -0.0031 179.9899 179.9753 -0.0178 0.6958 -179.2973 -0.0043 -179.9789 179.9884 0.0139 -179.9791 -0.0034 0.028 -179.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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= 15931 NPrTT= 79138 LenC2= 12521 LenP2D= 37917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.26D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00819 0.01386 0.01522 0.01707 0.01949 0.02061 0.02094 0.02110 0.02134 0.02153 0.02155 0.02158 0.02161 0.02180 0.02205 0.02219 0.02241 0.02258 0.02306 0.02572 0.03218 0.03532 0.04602 0.10733 0.11117 0.15086 0.15757 0.15951 0.16001 0.17627 0.20135 0.21009 0.22843 0.22897 0.23614 0.23793 0.24254 0.24491 0.24873 0.24981 0.24999 0.25026 0.25119 0.25167 0.25289 0.25762 0.26381 0.27619 0.29656 0.31663 0.32459 0.32682 0.33340 0.34704 0.35001 0.35094 0.35229 0.37173 0.39842 0.41473 0.42221 0.42685 0.43391 0.44469 0.45270 0.45804 0.46101 0.46258 0.46564 0.46699 0.47508 0.48099 0.48795 0.49458 0.50186 0.50480 0.51433 0.53489 0.56471 0.61709 RFO step: Lambda=-1.09255895D-07. 1 2 0.00072533 0.00000061 0.00000069 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.39879 3.42095 3.43210 3.40898 3.40748 2.65345 2.69551 2.66267 2.67637 2.67794 2.62866 2.64239 1.93791 2.65143 2.53217 2.71877 2.66767 2.67735 2.65616 2.82895 2.65189 2.68920 2.06459 2.67092 2.66640 2.65593 2.66101 2.06589 2.67092 2.66568 2.06513 2.06629 1.85487 2.20935 2.21655 1.82033 1.84016 2.29687 2.14609 1.92358 2.29137 2.06803 2.08734 2.15990 2.03085 1.98579 2.12035 2.17697 2.09973 2.09756 2.08584 2.08200 2.06584 2.13534 2.09970 2.09905 2.08443 1.87127 1.86664 1.97295 1.86370 1.91294 1.97049 2.06798 2.12806 2.08499 2.08821 2.08217 2.11234 2.09074 2.09317 2.09905 2.06663 2.11548 2.10101 2.08180 2.10499 2.09627 2.12033 2.06753 2.09530 -1.46422 1.78972 2.21941 -0.99304 -0.00443 -3.13367 3.06645 -0.06279 -0.00089 -3.13035 -3.07138 0.08235 -0.00860 3.10997 0.00589 3.13489 0.00824 -3.11367 3.13882 0.01691 0.05525 3.09263 -3.07215 -0.03477 0.02186 -3.10806 3.13888 0.00896 -0.07499 3.06083 -3.10757 0.02825 -2.18010 -0.09387 1.98121 0.97501 3.06123 -1.14687 3.13808 -0.00188 -0.01517 3.12806 3.13176 -0.01146 -0.00411 3.13586 -0.11896 3.05570 3.09170 -0.01684 -3.06647 0.05214 0.00360 3.12221 -3.09453 0.03035 0.01412 3.13899 -3.14137 0.01208 0.02328 -3.10645 0.00428 3.13896 3.13367 -0.01483 3.13663 0.00174 0.01167 -3.12322 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00004 0.00012 0.00004 0.00004 0.00004 0.00004 0.00006 0.00000 0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00008 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00005 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00006 0.00006 -0.00003 0.00004 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 0.00004 0.00000 0.00000 -0.00009 0.00003 0.00004 0.00004 0.00005 0.00003 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00007 0.00001 -0.00001 -0.00001 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00011 -0.00005 -0.00010 0.00011 -0.00003 0.00006 -0.00003 -0.00005 0.00005 0.00000 0.00009 -0.00010 0.00002 -0.00014 0.00001 0.00013 -0.00003 -0.00002 0.00005 -0.00005 0.00002 0.00003 -0.00007 0.00002 0.00005 -0.00005 -0.00004 0.00012 -0.00012 0.00012 -0.00005 0.00005 -0.00005 0.00000 -0.00005 0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00012 -0.00011 -0.00014 0.00007 0.00022 -0.00045 -0.00030 -0.00015 -0.00013 0.00037 0.00039 -0.00011 -0.00023 0.00016 0.00013 0.00003 0.00012 -0.00011 -0.00001 -0.00021 -0.00009 -0.00003 0.00008 0.00013 0.00011 0.00001 -0.00001 -0.00020 0.00000 -0.00033 -0.00014 -0.00031 -0.00021 -0.00032 -0.00028 -0.00018 -0.00028 -0.00006 0.00008 -0.00004 0.00009 0.00032 0.00018 0.00012 -0.00001 -0.00011 -0.00004 -0.00008 -0.00001 0.00001 0.00009 -0.00001 0.00007 0.00009 0.00003 0.00002 -0.00004 0.00016 0.00003 0.00007 -0.00006 -0.00008 -0.00015 0.00005 -0.00002 -0.00007 0.00000 -0.00001 0.00006 0.00004 0.00004 -0.00006 0.00011 0.00009 0.00003 0.00023 0.00003 0.00006 0.00010 0.00004 0.00013 -0.00001 0.00002 -0.00008 0.00001 0.00000 -0.00004 0.00005 0.00011 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00001 -0.00004 0.00001 -0.00004 -0.00009 0.00016 -0.00004 -0.00002 0.00004 0.00005 -0.00009 0.00001 -0.00013 0.00012 0.00013 -0.00015 0.00001 0.00007 -0.00018 0.00012 0.00009 -0.00003 -0.00006 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00004 -0.00016 -0.00015 0.00010 0.00013 -0.00004 0.00010 0.00003 -0.00009 0.00004 0.00004 0.00003 -0.00007 -0.00002 -0.00003 0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00065 0.00082 -0.00002 -0.00019 -0.00003 -0.00010 0.00038 0.00031 0.00010 -0.00023 -0.00032 -0.00066 0.00009 0.00001 -0.00012 0.00022 -0.00004 0.00004 0.00002 0.00009 0.00015 -0.00002 0.00008 -0.00009 0.00027 -0.00002 0.00018 -0.00011 -0.00003 -0.00004 0.00013 0.00011 0.00230 0.00214 0.00235 0.00193 0.00177 0.00197 -0.00016 -0.00023 0.00013 0.00006 -0.00015 -0.00008 -0.00013 -0.00007 -0.00024 -0.00026 -0.00007 -0.00008 0.00022 0.00020 0.00005 0.00002 0.00002 0.00011 0.00004 0.00012 -0.00010 0.00004 -0.00007 0.00006 -0.00003 0.00005 -0.00016 -0.00008 0.00012 0.00004 0.00004 -0.00004 0.00010 0.00005 -0.00002 0.00011 0.00009 -0.00005 0.00027 0.00006 0.00010 0.00015 0.00007 0.00013 -0.00001 0.00007 -0.00007 0.00000 -0.00002 -0.00004 0.00006 0.00018 0.00001 -0.00002 -0.00001 -0.00004 0.00002 0.00003 -0.00004 -0.00001 0.00001 -0.00004 0.00000 -0.00009 0.00002 0.00011 -0.00013 0.00010 0.00000 0.00012 -0.00012 -0.00004 -0.00008 0.00012 0.00023 -0.00026 0.00003 -0.00007 -0.00017 0.00024 0.00006 -0.00004 -0.00001 -0.00005 0.00000 0.00005 -0.00007 0.00006 0.00001 -0.00020 -0.00019 0.00022 0.00001 0.00008 0.00005 0.00009 -0.00014 0.00004 -0.00001 0.00004 -0.00003 -0.00003 -0.00004 0.00007 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00067 0.00071 -0.00014 -0.00033 0.00003 0.00013 -0.00008 0.00002 -0.00005 -0.00036 0.00005 -0.00026 -0.00002 -0.00021 0.00004 0.00036 -0.00001 0.00016 -0.00009 0.00008 -0.00006 -0.00011 0.00005 -0.00001 0.00040 0.00009 0.00019 -0.00012 -0.00023 -0.00005 -0.00020 -0.00002 0.00199 0.00193 0.00203 0.00164 0.00159 0.00169 -0.00022 -0.00015 0.00009 0.00015 0.00017 0.00010 -0.00001 -0.00008 -0.00035 -0.00029 -0.00015 -0.00010 0.00023 0.00029 0.00003 0.00010 0.00011 0.00014 0.00006 0.00008 0.00006 0.00007 0.00000 0.00000 -0.00011 -0.00010 -0.00011 -0.00010 0.00005 0.00004 0.00003 0.00002 3.39889 3.42101 3.43208 3.40909 3.40758 2.65339 2.69578 2.66274 2.67646 2.67809 2.62873 2.64252 1.93790 2.65150 2.53210 2.71877 2.66765 2.67731 2.65621 2.82913 2.65190 2.68917 2.06459 2.67088 2.66642 2.65595 2.66097 2.06589 2.67093 2.66564 2.06513 2.06621 1.85489 2.20946 2.21641 1.82043 1.84016 2.29699 2.14597 1.92353 2.29129 2.06815 2.08757 2.15965 2.03087 1.98572 2.12019 2.17721 2.09979 2.09751 2.08583 2.08194 2.06584 2.13539 2.09964 2.09911 2.08444 1.87107 1.86645 1.97318 1.86371 1.91302 1.97054 2.06807 2.12792 2.08503 2.08820 2.08220 2.11231 2.09071 2.09313 2.09912 2.06665 2.11546 2.10101 2.08180 2.10497 2.09629 2.12032 2.06753 2.09532 -1.46355 1.79043 2.21927 -0.99337 -0.00439 -3.13354 3.06637 -0.06277 -0.00094 -3.13070 -3.07134 0.08208 -0.00862 3.10976 0.00593 3.13525 0.00823 -3.11351 3.13873 0.01699 0.05520 3.09252 -3.07210 -0.03478 0.02226 -3.10797 3.13906 0.00884 -0.07522 3.06078 -3.10777 0.02822 -2.17812 -0.09194 1.98324 0.97665 3.06282 -1.14518 3.13786 -0.00202 -0.01509 3.12821 3.13192 -0.01136 -0.00412 3.13578 -0.11930 3.05540 3.09154 -0.01693 -3.06625 0.05243 0.00363 3.12231 -3.09441 0.03048 0.01417 3.13907 -3.14131 0.01215 0.02328 -3.10645 0.00417 3.13886 3.13356 -0.01494 3.13668 0.00178 0.01170 -3.12320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000021 0.004526 0.000725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.301009e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 9 9 10 10 10 11 11 12 12 13 14 15 16 17 18 20 20 21 22 22 23 24 24 16 17 21 23 25 19 19 19 14 20 12 15 26 13 15 13 14 16 17 19 18 18 27 21 22 24 23 28 25 25 29 1.7986 1.8103 1.8162 1.804 1.8032 1.4041 1.4264 1.409 1.4163 1.4171 1.391 1.3983 1.0255 1.4031 1.34 1.4387 1.4117 1.4168 1.4056 1.497 1.4033 1.4231 1.0925 1.4134 1.411 1.4055 1.4081 1.0932 1.4134 1.4106 1.0928 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 14 12 12 15 13 10 10 13 11 11 12 9 9 12 10 10 11 1 1 13 2 2 14 16 16 17 6 6 6 7 7 8 9 9 21 3 3 20 20 20 23 4 4 22 21 21 25 5 5 23 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 15 26 26 15 13 14 14 12 16 16 12 17 17 11 19 19 13 18 18 14 18 18 17 27 27 7 8 15 8 15 15 21 22 22 20 24 24 23 28 28 22 25 25 25 29 29 23 24 24 118.3898 106.2765 126.5865 126.9987 104.2973 105.4334 131.6009 122.9619 110.2129 131.2858 118.4891 119.5959 123.7534 116.3589 113.7775 121.4873 124.7312 120.3056 120.1812 119.5099 119.2896 118.3638 122.3458 120.3041 120.2667 119.4291 107.216 106.9505 113.042 106.7824 109.6034 112.9009 118.4868 121.929 119.4609 119.6454 119.2995 121.0284 119.7904 119.93 120.2664 118.4092 121.2079 120.3793 119.2785 120.6069 120.1076 121.4862 118.4608 120.0519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 20 20 14 14 15 15 26 26 12 12 26 26 15 15 13 13 10 10 14 14 10 10 13 13 11 11 12 12 9 9 12 12 10 10 10 11 11 11 1 1 13 13 2 2 14 14 9 9 22 22 9 9 21 21 3 3 20 20 20 20 28 28 4 4 22 22 21 21 29 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 14 14 20 20 12 12 12 12 15 15 15 15 13 13 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 12 17 21 22 13 14 13 14 11 19 11 19 12 16 10 19 11 16 11 16 9 17 9 17 1 18 1 18 2 18 2 18 6 7 8 6 7 8 17 27 17 27 16 27 16 27 3 24 3 24 23 28 23 28 25 29 25 29 4 25 4 25 5 24 5 24 5 23 5 -83.8937 102.5434 127.1626 -56.8969 -0.2537 -179.5459 175.6946 -3.5976 -0.051 -179.3556 -175.9774 4.718 -0.4928 178.1884 0.3373 179.6157 0.4723 -178.4002 179.8414 0.9689 3.1658 177.1945 -176.021 -1.9922 1.2525 -178.0788 179.8444 0.5131 -4.2965 175.3724 -178.0506 1.6183 -124.9106 -5.3786 113.5147 55.8637 175.3957 -65.711 179.7986 -0.1075 -0.8693 179.2246 179.4365 -0.6566 -0.2353 179.6716 -6.8157 175.0786 177.1411 -0.9646 -175.6961 2.9875 0.206 178.8896 -177.3033 1.7387 0.8088 179.8509 -179.9871 0.6924 1.3338 -177.9867 0.245 179.849 179.5461 -0.8498 179.7158 0.0999 0.6689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 446.4228095999998 AuxInfo=1/0/N:24,18,22,25,23,21,16,17,20,13,12,14,15,19,5,4,3,1,2,6,7,8,11,10,9/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.2/rA:29ClClClClClFFFONN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s10;s11s12;s9s12;s10s11;s1s13;s2s14;s16s17;s6s7s8s15;s9;s3s20;s20;s4s22;s21;s5s23s24;s10;s18;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.425052 0.000000 8.030835 5.934557 0.000000 8.287546 6.069906 6.242998 0.000000 10.034949 8.045158 5.359156 3.237076 0.000000 5.569212 8.523728 6.591528 8.655611 8.549438 0.000000 6.476744 8.108394 4.926688 8.476546 7.872676 2.168875 0.000000 6.461342 8.088359 5.231655 7.064614 6.492792 2.174575 2.174524 0.000000 5.907695 3.010207 3.005684 5.049007 5.881361 6.688813 5.785721 5.767809 0.000000 4.819624 5.238892 3.584496 6.053852 6.327011 3.662317 3.002879 2.986353 3.031148 0.000000 3.107590 5.878507 5.776360 7.242714 8.035190 2.832037 3.460486 3.446226 4.677201 2.222617 0.000000 3.955708 3.987060 4.108009 5.832773 6.747832 4.590506 4.228529 4.210118 2.406183 1.371391 2.278953 0.000000 2.658960 4.518795 5.433874 6.621350 7.790030 4.164081 4.402228 4.384785 3.696048 2.183576 1.375997 1.392203 0.000000 4.543123 2.716451 3.975911 5.410947 6.621641 5.977807 5.439941 5.420920 1.365136 2.530278 3.608754 1.395237 2.453364 0.000000 4.383425 6.184823 4.792409 6.904990 7.193889 2.392449 2.391837 2.377747 4.331272 1.367034 1.314266 2.212294 2.135294 3.589810 0.000000 1.700448 4.007123 6.458413 7.009161 8.654251 5.340928 5.750383 5.732572 4.209112 3.517836 2.520612 2.412275 1.405055 2.844062 3.516783 0.000000 4.028526 1.728435 5.281042 5.873525 7.613570 6.824785 6.556574 6.536848 2.416748 3.716396 4.150680 2.379034 2.790848 1.398733 4.521646 2.434807 0.000000 2.741943 2.691331 6.373811 6.652386 8.557638 6.562392 6.687423 6.668208 3.692098 4.093976 3.737429 2.751686 2.410960 2.436014 4.495471 1.400409 1.396744 0.000000 5.572609 7.605683 5.229787 7.663337 7.425550 1.372874 1.372739 1.371430 5.492079 2.477477 2.494010 3.618803 3.580929 4.948946 1.474610 4.927459 5.971289 5.964652 0.000000 6.647344 3.995530 2.720468 3.972816 4.498446 6.719890 5.822882 5.395129 1.382942 3.194486 5.068707 2.985804 4.301877 2.350068 4.503493 4.996657 3.449854 4.632364 5.457499 0.000000 7.604224 5.277510 1.725293 4.517707 3.987144 6.658554 5.442185 5.079216 2.403629 3.408758 5.552220 3.715280 5.066270 3.423468 4.689055 5.994956 4.679746 5.814388 5.311861 1.384858 0.000000 6.724047 4.051483 4.012515 2.680301 4.026930 7.224924 6.672190 5.844325 2.373550 3.943322 5.477404 3.576615 4.664927 2.930434 5.082313 5.167315 3.667880 4.728196 6.066577 1.385444 2.415907 0.000000 7.758413 5.385175 4.514770 1.728871 2.739496 7.647892 7.135158 5.986188 3.650645 4.732169 6.293720 4.658367 5.689437 4.243404 5.760449 6.298257 5.022784 5.989669 6.503813 2.399146 2.789621 1.394827 0.000000 8.532595 6.359294 2.694337 4.026948 2.680706 7.115106 6.000627 5.241632 3.670450 4.296847 6.358895 4.765704 6.022917 4.597867 5.416564 6.993382 5.803184 6.879622 5.806052 2.399025 1.394918 2.789905 2.416114 0.000000 8.601702 6.404267 3.995484 2.739442 1.728930 7.596194 6.830461 5.700261 4.153016 4.883673 6.695344 5.163407 6.294995 4.927863 5.910782 7.125418 5.944845 6.954395 6.383781 2.770293 2.416041 2.416117 1.394960 1.395019 0.000000 5.819198 5.596887 2.711366 5.910896 5.724435 4.094797 2.973677 2.970848 2.952572 1.010459 3.186474 2.133024 3.169159 2.919389 2.122017 4.457076 4.261496 4.873197 2.758504 2.850968 2.678321 3.782468 4.423764 3.526400 4.316744 0.000000 2.917074 2.823978 7.360489 7.242582 9.398972 7.482230 7.716418 7.697144 4.570811 5.180004 4.652219 3.840412 3.396849 3.417767 5.519631 2.151207 2.157080 1.088733 6.976833 5.529690 6.773155 5.504073 6.755555 7.824364 7.816735 5.960060 0.000000 6.228187 3.354929 4.874559 2.806250 4.893189 7.561808 7.222532 6.410303 2.607103 4.324287 5.501172 3.633195 4.517275 2.817613 5.364620 4.726987 3.132529 4.109814 6.507292 2.154119 3.401075 1.086862 2.154302 3.876721 3.400762 4.394139 4.744161 0.000000 9.368548 7.349750 2.831854 4.895913 2.809898 7.363142 6.073792 5.392652 4.553950 4.879197 6.979258 5.548679 6.792777 5.499450 5.908826 7.859577 6.765454 7.827813 6.058913 3.386099 2.154681 3.877972 3.402975 1.088069 2.157103 3.989236 8.802674 4.964786 0.000000 0.1675329 0.1141294 0.0875741 -24.32495 -24.32433 -24.31641 -18.84465 -14.10318 -14.03749 -10.17996 -10.02071 -10.01872 -10.01459 -10.00628 -10.00547 -10.00535 -9.99803 -9.99325 -9.99227 -9.97147 -9.96382 -9.95952 -9.94902 -9.23347 -9.22121 -9.22115 -9.21816 -9.21025 -7.05908 -7.04699 -7.04698 -7.04563 -7.04427 -7.04394 -7.03590 -7.03305 -7.03295 -7.03217 -7.03215 -7.03008 -7.02911 -7.02226 -7.02094 -1.24020 -1.14706 -1.14040 -1.06023 -1.01436 -0.89326 -0.87703 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74382 1.22403 0.97466 1.00913 1.09592 0.91186 1.78724 1.80415 1.79736 0.22804 0.22641 0.22754 0.73236 0.95065 0.85735 0.60115 0.91336 0.83114 0.74383 1.22402 0.97471 1.00937 1.09322 0.92026 1.79727 1.78973 1.80138 0.22731 0.22787 0.22730 0.85874 0.76393 0.90741 0.81592 0.65295 0.91591 0.74383 1.22402 0.97478 1.00929 1.09279 0.92432 1.80026 1.80106 1.78707 0.22720 0.22687 0.22817 0.89487 0.90876 0.72870 0.89124 0.87363 0.60450 0.74383 1.22402 0.97471 1.00946 1.09419 0.91937 1.80083 1.80056 1.78697 0.22718 0.22706 0.22816 0.90248 0.90085 0.72777 0.89218 0.87347 0.60890 0.74383 1.22402 0.97468 1.00955 1.09403 0.91877 1.79258 1.79630 1.79949 0.22790 0.22744 0.22708 0.79696 0.84632 0.88768 0.73247 0.79114 0.85001 1.13100 0.86122 1.03340 0.89886 1.19168 1.38174 1.35105 0.34961 0.46242 0.45259 1.13099 0.86125 1.03004 0.90512 1.40630 1.35166 1.17095 0.49688 0.44818 0.33210 1.13099 0.86126 1.02993 0.90457 1.25581 1.33579 1.33816 0.39180 0.43777 0.44807 1.13213 0.85956 0.93178 0.88987 1.02964 1.26635 1.20501 0.18891 0.37802 0.37767 1.15907 0.83106 0.83195 0.72879 1.04764 0.99101 1.11727 0.22299 0.10423 0.37267 1.15973 0.83028 0.88967 0.74506 1.09172 0.90986 0.93557 0.23483 -0.10468 0.25186 1.17417 0.81382 0.76182 0.22716 0.93651 0.83862 0.88761 0.04736 -0.06097 0.15060 1.17419 0.81382 0.76004 0.33016 0.88411 0.90624 0.87062 0.11246 -0.23823 0.17549 1.17421 0.81392 0.75795 0.24784 0.80563 0.94216 0.86179 0.10935 -0.24134 0.14953 1.17416 0.81417 0.77374 0.25236 0.84786 0.91033 0.88079 0.17920 -0.07881 0.20184 1.17430 0.81385 0.73842 0.75146 0.83016 0.95263 0.83414 0.02669 0.14262 0.17654 1.17431 0.81386 0.73976 0.71536 0.89646 0.84975 0.86780 0.12360 -0.04355 0.23841 1.17429 0.81403 0.74639 0.51553 0.87118 0.94883 0.82702 0.01774 0.14814 0.15870 1.17468 0.81377 0.81201 0.32763 0.72251 0.91534 0.71928 0.07693 0.11858 0.07021 1.17432 0.81389 0.77001 0.23536 0.82852 0.86296 0.89468 0.11127 -0.14805 -0.09175 1.17428 0.81390 0.73846 0.68972 0.90113 0.91114 0.81924 0.21082 0.17108 0.02043 1.17428 0.81397 0.75201 0.50631 0.84941 0.91748 0.88970 0.09827 0.19491 0.07416 1.17433 0.81390 0.74323 0.65130 0.88370 0.90420 0.82032 0.12567 -0.00837 0.01419 1.17432 0.81401 0.75136 0.50463 0.84303 0.91754 0.87835 0.08987 0.17774 0.01408 1.17431 0.81393 0.74301 0.64854 0.83388 0.87825 0.90064 0.10197 -0.02021 0.07223 0.48630 0.15737 0.50873 0.21347 0.50803 0.19580 0.50837 0.20284 3.1191 1.4918 -1.0161 3.6037 -187.2370 -176.0304 -179.0768 -11.1961 1.4441 6.8576 -6.4556 4.7510 1.7046 -11.1961 1.4441 6.8576 -105.2242 -55.4131 -30.9055 -31.8022 -17.3371 -37.7687 -50.4664 -37.4482 -7.8208 4.6136 -8500.3256 -4882.2144 -1976.0690 251.4817 -129.1638 218.3220 -27.3191 -101.9656 -50.0359 -2179.0918 -1726.7115 -1158.6438 13.5397 -52.8114 114.3164 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 0 446.4228095999998 AuxInfo=1/0/N:24,18,22,25,23,21,16,17,20,13,12,14,15,19,5,4,3,1,2,6,7,8,11,10,9/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.2/rA:29ClClClClClFFFONN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s10;s11s12;s9s12;s10s11;s1s13;s2s14;s16s17;s6s7s8s15;s9;s3s20;s20;s4s22;s21;s5s23s24;s10;s18;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548448 0.000000 8.273755 6.078642 0.000000 8.889894 5.602563 6.424450 0.000000 10.748578 7.738358 5.539568 3.289888 0.000000 6.011869 8.519828 6.193060 10.256501 10.232438 0.000000 6.950936 8.016468 4.340837 8.808786 8.270367 2.278561 0.000000 6.126321 8.495935 6.111532 9.050406 8.960079 2.260665 2.276097 0.000000 6.095108 3.105858 3.010738 5.235529 6.040291 6.497539 5.408123 6.420250 0.000000 5.032181 5.332645 3.560953 6.949403 7.289597 3.544902 2.712755 3.470714 3.041363 0.000000 3.288261 6.011912 5.852058 8.213061 9.076086 3.030102 3.670202 3.100086 4.763891 2.293819 0.000000 4.123214 4.074223 4.155265 6.451552 7.395959 4.536267 4.082626 4.488650 2.444070 1.391029 2.330969 0.000000 2.795323 4.628908 5.533982 7.325522 8.543276 4.264993 4.500249 4.288055 3.783442 2.251668 1.403074 1.438712 0.000000 4.681778 2.782528 4.052209 5.653789 6.896599 5.892512 5.238015 5.826967 1.416273 2.556422 3.674228 1.411670 2.504546 0.000000 4.579820 6.291365 4.804198 7.970587 8.360987 2.420364 2.389254 2.422408 4.370497 1.398292 1.339968 2.231699 2.166266 3.626181 0.000000 1.798562 4.100285 6.574191 7.473124 9.179454 5.502223 5.914793 5.554919 4.296749 3.586125 2.568886 2.453928 1.416795 2.883290 3.564451 0.000000 4.111113 1.810290 5.386163 5.884621 7.701611 6.790759 6.457181 6.771396 2.488694 3.747345 4.202732 2.393827 2.819323 1.405577 4.552799 2.451480 0.000000 2.782428 2.783874 6.508449 6.813347 8.802916 6.641878 6.753420 6.671523 3.792030 4.157807 3.792198 2.794644 2.436248 2.478125 4.544249 1.403321 1.423062 0.000000 5.776241 7.737476 5.239413 8.940722 8.881843 1.404143 1.426403 1.409027 5.551955 2.526448 2.514411 3.664269 3.627106 5.013264 1.497016 4.990398 6.028101 6.033424 0.000000 6.933054 3.838223 2.799217 4.087629 4.626911 7.056892 5.619360 6.566559 1.417105 3.561850 5.430510 3.241012 4.578430 2.433629 4.896248 5.166890 3.434466 4.702392 5.919135 0.000000 7.978763 5.196310 1.816187 4.609477 4.080197 7.035718 5.248149 6.500913 2.432379 3.835816 5.984073 4.009923 5.403486 3.550874 5.160336 6.232504 4.732030 5.952252 5.872156 1.413389 0.000000 7.101299 3.698408 4.112014 2.766628 4.121207 8.023399 6.660923 7.262371 2.472668 4.526073 6.061750 3.984203 5.102161 3.066548 5.727127 5.433174 3.624173 4.806386 6.815725 1.410999 2.439322 0.000000 8.263613 4.982820 4.620993 1.803953 2.812697 8.859697 7.280778 7.837948 3.748488 5.496866 7.086259 5.170181 6.264533 4.415029 6.646720 6.663328 4.999441 6.109498 7.563456 2.438869 2.805769 1.408146 0.000000 9.040157 6.181544 2.787860 4.119368 2.768676 7.986839 6.026917 7.153282 3.729348 4.956394 7.032664 5.201577 6.524233 4.773698 6.177856 7.340689 5.860787 7.055885 6.738305 2.453745 1.405456 2.831999 2.446303 0.000000 9.165845 6.088990 4.101312 2.809650 1.803163 8.851036 7.007466 7.796644 4.238222 5.685961 7.527997 5.690201 6.898054 5.119887 6.852825 7.526084 5.968072 7.120336 7.536916 2.823995 2.429881 2.448179 1.413389 1.410620 0.000000 6.041573 5.681225 2.629971 6.858194 6.775910 3.883332 2.468645 3.800219 2.940723 1.025499 3.272556 2.164970 3.250795 2.949262 2.175490 4.534987 4.296654 4.944727 2.835766 3.267506 3.186381 4.411360 5.255839 4.291502 5.212701 0.000000 2.922796 2.891948 7.498907 7.235803 9.508652 7.599205 7.826547 7.648057 4.664333 5.249030 4.718834 3.886834 3.430711 3.453961 5.579093 2.169900 2.178664 1.092536 7.055363 5.543285 6.859486 5.477604 6.747326 7.918959 7.867656 6.032984 0.000000 6.546042 2.906787 4.972730 2.889885 4.987166 8.316339 7.209392 7.612480 2.718500 4.830919 6.028950 3.994685 4.909458 2.927943 5.934840 4.955057 3.044593 4.144320 7.169282 2.173781 3.431393 1.093223 2.174813 3.924995 3.439387 4.925987 4.662838 0.000000 9.900331 7.210588 2.922569 4.984459 2.889881 8.231650 6.118434 7.398485 4.605773 5.512167 7.653528 5.968703 7.292444 5.677255 6.667473 8.217530 6.842359 8.021619 7.014356 3.445023 2.175674 3.924781 3.437146 1.092818 2.175009 4.718849 8.921825 5.017810 0.000000 0.1751373 0.0978806 0.0746295 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= 267 269 270 270 270 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= 15931 NPrTT= 79138 LenC2= 12243 LenP2D= 36708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 267 268 268 268 268 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -3318.43666927667 -3318.45166219801 -0.014992921334 -3318.71301371085 -0.261351512839 -3318.68816900705 0.024844703795 -3318.76946046118 -0.081291454126 -3318.78309728384 -0.013636822666 -3318.78374704183 -0.000649757985 -3318.78390416188 -0.000157120056 -3318.78391078707 -0.000006625182 -3318.78391239605 -0.000001608987 -3318.78402105172 -0.000108655670 -3318.78402740978 -0.000006358059 -3318.78402693610 0.000000473688 -3318.78402750259 -0.000000566492 -3318.78402750691 -0.000000004320 -3318.78402750721 -0.000000000298 -3318.78402750727 -0.000000000059 -3318.78402750732 -0.000000000058 -3318.78402751 18 3.310005370990e+03 -1.387299546472e+04 4.234272917414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288596 IEndB= 288596 NGot= 939524096 MDV= 939341243 LenX= 939341243 LenY= 939251998 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22715663e+00 5.86921679e-01 -3.99747660e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 17 17 17 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.042005349 0.012782174 0.024106492 0.022036807 0.027997117 -0.010207404 -0.016475507 -0.012398460 -0.035527440 0.014175078 0.010973595 0.031837874 0.025285019 -0.019030142 0.018219989 -0.026703085 0.004093381 0.015685907 0.003835902 -0.006570140 -0.043312759 0.038689621 -0.011324877 0.020070522 0.010392752 0.006170973 -0.035514836 0.026139171 -0.012577830 -0.014737193 -0.031194813 -0.002994448 0.017042671 0.015211662 0.000071763 -0.008836448 -0.014898388 0.016685502 0.009057170 -0.011891635 0.009017221 0.011043806 -0.002753970 -0.008533488 -0.000355762 0.029515384 -0.002838534 -0.016254464 -0.006120075 -0.021643424 0.000840450 -0.021445004 0.003262847 0.010198741 -0.018949176 -0.000226243 0.009859317 -0.005309322 0.008907311 0.005616115 0.017760271 -0.003830706 0.016171258 0.006278833 0.001731428 0.009897358 -0.009703365 0.001799297 -0.012232463 0.002250138 -0.004587352 -0.004677246 -0.009873336 0.003065918 -0.011476299 0.006816220 -0.004055149 -0.006250782 -0.000246933 0.003450123 0.000179831 -0.002376504 0.003663134 0.000556032 0.001559606 -0.003060992 -0.001000439 0.043312759 0.016068639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3318.82098748753 -3318.82112872613 -0.000141238601 -3318.82112890846 -0.000000182323 -3318.82130461088 -0.000175702427 -3318.82130274462 0.000001866265 -3318.82130575244 -0.000003007817 -3318.82130936850 -0.000003616065 -3318.82130945442 -0.000000085916 -3318.82130945535 -0.000000000929 -3318.82130945567 -0.000000000328 -3318.82130945570 -0.000000000028 -3318.82130946 11 3.307925380645e+03 -1.367457135373e+04 4.136435878570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288596 IEndB= 288596 NGot= 939524096 MDV= 939341243 LenX= 939341243 LenY= 939251998 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.751738 -100.741948 -100.738825 -100.738249 -100.730665 -24.333108 -24.327135 -24.325957 -18.850585 -14.109242 -14.048111 -10.187172 -10.029672 -10.027331 -10.024695 -10.014940 -10.014754 -10.014060 -10.012761 -10.007967 -10.005257 -9.987331 -9.971503 -9.967238 -9.961514 -9.230418 -9.220709 -9.217676 -9.217104 -9.209427 -7.056357 -7.046888 -7.044004 -7.043413 -7.042850 -7.041551 -7.035706 -7.032738 -7.031955 -7.029530 -7.029003 -7.028893 -7.028302 -7.021460 -7.020530 -1.215184 -1.139593 -1.135876 -1.036318 -0.997306 -0.874768 -0.868433 -0.855942 -0.838546 -0.821744 -0.811468 -0.792505 -0.785588 -0.746227 -0.732764 -0.714087 -0.691252 -0.680257 -0.630589 -0.615631 -0.609051 -0.602069 -0.588274 -0.554580 -0.544985 -0.542467 -0.531853 -0.511356 -0.501006 -0.490174 -0.480693 -0.473794 -0.455965 -0.450528 -0.445329 -0.434490 -0.431168 -0.413680 -0.411755 -0.407161 -0.402797 -0.398025 -0.394369 -0.389599 -0.385054 -0.382241 -0.376341 -0.374701 -0.366906 -0.359157 -0.346246 -0.331888 -0.321338 -0.316291 -0.310458 -0.308602 -0.305017 -0.297937 -0.295166 -0.291154 -0.290774 -0.273154 -0.265069 -0.259153 -0.246474 -0.239976 -0.114657 -0.095852 -0.088906 -0.081418 -0.072094 -0.065050 -0.055059 -0.051632 -0.030079 -0.012832 -0.008741 0.022102 0.029277 0.042879 0.056919 0.060561 0.074305 0.098284 0.104680 0.114668 0.122697 0.128176 0.144500 0.157507 0.163368 0.170390 0.176841 0.183445 0.194760 0.203629 0.212239 0.222187 0.235302 0.236303 0.254583 0.258110 0.270125 0.279725 0.283364 0.293435 0.299165 0.302298 0.304582 0.309458 0.313230 0.321379 0.328206 0.331357 0.340166 0.342883 0.345434 0.348638 0.349960 0.353144 0.355868 0.360160 0.362548 0.374001 0.384872 0.385290 0.392783 0.400105 0.413227 0.427025 0.444807 0.455007 0.472378 0.475446 0.480244 0.489737 0.496987 0.504384 0.508755 0.521692 0.525182 0.530606 0.553491 0.574360 0.582763 0.583703 0.597322 0.604427 0.609604 0.615874 0.624575 0.641247 0.656822 0.661395 0.662607 0.666388 0.675117 0.683015 0.691709 0.696133 0.706626 0.721034 0.731451 0.741142 0.746947 0.751604 0.769182 0.800322 0.815674 0.832552 0.840371 0.841739 0.864995 0.878296 0.885284 0.890210 0.899740 0.919412 0.928345 0.937257 0.942038 0.946443 0.973523 0.987395 1.000448 1.019780 1.040642 1.070367 1.070820 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10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74385 1.22399 0.97500 1.00955 1.09658 0.92052 1.78716 1.80267 1.79730 0.22847 0.22693 0.22789 0.72563 0.92697 0.85219 0.65413 0.91630 0.85719 0.74385 1.22400 0.97498 1.00970 1.09388 0.92750 1.79469 1.79075 1.80167 0.22778 0.22812 0.22750 0.82220 0.77232 0.90830 0.79806 0.71114 0.93686 0.74385 1.22400 0.97495 1.00975 1.09315 0.92971 1.79776 1.79747 1.79187 0.22749 0.22756 0.22826 0.86134 0.85821 0.78354 0.86428 0.83685 0.75562 0.74385 1.22399 0.97498 1.00970 1.09577 0.92264 1.79938 1.79733 1.79043 0.22742 0.22763 0.22834 0.88225 0.85591 0.76602 0.87483 0.83638 0.72297 0.74385 1.22399 0.97494 1.00979 1.09575 0.92157 1.78743 1.79983 1.79988 0.22852 0.22739 0.22746 0.72852 0.88815 0.88780 0.66136 0.88029 0.89032 1.13105 0.86121 1.03388 0.91224 1.14570 1.41064 1.34869 0.34035 0.48343 0.46023 1.13103 0.86123 1.03128 0.91036 1.26094 1.33286 1.31353 0.42074 0.45050 0.45058 1.13105 0.86121 1.03351 0.91337 1.40718 1.35250 1.14439 0.49379 0.45436 0.34246 1.13227 0.85944 0.93910 0.91031 0.99989 1.30425 1.14556 0.18809 0.41635 0.37981 1.15915 0.83105 0.83124 0.75022 1.03040 0.98593 1.10161 0.22664 0.14547 0.37468 1.15985 0.83019 0.89546 0.77799 1.07905 0.89395 0.92440 0.24895 -0.09618 0.24806 1.17427 0.81389 0.75922 0.30109 0.92315 0.82679 0.86685 -0.00889 -0.04841 0.15249 1.17428 0.81391 0.75932 0.36459 0.85860 0.89949 0.86021 0.12760 -0.22417 0.16313 1.17429 0.81394 0.75437 0.31013 0.80206 0.92591 0.84405 0.07513 -0.23306 0.14555 1.17427 0.81420 0.77462 0.28173 0.82716 0.89746 0.87010 0.14145 -0.08781 0.19956 1.17443 0.81388 0.73492 0.78789 0.80467 0.93050 0.81608 0.03694 0.06913 0.17490 1.17444 0.81385 0.73670 0.76539 0.85691 0.83305 0.85941 0.11679 -0.04455 0.23079 1.17433 0.81405 0.74878 0.52926 0.85890 0.95090 0.81958 0.04029 0.14874 0.17561 1.17484 0.81375 0.80653 0.39026 0.70795 0.88365 0.70277 0.07755 0.10858 0.06812 1.17441 0.81395 0.76938 0.28252 0.79600 0.88116 0.86458 0.06416 -0.15578 -0.00384 1.17443 0.81390 0.73903 0.72512 0.88591 0.86367 0.80547 0.14206 0.08430 0.10624 1.17432 0.81400 0.75316 0.51704 0.86188 0.91615 0.85667 0.04806 0.20026 0.10978 1.17444 0.81394 0.74096 0.67779 0.87990 0.86494 0.80612 0.06141 -0.02414 0.08302 1.17435 0.81406 0.75358 0.51137 0.86291 0.91677 0.84489 0.05636 0.17477 0.07902 1.17443 0.81398 0.74078 0.67719 0.79873 0.88407 0.87118 0.05118 -0.01399 0.10933 0.47086 0.17065 0.50517 0.21152 0.50356 0.20855 0.50467 0.20528 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 Cl Cl Cl F F F O N N C C C C C C C C C C C C C C H H H H 0.027687 0.006689 -0.005651 0.020189 0.023155 -0.127402 -0.163048 -0.133834 -0.275078 -0.436386 0.038285 0.239557 0.203053 0.387628 0.107262 -0.343329 -0.342787 -0.260433 0.266017 0.513468 -0.340130 -0.251317 -0.078384 -0.188099 -0.106865 0.358496 0.283317 0.287891 0.290049 0.00000 1.13720326e+00 4.69906472e-01 -3.72341829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8905 1.1944 -0.9464 3.2676 -193.2043 -175.0654 -180.5453 -11.4893 1.1992 5.4098 -10.2660 7.8729 2.3930 -11.4893 1.1992 5.4098 -124.4998 -73.5862 -37.4585 -37.2670 -28.1487 -44.2159 -61.3261 -42.5937 -7.8898 1.7307 -10853.7303 -4860.0516 -1681.5398 -164.1496 -167.8150 -135.0364 -287.9932 -104.7768 -314.6828 -2552.0940 -2042.8467 -1100.5883 -81.5968 -57.3491 -1.4225 0 -3318.8213095 9.972E-9 3.161E-5 -7.6324948,5.8533328,1.779162,-8.5419939,0.8915918,4.0220581 C01 [X(C14H4Cl5F3N2O1)] 1.1372033 0.4699065 -0.3723418 @ -0.000004127 0.000008235 0.000018297 0.000012231 0.000007133 0.000006500 -0.000000784 0.000005819 0.000004928 0.000016250 0.000009786 0.000020710 0.000018390 -0.000008845 0.000000200 0.000039085 -0.000034609 0.000035686 0.000061791 -0.000082391 -0.000057528 -0.000021587 -0.000033135 0.000024311 0.000006847 0.000044452 -0.000040036 0.000038388 0.000019002 -0.000013888 0.000062282 -0.000035976 -0.000010806 -0.000008539 0.000017572 0.000013149 0.000049058 0.000082357 -0.000002623 -0.000047757 -0.000024442 0.000024975 -0.000104854 0.000024678 0.000059691 -0.000012814 -0.000031041 -0.000010639 -0.000020759 0.000011095 -0.000005471 0.000006707 0.000010840 0.000004109 -0.000090877 0.000071332 -0.000032941 0.000039816 -0.000049729 0.000021366 -0.000015385 -0.000001608 -0.000015559 0.000010472 0.000011991 0.000001543 -0.000019709 -0.000014575 -0.000036471 0.000011147 0.000009786 0.000010882 -0.000023490 0.000001805 -0.000023253 -0.000002273 -0.000014908 0.000007725 0.000007890 -0.000000251 0.000005734 -0.000005259 -0.000004485 -0.000001929 -0.000002140 0.000000114 -0.000008665 446.4228095999998 AuxInfo=1/0/N:24,18,22,25,23,21,16,17,20,13,12,14,15,19,5,4,3,1,2,6,7,8,11,10,9/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.2/rA:29ClClClClClFFFONN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s10;s11s12;s9s12;s10s11;s1s13;s2s14;s16s17;s6s7s8s15;s9;s3s20;s20;s4s22;s21;s5s23s24;s10;s18;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000173917 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H4Cl5F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 446.4228095999998 0 1 AuxInfo=1/0/N:24,18,22,25,23,21,16,17,20,13,12,14,15,19,5,4,3,1,2,6,7,8,11,10,9/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.2/rA:29ClClClClClFFFONN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s10;s11s12;s9s12;s10s11;s1s13;s2s14;s16s17;s6s7s8s15;s9;s3s20;s20;s4s22;s21;s5s23s24;s10;s18;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26182.inp" -scrdir="/scratch/" chk=000173917-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000173917 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 35 35 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000122 0.000045 0.145072 0.032134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.301495e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2911.3887854085 298 676 298 111 111 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 0 446.4228095999998 AuxInfo=1/0/N:24,18,22,25,23,21,16,17,20,13,12,14,15,19,5,4,3,1,2,6,7,8,11,10,9/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.2/rA:29ClClClClClFFFONN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s10;s11s12;s9s12;s10s11;s1s13;s2s14;s16s17;s6s7s8s15;s9;s3s20;s20;s4s22;s21;s5s23s24;s10;s18;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548448 0.000000 8.273754 6.078642 0.000000 8.889893 5.602563 6.424450 0.000000 10.748578 7.738358 5.539568 3.289888 0.000000 6.011868 8.519827 6.193060 10.256501 10.232438 0.000000 6.950936 8.016468 4.340836 8.808786 8.270367 2.278561 0.000000 6.126321 8.495935 6.111531 9.050406 8.960079 2.260666 2.276097 0.000000 6.095108 3.105859 3.010738 5.235529 6.040291 6.497539 5.408123 6.420250 0.000000 5.032181 5.332645 3.560952 6.949402 7.289597 3.544901 2.712756 3.470715 3.041362 0.000000 3.288260 6.011912 5.852058 8.213061 9.076087 3.030102 3.670203 3.100087 4.763891 2.293820 0.000000 4.123214 4.074222 4.155265 6.451551 7.395959 4.536267 4.082627 4.488651 2.444070 1.391030 2.330969 0.000000 2.795322 4.628907 5.533981 7.325522 8.543276 4.264993 4.500249 4.288056 3.783442 2.251669 1.403074 1.438712 0.000000 4.681778 2.782528 4.052209 5.653789 6.896599 5.892511 5.238015 5.826967 1.416273 2.556422 3.674229 1.411670 2.504545 0.000000 4.579820 6.291365 4.804197 7.970586 8.360986 2.420364 2.389254 2.422408 4.370498 1.398292 1.339968 2.231700 2.166267 3.626181 0.000000 1.798562 4.100285 6.574191 7.473124 9.179454 5.502222 5.914793 5.554920 4.296749 3.586126 2.568886 2.453927 1.416794 2.883289 3.564451 0.000000 4.111113 1.810290 5.386163 5.884621 7.701611 6.790758 6.457182 6.771397 2.488694 3.747345 4.202732 2.393827 2.819323 1.405577 4.552799 2.451480 0.000000 2.782428 2.783873 6.508449 6.813346 8.802916 6.641878 6.753421 6.671524 3.792031 4.157808 3.792199 2.794644 2.436248 2.478125 4.544250 1.403321 1.423062 0.000000 5.776241 7.737476 5.239413 8.940722 8.881843 1.404143 1.426404 1.409027 5.551955 2.526449 2.514411 3.664270 3.627106 5.013265 1.497016 4.990398 6.028102 6.033424 0.000000 6.933053 3.838223 2.799217 4.087629 4.626911 7.056891 5.619360 6.566559 1.417104 3.561850 5.430510 3.241012 4.578429 2.433629 4.896248 5.166889 3.434466 4.702392 5.919135 0.000000 7.978762 5.196310 1.816187 4.609477 4.080198 7.035717 5.248150 6.500913 2.432378 3.835816 5.984073 4.009923 5.403485 3.550874 5.160336 6.232503 4.732029 5.952252 5.872157 1.413389 0.000000 7.101299 3.698407 4.112015 2.766628 4.121207 8.023400 6.660924 7.262372 2.472668 4.526073 6.061750 3.984204 5.102161 3.066548 5.727127 5.433174 3.624173 4.806386 6.815726 1.410999 2.439322 0.000000 8.263613 4.982820 4.620994 1.803952 2.812697 8.859697 7.280779 7.837948 3.748488 5.496867 7.086259 5.170181 6.264533 4.415029 6.646720 6.663329 4.999441 6.109498 7.563457 2.438870 2.805770 1.408146 0.000000 9.040156 6.181543 2.787860 4.119368 2.768677 7.986838 6.026917 7.153282 3.729347 4.956394 7.032664 5.201576 6.524233 4.773698 6.177856 7.340689 5.860786 7.055885 6.738305 2.453745 1.405456 2.831999 2.446303 0.000000 9.165845 6.088989 4.101312 2.809649 1.803163 8.851036 7.007467 7.796644 4.238221 5.685961 7.527998 5.690201 6.898054 5.119887 6.852825 7.526084 5.968071 7.120336 7.536917 2.823995 2.429881 2.448178 1.413389 1.410620 0.000000 6.041572 5.681225 2.629971 6.858194 6.775910 3.883332 2.468645 3.800219 2.940723 1.025498 3.272556 2.164970 3.250795 2.949262 2.175490 4.534986 4.296653 4.944727 2.835766 3.267505 3.186382 4.411360 5.255840 4.291502 5.212701 0.000000 2.922796 2.891948 7.498907 7.235803 9.508653 7.599204 7.826547 7.648058 4.664334 5.249030 4.718834 3.886834 3.430710 3.453961 5.579093 2.169900 2.178665 1.092536 7.055363 5.543285 6.859486 5.477604 6.747326 7.918959 7.867656 6.032984 0.000000 6.546041 2.906786 4.972731 2.889886 4.987167 8.316338 7.209393 7.612481 2.718500 4.830919 6.028950 3.994685 4.909457 2.927943 5.934840 4.955056 3.044593 4.144319 7.169283 2.173782 3.431393 1.093223 2.174814 3.924996 3.439388 4.925987 4.662837 0.000000 9.900331 7.210588 2.922569 4.984460 2.889881 8.231650 6.118435 7.398485 4.605773 5.512167 7.653528 5.968703 7.292444 5.677255 6.667473 8.217530 6.842359 8.021620 7.014357 3.445023 2.175675 3.924781 3.437147 1.092819 2.175010 4.718849 8.921826 5.017811 0.000000 C14H4Cl5F3N2O 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 0 446.4228095999998 AuxInfo=1/0/N:24,18,22,25,23,21,16,17,20,13,12,14,15,19,5,4,3,1,2,6,7,8,11,10,9/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.2/rA:29ClClClClClFFFONN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s10;s11s12;s9s12;s10s11;s1s13;s2s14;s16s17;s6s7s8s15;s9;s3s20;s20;s4s22;s21;s5s23s24;s10;s18;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1751373 0.0978806 0.0746295 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= 15931 NPrTT= 79138 LenC2= 12243 LenP2D= 36708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 267 268 268 268 268 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -3318.49604156966 -3318.47785101982 0.018190549848 -3318.74746037067 -0.269609350850 -3318.69958429483 0.047876075837 -3318.80504859003 -0.105464295197 -3318.81993248990 -0.014883899875 -3318.82088766626 -0.000955176363 -3318.82109698059 -0.000209314321 -3318.82110418549 -0.000007204909 -3318.82110559274 -0.000001407246 -3318.82127650627 -0.000170913535 -3318.82128054490 -0.000004038622 -3318.82127989794 0.000000646958 -3318.82128067430 -0.000000776367 -3318.82128068546 -0.000000011151 -3318.82128068617 -0.000000000716 -3318.82128068623 -0.000000000062 -3318.82128068624 -0.000000000003 -3318.82128069 18 3.307925572522e+03 -1.367457170074e+04 4.136436062121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289072 IEndB= 289072 NGot= 939524096 MDV= 939340767 LenX= 939340767 LenY= 939251522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.31D-14 1.11D-09 XBig12= 5.98D+02 1.11D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.31D-14 1.11D-09 XBig12= 1.35D+02 2.04D+00. 87 vectors produced by pass 2 Test12= 2.31D-14 1.11D-09 XBig12= 1.10D+00 1.21D-01. 87 vectors produced by pass 3 Test12= 2.31D-14 1.11D-09 XBig12= 3.00D-03 4.61D-03. 87 vectors produced by pass 4 Test12= 2.31D-14 1.11D-09 XBig12= 1.31D-06 8.68D-05. 33 vectors produced by pass 5 Test12= 2.31D-14 1.11D-09 XBig12= 2.69D-10 1.75D-06. 3 vectors produced by pass 6 Test12= 2.31D-14 1.11D-09 XBig12= 8.00D-14 2.73D-08. 2 vectors produced by pass 7 Test12= 2.31D-14 1.11D-09 XBig12= 4.01D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 473 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.833 5.148 254.145 2.940 -13.889 146.277 472.998 3.340 513.613 -3.146 -42.337 283.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3785.300S 2017-09-15T23:12:46.000+02:00 -100.75174 -100.74193 -100.73883 -100.73825 -100.73067 -24.33310 -24.32714 -24.32595 -18.85059 -14.10923 -14.04810 -10.18717 -10.02966 -10.02734 -10.02469 -10.01494 -10.01476 -10.01406 -10.01275 -10.00796 -10.00524 -9.98733 -9.97150 -9.96724 -9.96151 -9.23042 -9.22069 -9.21768 -9.21711 -9.20943 -7.05636 -7.04688 -7.04401 -7.04342 -7.04285 -7.04155 -7.03571 -7.03272 -7.03194 -7.02954 -7.02901 -7.02890 -7.02831 -7.02146 -7.02053 -1.21518 -1.13959 -1.13587 -1.03632 -0.99730 -0.87476 -0.86843 -0.85594 -0.83855 -0.82174 -0.81147 -0.79250 -0.78558 -0.74622 -0.73277 -0.71409 -0.69126 -0.68026 -0.63059 -0.61563 -0.60904 -0.60207 -0.58827 -0.55458 -0.54498 -0.54246 -0.53185 -0.51135 -0.50101 -0.49017 -0.48069 -0.47379 -0.45596 -0.45054 -0.44532 -0.43450 -0.43117 -0.41368 -0.41175 -0.40716 -0.40279 -0.39803 -0.39437 -0.38960 -0.38505 -0.38224 -0.37634 -0.37470 -0.36690 -0.35916 -0.34624 -0.33189 -0.32134 -0.31629 -0.31046 -0.30861 -0.30500 -0.29794 -0.29517 -0.29116 -0.29078 -0.27315 -0.26507 -0.25915 -0.24648 -0.23997 -0.11465 -0.09586 -0.08891 -0.08141 -0.07209 -0.06504 -0.05506 -0.05164 -0.03008 -0.01284 -0.00874 0.02211 0.02928 0.04287 0.05692 0.06056 0.07431 0.09829 0.10468 0.11467 0.12271 0.12817 0.14451 0.15750 0.16338 0.17039 0.17684 0.18348 0.19474 0.20362 0.21223 0.22218 0.23530 0.23627 0.25462 0.25811 0.27012 0.27972 0.28337 0.29345 0.29918 0.30231 0.30460 0.30947 0.31325 0.32139 0.32822 0.33136 0.34020 0.34288 0.34546 0.34866 0.34996 0.35316 0.35587 0.36019 0.36255 0.37401 0.38489 0.38528 0.39279 0.40012 0.41325 0.42704 0.44483 0.45498 0.47241 0.47544 0.48024 0.48974 0.49701 0.50439 0.50877 0.52170 0.52520 0.53060 0.55349 0.57438 0.58277 0.58372 0.59732 0.60442 0.60965 0.61590 0.62460 0.64124 0.65684 0.66138 0.66261 0.66639 0.67513 0.68300 0.69171 0.69612 0.70661 0.72105 0.73146 0.74114 0.74695 0.75161 0.76917 0.80035 0.81569 0.83256 0.84037 0.84173 0.86500 0.87830 0.88528 0.89020 0.89974 0.91942 0.92834 0.93727 0.94203 0.94645 0.97353 0.98738 1.00044 1.01981 1.04065 1.07038 1.07082 1.10182 1.11146 1.12972 1.13248 1.14614 1.15871 1.17672 1.18184 1.21552 1.23887 1.27062 1.32989 1.36443 1.41035 1.46050 1.71656 1.77771 1.81519 2.17474 5.82400 5.82638 5.84916 5.85107 5.85861 5.86124 5.86244 5.86829 5.87668 5.88350 5.88878 5.88939 5.89945 5.90673 5.93014 8.69210 8.77989 8.81839 8.85075 8.88230 22.18171 22.23155 22.34514 22.45607 22.46705 22.50477 22.53390 22.54254 22.59410 22.61669 22.63096 22.63594 22.72569 22.74672 31.44333 31.51093 41.51081 52.88572 52.89533 53.03852 217.58299 217.67959 217.72597 217.76532 217.79767 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 Cl Cl Cl F F F O N N C C C C C C C C C C C C C C H H H H 0.027687 0.006678 -0.005710 0.020182 0.023163 -0.127400 -0.163036 -0.133841 -0.274990 -0.436529 0.038223 0.239858 0.202899 0.387518 0.107388 -0.343317 -0.342664 -0.260470 0.265976 0.513123 -0.339900 -0.251188 -0.078313 -0.188148 -0.106940 0.358488 0.283326 0.287885 0.290051 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl Cl Cl F F F O N N C C C C C C C C C C C C C C 0.027687 0.006678 -0.005710 0.020182 0.023163 -0.127400 -0.163036 -0.133841 -0.274990 -0.078041 0.038223 0.239858 0.202899 0.387518 0.107388 -0.343317 -0.342664 0.022856 0.265976 0.513123 -0.339900 0.036697 -0.078313 0.101903 -0.106940 0.00000 -1.14403755e+00 3.35263496e-01 4.81909537e-01 2.76833134e+02 5.14759206e+00 2.54145360e+02 2.93982675e+00 -1.38893711e+01 1.46277187e+02 -4.9120 -3.5118 -2.5686 -0.0016 0.0009 0.0016 6.4908 15.3312 25.0830 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 6.0423 15.3236 25.0728 28.0099 58.8685 65.0552 87.9935 98.5981 125.3977 131.4031 151.1970 164.3318 181.8248 186.5198 201.4067 208.8448 228.3644 243.5748 270.4405 279.7215 307.6203 329.9387 349.0591 366.2861 372.6468 383.7804 406.9078 429.7445 452.9899 487.2013 492.2947 502.4149 511.6044 560.2288 571.7381 597.6544 606.9050 628.0395 653.2200 660.6739 679.2286 701.0078 715.6526 733.5709 741.6767 760.7864 786.2111 847.5270 849.5705 867.3404 873.5296 917.3435 963.4196 1006.1412 1021.1935 1028.5722 1039.0660 1080.3485 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