Gaussian 09 GINC-KIMIK2024 CBGUSER 000036684 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:11,10,9,7,12,8,5,4,6,3,2,1/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:26OOC3CC3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s3;s1;s6;s7s9;s6;s2s8;s4;s4;s5;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7767.inp" -scrdir="/scratch/" chk=000036684.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 000036684 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 4 8 12 26 4 5 7 13 14 6 15 9 11 10 16 12 17 18 10 19 20 21 22 23 24 25 1.4223 1.4208 1.4225 0.9724 1.4912 1.3948 1.3949 1.0975 1.0973 1.3948 1.0876 1.3949 1.4913 1.3949 1.0868 1.5165 1.0955 1.0961 1.3948 1.0868 1.0861 1.0954 1.0946 1.0953 1.0939 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 4 4 5 1 1 1 3 3 13 3 3 6 5 5 9 3 3 10 1 1 1 12 12 17 6 6 10 7 7 9 6 6 6 21 21 22 2 2 2 8 8 24 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 26 5 7 7 3 13 14 13 14 14 6 15 15 9 11 11 10 16 16 12 17 18 17 18 18 10 19 19 9 20 20 21 22 23 22 23 23 8 24 25 24 25 25 111.4948 107.0316 120.0165 119.9849 119.9987 109.4106 109.8749 109.9193 110.1814 110.1639 107.2671 120.0012 120.0222 119.9766 119.9979 120.02 119.9821 120.0025 120.7009 119.2965 109.0413 109.8876 108.9652 109.8766 109.6686 109.3844 120.0021 120.7025 119.2953 119.9977 119.9983 120.004 111.0824 110.0737 111.2303 108.7347 106.9798 108.6377 109.0472 108.8818 107.7992 110.8135 110.658 109.5699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 26 26 26 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 15 15 5 5 11 11 5 5 5 9 9 9 3 3 16 16 1 1 1 17 17 17 18 18 18 6 6 19 19 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 4 4 4 8 8 8 12 12 12 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 3 13 14 12 17 18 8 24 25 1 13 14 1 13 14 6 15 6 15 10 16 10 16 9 11 9 11 10 19 10 19 21 22 23 21 22 23 9 20 9 20 2 24 25 2 24 25 2 24 25 7 20 7 20 179.9986 58.9122 -58.9087 179.0354 -60.4779 59.3588 179.967 -59.0108 59.7797 90.0064 -149.0932 -30.938 -89.9906 30.9097 149.065 179.9989 -0.0228 -0.0041 179.9743 -179.9914 0.1208 0.0116 -179.8762 0.0026 179.9921 -179.9758 0.0137 -0.0086 -179.8861 -179.9981 0.1244 -32.5111 87.9777 -151.5589 147.4784 -92.0328 28.4306 -0.0175 179.9992 179.8718 -0.1114 -60.8832 179.2818 57.5269 178.6232 58.7883 -62.9666 58.3568 -61.4781 176.767 0.016 179.9993 179.8953 -0.1214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4665 LenP2D= 15833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.39D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00291 0.00468 0.00618 0.00851 0.00919 0.01630 0.01713 0.02116 0.02158 0.02158 0.02161 0.02164 0.02204 0.02274 0.05433 0.05805 0.05958 0.06281 0.07126 0.07216 0.07302 0.07357 0.10962 0.11345 0.12333 0.13119 0.14308 0.14523 0.15420 0.16000 0.16003 0.16017 0.16018 0.16074 0.16092 0.18212 0.21006 0.22032 0.22295 0.23306 0.23480 0.24157 0.24438 0.25272 0.27499 0.31417 0.33398 0.33839 0.34054 0.34106 0.34149 0.34201 0.34226 0.34306 0.34480 0.34737 0.34908 0.35143 0.35198 0.35289 0.37170 0.40369 0.42043 0.42594 0.42860 0.43989 0.45297 0.46540 0.47413 0.48915 0.53001 RFO step: Lambda=-1.83222562D-08. 1 2 3 0.00222973 0.00000276 0.00000000 0.00000241 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.77002 2.78191 2.76761 1.87693 2.86964 2.67145 2.67845 2.10622 2.10234 2.68120 2.06937 2.67899 2.87149 2.66677 2.07395 2.88974 2.10184 2.10017 2.67170 2.07280 2.07104 2.08752 2.09282 2.08642 2.08426 2.09867 1.97020 1.85803 2.11437 2.08430 2.08409 1.91473 1.90220 1.91989 1.92418 1.92678 1.87558 2.11602 2.06973 2.09739 2.06976 2.10359 2.10969 2.09343 2.09636 2.09339 1.84059 1.92939 1.91763 1.94521 1.92460 1.90578 2.10450 2.08719 2.09149 2.09846 2.09220 2.09251 1.94650 1.93696 1.94696 1.86911 1.88652 1.87429 1.93558 1.85188 1.93781 1.92812 1.90812 1.90163 3.07781 0.96951 -1.08265 3.01000 -1.16851 0.93606 0.85734 2.95168 -1.26777 -0.38333 1.71163 -2.50192 2.78962 -1.39860 0.67103 -3.11026 0.04201 -0.00002 -3.13094 3.10045 -0.04163 -0.01033 3.13078 0.01123 -3.11247 -3.14121 0.01828 -0.01226 3.13409 3.11138 -0.02546 -0.66803 1.41443 -2.77945 2.49187 -1.70886 0.38045 0.00932 -3.13701 -3.13179 0.00507 -1.06581 -3.11407 1.07658 3.12309 1.07484 -1.01769 1.00348 -1.04478 -3.13731 0.00214 -3.13472 3.13896 0.00210 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00000 -0.00004 -0.00008 0.00001 0.00007 0.00001 0.00006 -0.00001 0.00003 -0.00002 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00005 0.00005 -0.00001 0.00000 -0.00015 0.00009 0.00005 -0.00004 0.00004 0.00001 -0.00006 0.00005 0.00000 0.00005 -0.00006 0.00001 0.00006 -0.00007 0.00000 -0.00002 0.00000 0.00005 -0.00007 0.00005 -0.00001 -0.00006 0.00006 0.00000 -0.00007 0.00007 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00001 -0.00007 -0.00005 0.00009 -0.00005 0.00007 -0.00059 -0.00056 -0.00057 0.00097 0.00102 0.00106 0.00004 0.00011 0.00013 -0.00273 -0.00288 -0.00282 -0.00250 -0.00265 -0.00259 0.00029 0.00045 0.00006 0.00021 -0.00032 -0.00023 -0.00009 0.00000 -0.00003 -0.00006 -0.00019 -0.00022 0.00004 0.00010 0.00007 0.00012 -0.00116 -0.00117 -0.00113 -0.00119 -0.00120 -0.00116 0.00010 0.00000 0.00001 -0.00009 -0.00007 -0.00005 -0.00016 -0.00007 -0.00005 -0.00016 -0.00012 -0.00009 -0.00020 -0.00007 0.00003 -0.00013 -0.00003 -0.00003 0.00001 0.00006 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00004 0.00001 0.00005 0.00001 0.00005 0.00000 -0.00007 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00010 -0.00003 0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00005 0.00003 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00004 0.00006 0.00000 0.00000 -0.00005 0.00004 0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00037 -0.00032 -0.00033 -0.00015 -0.00019 -0.00020 0.00013 0.00010 0.00009 -0.00018 -0.00019 -0.00021 -0.00035 -0.00036 -0.00037 -0.00014 -0.00019 0.00002 -0.00002 0.00022 0.00011 0.00006 -0.00005 -0.00003 -0.00013 0.00002 -0.00008 -0.00004 0.00001 0.00006 0.00011 -0.00165 -0.00168 -0.00162 -0.00176 -0.00178 -0.00173 -0.00013 -0.00006 -0.00002 0.00005 -0.00024 -0.00021 -0.00022 -0.00024 -0.00021 -0.00021 -0.00025 -0.00022 -0.00022 0.00012 0.00006 0.00008 0.00001 0.00004 0.00004 0.00006 -0.00002 0.00001 0.00008 -0.00008 0.00000 -0.00003 -0.00012 0.00002 0.00012 0.00002 0.00011 -0.00001 -0.00004 -0.00001 -0.00001 -0.00010 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00006 -0.00007 0.00009 -0.00001 -0.00001 -0.00012 0.00010 0.00000 0.00000 0.00004 0.00003 -0.00009 0.00007 -0.00001 0.00008 -0.00007 0.00000 0.00007 -0.00008 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00005 0.00000 -0.00010 0.00011 0.00000 -0.00009 0.00009 -0.00002 0.00005 -0.00004 -0.00004 -0.00002 0.00007 0.00004 -0.00010 -0.00005 0.00007 -0.00004 0.00008 -0.00096 -0.00087 -0.00091 0.00082 0.00082 0.00086 0.00018 0.00022 0.00023 -0.00291 -0.00307 -0.00303 -0.00284 -0.00300 -0.00296 0.00015 0.00026 0.00008 0.00019 -0.00010 -0.00012 -0.00003 -0.00005 -0.00006 -0.00019 -0.00017 -0.00030 0.00000 0.00010 0.00013 0.00023 -0.00282 -0.00285 -0.00275 -0.00295 -0.00298 -0.00288 -0.00003 -0.00007 -0.00001 -0.00005 -0.00032 -0.00026 -0.00038 -0.00031 -0.00026 -0.00037 -0.00037 -0.00031 -0.00043 0.00005 0.00008 -0.00005 -0.00002 2.77006 2.78196 2.76767 1.87691 2.86966 2.67153 2.67836 2.10622 2.10230 2.68108 2.06939 2.67911 2.87150 2.66688 2.07394 2.88970 2.10184 2.10016 2.67160 2.07279 2.07104 2.08754 2.09282 2.08640 2.08424 2.09866 1.97022 1.85809 2.11430 2.08439 2.08408 1.91472 1.90208 1.92000 1.92417 1.92677 1.87562 2.11605 2.06963 2.09746 2.06975 2.10367 2.10962 2.09344 2.09643 2.09332 1.84060 1.92938 1.91759 1.94521 1.92458 1.90584 2.10450 2.08708 2.09160 2.09846 2.09211 2.09261 1.94648 1.93701 1.94692 1.86907 1.88650 1.87436 1.93562 1.85178 1.93776 1.92818 1.90809 1.90171 3.07685 0.96863 -1.08355 3.01082 -1.16769 0.93692 0.85752 2.95190 -1.26754 -0.38625 1.70856 -2.50495 2.78678 -1.40160 0.66807 -3.11011 0.04227 0.00006 -3.13075 3.10035 -0.04175 -0.01036 3.13073 0.01117 -3.11266 -3.14138 0.01797 -0.01226 3.13419 3.11150 -0.02523 -0.67085 1.41158 -2.78221 2.48892 -1.71184 0.37756 0.00928 -3.13707 -3.13181 0.00502 -1.06613 -3.11433 1.07621 3.12278 1.07458 -1.01806 1.00311 -1.04509 -3.13774 0.00219 -3.13464 3.13891 0.00208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.007950 0.002230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.848682e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 4 8 12 26 4 5 7 13 14 6 15 9 11 10 16 12 17 18 10 19 20 21 22 23 24 25 1.4658 1.4721 1.4646 0.9932 1.5186 1.4137 1.4174 1.1146 1.1125 1.4188 1.0951 1.4177 1.5195 1.4112 1.0975 1.5292 1.1122 1.1114 1.4138 1.0969 1.0959 1.1047 1.1075 1.1041 1.1029 1.1106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 12 4 4 5 1 1 1 3 3 13 3 3 6 5 5 9 3 3 10 1 1 1 12 12 17 6 6 10 7 7 9 6 6 6 21 21 22 2 2 2 8 8 24 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 26 5 7 7 3 13 14 13 14 14 6 15 15 9 11 11 10 16 16 12 17 18 17 18 18 10 19 19 9 20 20 21 22 23 22 23 23 8 24 25 24 25 25 112.8841 106.4573 121.1447 119.4216 119.4095 109.7062 108.9881 110.0017 110.2472 110.3962 107.4631 121.239 118.5866 120.1715 118.5886 120.5267 120.8766 119.945 120.1125 119.9426 105.4582 110.5459 109.872 111.4521 110.2714 109.1933 120.579 119.5869 119.8335 120.233 119.8742 119.8922 111.5261 110.9796 111.5525 107.0922 108.0897 107.3888 110.9004 106.105 111.0285 110.4729 109.3275 108.9553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 26 26 26 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 15 15 5 5 11 11 5 5 5 9 9 9 3 3 16 16 1 1 1 17 17 17 18 18 18 6 6 19 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 4 4 4 8 8 8 12 12 12 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 3 13 14 12 17 18 8 24 25 1 13 14 1 13 14 6 15 6 15 10 16 10 16 9 11 9 11 10 19 10 19 21 22 23 21 22 23 9 20 9 20 2 24 25 2 24 25 2 24 25 7 20 7 176.3458 55.5487 -62.0311 172.4603 -66.9509 53.6322 49.1222 169.1188 -72.6377 -21.9634 98.0693 -143.3497 159.8335 -80.1338 38.4472 -178.2046 2.4071 -0.0013 -179.3896 177.6427 -2.385 -0.5919 179.3804 0.6434 -178.3315 -179.978 1.0471 -0.7024 179.5702 178.2687 -1.4586 -38.2754 81.0407 -159.2508 142.7734 -97.9105 21.7979 0.5339 -179.7372 -179.4385 0.2905 -61.0666 -178.4231 61.6838 178.9401 61.5835 -58.3095 57.4949 -59.8616 -179.7547 0.1226 -179.6063 179.8493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,10,9,7,12,8,5,4,6,3,2,1/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:26OOC3CC3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s3;s1;s6;s7s9;s6;s2s8;s4;s4;s5;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.797992 0.000000 2.378335 4.955387 0.000000 1.422326 4.102342 1.491210 0.000000 3.216068 5.313789 1.394837 2.500062 0.000000 4.439934 6.437074 2.415944 3.781735 1.394838 0.000000 3.215540 5.837352 1.394860 2.499684 2.415933 2.789683 0.000000 1.420776 2.394034 3.659310 2.350007 4.478692 5.778364 4.478083 0.000000 4.939263 7.138289 2.789706 4.280916 2.415991 1.394938 2.415889 6.328684 0.000000 4.439651 6.875759 2.416018 3.781541 2.789745 2.415991 1.394881 5.777981 1.394779 0.000000 5.577634 7.194320 3.781807 4.999294 2.500146 1.491255 4.280939 6.848807 2.499755 3.781518 0.000000 2.392533 1.422540 4.767041 3.679339 5.472856 6.672100 5.482861 1.516489 7.200984 6.680424 7.657118 0.000000 2.070939 4.736449 2.134792 1.097466 3.353685 4.511535 2.640907 2.601493 4.771876 4.010153 5.821753 4.003120 0.000000 2.071401 4.261914 2.134485 1.097350 2.641268 4.010408 3.353075 2.602090 4.771854 4.511161 5.005833 3.993127 1.767356 0.000000 3.303002 5.003146 2.155553 2.707626 1.087578 2.155068 3.401707 4.368417 3.401465 3.877323 2.706927 5.333835 3.685481 2.445754 0.000000 3.312571 5.960807 2.162118 2.718565 3.405506 3.876435 1.086812 4.378971 3.395996 2.147201 5.367683 5.362164 2.457781 3.695866 4.305825 0.000000 2.068221 3.343143 3.982464 2.612729 5.023816 6.297552 4.571852 1.095459 6.685868 5.943321 7.488246 2.151605 2.380898 2.973194 5.052527 4.232166 0.000000 2.057266 2.634030 3.961858 2.590213 4.553420 5.925525 5.003741 1.096122 6.667319 6.278267 6.847328 2.149461 2.949917 2.356307 4.203566 5.045076 1.788459 0.000000 5.992870 8.093040 3.876479 5.367681 3.405590 2.162222 3.396025 7.393011 1.086833 2.147115 2.718648 8.211332 5.835526 5.839576 4.305493 4.284845 7.754248 7.739219 0.000000 5.250334 7.674414 3.400199 4.652190 3.875810 3.400227 2.154086 6.540766 2.154055 1.086066 4.652229 7.385778 4.708742 5.455857 4.963388 2.469706 6.592226 7.134331 2.469689 0.000000 5.424290 6.661042 4.030503 5.029782 2.663425 2.144496 4.785502 6.603301 3.354948 4.517379 1.095379 7.294690 5.977433 4.915879 2.473502 5.853564 7.366786 6.508404 3.689741 5.458861 0.000000 6.187531 7.929884 4.255095 5.409604 3.001011 2.131306 4.768869 7.391389 3.029738 4.275342 1.094584 8.334280 6.148364 5.268061 3.099399 5.835209 7.970191 7.284160 3.160174 5.108657 1.779934 0.000000 6.312515 7.834031 4.529020 5.840621 3.369753 2.146251 4.787455 7.639661 2.648526 4.021353 1.095277 8.339520 6.639171 5.968148 3.700184 5.851555 8.281597 7.730866 2.456666 4.717627 1.760745 1.778771 0.000000 3.347608 2.056076 5.717654 4.499950 6.439854 7.686416 6.443645 2.162243 8.240760 7.689700 8.651961 1.093913 4.686894 4.683089 6.229519 6.247129 2.490531 2.504921 9.265739 8.379416 8.256949 9.283703 9.371652 0.000000 2.640893 2.042914 4.879461 3.982008 5.702960 6.777410 5.338884 2.160755 7.115326 6.474163 7.850911 1.094523 4.209758 4.545742 5.751644 5.100288 2.515368 3.063502 8.079528 7.055416 7.575939 8.604722 8.428220 1.787938 0.000000 3.670982 0.972350 5.818874 5.024070 6.163827 7.212914 6.615042 3.230237 7.869313 7.602254 7.926705 1.944059 5.618935 5.230299 5.872864 6.698161 4.066089 3.520816 8.781849 8.349324 7.356773 8.715637 8.492756 2.279016 2.268148 0.000000 1.8321117 0.4035918 0.3631632 -9.90021 -9.89727 -9.89214 -9.88946 -9.88944 -9.88760 -9.87888 -0.95208 -0.93327 -0.78158 -0.71283 -0.69019 -0.66863 -0.61642 -0.60213 -0.54523 -0.53466 -0.50956 -0.47004 -0.45283 -0.44515 -0.42706 -0.40594 -0.39505 -0.38236 -0.37378 -0.37241 -0.35695 -0.34711 -0.34139 -0.32334 -0.30765 -0.29405 -0.28898 -0.26957 -0.25588 -0.21786 -0.21040 -0.20762 -0.19306 -0.02982 -0.02180 0.04712 0.08177 0.09843 0.10689 0.11003 0.11537 0.12659 0.13236 0.14533 0.15140 0.15585 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74845 -18.74717 -9.93734 -9.93415 -9.93080 -9.90021 -9.89727 -9.89214 -9.88946 -9.88944 -9.88760 -9.87888 -0.95208 -0.93327 -0.78158 -0.71283 -0.69019 -0.66863 -0.61642 -0.60213 -0.54523 -0.53466 -0.50956 -0.47004 -0.45283 -0.44515 -0.42706 -0.40594 -0.39505 -0.38236 -0.37378 -0.37241 -0.35695 -0.34711 -0.34139 -0.32334 -0.30765 -0.29405 -0.28898 -0.26957 -0.25588 -0.21786 -0.21040 -0.20762 -0.19306 -0.02982 -0.02180 0.04712 0.08177 0.09843 0.10689 0.11003 0.11537 0.12659 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0.00113 -0.00577 0.00205 -0.00213 -0.00048 -0.00300 0.00120 0.00013 0.00277 -0.00042 -0.02425 0.00596 -0.00013 0.00089 0.00048 0.00137 0.00000 0.00018 0.00030 0.00014 0.00001 0.00016 0.00015 0.00009 -0.00156 0.00745 0.00026 0.01415 -0.01562 -0.03020 -0.01015 -0.02130 0.04842 0.00642 -0.00603 0.11305 0.02067 -0.00132 -0.03792 -0.01082 -0.06950 -0.02368 0.01268 -0.00678 0.02084 -0.02252 -0.04525 0.01858 -0.00262 0.00730 0.00496 0.08561 0.03045 0.00395 0.00362 0.00549 -0.01411 -0.02825 0.00698 1.02560 0.20241 0.10242 0.22313 -0.12778 -0.23302 -0.43195 -0.11038 0.07671 0.94354 -0.29792 0.13936 0.18837 -0.01405 -0.03797 -0.45758 -0.43428 -0.04995 -0.21479 0.39209 -0.55221 0.11019 -0.01505 0.12429 0.13483 0.00343 -0.04376 0.00499 0.02036 -0.18028 -0.04476 0.05850 0.01278 -0.19010 0.33172 0.19488 0.10049 0.07407 0.08725 -0.14373 -0.00021 -0.13983 0.10219 0.27157 0.03028 -0.09240 -0.55817 0.02464 -0.22057 -0.09452 -0.03654 -0.11395 0.02765 -0.04226 -0.05654 -0.02625 -0.25617 -0.21012 0.14982 -0.35093 0.63542 -0.38841 -1.03791 -0.66938 -0.27797 0.88688 -0.72475 0.66602 -0.47553 -0.55846 -0.15048 0.14508 -0.30687 -0.18220 0.12804 0.02532 0.03813 0.02764 0.00743 -0.17378 0.13367 -0.38042 0.06586 -0.24596 -0.00010 0.35193 0.00821 -0.01079 0.17415 -0.02205 -0.05255 0.00847 0.00048 -0.02698 -0.01663 0.01450 0.00835 0.00314 -0.00509 -0.04354 0.01016 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13232 0.85939 0.94340 0.89927 0.95569 1.33807 1.15092 0.13438 0.44693 0.36909 1.13231 0.85952 0.94465 0.90453 1.21981 1.04413 1.19700 0.43344 0.29614 0.39777 1.17433 0.81389 0.76041 0.34887 0.89153 0.91625 0.80756 -0.09926 -0.20422 0.08194 1.17429 0.81408 0.74283 0.66267 0.83962 0.95434 0.84967 0.06101 0.21108 0.12854 1.17434 0.81392 0.75146 0.55570 0.90500 0.91931 0.81603 0.14482 0.23060 0.25274 1.17437 0.81399 0.76081 0.33791 0.90109 0.90059 0.80131 -0.13560 -0.11701 0.09766 1.17435 0.81402 0.75323 0.53494 0.90509 0.92225 0.80748 0.12270 0.18902 0.20179 1.17433 0.81418 0.75084 0.56488 0.75280 0.96335 0.91149 -0.00217 0.15499 0.11802 1.17436 0.81404 0.75264 0.53477 0.91328 0.90842 0.81321 0.21085 0.08093 0.21552 1.17438 0.81410 0.75654 0.49593 0.90261 0.91995 0.80296 0.03240 0.10188 0.22005 1.17415 0.81429 0.72562 0.71651 0.92588 0.89783 0.93222 0.22141 0.17626 0.23442 1.17433 0.81422 0.74835 0.59077 0.93659 0.75079 0.93473 0.17302 0.04595 0.16915 0.52257 0.29243 0.52222 0.28662 0.52003 0.23448 0.52070 0.24177 0.52085 0.30637 0.51917 0.28489 0.52096 0.24062 0.52150 0.25087 0.51385 0.25711 0.51238 0.25344 0.51424 0.26224 0.52262 0.29663 0.52039 0.27582 0.50157 0.15351 1.5735 1.0794 0.5557 1.9874 -51.8763 -69.0794 -69.6458 4.3107 -0.8128 -0.4094 11.6575 -5.5455 -6.1120 4.3107 -0.8128 -0.4094 68.9436 11.7055 -5.9378 -8.9821 -4.2761 -38.4697 13.5614 -3.7316 -5.8293 14.4602 -2596.1021 -627.1363 -267.9965 -72.8507 -119.8493 -36.3546 0.4218 -32.9269 9.0167 -620.0275 -498.9194 -143.1443 39.5657 -7.9613 -33.6195 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 0 152.1058 AuxInfo=1/0/N:11,10,9,7,12,8,5,4,6,3,2,1/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:26OOC3CC3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s3;s1;s6;s7s9;s6;s2s8;s4;s4;s5;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824900 0.000000 2.440454 4.997259 0.000000 1.465831 4.128661 1.518550 0.000000 2.792971 5.056205 1.413668 2.554415 0.000000 4.199556 6.276940 2.468184 3.863428 1.418827 0.000000 3.737131 6.191397 1.417373 2.535656 2.444428 2.845568 0.000000 1.472124 2.466017 3.775906 2.448281 4.240808 5.654892 4.957406 0.000000 5.052541 7.257984 2.830609 4.348598 2.438818 1.417662 2.449388 6.490712 0.000000 4.869719 7.221514 2.448935 3.834177 2.816019 2.459243 1.411196 6.201600 1.413803 0.000000 5.112926 6.806937 3.858187 5.104944 2.551903 1.519525 4.364770 6.516438 2.555333 3.855249 0.000000 2.388633 1.464558 4.820086 3.734103 4.932046 6.271095 6.105018 1.529182 7.295913 7.225940 6.847674 0.000000 2.110469 4.797626 2.172491 1.114566 3.139743 4.390358 2.989645 2.664110 4.828076 4.264835 5.609682 4.087067 0.000000 2.121774 4.241177 2.172836 1.112509 3.395826 4.591757 2.714443 2.730039 4.855992 4.095907 5.912555 4.047159 1.795588 0.000000 2.408475 4.401491 2.163115 2.744349 1.095063 2.184946 3.429228 3.763641 3.436920 3.910952 2.764925 4.198577 3.286381 3.693514 0.000000 4.111737 6.500446 2.185009 2.739897 3.441388 3.943013 1.097489 5.108064 3.442845 2.177622 5.462112 6.391014 3.054391 2.533594 4.336269 0.000000 2.133902 3.437975 4.130645 2.779232 4.607528 6.012167 5.279271 1.112248 6.837230 6.530439 6.868448 2.195350 2.526163 3.205364 4.128487 5.392132 0.000000 2.124743 2.713549 4.094077 2.664248 4.823903 6.214059 5.060833 1.111362 6.876114 6.389643 7.214679 2.179713 2.941850 2.470379 4.532948 4.995760 1.812451 0.000000 6.118411 8.231552 3.927476 5.445370 3.434900 2.179094 3.441124 7.566554 1.096877 2.178288 2.761502 8.318249 5.900507 5.932139 4.348160 4.345355 7.910109 7.963885 0.000000 5.848395 8.172696 3.441772 4.709611 3.911963 3.449704 2.175611 7.122490 2.178150 1.095946 4.731796 8.207764 5.072614 4.808076 5.006892 2.504880 7.435426 7.208656 2.505667 0.000000 4.992437 6.640382 4.136620 5.171886 2.752570 2.181986 4.886395 6.287376 3.400410 4.590848 1.104667 6.515847 5.547856 6.107455 2.590797 5.966301 6.526427 7.115170 3.708384 5.532400 0.000000 5.302889 6.574200 4.305581 5.475915 3.020203 2.177265 4.856820 6.687779 3.143966 4.388759 1.107474 6.833581 6.141827 6.188044 3.091461 5.929976 7.187806 7.347564 3.297484 5.242343 1.779303 0.000000 6.129218 7.906536 4.634138 5.979757 3.449012 2.181873 4.887696 7.541794 2.692816 4.095416 1.104086 7.930763 6.410703 6.763339 3.796706 5.965837 7.841216 8.222469 2.463930 4.790032 1.787935 1.782231 0.000000 3.366847 2.063392 5.803512 4.590654 6.000668 7.355923 7.043527 2.175936 8.359009 8.224468 7.934918 1.102941 4.807594 4.781945 5.274596 7.228645 2.551797 2.522461 9.393507 9.179105 7.565126 7.923170 9.014957 0.000000 2.634555 2.132033 4.924963 4.046555 4.752774 6.019107 6.302974 2.167001 7.182223 7.302644 6.392906 1.110567 4.318673 4.611557 3.849804 6.741965 2.517194 3.094636 8.155980 8.341971 5.910311 6.406425 7.464068 1.801555 0.000000 2.341695 0.993229 4.226239 3.577542 4.222090 5.383805 5.398178 2.533348 6.340932 6.347238 5.939763 1.988878 4.400004 3.739018 3.641811 5.789963 3.577183 2.837520 7.294365 7.302230 5.870107 5.681352 7.031175 2.867560 2.447697 0.000000 1.6917709 0.4202993 0.3589445 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4672 LenP2D= 15859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.14D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.922804446357 -538.988059047041 -0.065254600684 -539.146546222865 -0.158487175824 -539.157128614989 -0.010582392124 -539.160522584094 -0.003393969106 -539.160698550184 -0.000175966090 -539.160708898139 -0.000010347955 -539.160711369420 -0.000002471281 -539.160650124355 0.000061245064 -539.160650324910 -0.000000200555 -539.160650302589 0.000000022322 -539.160650350037 -0.000000047448 -539.160650352560 -0.000000002523 -539.160650352601 -0.000000000041 -539.160650352619 -0.000000000018 -539.160650353 15 5.373600532007e+02 -2.600979572881e+03 8.532089778247e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.19055787e-01 4.24667913e-01 2.18626466e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003593156 -0.005751654 -0.028808122 -0.011947277 -0.027338418 0.006056556 0.009187246 0.001336124 0.005833790 -0.009937949 0.004021065 0.010650182 0.002345698 -0.000646624 0.002439312 -0.005092027 -0.012151081 -0.001338742 0.000077902 0.010561721 -0.003289463 0.014507928 -0.006103123 -0.003121894 -0.006542152 0.006301374 -0.004921214 -0.004103363 0.008851809 -0.005033925 -0.002883365 -0.008120200 -0.002350037 -0.002560169 0.012328371 0.000057627 0.001611148 0.011341795 0.004193989 0.001195961 -0.006364625 0.009708781 0.003130621 -0.004853676 0.002382281 0.004951094 0.004842946 0.000286529 0.005986378 0.010994803 0.004945472 0.005119869 -0.005266288 0.010335667 -0.006070168 -0.002567892 -0.002208556 -0.002845442 0.005318181 -0.003322423 0.002596329 -0.005380935 0.002448051 -0.005358099 -0.003737144 0.006006229 -0.005715228 -0.000969559 -0.002685481 0.009791989 0.009325852 0.007702892 -0.001217500 0.014154143 -0.004338386 0.007363730 -0.010126967 -0.011629114 0.028808122 0.007933908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -539.182977249799 -539.183021915851 -0.000044666052 -539.183022071085 -0.000000155234 -539.183022171179 -0.000000100094 -539.183022220157 -0.000000048977 -539.183022221650 -0.000000001493 -539.183022221882 -0.000000000232 -539.183022221917 -0.000000000035 -539.183022221919 -0.000000000001 -539.183022222 9 5.364542565378e+02 -2.587421112167e+03 8.467030764046e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O 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 -18.775474 -18.748133 -9.955307 -9.950990 -9.943461 -9.914855 -9.913151 -9.904286 -9.902889 -9.899530 -9.895791 -9.889724 -0.947612 -0.913696 -0.777825 -0.713012 -0.690247 -0.667877 -0.621235 -0.607052 -0.556744 -0.531780 -0.516284 -0.459970 -0.450169 -0.443520 -0.428131 -0.408379 -0.397768 -0.388663 -0.373275 -0.368562 -0.360574 -0.359246 -0.346332 -0.335043 -0.306754 -0.301641 -0.294566 -0.281589 -0.270374 -0.224183 -0.217746 -0.210697 -0.209125 -0.034712 -0.033703 0.034177 0.079660 0.087072 0.091119 0.096966 0.101519 0.103934 0.120075 0.135115 0.138161 0.147988 0.157549 0.159487 0.168501 0.171868 0.172675 0.183147 0.185349 0.186914 0.205900 0.209982 0.219645 0.236084 0.248269 0.261172 0.268064 0.281806 0.292504 0.299223 0.307839 0.311105 0.320417 0.338729 0.344812 0.349565 0.364506 0.365912 0.377617 0.381249 0.393759 0.413088 0.416540 0.421598 0.425273 0.433102 0.450389 0.454081 0.484448 0.499507 0.515221 0.537897 0.607110 0.634746 0.644055 0.651527 0.653822 0.715283 0.723934 0.738101 0.777559 0.830663 0.847682 0.874075 0.879646 0.893698 0.917389 0.927864 0.942097 0.965560 0.974047 0.992161 1.027885 1.036426 1.050208 1.070658 1.085394 1.103002 1.111285 1.125562 1.154825 1.174005 1.197326 1.243129 1.261965 1.322256 1.346852 1.465128 1.637968 1.747151 22.317841 22.480382 22.536848 22.552923 22.572508 22.616236 22.631968 22.672590 22.703386 22.789735 41.485010 41.522629 29.118115 29.119220 15.958361 15.958640 15.959255 15.955055 15.956437 15.955869 15.955144 15.955235 15.953757 15.956097 2.430755 2.586025 1.495747 1.561793 1.561214 1.695039 1.469654 1.634818 1.572688 1.481192 1.481199 1.250969 1.162813 1.358049 1.398521 1.298000 1.370919 1.232715 1.264242 0.992785 1.299328 1.375247 1.366676 1.214797 1.120984 1.476288 1.436730 2.007768 2.082394 1.837511 1.231476 2.215436 1.462172 1.397790 1.396831 1.859988 1.340210 1.505849 1.482986 1.705704 1.167564 1.205883 1.245018 1.424618 1.217928 1.222431 1.164225 1.285190 1.396716 1.354306 1.192311 1.303522 1.173392 1.145086 1.542734 1.367616 1.303953 1.168420 1.389791 1.273925 1.248181 1.574321 1.391119 1.292473 1.569232 1.611122 1.332010 2.177668 1.618990 1.633161 1.556842 2.074539 1.946248 1.957228 1.709217 1.804202 1.691374 1.865121 2.373189 2.297466 2.128601 1.790208 1.843996 1.614303 1.628356 2.260747 2.237719 3.133019 2.632103 2.504555 2.021581 2.260473 2.557318 2.712682 2.242821 2.966836 2.918731 2.892432 2.865175 3.102662 2.872324 2.993371 2.703438 2.879195 2.894230 2.843950 2.768058 2.715031 2.817350 2.738635 2.708634 2.615221 2.915806 2.700176 2.666841 2.893681 2.806465 2.626697 2.652912 2.718852 2.860955 2.912710 4.738589 5.116873 57.408979 57.407162 57.411152 57.406941 57.388203 57.393319 57.393865 57.386506 57.397113 57.382208 105.852966 105.846759 5.364542565378D+02 PT2884.400S Thu May 4 22:13:24 2017 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.229472 -0.429297 0.508694 -0.438142 -0.563911 0.464886 -0.424883 -0.202706 -0.418016 -0.220805 -0.818589 -0.337908 0.185004 0.191160 0.245490 0.237528 0.172780 0.195945 0.238411 0.227632 0.229037 0.234183 0.223512 0.180751 0.203798 0.344918 0.00000 -9.91485 -9.91315 -9.90429 -9.90289 -9.89953 -9.89579 -9.88972 -0.94761 -0.91370 -0.77782 -0.71301 -0.69025 -0.66788 -0.62123 -0.60705 -0.55674 -0.53178 -0.51628 -0.45997 -0.45017 -0.44352 -0.42813 -0.40838 -0.39777 -0.38866 -0.37327 -0.36856 -0.36057 -0.35925 -0.34633 -0.33504 -0.30675 -0.30164 -0.29457 -0.28159 -0.27037 -0.22418 -0.21775 -0.21070 -0.20913 -0.03471 -0.03370 0.03418 0.07966 0.08707 0.09112 0.09697 0.10152 0.10393 0.12008 0.13511 0.13816 0.14799 0.15755 0.15949 0.16850 0.17187 0.17267 0.18315 0.18535 0.18691 0.20590 0.20998 0.21964 0.23608 0.24827 0.26117 0.26806 0.28181 0.29250 0.29922 0.30784 0.31111 0.32042 0.33873 0.34481 0.34957 0.36451 0.36591 0.37762 0.38125 0.39376 0.41309 0.41654 0.42160 0.42527 0.43310 0.45039 0.45408 0.48445 0.49951 0.51522 0.53790 0.60711 0.63475 0.64405 0.65153 0.65382 0.71528 0.72393 0.73810 0.77756 0.83066 0.84768 0.87407 0.87965 0.89370 0.91739 0.92786 0.94210 0.96556 0.97405 0.99216 1.02788 1.03643 1.05021 1.07066 1.08539 1.10300 1.11129 1.12556 1.15483 1.17401 1.19733 1.24313 1.26196 1.32226 1.34685 1.46513 1.63797 1.74715 22.31784 22.48038 22.53685 22.55292 22.57251 22.61624 22.63197 22.67259 22.70339 22.78974 41.48501 41.52263 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 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-0.00542 0.00519 0.00448 -0.00596 -0.05151 -0.00182 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13237 0.85941 0.94001 0.92147 0.96074 1.09736 1.35561 0.19380 0.36693 0.48490 1.13236 0.85950 0.94743 0.90613 1.06224 1.26952 1.10295 0.29142 0.49610 0.37935 1.17439 0.81399 0.75722 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0.16537 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.312591 -0.447004 0.413548 -0.365262 -0.539169 0.457115 -0.415900 -0.245663 -0.414787 -0.212230 -0.811667 -0.320493 0.205690 0.208956 0.268940 0.228847 0.192459 0.205679 0.231622 0.224100 0.227546 0.235688 0.221606 0.208693 0.200802 0.353477 0.00000 -3.17193273e-01 8.43554272e-01 -5.56773677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8062 2.1441 -1.4152 2.6926 -70.7554 -69.6923 -75.8332 10.3913 -7.7913 6.5246 1.3382 2.4013 -3.7396 10.3913 -7.7913 6.5246 -47.8347 17.1865 -36.2735 -21.6982 36.6708 -44.5249 -11.5708 6.9052 -10.6805 7.9834 -2946.7818 -748.3298 -303.7816 226.1265 -298.7669 118.0957 -55.6798 -160.1306 -71.1232 -686.4777 -630.7718 -169.7972 64.2933 -84.1624 52.4087 0 -539.1830222 3.969E-9 1.355E-5 0.9949428,1.7853261,-2.7802689,7.7257127,-5.7926478,4.8508703 C01 [X(C10H14O2)] -0.3171933 0.8435543 -0.5567737 @ -0.000009305 0.000021158 0.000000590 -0.000013199 -0.000016788 0.000004294 -0.000008161 0.000014948 -0.000008063 0.000014801 -0.000018486 0.000011935 -0.000030830 -0.000015205 0.000016308 0.000039039 -0.000015399 -0.000007150 0.000026874 0.000004544 -0.000000134 0.000023792 -0.000027471 0.000001843 -0.000015901 0.000045061 0.000001521 -0.000023348 -0.000025969 -0.000008927 -0.000013304 0.000001610 0.000002199 -0.000012336 0.000041909 -0.000012133 -0.000003465 0.000000363 0.000003409 -0.000003217 0.000001567 0.000001052 0.000005937 0.000000403 -0.000001037 -0.000003175 -0.000000643 -0.000001340 0.000004643 -0.000004316 -0.000003254 -0.000006972 0.000000649 0.000000397 0.000002324 -0.000007589 -0.000003443 0.000002117 0.000002592 0.000002520 -0.000004539 0.000005725 -0.000011655 0.000014315 -0.000003809 -0.000008884 0.000000196 -0.000001307 0.000008424 0.000002055 0.000000828 0.000004651 -0.000002378 -0.000003052 0.000001525 0.000014036 -0.000001323 0.000005353 152.1058 AuxInfo=1/0/N:11,10,9,7,12,8,5,4,6,3,2,1/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:26OOC3CC3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s3;s1;s6;s7s9;s6;s2s8;s4;s4;s5;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000036684 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,10,9,7,12,8,5,4,6,3,2,1/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:26OOC3CC3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s3;s1;s6;s7s9;s6;s2s8;s4;s4;s5;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8890.inp" -scrdir="/scratch/" chk=000036684-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 000036684 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000125 0.000034 0.094762 0.033830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.505484e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 665.0807758648 148 344 148 45 45 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 26 26 26 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 0 152.1058 AuxInfo=1/0/N:11,10,9,7,12,8,5,4,6,3,2,1/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:26OOC3CC3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s3;s1;s6;s7s9;s6;s2s8;s4;s4;s5;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824900 0.000000 2.440454 4.997259 0.000000 1.465831 4.128662 1.518549 0.000000 2.792972 5.056205 1.413669 2.554414 0.000000 4.199557 6.276941 2.468186 3.863428 1.418828 0.000000 3.737131 6.191397 1.417373 2.535656 2.444428 2.845568 0.000000 1.472123 2.466017 3.775905 2.448280 4.240808 5.654892 4.957406 0.000000 5.052541 7.257984 2.830609 4.348597 2.438817 1.417662 2.449388 6.490711 0.000000 4.869719 7.221514 2.448935 3.834177 2.816018 2.459243 1.411196 6.201599 1.413803 0.000000 5.112926 6.806936 3.858187 5.104943 2.551902 1.519524 4.364770 6.516437 2.555333 3.855249 0.000000 2.388633 1.464558 4.820086 3.734104 4.932047 6.271096 6.105019 1.529183 7.295913 7.225940 6.847674 0.000000 2.110469 4.797626 2.172490 1.114565 3.139743 4.390358 2.989645 2.664110 4.828075 4.264834 5.609682 4.087067 0.000000 2.121774 4.241178 2.172835 1.112509 3.395827 4.591758 2.714444 2.730039 4.855992 4.095907 5.912556 4.047159 1.795588 0.000000 2.408475 4.401492 2.163115 2.744349 1.095063 2.184946 3.429228 3.763640 3.436920 3.910951 2.764925 4.198577 3.286380 3.693515 0.000000 4.111737 6.500446 2.185009 2.739897 3.441387 3.943013 1.097489 5.108064 3.442845 2.177622 5.462111 6.391014 3.054390 2.533594 4.336269 0.000000 2.133902 3.437975 4.130645 2.779232 4.607528 6.012167 5.279271 1.112248 6.837229 6.530438 6.868448 2.195351 2.526163 3.205365 4.128487 5.392131 0.000000 2.124743 2.713549 4.094077 2.664248 4.823903 6.214059 5.060833 1.111362 6.876114 6.389643 7.214678 2.179713 2.941851 2.470380 4.532948 4.995760 1.812451 0.000000 6.118411 8.231552 3.927477 5.445370 3.434899 2.179094 3.441124 7.566553 1.096878 2.178288 2.761502 8.318249 5.900507 5.932140 4.348160 4.345355 7.910109 7.963886 0.000000 5.848396 8.172697 3.441772 4.709611 3.911963 3.449704 2.175611 7.122490 2.178150 1.095947 4.731796 8.207765 5.072614 4.808076 5.006892 2.504881 7.435426 7.208657 2.505667 0.000000 4.992437 6.640382 4.136621 5.171886 2.752570 2.181985 4.886395 6.287375 3.400410 4.590848 1.104666 6.515848 5.547856 6.107456 2.590798 5.966301 6.526427 7.115171 3.708383 5.532399 0.000000 5.302889 6.574201 4.305582 5.475915 3.020203 2.177265 4.856820 6.687779 3.143966 4.388759 1.107474 6.833582 6.141827 6.188045 3.091462 5.929976 7.187807 7.347564 3.297484 5.242343 1.779303 0.000000 6.129219 7.906536 4.634139 5.979757 3.449012 2.181873 4.887696 7.541794 2.692816 4.095416 1.104087 7.930764 6.410703 6.763340 3.796706 5.965838 7.841216 8.222470 2.463929 4.790031 1.787935 1.782231 0.000000 3.366847 2.063391 5.803511 4.590654 6.000668 7.355923 7.043527 2.175937 8.359008 8.224467 7.934917 1.102940 4.807594 4.781944 5.274596 7.228644 2.551798 2.522460 9.393507 9.179106 7.565126 7.923170 9.014958 0.000000 2.634554 2.132032 4.924962 4.046554 4.752773 6.019107 6.302973 2.167000 7.182222 7.302643 6.392905 1.110567 4.318673 4.611557 3.849803 6.741964 2.517194 3.094635 8.155979 8.341970 5.910312 6.406425 7.464068 1.801555 0.000000 2.341695 0.993229 4.226239 3.577541 4.222091 5.383806 5.398178 2.533347 6.340932 6.347238 5.939764 1.988877 4.400003 3.739018 3.641812 5.789962 3.577183 2.837519 7.294365 7.302230 5.870108 5.681353 7.031176 2.867559 2.447697 0.000000 C10H14O2 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 0 152.1058 AuxInfo=1/0/N:11,10,9,7,12,8,5,4,6,3,2,1/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:26OOC3CC3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s3;s1;s6;s7s9;s6;s2s8;s4;s4;s5;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6917710 0.4202993 0.3589445 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= 5050 NPrTT= 25494 LenC2= 4672 LenP2D= 15859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.14D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.974906085885 -539.034740538374 -0.059834452489 -539.168965898430 -0.134225360056 -539.179546599140 -0.010580700710 -539.182750676661 -0.003204077521 -539.183029157767 -0.000278481106 -539.183049190996 -0.000020033229 -539.183050912638 -0.000001721642 -539.183015993528 0.000034919110 -539.183016119686 -0.000000126158 -539.183016129681 -0.000000009995 -539.183016163727 -0.000000034045 -539.183016166480 -0.000000002753 -539.183016166562 -0.000000000082 -539.183016166574 -0.000000000012 -539.183016167 15 5.364542229707e+02 -2.587421054676e+03 8.467030396742e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 2.01D+02 7.63D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 5.18D+01 1.52D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 1.91D-01 4.13D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 4.02D-05 5.30D-04. 40 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 3.57D-09 5.40D-06. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 2.06D-13 5.74D-08. 2 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 2.15D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.022 3.717 121.686 10.825 -5.529 72.527 231.907 6.410 223.629 23.475 -15.145 116.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT904.200S Thu May 4 22:17:43 2017 -18.77546 -18.74813 -9.95531 -9.95098 -9.94346 -9.91487 -9.91316 -9.90429 -9.90290 -9.89954 -9.89580 -9.88973 -0.94761 -0.91370 -0.77783 -0.71301 -0.69025 -0.66788 -0.62124 -0.60705 -0.55674 -0.53178 -0.51629 -0.45997 -0.45017 -0.44352 -0.42813 -0.40838 -0.39777 -0.38866 -0.37327 -0.36856 -0.36057 -0.35924 -0.34633 -0.33505 -0.30676 -0.30164 -0.29457 -0.28159 -0.27037 -0.22418 -0.21774 -0.21069 -0.20912 -0.03471 -0.03370 0.03419 0.07966 0.08707 0.09112 0.09696 0.10151 0.10393 0.12007 0.13512 0.13816 0.14799 0.15754 0.15948 0.16850 0.17187 0.17268 0.18315 0.18534 0.18691 0.20590 0.20999 0.21965 0.23610 0.24825 0.26116 0.26805 0.28180 0.29251 0.29920 0.30785 0.31110 0.32043 0.33874 0.34484 0.34956 0.36451 0.36590 0.37761 0.38123 0.39379 0.41301 0.41655 0.42159 0.42527 0.43310 0.45038 0.45406 0.48443 0.49951 0.51519 0.53789 0.60710 0.63474 0.64405 0.65153 0.65381 0.71526 0.72394 0.73809 0.77757 0.83066 0.84768 0.87408 0.87967 0.89369 0.91739 0.92786 0.94210 0.96556 0.97404 0.99215 1.02788 1.03643 1.05021 1.07065 1.08539 1.10301 1.11124 1.12556 1.15482 1.17399 1.19733 1.24313 1.26195 1.32226 1.34685 1.46513 1.63797 1.74715 22.31783 22.48039 22.53684 22.55292 22.57251 22.61624 22.63196 22.67258 22.70338 22.78973 41.48501 41.52264 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.312607 -0.447017 0.413336 -0.365356 -0.538856 0.456947 -0.415807 -0.245555 -0.414736 -0.212179 -0.811642 -0.320452 0.205746 0.208998 0.268769 0.228846 0.192439 0.205644 0.231610 0.224091 0.227551 0.235697 0.221614 0.208681 0.200772 0.353467 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.312607 -0.093550 0.413336 0.049387 -0.270087 0.456947 -0.186961 0.152527 -0.183126 0.011912 -0.126779 0.089000 0.00000 4.31043161e-01 -6.23976077e-01 -7.39705134e-01 1.44021986e+02 3.71686285e+00 1.21686491e+02 1.08248668e+01 -5.52933916e+00 7.25273390e+01 -17.9575 -6.0847 -5.4880 -0.0010 -0.0003 -0.0001 4.6397 13.6639 40.6564 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 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 -8.1248 5.1382 40.6262 75.5567 84.2896 142.2199 195.8475 218.2514 228.0464 293.0411 332.9297 399.1230 432.6396 470.5990 507.6745 519.7573 537.6637 589.0498 701.0141 731.4614 777.8429 832.5344 870.5233 899.5271 911.2692 928.0845 975.9003 978.7669 988.2824 1003.6171 1015.0334 1023.5146 1048.6228 1066.8289 1093.5129 1102.5549 1161.5590 1181.3235 1188.3288 1197.2402 1209.5876 1259.3072 1297.8865 1326.3507 1332.9788 1377.1455 1384.4088 1393.0644 1396.9577 1433.9352 1456.1051 1461.7564 1470.7438 1472.9177 1478.1043 1485.7237 1601.4466 1621.4076 2907.9608 2935.7909 2956.4960 2965.2539 2975.3343 2999.1625 3056.3995 3080.5278 3084.4939 3112.4455 3123.3169 3147.4654 3151.9348 3534.2143 1.0858 2.9368 4.5043 3.4277 3.6770 3.6790 2.9408 3.0021 2.5942 4.1679 2.7322 2.8072 2.7920 1.1655 3.0488 4.7825 2.8547 5.0726 2.3326 4.9138 1.3416 2.2458 2.7243 1.3321 1.4134 2.1650 2.4753 1.3495 5.3293 1.7546 1.8749 2.9326 1.5749 4.4195 1.7225 1.7474 1.6689 1.0837 1.1703 1.1332 1.1748 2.4668 1.3761 1.1908 1.3426 2.7675 1.4149 1.6640 1.3659 2.3023 1.0938 1.0877 1.3305 1.1649 1.0932 1.6879 5.9015 6.2664 1.0575 1.0552 1.1015 1.0721 1.0382 1.1023 1.0954 1.0961 1.0997 1.0864 1.0913 1.0932 1.0973 1.0653 0.0000 0.0000 0.0044 0.0115 0.0154 0.0438 0.0665 0.0843 0.0795 0.2109 0.1784 0.2635 0.3079 0.1521 0.4630 0.7612 0.4862 1.0370 0.6754 1.5490 0.4783 0.9171 1.2164 0.6351 0.6915 1.0987 1.3890 0.7617 3.0668 1.0413 1.1381 1.8101 1.0203 2.9636 1.2136 1.2515 1.3267 0.8910 0.9737 0.9570 1.0128 2.3048 1.3658 1.2343 1.4056 3.0924 1.5977 1.9026 1.5705 2.7891 1.3664 1.3693 1.6957 1.4890 1.4072 2.1952 8.9173 9.7063 5.2687 5.3584 5.6729 5.5542 5.4151 5.8416 6.0292 6.1286 6.1645 6.2008 6.2725 6.3806 6.4228 7.8395 0.8220 2.7040 1.0818 0.7437 2.2300 17.7603 2.5049 0.8237 2.2966 0.5300 1.0766 2.7008 7.2387 154.2818 2.2927 0.8793 3.6549 1.9785 18.2099 0.7784 58.3811 11.4792 18.8970 0.3642 8.7106 1.7621 16.7510 0.1975 0.2609 5.4672 6.1375 110.7694 20.5522 133.8742 5.0003 2.6889 17.6430 1.0827 8.7436 5.0039 21.0382 1.0689 12.4074 18.9029 21.3888 4.6422 24.3406 3.7331 14.0775 5.6737 14.1071 4.0291 13.4492 12.0506 12.0725 15.1149 6.0405 23.3805 38.1765 83.1386 42.4887 32.6459 32.0758 89.1691 23.0886 42.2067 19.1283 2.3015 26.7444 21.6977 14.1734 10.7250 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 0.00 -0.02 -0.01 0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.01 -0.01 0.01 0.04 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 -0.01 -0.04 0.01 0.00 -0.05 -0.02 0.01 0.05 0.01 0.04 -0.03 -0.01 -0.01 -0.05 0.00 0.00 0.01 -0.02 0.01 0.06 -0.39 0.14 0.34 0.55 -0.11 0.20 -0.07 -0.05 -0.56 0.00 0.01 -0.01 0.00 0.02 0.03 -0.01 -0.04 0.02 0.00 -0.03 0.00 0.02 0.18 -0.12 0.01 -0.02 0.03 0.00 -0.04 0.10 -0.03 0.00 0.10 -0.03 0.01 0.05 0.05 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