Gaussian 09 GINC-KIMIK2064 CBGUSER 000086435 EM64L-G09RevD.01 17-Jun-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 265.02859999999987 0 1 AuxInfo=1/0/N:7,8,9,10,16,13,17,14,15,12,11,2,1,6,5,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:28ClClOO1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s3s4s6;s3;s12;s1s12;s5s13;s14;s2s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19164.inp" -scrdir="/scratch/" chk=000086435.chk nprocshared=4 mem=3GB #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 000086435 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 35 35 16 16 16 14 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 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 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 0 2 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 (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 1 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 16 16 14 17 11 12 11 15 28 9 10 11 8 9 18 19 10 20 21 22 23 24 25 13 14 15 26 16 17 17 27 1.725 1.7251 1.3966 1.3982 1.2296 1.3633 0.9728 1.4576 1.4542 1.3842 1.5245 1.5217 1.0967 1.0934 1.5212 1.0967 1.0933 1.0939 1.0954 1.0939 1.0955 1.377 1.3756 1.3947 1.086 1.395 1.3949 1.3948 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 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 11 15 9 9 10 8 8 8 9 9 18 7 7 7 10 10 20 6 6 6 7 7 22 6 6 6 8 8 24 3 3 4 3 3 13 12 12 15 1 1 12 5 5 13 14 14 17 2 2 15 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 28 10 11 11 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 4 6 6 13 14 14 15 26 26 12 16 16 13 17 17 17 27 27 15 16 16 113.801 108.2606 111.3481 125.6238 123.0271 102.9953 109.6827 113.0876 110.0097 112.6883 108.2897 102.9165 109.6888 113.0679 110.0458 112.6991 108.3319 104.3171 110.9381 107.7425 112.9593 111.6631 109.0425 104.3106 110.8962 107.6873 113.2757 111.5989 108.8849 124.263 111.6314 124.1055 117.3607 119.8842 122.7551 118.605 121.0203 120.3747 122.3071 119.0596 118.6333 118.765 121.2267 120.0083 119.9959 119.9999 120.0042 120.9538 119.0438 120.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 12 12 11 11 28 28 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 3 3 14 14 3 3 13 13 12 12 26 26 1 1 12 12 5 5 13 13 14 14 27 27 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 6 13 14 13 17 7 22 23 7 22 23 8 24 25 8 24 25 3 4 3 4 10 20 21 10 20 21 10 20 21 6 22 23 6 22 23 6 22 23 6 24 25 6 24 25 6 24 25 15 26 15 26 1 16 1 16 5 17 5 17 17 27 17 27 2 16 2 16 2 15 2 15 0.0987 179.9981 -89.9963 90.0043 179.9834 0.0309 -11.1386 -133.0559 107.6556 169.2201 47.3027 -71.9858 -12.5736 -134.8439 106.1178 167.0786 44.8084 -74.2299 0.1052 -179.9952 -179.4964 0.4032 -37.5946 79.5069 -159.464 79.5036 -163.3949 -42.3657 -159.5123 -42.4108 78.6183 30.1155 150.6903 -85.9744 -86.7509 33.8239 157.1592 152.3024 -87.1228 36.2125 30.9639 151.6573 -85.0267 -85.8841 34.8093 158.1253 153.0824 -86.2242 37.0918 179.9944 -0.0516 -0.0062 179.9478 0.0482 -179.9818 -179.9511 0.0188 -179.9591 -0.006 0.0865 -179.9604 179.9518 -0.0283 -0.0192 -179.9992 -0.0364 179.9572 -179.9883 0.0053 -179.9988 0.0075 -0.0188 179.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 168 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 28 28 28 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= 8778 NPrTT= 43753 LenC2= 7495 LenP2D= 23974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.20D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00486 0.00609 0.00805 0.01040 0.01763 0.01881 0.02140 0.02156 0.02160 0.02163 0.02173 0.02181 0.02206 0.02287 0.02303 0.02374 0.02691 0.03105 0.04674 0.05021 0.05271 0.05637 0.05932 0.06151 0.06260 0.06389 0.06935 0.06981 0.08365 0.08436 0.09082 0.09952 0.11357 0.15049 0.15440 0.15959 0.16206 0.19025 0.20873 0.22161 0.23333 0.23570 0.24167 0.24990 0.25007 0.25042 0.25088 0.25544 0.26149 0.27552 0.28472 0.29018 0.29426 0.31243 0.33158 0.34053 0.34077 0.34200 0.34267 0.34370 0.34388 0.34432 0.34578 0.35027 0.35315 0.35817 0.36709 0.42937 0.43931 0.44690 0.46299 0.46738 0.48059 0.48598 0.49966 0.52522 0.53814 0.84343 RFO step: Lambda=-9.70504432D-08. 1 2 0.00088422 0.00000070 0.00000034 0.00000020 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 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 D71 D72 D73 3.42388 3.45831 2.75352 2.66434 2.36536 2.63105 1.87870 2.81122 2.81012 2.57140 2.93381 2.92540 2.08887 2.08376 2.92278 2.08898 2.08357 2.08300 2.09193 2.08496 2.09238 2.65721 2.67623 2.66739 2.06413 2.65916 2.67822 2.65384 2.06467 2.04074 1.92375 1.97186 2.20063 2.11056 1.80920 1.92006 1.97147 1.91921 1.95587 1.88740 1.80679 1.92262 1.97078 1.92050 1.95525 1.88736 1.79604 1.92964 1.92410 1.98119 1.94993 1.88250 1.79685 1.92659 1.92084 1.98477 1.95317 1.88098 2.15010 1.89979 2.23294 2.06796 2.11851 2.09460 2.10106 2.09549 2.08662 2.09802 2.08068 2.10442 2.05921 2.15636 2.06761 2.06879 2.10568 2.10870 2.05803 2.09532 2.12984 0.18223 -2.98585 -1.88647 1.32499 3.12619 -0.01262 -0.19550 -2.31678 1.88646 2.92901 0.80773 -1.27221 -0.21285 -2.33730 1.87180 2.94484 0.82039 -1.25370 0.06452 -3.10518 -3.09541 0.01808 -0.66161 1.39130 -2.77980 1.38992 -2.84035 -0.72827 -2.78249 -0.72958 1.38251 0.52187 2.60776 -1.54206 -1.53025 0.55564 2.68901 2.65317 -1.54412 0.58925 0.53158 2.61613 -1.53051 -1.52281 0.56174 2.69827 2.66019 -1.53844 0.59809 -3.07516 0.07331 -0.00245 -3.13716 -0.04840 3.08109 -3.11907 0.01042 3.13875 -0.00548 -0.00969 3.12927 3.11956 -0.01616 -0.01005 3.13741 0.00213 -3.13858 -3.13667 0.00580 -3.13877 0.00193 -0.00306 3.13764 0.00001 0.00009 -0.00001 -0.00001 -0.00005 -0.00009 -0.00002 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00003 0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00000 -0.00003 -0.00003 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 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00011 -0.00016 0.00003 -0.00004 -0.00017 -0.00005 -0.00003 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00006 0.00011 0.00004 0.00001 -0.00002 -0.00007 0.00004 -0.00004 -0.00003 -0.00008 0.00001 -0.00006 0.00005 0.00003 -0.00001 -0.00007 0.00007 0.00002 -0.00003 0.00000 0.00003 -0.00006 0.00006 0.00001 -0.00004 0.00003 -0.00003 0.00001 -0.00004 0.00007 -0.00003 0.00001 -0.00005 0.00002 0.00002 0.00001 -0.00001 0.00010 -0.00006 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00012 -0.00010 0.00001 -0.00007 0.00006 0.00003 0.00002 -0.00005 -0.00016 0.00011 0.00005 -0.00005 -0.00011 0.00016 -0.00107 -0.00083 0.00177 0.00187 -0.00016 -0.00013 0.00028 0.00033 0.00038 0.00041 0.00046 0.00051 -0.00021 -0.00022 -0.00018 -0.00033 -0.00033 -0.00030 -0.00066 -0.00041 -0.00053 -0.00027 0.00013 0.00022 0.00015 0.00022 0.00031 0.00025 0.00012 0.00022 0.00015 -0.00024 -0.00028 -0.00030 -0.00027 -0.00031 -0.00034 -0.00029 -0.00033 -0.00035 0.00005 0.00001 0.00001 -0.00002 -0.00006 -0.00006 -0.00002 -0.00006 -0.00006 0.00001 -0.00008 -0.00008 -0.00017 -0.00013 -0.00017 -0.00004 -0.00008 0.00023 0.00020 0.00032 0.00029 0.00008 0.00009 0.00011 0.00013 -0.00012 -0.00019 -0.00009 -0.00016 -0.00006 0.00001 -0.00008 0.00000 0.00013 0.00040 0.00004 -0.00004 0.00001 -0.00005 0.00003 -0.00001 0.00000 0.00011 -0.00002 -0.00005 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00005 -0.00007 0.00007 0.00000 -0.00004 -0.00004 -0.00004 0.00000 0.00015 0.00005 -0.00001 -0.00001 0.00003 0.00007 0.00001 -0.00001 -0.00006 -0.00004 0.00002 0.00003 0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00006 0.00008 -0.00002 -0.00012 0.00003 -0.00003 0.00001 0.00005 -0.00004 0.00001 -0.00003 0.00000 -0.00012 0.00020 -0.00008 0.00005 -0.00004 -0.00003 0.00003 -0.00001 -0.00002 -0.00008 0.00001 0.00008 -0.00002 0.00012 -0.00011 -0.00010 0.00006 0.00004 -0.00006 -0.00006 0.00012 0.00020 0.00019 -0.00042 -0.00017 0.00018 -0.00013 0.00037 0.00044 0.00043 0.00059 0.00065 0.00065 -0.00025 -0.00029 -0.00029 -0.00045 -0.00049 -0.00050 -0.00017 -0.00019 0.00006 0.00005 0.00020 0.00019 0.00020 0.00017 0.00016 0.00017 0.00021 0.00019 0.00021 -0.00033 -0.00026 -0.00036 -0.00035 -0.00028 -0.00038 -0.00032 -0.00025 -0.00035 0.00001 0.00009 0.00007 0.00000 0.00007 0.00006 -0.00001 0.00006 0.00005 0.00023 0.00013 -0.00001 -0.00011 0.00008 -0.00013 0.00032 0.00012 -0.00034 -0.00004 -0.00024 0.00006 -0.00037 -0.00008 -0.00017 0.00012 0.00009 0.00030 -0.00022 -0.00001 0.00033 0.00011 0.00004 -0.00017 0.00011 0.00051 -0.00012 -0.00001 -0.00003 -0.00021 -0.00002 -0.00004 -0.00005 0.00013 -0.00002 -0.00002 -0.00003 -0.00001 -0.00006 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00011 0.00004 0.00011 0.00001 -0.00005 -0.00012 0.00000 -0.00005 0.00011 -0.00004 0.00000 -0.00007 0.00007 0.00010 0.00000 -0.00008 0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00009 0.00004 0.00001 -0.00001 0.00009 0.00005 -0.00001 -0.00017 0.00010 -0.00006 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00013 -0.00011 0.00007 -0.00006 -0.00003 0.00002 0.00011 -0.00013 -0.00008 -0.00007 0.00014 0.00001 0.00014 -0.00015 -0.00026 0.00017 0.00009 -0.00011 -0.00017 0.00028 -0.00086 -0.00064 0.00136 0.00170 0.00002 -0.00026 0.00065 0.00077 0.00082 0.00099 0.00111 0.00116 -0.00046 -0.00051 -0.00048 -0.00078 -0.00083 -0.00079 -0.00083 -0.00059 -0.00047 -0.00023 0.00033 0.00041 0.00035 0.00040 0.00047 0.00042 0.00033 0.00041 0.00035 -0.00057 -0.00054 -0.00066 -0.00063 -0.00059 -0.00072 -0.00061 -0.00058 -0.00070 0.00006 0.00009 0.00008 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00024 0.00005 -0.00009 -0.00029 -0.00005 -0.00030 0.00029 0.00004 -0.00011 0.00016 0.00008 0.00035 -0.00030 0.00000 -0.00005 0.00025 -0.00003 0.00011 -0.00032 -0.00018 0.00027 0.00012 -0.00003 -0.00018 3.42399 3.45882 2.75339 2.66433 2.36533 2.63084 1.87868 2.81118 2.81008 2.57152 2.93379 2.92538 2.08884 2.08375 2.92272 2.08895 2.08357 2.08301 2.09190 2.08496 2.09237 2.65710 2.67627 2.66749 2.06414 2.65910 2.67810 2.65384 2.06462 2.04085 1.92371 1.97186 2.20056 2.11064 1.80930 1.92006 1.97140 1.91922 1.95585 1.88739 1.80682 1.92266 1.97069 1.92054 1.95525 1.88735 1.79613 1.92970 1.92409 1.98102 1.95003 1.88244 1.79687 1.92659 1.92082 1.98480 1.95315 1.88096 2.15009 1.89993 2.23283 2.06803 2.11845 2.09457 2.10108 2.09560 2.08649 2.09795 2.08061 2.10456 2.05922 2.15651 2.06746 2.06853 2.10585 2.10879 2.05792 2.09515 2.13012 0.18137 -2.98648 -1.88511 1.32669 3.12621 -0.01288 -0.19485 -2.31601 1.88728 2.93000 0.80884 -1.27106 -0.21331 -2.33781 1.87132 2.94406 0.81956 -1.25449 0.06368 -3.10577 -3.09588 0.01785 -0.66128 1.39171 -2.77945 1.39032 -2.83988 -0.72785 -2.78216 -0.72917 1.38286 0.52130 2.60722 -1.54272 -1.53088 0.55504 2.68829 2.65256 -1.54470 0.58855 0.53164 2.61623 -1.53043 -1.52283 0.56175 2.69828 2.66016 -1.53844 0.59808 -3.07492 0.07336 -0.00254 -3.13745 -0.04845 3.08080 -3.11878 0.01046 3.13864 -0.00532 -0.00961 3.12962 3.11926 -0.01616 -0.01010 3.13766 0.00210 -3.13847 -3.13699 0.00562 -3.13850 0.00205 -0.00309 3.13746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000017 0.002989 0.000884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.079003e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 16 16 14 17 11 12 11 15 28 9 10 11 8 9 18 19 10 20 21 22 23 24 25 13 14 15 26 16 17 17 27 1.8118 1.8301 1.4571 1.4099 1.2517 1.3923 0.9942 1.4876 1.4871 1.3607 1.5525 1.5481 1.1054 1.1027 1.5467 1.1054 1.1026 1.1023 1.107 1.1033 1.1072 1.4061 1.4162 1.4115 1.0923 1.4072 1.4173 1.4044 1.0926 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 11 15 9 9 10 8 8 8 9 9 18 7 7 7 10 10 20 6 6 6 7 7 22 6 6 6 8 8 24 3 3 4 3 3 13 12 12 15 1 1 12 5 5 13 14 14 17 2 2 15 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 28 10 11 11 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 4 6 6 13 14 14 15 26 26 12 16 16 13 17 17 17 27 27 15 16 16 116.9257 110.2227 112.9794 126.087 120.9264 103.6597 110.0114 112.9572 109.9625 112.0632 108.1401 103.5212 110.1582 112.9174 110.0365 112.0273 108.138 102.9053 110.5605 110.2427 113.5138 111.7227 107.8593 102.9519 110.3853 110.0561 113.7192 111.9081 107.7721 123.1919 108.8502 127.9378 118.4855 121.3817 120.0116 120.3816 120.0629 119.5543 120.2079 119.2142 120.5744 117.9838 123.5505 118.4656 118.5327 120.6467 120.8198 117.9164 120.0528 122.0308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 12 12 11 11 28 28 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 3 3 14 14 3 3 13 13 12 12 26 26 1 1 12 12 5 5 13 13 14 14 27 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 6 13 14 13 17 7 22 23 7 22 23 8 24 25 8 24 25 3 4 3 4 10 20 21 10 20 21 10 20 21 6 22 23 6 22 23 6 22 23 6 24 25 6 24 25 6 24 25 15 26 15 26 1 16 1 16 5 17 5 17 17 27 17 27 2 16 2 16 2 15 2 10.4413 -171.0763 -108.0867 75.9164 179.1176 -0.7232 -11.2015 -132.7418 108.0864 167.8196 46.2793 -72.8925 -12.1955 -133.9174 107.2462 168.7266 47.0048 -71.8316 3.6966 -177.9137 -177.354 1.0357 -37.9074 79.7159 -159.2706 79.6364 -162.7403 -41.7268 -159.4249 -41.8017 79.2119 29.9009 149.4136 -88.3533 -87.6771 31.8357 154.0688 152.0155 -88.4717 33.7614 30.4575 149.8934 -87.692 -87.2508 32.1852 154.5997 152.4177 -88.1463 34.2682 -176.1938 4.2004 -0.1404 -179.7462 -2.773 176.5336 -178.7096 0.597 179.8371 -0.3138 -0.5552 179.2939 178.7376 -0.9261 -0.5758 179.7605 0.122 -179.8276 -179.7181 0.3323 -179.8382 0.1103 -0.1751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.02859999999987 AuxInfo=1/0/N:7,8,9,10,16,13,17,14,15,12,11,2,1,6,5,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:28ClClOO1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s3s4s6;s3;s12;s1s12;s5s13;s14;s2s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.375041 0.000000 3.004249 5.874626 0.000000 3.770380 6.235639 2.322971 0.000000 5.877799 3.005370 4.744335 5.214090 0.000000 4.393203 7.916593 2.300349 2.310123 6.602063 0.000000 5.988049 10.058570 4.204613 4.637285 8.679936 2.353133 0.000000 6.531472 10.229290 4.595733 4.297212 8.708399 2.349957 1.524477 0.000000 4.859322 8.624820 2.750322 3.659900 7.238117 1.457585 1.521736 2.383914 0.000000 5.458616 8.989276 3.685412 2.873308 7.656419 1.454221 2.382167 1.521171 2.404694 0.000000 3.524376 6.563624 1.396595 1.229649 5.387729 1.384163 3.697240 3.678881 2.527989 2.494965 0.000000 2.721074 4.476512 1.398244 2.666167 3.622565 3.562421 5.593278 5.895149 4.148560 4.829647 2.341302 0.000000 4.012503 4.012422 2.370821 3.264904 2.373547 4.338229 6.395360 6.548325 4.935822 5.521715 3.140150 1.376951 0.000000 1.725002 3.995273 2.400823 3.286773 4.152851 4.378196 6.335951 6.714749 4.978396 5.565789 3.172281 1.375577 2.416156 0.000000 4.514619 2.719758 3.647488 4.254427 1.363300 5.650873 7.760106 7.885915 6.302040 6.777759 4.372114 2.383285 1.394695 2.789761 0.000000 2.694346 2.694051 3.667365 4.271341 3.670101 5.681871 7.711539 8.024895 6.335766 6.813923 4.395468 2.382757 2.789875 1.395044 2.415997 0.000000 3.995273 1.725107 4.149573 4.678959 2.403336 6.218083 8.336889 8.540928 6.899725 7.342246 4.883184 2.751555 2.415950 2.416055 1.394887 1.394833 0.000000 5.804642 10.324608 4.578319 4.949036 9.236964 2.826226 1.096669 2.157059 2.158808 2.774341 4.071972 5.919513 6.893136 6.446180 8.208029 7.836774 8.621060 0.000000 6.838424 10.803623 4.932834 5.599334 9.278157 3.292880 1.093360 2.196975 2.189666 3.356015 4.599066 6.329977 7.043479 7.140321 8.427784 8.509219 9.078909 1.775020 0.000000 7.184944 10.427202 4.883395 4.643033 8.617247 2.816112 2.157142 1.096676 2.776236 2.158773 4.038127 6.151394 6.593402 7.137435 7.941873 8.399233 8.752762 3.049358 2.437047 0.000000 7.246029 11.135483 5.576077 5.061509 9.706090 3.292258 2.196687 1.093298 3.357235 2.189249 4.580604 6.851753 7.553275 7.577775 8.865590 8.886717 9.463628 2.436373 2.701135 1.775448 0.000000 4.217485 8.332352 2.599442 3.975976 7.235266 2.112039 2.193381 3.328683 1.093887 3.228317 2.792527 3.922980 4.891078 4.546697 6.189583 5.921594 6.624435 2.398213 2.747322 3.837578 4.188885 0.000000 5.431533 8.600377 2.877930 4.027654 6.894654 2.073067 2.178598 2.859821 1.095410 3.027575 2.894133 4.205984 4.723309 5.245176 6.112715 6.524683 6.891790 3.054201 2.430875 2.828851 3.908201 1.782813 0.000000 5.957905 8.892246 4.033778 2.736364 7.399130 2.108561 3.333029 2.196709 3.237976 1.093861 2.731674 4.998591 5.468749 5.819556 6.654764 6.946069 7.311388 3.837195 4.195799 2.407674 2.745109 4.120984 3.610310 0.000000 5.230596 9.142405 4.084742 3.048393 8.144257 2.069538 2.848541 2.177387 3.015084 1.095523 2.870000 5.130070 5.989874 5.615082 7.160821 6.850609 7.536847 2.814877 3.898476 3.055851 2.433336 3.581085 3.854687 1.781133 0.000000 4.869593 4.877306 2.597933 3.447799 2.612666 4.211139 6.147985 6.215719 4.728940 5.332011 3.217018 2.148643 1.086008 3.397777 2.157860 3.875867 3.402595 6.798491 6.697354 6.088611 7.255205 4.870938 4.309643 5.188885 5.976293 0.000000 2.833963 2.833542 4.552236 5.042143 4.554704 6.461820 8.421984 8.775669 7.107489 7.541051 5.218230 3.372270 3.877990 2.155947 3.402140 1.088115 2.155802 8.429511 9.247595 9.237281 9.578349 6.605377 7.395536 7.721540 7.447316 4.963980 0.000000 6.261356 2.395183 5.520115 5.914599 0.972818 7.435593 9.550799 9.587591 8.101481 8.481389 6.170277 4.289629 3.174795 4.564491 1.906854 3.793329 2.406347 10.059059 10.176261 9.535728 10.568578 8.041239 7.805559 8.220771 8.902394 3.557315 4.504421 0.000000 0.8886420 0.1778642 0.1598828 -14.02662 -10.03889 -9.98868 -9.98075 -9.97359 -9.96722 -9.93311 -9.93062 -9.93023 -9.92113 -9.90507 -9.90495 -9.21805 -9.19573 -7.04319 -7.03009 -7.02937 -7.02146 -7.00740 -7.00692 -1.03462 -1.00923 -0.94724 -0.88145 -0.85392 -0.82915 -0.78023 -0.73877 -0.69903 -0.68603 -0.67694 -0.61414 -0.58972 -0.57414 -0.55371 -0.53624 -0.49946 -0.49278 -0.47083 -0.46344 -0.45538 -0.42185 -0.41174 -0.40498 -0.40050 -0.39222 -0.39117 -0.38489 -0.38299 -0.36861 -0.35350 -0.34692 -0.33588 -0.32747 -0.32462 -0.32069 -0.31789 -0.30712 -0.29869 -0.27944 -0.27513 -0.26359 -0.23761 -0.22700 -0.20618 -0.19998 -0.05772 -0.03776 -0.01535 0.00020 0.01939 0.05234 0.07026 0.08406 0.09528 0.09578 0.10778 0.11527 0.12477 0.13361 0.13438 0.13931 0.14766 0.16402 0.17684 0.17971 0.19035 0.19462 0.20268 0.20959 0.21395 0.22408 0.22857 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4.870312 9.445427 4.161066 3.075063 8.586500 2.136966 2.933301 2.212718 3.129325 1.107240 2.876114 5.214133 6.293396 5.578122 7.485170 6.883231 7.713487 2.916122 3.986058 3.087086 2.448920 3.698200 3.990688 1.785789 0.000000 4.975405 4.959792 2.643341 3.863216 2.618548 4.523093 6.406688 6.619636 4.913592 5.760719 3.561378 2.170059 1.092293 3.435205 2.169439 3.927578 3.423071 7.016520 6.933774 6.552059 7.678450 4.916984 4.519119 5.695138 6.391142 0.000000 2.919799 2.952104 4.637514 5.125687 4.648692 6.431695 8.291549 8.732053 7.008080 7.526809 5.282375 3.445106 3.927882 2.177434 3.457481 1.092575 2.176728 8.218701 9.125428 9.274990 9.502687 6.413152 7.383850 7.794095 7.396829 5.020148 0.000000 6.468871 2.480211 5.642315 6.430251 0.994166 7.761428 9.777382 10.023895 8.255741 8.961579 6.553648 4.412868 3.240529 4.679841 1.970730 3.928778 2.531458 10.216513 10.371140 10.059600 11.032739 8.015548 7.998893 8.841435 9.363166 3.591486 4.648064 0.000000 0.9132668 0.1688694 0.1543197 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 43753 LenC2= 7455 LenP2D= 23703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.86D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1624.89227870330 -1624.82857504803 0.063703655271 -1625.11591551040 -0.287340462369 -1624.99056453440 0.125350976000 -1625.20433141529 -0.213766880885 -1625.24059138659 -0.036259971307 -1625.24159835927 -0.001006972681 -1625.24178998511 -0.000191625833 -1625.24182695987 -0.000036974760 -1625.24183083316 -0.000003873289 -1625.24206404746 -0.000233214305 -1625.24206403116 0.000000016298 -1625.24206415933 -0.000000128167 -1625.24206452192 -0.000000362592 -1625.24206454556 -0.000000023638 -1625.24206454749 -0.000000001932 -1625.24206454754 -0.000000000045 -1625.24206454758 -0.000000000045 -1625.24206454757 0.000000000014 -1625.24206455 19 1.620678850677e+03 -6.697509020019e+03 2.019937300822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.92806111e-01 -6.62760088e-02 -6.70389634e-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 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.021937652 0.032770346 0.001715938 -0.045608130 -0.002447131 0.008093631 0.007090130 0.003366525 -0.020634187 -0.018083398 -0.005065830 0.035694958 0.004865879 -0.023039537 -0.004988535 -0.026186991 0.001670405 -0.005836114 0.006202257 0.005282470 -0.004203559 0.006780885 -0.005789431 0.000754972 -0.008550859 0.000559580 -0.014509994 -0.003172335 0.000554131 0.018101853 0.050107353 -0.000029345 -0.007374489 0.019000985 -0.009744436 -0.006258595 -0.007480898 -0.011249622 -0.002467186 -0.027792460 -0.002756052 0.003192322 0.004262722 -0.005030264 -0.001954827 -0.006068184 0.006891181 0.001758974 0.033659502 0.018379901 -0.003366471 0.001560605 0.005872373 -0.000048697 0.002786618 -0.000995558 -0.005115612 0.001155020 -0.006122722 -0.000299168 0.004449859 0.000775011 0.003707771 -0.002909407 0.003138229 -0.004807774 0.000250080 -0.004036180 -0.010325605 -0.001502301 -0.003064843 0.005621832 0.004026835 0.004049236 0.009370892 0.001441424 -0.003353448 -0.000057847 -0.001607172 0.003270251 0.000850626 -0.020615673 -0.003855241 0.003384890 0.050107353 0.013147314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1625.26193051586 -1625.26316785325 -0.001237337388 -1625.26315766208 0.000010191173 -1625.26317431150 -0.000016649420 -1625.26317565451 -0.000001343010 -1625.26323237604 -0.000056721532 -1625.26323255138 -0.000000175340 -1625.26323248840 0.000000062978 -1625.26323266188 -0.000000173472 -1625.26323267552 -0.000000013649 -1625.26323267706 -0.000000001533 -1625.26323267714 -0.000000000082 -1625.26323267712 0.000000000018 -1625.26323267710 0.000000000026 -1625.26323268 14 1.619404632248e+03 -6.646025433662e+03 1.995085001599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.730484 -100.712984 -18.809601 -18.808931 -18.745662 -14.039392 -10.042622 -9.996739 -9.990079 -9.983998 -9.978007 -9.942400 -9.942223 -9.941826 -9.928339 -9.914238 -9.914094 -9.209270 -9.191826 -7.034857 -7.021646 -7.020826 -7.017915 -7.003597 -7.003426 -1.011331 -0.992645 -0.937592 -0.878008 -0.831401 -0.801957 -0.767183 -0.737362 -0.698746 -0.684234 -0.673919 -0.611270 -0.583767 -0.571796 -0.552092 -0.532424 -0.499469 -0.486403 -0.460203 -0.460098 -0.447648 -0.420460 -0.409936 -0.398734 -0.393404 -0.392318 -0.385566 -0.377815 -0.374840 -0.368507 -0.350687 -0.343552 -0.329458 -0.326286 -0.324113 -0.321394 -0.313408 -0.302708 -0.300097 -0.277464 -0.273788 -0.263865 -0.241024 -0.226811 -0.210796 -0.208734 -0.061834 -0.051873 -0.047788 -0.012492 -0.007900 0.039489 0.057716 0.073715 0.079257 0.082638 0.095561 0.103199 0.116361 0.123004 0.125546 0.133206 0.138721 0.151106 0.165170 0.173534 0.178112 0.188239 0.192084 0.202249 0.205851 0.212877 0.222564 0.236338 0.239851 0.252723 0.260073 0.273284 0.277713 0.283801 0.289157 0.298021 0.317239 0.325131 0.327204 0.332678 0.345232 0.351210 0.356939 0.365501 0.368508 0.377614 0.378248 0.384802 0.391601 0.398831 0.404057 0.416009 0.423420 0.430215 0.442770 0.449098 0.477531 0.495668 0.498380 0.516359 0.524950 0.532530 0.542672 0.573012 0.586140 0.615152 0.622420 0.639612 0.649627 0.667792 0.678012 0.692984 0.711640 0.718305 0.723376 0.747100 0.762062 0.778129 0.796796 0.837779 0.852715 0.870322 0.877768 0.887249 0.894405 0.916628 0.920793 0.943483 0.949642 0.962800 0.973784 0.989374 0.998127 1.017777 1.041412 1.050066 1.073675 1.091666 1.100642 1.122963 1.179669 1.181488 1.194685 1.203579 1.266764 1.333646 1.358345 1.383627 1.475310 1.696065 1.699891 1.785291 5.850796 5.879742 5.886136 5.893610 5.906398 5.926739 8.769856 8.869050 22.231995 22.370453 22.475911 22.492175 22.553995 22.557421 22.601930 22.617041 22.643795 22.656573 22.753851 31.494840 41.500455 41.553260 41.558753 217.666016 217.782621 137.016917 137.016883 29.116642 29.115366 29.117272 22.045763 15.958953 15.956488 15.956550 15.955559 15.955377 15.954259 15.958850 15.958793 15.953430 15.958098 15.957355 21.398432 21.398401 20.479749 20.496838 20.498537 20.478919 20.498145 20.497873 2.424068 2.565510 2.704344 1.959482 2.033755 2.640823 2.373551 1.602988 1.965782 1.690284 2.019683 1.837802 1.554605 1.917987 1.535683 1.668574 1.409611 1.581111 1.473600 1.354027 1.839416 1.478611 1.727344 1.434981 1.283796 1.276403 1.664089 1.507427 1.935781 1.857257 1.972735 1.459255 1.889788 1.924170 1.408522 1.481362 2.113902 1.114337 2.413987 2.414296 2.155578 2.327266 1.867772 2.241078 1.926479 1.973966 1.565799 2.671633 1.912056 2.723255 2.365096 1.898295 2.201910 1.219007 1.774782 1.693018 1.342036 1.515466 1.460028 1.794988 1.339902 1.363257 1.487362 2.022957 1.353460 1.152986 1.977153 1.380532 1.576873 1.548330 1.480847 1.625993 1.269218 1.604021 1.717100 1.312917 1.363082 1.374091 1.411473 1.615629 1.860506 1.614169 2.014545 1.765401 1.739476 1.616285 1.743062 1.902160 1.499908 1.944983 1.999215 1.626936 1.622929 1.292472 2.104244 2.373424 2.102139 2.187573 1.993118 2.338850 2.071067 2.679963 1.857588 2.287873 2.626382 2.444599 3.021501 1.986238 2.663802 2.237258 2.937192 2.663788 2.760909 2.565949 2.758989 2.904547 2.969055 2.529253 2.562213 2.806490 2.580474 2.690456 2.901671 2.762429 2.655370 2.876921 2.855530 2.866779 2.815985 2.813175 2.892106 2.897934 2.840535 2.948899 2.930368 3.043101 3.008342 2.962095 2.902586 2.980226 2.709097 3.086900 2.601740 2.606510 2.674683 3.270215 2.712915 2.811594 3.702592 2.918820 2.882166 3.120909 3.003637 2.945424 3.817898 5.174797 5.115372 5.419681 16.516454 16.515143 16.572679 16.525797 16.572951 16.510569 34.843338 34.906113 57.406015 57.395415 57.408688 57.410611 57.407616 57.408223 57.392636 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0.05144 -0.08477 -0.12555 -0.17095 -0.22580 0.07242 -0.07455 -0.35492 0.28622 -0.04674 0.08701 -0.13595 0.26313 -0.61681 0.76585 -0.54052 0.44387 -0.65496 -0.94689 -0.06132 0.70562 -0.56277 -0.59761 0.29754 -0.08993 -0.13635 -0.30599 -0.33092 -0.03392 0.91847 -0.54235 0.86224 -0.01828 -0.23874 0.05795 0.13855 -0.05152 0.02064 -0.03934 0.05707 0.30160 -0.03847 0.24159 0.06950 -0.02521 0.08582 0.43537 -0.09879 -0.00114 0.00032 0.04381 0.15540 0.07243 0.04829 -0.16415 0.06104 -0.00289 -0.00448 -0.03306 0.02561 0.01040 -0.01167 -0.00576 0.00071 0.01281 -0.04083 -0.02040 -0.00298 -0.00223 0.00021 0.00081 -0.03329 0.01362 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97482 1.00981 1.09132 0.92573 1.79589 1.78891 1.80254 0.22765 0.22841 0.22763 0.83803 0.74713 0.91743 0.81923 0.69293 0.96518 0.74384 1.22401 0.97477 1.01015 1.08816 0.93434 1.78221 1.80225 1.80283 0.22888 0.22731 0.22777 0.66197 0.91686 0.91952 0.57100 0.95359 0.97669 1.13232 0.85935 0.94067 0.91910 0.98535 1.31361 1.13786 0.20346 0.48775 0.36637 1.13252 0.85916 0.97462 0.85398 1.24977 1.08099 1.05110 0.40035 0.40080 0.24794 1.13230 0.85944 0.94960 0.89737 1.02523 1.13013 1.30145 0.21758 0.38197 0.51390 1.15916 0.83112 0.82288 0.66607 0.95116 1.19227 0.94733 0.06646 0.41898 0.08939 1.17429 0.81425 0.72457 0.63254 0.85657 0.91773 0.88702 0.09465 0.19567 0.14862 1.17429 0.81426 0.72461 0.63332 0.89366 0.91826 0.84987 0.15101 0.19749 0.08945 1.17435 0.81427 0.73728 0.62145 0.88399 0.96029 0.78105 0.07601 0.23732 0.06287 1.17434 0.81427 0.73655 0.62127 0.78868 0.96391 0.87406 0.04498 0.24415 0.08973 1.17450 0.81436 0.79728 0.15194 0.84785 0.80060 0.82586 0.09090 0.16037 0.07911 1.17440 0.81400 0.77035 0.26697 0.76956 0.93020 0.84144 -0.06502 -0.27431 0.16425 1.17430 0.81409 0.75045 0.54558 0.89584 0.93547 0.81229 0.11000 0.19225 0.24107 1.17441 0.81394 0.73743 0.71487 0.87799 0.81311 0.86693 0.09210 -0.02308 0.24627 1.17441 0.81403 0.77328 0.26516 0.89917 0.81721 0.82836 -0.11286 -0.08354 0.17018 1.17435 0.81407 0.75186 0.51402 0.89565 0.93491 0.79710 0.00851 0.11830 0.21035 1.17440 0.81400 0.73460 0.71246 0.73751 0.93208 0.88976 -0.01133 0.07570 0.26235 0.51376 0.25904 0.51339 0.25403 0.51383 0.26022 0.51331 0.25283 0.51307 0.23299 0.51398 0.25467 0.51276 0.23343 0.51327 0.24954 0.50490 0.21388 0.50627 0.21567 0.47430 0.16444 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 Cl Cl O O O N C C C C C C C C C C C H H H H H H H H H H H -0.020492 -0.046163 -0.345844 -0.251219 -0.408966 -0.144828 -0.445916 -0.446228 -0.348873 -0.351932 0.257222 0.608168 -0.471335 -0.313972 0.454606 -0.219121 -0.321530 0.227203 0.232578 0.225957 0.233864 0.253935 0.231348 0.253802 0.237190 0.281221 0.278062 0.361261 0.00000 1.10874593e+00 -3.86715768e-02 -8.02821733e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8182 -0.0983 -2.0406 3.4807 -84.1750 -112.2090 -118.4687 -0.8863 -2.0980 0.9728 20.7759 -7.2581 -13.5178 -0.8863 -2.0980 0.9728 133.3584 -41.7775 -26.3754 31.6054 -31.0536 -2.1378 39.6029 -15.0026 -1.2433 0.3392 -6551.6784 -1085.2956 -501.4882 163.6917 7.6778 -6.7284 -47.3085 -36.8327 -47.8802 -1332.2816 -1270.6557 -261.5736 -6.5128 -20.6581 6.7110 0 -1625.2632327 2.629E-9 3.678E-5 15.4463423,-5.3962072,-10.0501351,-0.6589075,-1.5598319,0.723289 C01 [X(C11H11Cl2N1O3)] 1.1087459 -0.0386716 -0.8028217 @ 0.000006188 0.000002069 -0.000005116 -0.000092412 0.000012400 0.000006383 -0.000013176 -0.000004794 0.000015861 0.000015403 0.000012626 -0.000042502 0.000049425 0.000061649 0.000006711 0.000067243 0.000018928 0.000020718 -0.000012586 0.000012853 0.000003654 -0.000011592 -0.000003545 0.000003668 0.000007788 -0.000026547 0.000023010 0.000005078 0.000004482 -0.000020900 -0.000068050 -0.000027690 0.000004317 -0.000006590 -0.000037532 0.000004930 0.000071020 0.000050712 -0.000002473 -0.000055836 -0.000041186 0.000001486 -0.000143148 -0.000063740 0.000007420 -0.000013521 0.000068564 0.000028670 0.000181119 -0.000054298 -0.000034722 0.000002573 -0.000007655 -0.000004884 -0.000001162 -0.000005195 0.000006829 0.000004703 0.000010725 0.000001076 -0.000002768 0.000006475 -0.000004005 0.000012210 0.000006715 -0.000003601 -0.000011402 0.000012072 0.000001538 -0.000001838 0.000007638 0.000002405 -0.000000106 0.000001062 -0.000005293 -0.000006332 -0.000005354 -0.000006603 -0.000002476 -0.000012252 -0.000009772 0.000020244 0.000000816 0.000001196 265.02859999999987 AuxInfo=1/0/N:7,8,9,10,16,13,17,14,15,12,11,2,1,6,5,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:28ClClOO1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s3s4s6;s3;s12;s1s12;s5s13;s14;s2s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000086435 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H11Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.02859999999987 0 1 AuxInfo=1/0/N:7,8,9,10,16,13,17,14,15,12,11,2,1,6,5,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:28ClClOO1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s3s4s6;s3;s12;s1s12;s5s13;s14;s2s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19890.inp" -scrdir="/scratch/" chk=000086435-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000086435 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 35 35 16 16 16 14 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 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 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 0 2 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 (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| 0.000285 0.000067 0.053745 0.020298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.486573e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1406.2725671987 208 476 208 71 71 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 28 28 28 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 0 265.02859999999987 AuxInfo=1/0/N:7,8,9,10,16,13,17,14,15,12,11,2,1,6,5,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:28ClClOO1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s3s4s6;s3;s12;s1s12;s5s13;s14;s2s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.582102 0.000000 3.084054 6.036006 0.000000 3.572975 6.638089 2.384696 0.000000 6.031469 3.077618 4.821676 5.705902 0.000000 4.139415 8.147139 2.292578 2.347890 6.908723 0.000000 5.682578 10.174434 4.193564 4.692156 8.895776 2.374489 0.000000 6.211854 10.517971 4.603317 4.355458 9.129631 2.373713 1.552507 0.000000 4.638540 8.713646 2.714773 3.718988 7.375979 1.487633 1.548055 2.437598 0.000000 5.137486 9.321529 3.712280 2.908930 8.118573 1.487053 2.434192 1.546669 2.480252 0.000000 3.372013 6.873628 1.457099 1.251693 5.746894 1.360724 3.697633 3.674480 2.539537 2.478460 0.000000 2.805426 4.628194 1.409908 2.796483 3.697576 3.586655 5.576035 5.946437 4.108772 4.903176 2.443678 0.000000 4.115105 4.105086 2.419944 3.624310 2.403153 4.553107 6.540785 6.826730 5.028025 5.833525 3.423712 1.406136 0.000000 1.811839 4.112419 2.464342 3.320919 4.219970 4.331792 6.237622 6.672289 4.890814 5.538405 3.203979 1.416199 2.444362 0.000000 4.640036 2.790398 3.718541 4.656267 1.392293 5.876160 7.895721 8.187854 6.383877 7.119584 4.667993 2.444841 1.411520 2.828385 0.000000 2.784173 2.809887 3.747351 4.416171 3.757759 5.701235 7.641665 8.054122 6.273827 6.872458 4.503980 2.452154 2.835312 1.407165 2.468204 0.000000 4.086476 1.830058 4.206635 4.960100 2.475515 6.331077 8.350097 8.702464 6.888156 7.542971 5.079137 2.798390 2.430632 2.416645 1.417252 1.404351 0.000000 5.436704 10.357140 4.580673 4.997556 9.387745 2.856068 1.105383 2.192414 2.187867 2.834310 4.073086 5.875297 6.994532 6.299782 8.282025 7.696253 8.561238 0.000000 6.577452 10.901297 4.919874 5.666472 9.463929 3.320980 1.102677 2.227468 2.212414 3.412717 4.612882 6.312929 7.171746 7.055399 8.543067 8.443006 9.081238 1.787944 0.000000 6.936226 10.806435 4.899106 4.724737 9.124471 2.852398 2.194339 1.105438 2.840403 2.187637 4.056046 6.245536 6.930795 7.153654 8.320294 8.504458 8.996926 3.091652 2.474521 0.000000 6.873686 11.425697 5.592964 5.116919 10.155563 3.321263 2.226902 1.102578 3.414988 2.210661 4.575623 6.903206 7.843034 7.517531 9.180668 8.896825 9.623444 2.471006 2.737468 1.787885 0.000000 4.005367 8.262780 2.564341 4.013201 7.194813 2.140054 2.230040 3.386187 1.102276 3.299368 2.804963 3.813006 4.853830 4.394245 6.116509 5.755041 6.470054 2.431252 2.789372 3.909430 4.248933 0.000000 5.316604 8.753857 2.851901 4.140323 7.069517 2.139645 2.211436 2.940600 1.106999 3.137560 2.959105 4.211440 4.851962 5.229296 6.241417 6.540957 6.946775 3.084113 2.445557 2.928423 3.991788 1.785747 0.000000 5.682314 9.352817 4.056996 2.783298 7.996925 2.138137 3.387586 2.232117 3.305042 1.103314 2.719213 5.115377 5.860460 5.845653 7.108803 7.090528 7.623944 3.905828 4.252943 2.436481 2.788806 4.185410 3.716623 0.000000 4.870312 9.445427 4.161067 3.075063 8.586501 2.136966 2.933302 2.212718 3.129325 1.107241 2.876115 5.214133 6.293396 5.578121 7.485170 6.883231 7.713488 2.916122 3.986059 3.087086 2.448920 3.698200 3.990688 1.785789 0.000000 4.975404 4.959791 2.643340 3.863216 2.618548 4.523093 6.406688 6.619637 4.913592 5.760718 3.561377 2.170059 1.092293 3.435204 2.169439 3.927577 3.423071 7.016520 6.933775 6.552059 7.678450 4.916983 4.519119 5.695137 6.391142 0.000000 2.919799 2.952104 4.637514 5.125687 4.648692 6.431696 8.291549 8.732054 7.008081 7.526809 5.282375 3.445105 3.927882 2.177435 3.457480 1.092575 2.176728 8.218702 9.125429 9.274990 9.502688 6.413152 7.383850 7.794095 7.396829 5.020147 0.000000 6.468871 2.480210 5.642314 6.430251 0.994166 7.761429 9.777382 10.023895 8.255742 8.961578 6.553648 4.412868 3.240529 4.679841 1.970731 3.928778 2.531458 10.216514 10.371140 10.059600 11.032740 8.015547 7.998894 8.841435 9.363166 3.591486 4.648063 0.000000 C11H11Cl2NO3 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 0 265.02859999999987 AuxInfo=1/0/N:7,8,9,10,16,13,17,14,15,12,11,2,1,6,5,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:28ClClOO1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s3s4s6;s3;s12;s1s12;s5s13;s14;s2s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9132669 0.1688694 0.1543197 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= 8778 NPrTT= 43753 LenC2= 7455 LenP2D= 23703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.86D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1624.93956126322 -1624.81584917671 0.123712086509 -1625.12034209993 -0.304492923221 -1625.06553380935 0.054808290583 -1625.22591532348 -0.160381514136 -1625.26146505861 -0.035549735129 -1625.26276885155 -0.001303792935 -1625.26303588547 -0.000267033925 -1625.26306740839 -0.000031522920 -1625.26307138183 -0.000003973436 -1625.26323739643 -0.000166014606 -1625.26323735331 0.000000043121 -1625.26323754547 -0.000000192154 -1625.26323781857 -0.000000273099 -1625.26323785396 -0.000000035398 -1625.26323785662 -0.000000002654 -1625.26323785681 -0.000000000193 -1625.26323785685 -0.000000000034 -1625.26323785681 0.000000000035 -1625.26323786 19 1.619404573929e+03 -6.646025376154e+03 1.995084997169e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 402653184 MDV= 166264235 LenX= 166264235 LenY= 166220530 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810800. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.12D-14 1.15D-09 XBig12= 3.46D+02 9.80D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.12D-14 1.15D-09 XBig12= 8.88D+01 2.45D+00. 84 vectors produced by pass 2 Test12= 1.12D-14 1.15D-09 XBig12= 4.90D-01 9.72D-02. 84 vectors produced by pass 3 Test12= 1.12D-14 1.15D-09 XBig12= 6.14D-04 3.60D-03. 69 vectors produced by pass 4 Test12= 1.12D-14 1.15D-09 XBig12= 1.52D-07 2.62D-05. 13 vectors produced by pass 5 Test12= 1.12D-14 1.15D-09 XBig12= 1.48D-11 8.74D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.15D-09 XBig12= 4.51D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 421 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.843 11.584 140.472 -6.944 3.397 96.123 359.477 27.763 279.433 -24.884 12.976 168.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1500.500S 2017-06-17T22:07:17.000+02:00 -100.73049 -100.71298 -18.80960 -18.80893 -18.74566 -14.03940 -10.04262 -9.99674 -9.99008 -9.98400 -9.97801 -9.94240 -9.94222 -9.94182 -9.92834 -9.91424 -9.91410 -9.20928 -9.19182 -7.03486 -7.02165 -7.02083 -7.01792 -7.00359 -7.00342 -1.01133 -0.99265 -0.93759 -0.87801 -0.83140 -0.80196 -0.76718 -0.73736 -0.69875 -0.68423 -0.67392 -0.61127 -0.58377 -0.57180 -0.55209 -0.53242 -0.49947 -0.48640 -0.46020 -0.46010 -0.44765 -0.42046 -0.40994 -0.39873 -0.39340 -0.39231 -0.38557 -0.37781 -0.37484 -0.36851 -0.35069 -0.34355 -0.32946 -0.32629 -0.32411 -0.32139 -0.31341 -0.30271 -0.30010 -0.27746 -0.27379 -0.26386 -0.24102 -0.22681 -0.21079 -0.20874 -0.06184 -0.05187 -0.04779 -0.01249 -0.00790 0.03949 0.05772 0.07371 0.07925 0.08264 0.09556 0.10320 0.11636 0.12301 0.12555 0.13321 0.13871 0.15111 0.16517 0.17350 0.17810 0.18824 0.19208 0.20225 0.20586 0.21287 0.22258 0.23635 0.23986 0.25271 0.26007 0.27329 0.27769 0.28382 0.28914 0.29803 0.31724 0.32511 0.32720 0.33269 0.34523 0.35118 0.35693 0.36549 0.36854 0.37763 0.37824 0.38482 0.39160 0.39881 0.40406 0.41603 0.42341 0.43021 0.44275 0.44911 0.47752 0.49564 0.49837 0.51637 0.52495 0.53252 0.54266 0.57301 0.58614 0.61515 0.62242 0.63960 0.64962 0.66778 0.67801 0.69297 0.71164 0.71829 0.72338 0.74710 0.76204 0.77812 0.79679 0.83779 0.85270 0.87032 0.87777 0.88723 0.89440 0.91662 0.92079 0.94350 0.94965 0.96279 0.97379 0.98938 0.99813 1.01777 1.04141 1.05008 1.07367 1.09167 1.10064 1.12299 1.17967 1.18149 1.19469 1.20359 1.26679 1.33364 1.35834 1.38363 1.47531 1.69607 1.69988 1.78529 5.85079 5.87965 5.88613 5.89360 5.90638 5.92670 8.76985 8.86903 22.23199 22.37046 22.47591 22.49218 22.55400 22.55742 22.60193 22.61704 22.64380 22.65657 22.75385 31.49483 41.50045 41.55327 41.55876 217.66601 217.78262 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 Cl Cl O O O N C C C C C C C C C C C H H H H H H H H H H H -0.020435 -0.046122 -0.345883 -0.251258 -0.408959 -0.144865 -0.445862 -0.446203 -0.348834 -0.352044 0.257387 0.608180 -0.471334 -0.314136 0.454586 -0.218988 -0.321613 0.227206 0.232582 0.225956 0.233870 0.253896 0.231340 0.253799 0.237209 0.281225 0.278037 0.361265 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 Cl Cl O O O N C C C C C C C C C C C -0.020435 -0.046122 -0.345883 -0.251258 -0.047694 -0.144865 0.013925 0.013624 0.136402 0.138963 0.257387 0.608180 -0.190109 -0.314136 0.454586 0.059049 -0.321613 0.00000 1.10172717e+00 -1.61680300e-01 -7.96933297e-01 2.30842865e+02 1.15840400e+01 1.40471934e+02 -6.94437212e+00 3.39663162e+00 9.61233024e+01 -0.0015 -0.0014 -0.0010 2.8983 4.8004 8.0439 23.8230 31.1058 43.5496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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