Gaussian 09 GINC-KIMIK2020 CBGUSER 000169595 EM64L-G09RevD.01 7-Sep-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:5,6,4,7,10,12,11,3,9,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s7;s8;s9;s1s9;s1s10;s3;s4;s5;s5;s5;s6;s6;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22489.inp" -scrdir="/scratch/" chk=000169595.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 000169595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 11 12 8 4 5 6 13 7 14 15 16 17 18 19 20 8 21 9 10 11 12 22 23 24 1.3588 1.3589 1.2267 1.509 1.5284 1.5283 1.0976 1.3408 1.0877 1.096 1.0954 1.0958 1.0958 1.0954 1.0959 1.4896 1.0816 1.4639 1.3958 1.3574 1.3755 1.0796 1.0806 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 6 3 3 7 3 3 3 15 15 16 3 3 3 18 18 19 4 4 8 2 2 7 8 8 10 9 9 12 1 1 9 1 1 10 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 5 6 13 6 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 21 21 7 9 9 10 11 11 12 22 22 9 23 23 10 24 24 106.6259 110.2033 110.2136 109.9463 110.6248 107.8916 107.9016 123.2308 116.3628 120.4054 111.5998 110.6742 110.9673 107.848 107.8895 107.7051 110.9659 110.6693 111.5937 107.7066 107.8931 107.8559 119.9185 119.1833 120.8979 122.1457 122.6046 115.2067 127.6547 124.1027 108.2426 105.1007 130.6255 124.2737 109.4666 115.5489 134.9845 110.5642 115.6313 133.8045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 5 5 6 6 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 14 14 4 4 21 21 2 2 7 7 8 8 11 11 8 8 10 10 9 9 22 22 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 23 10 24 7 14 7 14 7 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 21 8 21 2 9 2 9 10 11 10 11 12 22 12 22 1 23 1 23 1 24 1 24 0.0001 -179.9942 0.0004 179.9972 -118.7948 60.8386 118.8295 -61.5371 0.008 179.6414 -61.2904 178.5948 59.0763 60.8427 -59.2721 -178.7906 178.6582 58.5435 -60.9751 -59.0935 -178.6098 61.2727 178.7794 59.2631 -60.8544 60.9701 -58.5463 -178.6637 179.4005 -0.4301 -0.2186 179.9507 -1.1651 -178.8375 178.6627 0.9902 -177.6631 2.2921 -0.0025 179.9527 179.9617 -0.005 0.0008 -179.9659 -179.9632 0.0295 -0.0006 179.9922 -0.0008 -179.9967 179.9687 -0.0273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4252 LenP2D= 14626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.52D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00392 0.00647 0.00904 0.01230 0.01539 0.01905 0.01945 0.02249 0.02281 0.02373 0.02426 0.02556 0.02849 0.04184 0.04646 0.04803 0.05519 0.05525 0.05621 0.05632 0.05720 0.12894 0.15149 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16013 0.16031 0.16085 0.16515 0.17777 0.21188 0.22004 0.22814 0.24070 0.24675 0.24943 0.28353 0.29577 0.29709 0.31396 0.33580 0.33924 0.34095 0.34134 0.34152 0.34164 0.34177 0.34194 0.35036 0.35686 0.35937 0.35966 0.36103 0.37022 0.42338 0.43759 0.45934 0.50694 0.56028 0.58230 0.83803 RFO step: Lambda=-1.10115195D-06. 1 2 3 0.00130350 0.00000116 0.00000000 0.00000381 0.00000366 0.00000366 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.63651 2.67189 2.41166 2.85444 2.93710 2.93710 2.09489 2.57727 2.08368 2.09056 2.08940 2.08697 2.08697 2.08939 2.09056 2.81534 2.07331 2.80873 2.75779 2.63074 2.60523 2.05570 2.05105 2.05180 1.86022 1.92163 1.92141 1.90308 1.92933 1.89389 1.89386 2.19865 2.04056 2.04397 1.93229 1.92556 1.94316 1.88399 1.88529 1.89179 1.94315 1.92545 1.93235 1.89181 1.88527 1.88405 2.12185 2.09653 2.06480 2.13024 2.09800 2.05494 2.26921 2.16184 1.85213 1.86979 2.22226 2.19114 1.92627 2.04007 2.31685 1.91637 2.01663 2.35019 0.00053 3.14155 -0.00019 3.14113 -2.07724 1.06476 2.07453 -1.06666 -0.00127 3.14072 -1.05192 -3.13632 1.04563 1.07481 -1.00959 -3.11083 -3.13349 1.06529 -1.03594 -1.04545 3.13655 1.05210 3.11088 1.00970 -1.07475 1.03598 -1.06520 3.13353 -3.14079 0.00029 0.00040 3.14148 0.00119 -3.14031 -3.13990 0.00179 -3.13553 0.00531 0.00597 -3.13638 3.14146 0.00028 0.00052 -3.14066 3.14154 0.00065 -0.00065 -3.14154 -0.00021 -3.14146 3.14099 -0.00026 -0.00043 0.00033 -0.00026 0.00001 0.00001 0.00003 0.00000 0.00010 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00001 0.00000 0.00015 0.00000 -0.00004 -0.00010 0.00004 0.00013 0.00001 0.00001 -0.00001 0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00007 0.00004 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00008 0.00010 -0.00008 0.00006 0.00001 -0.00015 0.00011 0.00004 -0.00001 -0.00001 0.00002 0.00007 -0.00001 -0.00006 -0.00016 -0.00008 0.00024 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00043 -0.00017 -0.00034 -0.00003 -0.00015 -0.00012 -0.00016 -0.00010 -0.00017 -0.00013 -0.00013 -0.00010 -0.00011 -0.00013 -0.00014 0.00018 -0.00025 -0.00014 -0.00042 -0.00042 0.00005 -0.00015 -0.00006 -0.00006 0.00009 0.00007 0.00006 0.00011 0.00002 -0.00014 -0.00013 -0.00014 -0.00010 0.00024 0.00013 0.00007 0.00000 -0.00001 -0.00005 -0.00014 0.00000 0.00008 0.00013 -0.00015 -0.00006 -0.00002 -0.00007 -0.00028 0.00034 -0.00025 0.00013 0.00019 -0.00013 0.00009 0.00005 0.00003 0.00008 -0.00010 0.00005 -0.00011 0.00006 -0.00021 -0.00021 0.00042 0.00010 0.00001 0.00002 0.00000 0.00006 -0.00002 -0.00005 -0.00013 0.00001 -0.00007 0.00019 0.00008 0.00021 0.00033 0.00022 0.00035 0.00010 -0.00001 0.00012 -0.00018 -0.00006 -0.00017 -0.00033 -0.00020 -0.00031 -0.00009 0.00003 -0.00008 -0.00020 -0.00012 -0.00012 -0.00004 0.00025 -0.00024 0.00018 -0.00032 -0.00044 -0.00054 0.00004 -0.00005 0.00010 -0.00004 0.00018 0.00004 -0.00009 0.00001 -0.00017 -0.00007 -0.00013 -0.00010 0.00001 0.00004 -0.00070 0.00091 -0.00009 0.00002 0.00011 0.00016 0.00011 0.00022 0.00004 0.00008 0.00011 0.00015 0.00015 0.00011 0.00009 0.00030 0.00020 -0.00011 0.00000 0.00025 0.00026 0.00014 0.00007 0.00000 0.00019 -0.00004 0.00001 0.00006 0.00006 -0.00004 -0.00005 -0.00007 -0.00017 0.00024 0.00023 -0.00003 0.00000 0.00002 -0.00011 -0.00012 0.00000 0.00002 0.00020 -0.00013 -0.00010 0.00000 -0.00008 -0.00033 0.00041 -0.00012 0.00022 -0.00010 -0.00054 0.00049 0.00005 0.00008 -0.00024 0.00016 0.00008 0.00023 -0.00031 -0.00040 -0.00075 0.00114 -0.00089 0.00003 -0.00018 0.00026 0.00011 0.00006 0.00005 0.00001 0.00008 0.00003 0.00043 0.00027 0.00044 0.00046 0.00030 0.00047 0.00040 0.00025 0.00042 -0.00046 -0.00031 -0.00045 -0.00046 -0.00031 -0.00045 -0.00041 -0.00027 -0.00041 -0.00009 -0.00005 -0.00004 0.00000 -0.00043 -0.00014 -0.00048 -0.00018 -0.00192 -0.00081 -0.00221 -0.00110 -0.00066 0.00014 -0.00162 -0.00082 0.00067 -0.00046 0.00155 0.00042 0.00111 0.00056 0.00033 -0.00022 -0.00113 0.00074 -0.00042 0.00000 -0.00003 0.00004 -0.00004 0.00012 -0.00013 -0.00005 -0.00003 0.00005 0.00005 -0.00002 -0.00005 0.00048 -0.00005 -0.00024 -0.00042 -0.00017 0.00030 -0.00001 0.00001 -0.00006 0.00028 0.00004 0.00007 0.00017 0.00008 -0.00017 -0.00019 -0.00021 -0.00027 0.00047 0.00037 0.00004 0.00000 0.00000 -0.00017 -0.00026 0.00000 0.00010 0.00033 -0.00027 -0.00016 -0.00002 -0.00015 -0.00061 0.00076 -0.00039 0.00033 0.00006 -0.00068 0.00058 0.00010 0.00011 -0.00016 0.00005 0.00013 0.00012 -0.00025 -0.00061 -0.00096 0.00157 -0.00080 0.00005 -0.00015 0.00026 0.00017 0.00005 0.00000 -0.00012 0.00009 -0.00004 0.00062 0.00036 0.00066 0.00078 0.00052 0.00082 0.00050 0.00023 0.00054 -0.00064 -0.00037 -0.00062 -0.00079 -0.00051 -0.00076 -0.00051 -0.00023 -0.00048 -0.00029 -0.00017 -0.00016 -0.00004 -0.00018 -0.00038 -0.00030 -0.00050 -0.00236 -0.00135 -0.00216 -0.00116 -0.00056 0.00009 -0.00143 -0.00078 0.00057 -0.00045 0.00138 0.00035 0.00098 0.00046 0.00034 -0.00018 2.63538 2.67263 2.41124 2.85444 2.93706 2.93714 2.09485 2.57739 2.08355 2.09051 2.08937 2.08702 2.08701 2.08937 2.09051 2.81582 2.07326 2.80849 2.75737 2.63057 2.60554 2.05568 2.05106 2.05174 1.86050 1.92167 1.92148 1.90325 1.92941 1.89372 1.89368 2.19845 2.04030 2.04444 1.93266 1.92560 1.94316 1.88399 1.88513 1.89153 1.94315 1.92556 1.93268 1.89154 1.88511 1.88402 2.12170 2.09592 2.06556 2.12985 2.09833 2.05501 2.26854 2.16242 1.85222 1.86989 2.22210 2.19119 1.92640 2.04019 2.31660 1.91576 2.01567 2.35175 -0.00026 3.14159 -0.00034 3.14139 -2.07706 1.06481 2.07453 -1.06679 -0.00119 3.14069 -1.05130 -3.13597 1.04629 1.07560 -1.00907 -3.11000 -3.13299 1.06552 -1.03541 -1.04609 3.13619 1.05149 3.11009 1.00918 -1.07552 1.03547 -1.06544 3.13305 -3.14108 0.00013 0.00023 3.14144 0.00101 -3.14069 -3.14020 0.00129 -3.13789 0.00395 0.00381 -3.13753 3.14090 0.00037 -0.00091 -3.14144 -3.14107 0.00020 0.00072 -3.14119 0.00077 -3.14099 3.14132 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000432 0.000073 0.007960 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.170437e-06 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 11 12 8 4 5 6 13 7 14 15 16 17 18 19 20 8 21 9 10 11 12 22 23 24 1.3952 1.4139 1.2762 1.5105 1.5542 1.5542 1.1086 1.3638 1.1026 1.1063 1.1057 1.1044 1.1044 1.1057 1.1063 1.4898 1.0971 1.4863 1.4594 1.3921 1.3786 1.0878 1.0854 1.0858 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 4 4 4 5 5 6 3 3 7 3 3 3 15 15 16 3 3 3 18 18 19 4 4 8 2 2 7 8 8 10 9 9 12 1 1 9 1 1 10 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 5 6 13 6 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 21 21 7 9 9 10 11 11 12 22 22 9 23 23 10 24 24 106.583 110.1014 110.0888 109.0385 110.5424 108.5121 108.5104 125.9736 116.9156 117.1108 110.7122 110.3265 111.3349 107.9445 108.0193 108.3918 111.3346 110.3204 110.7156 108.393 108.018 107.948 121.5732 120.1222 118.3046 122.0536 120.2068 117.7396 130.0164 123.8645 106.1191 107.131 127.3262 125.5428 110.367 116.8874 132.7456 109.7999 115.5443 134.6558 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002 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 12 12 11 11 5 5 6 6 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 14 14 4 4 21 21 2 2 7 7 8 8 11 11 8 8 10 10 9 9 22 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 11 11 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 23 10 24 7 14 7 14 7 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 21 8 21 2 9 2 9 10 11 10 11 12 22 12 22 1 23 1 23 1 24 1 0.0305 179.9973 -0.0106 179.9737 -119.0169 61.0062 118.8616 -61.1153 -0.0729 179.9502 -60.2703 -179.6981 59.9103 61.5822 -57.8455 -178.2372 -179.5358 61.0365 -59.3552 -59.8999 179.7113 60.2811 178.2401 57.8513 -61.5789 59.3571 -61.0316 179.5381 -179.9541 0.0168 0.0227 179.9936 0.0684 -179.9263 -179.903 0.1023 -179.6528 0.304 0.3421 -179.7012 179.9926 0.0159 0.03 -179.9467 -180.003 0.0374 -0.0375 -179.9971 -0.012 -179.9921 179.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 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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 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 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 1.13231 0.85935 0.96091 0.84933 1.23118 1.03420 1.19458 0.31996 0.12810 0.44145 1.13245 0.85923 0.97241 0.84219 1.34207 1.08069 0.97852 0.45394 0.19903 0.34919 1.17428 0.81412 0.72848 0.55576 0.87437 0.90607 0.86347 0.06549 0.14422 0.03728 1.17450 0.81390 0.76429 0.50594 0.93998 0.95080 0.67789 -0.00757 0.11504 0.18162 1.17423 0.81432 0.72779 0.67941 0.90663 0.92586 0.88731 0.20078 0.21770 0.15935 1.17423 0.81431 0.72780 0.67924 0.90529 0.92576 0.88877 0.19844 0.21758 0.16199 1.17436 0.81393 0.75677 0.50342 0.92500 0.92882 0.78656 0.01827 0.13107 0.28014 1.17451 0.81374 0.79108 0.31104 0.94325 0.87946 0.69705 0.08035 0.08013 0.16237 1.17422 0.81386 0.75886 0.37442 0.93697 0.91419 0.83317 -0.09919 -0.24722 0.25391 1.17426 0.81407 0.74897 0.52578 0.92475 0.93823 0.81069 0.06904 0.11885 0.25083 1.17436 0.81402 0.77023 0.51700 0.82312 0.92170 0.83685 0.08514 0.14579 0.19750 1.17437 0.81410 0.76997 0.47049 0.93475 0.78745 0.85681 0.10538 0.06813 0.23474 0.52192 0.26656 0.51608 0.20052 0.51380 0.27084 0.51453 0.26569 0.51435 0.25595 0.51438 0.25599 0.51452 0.26570 0.51382 0.27076 0.52314 0.25106 0.51457 0.22583 0.51080 0.19640 0.51460 0.21845 -1.1754 3.3413 -0.0385 3.5422 -63.6348 -70.8716 -73.7000 1.3877 -0.0388 0.1036 5.7673 -1.4694 -4.2979 1.3877 -0.0388 0.1036 15.6388 12.3925 -0.0570 27.0490 4.5051 0.1573 12.0801 -4.9372 -0.2332 0.1715 -3520.3438 -453.0700 -244.1635 38.2565 -0.1797 23.4654 0.4248 0.3542 -0.0900 -574.1441 -655.3317 -120.7709 0.4080 0.1403 -3.1896 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:5,6,4,7,10,12,11,3,9,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s7;s8;s9;s1s9;s1s10;s3;s4;s5;s5;s5;s6;s6;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.269495 0.000000 7.370834 4.391629 0.000000 6.099188 2.882312 1.510505 0.000000 8.290312 5.118593 1.554245 2.512177 0.000000 8.287881 5.116802 1.554245 2.511983 2.554738 0.000000 4.817923 2.422044 2.561620 1.363833 3.606944 3.605696 0.000000 3.712739 1.276194 3.923855 2.491446 4.824154 4.822664 1.489816 0.000000 2.288338 2.397183 5.108912 3.810893 6.049718 6.048527 2.547556 1.486318 0.000000 2.284800 3.786292 5.511197 4.488437 6.506673 6.508534 3.124612 2.669892 1.459358 0.000000 1.395181 2.904627 6.402734 5.021279 7.283967 7.280539 3.854653 2.540303 1.392127 2.279439 0.000000 1.413905 4.652515 6.883113 5.808385 7.853176 7.853591 4.449720 3.740290 2.283767 1.378630 2.252035 0.000000 7.255011 4.897489 1.108570 2.145462 2.176861 2.176838 2.673840 4.159093 5.092793 5.193650 6.461355 6.568006 0.000000 6.372747 2.524357 2.237262 1.102638 2.859515 2.860105 2.108664 2.661970 4.133656 5.088049 5.144976 6.317100 3.122236 0.000000 8.618968 5.029355 2.203579 2.775164 1.106278 2.821367 4.020043 5.015092 6.369460 7.038015 7.493246 8.351245 3.103176 2.675200 0.000000 9.241396 6.190359 2.198193 3.473838 1.105661 2.784926 4.533575 5.839420 7.013648 7.345700 8.290108 8.706535 2.523864 3.876021 1.788867 0.000000 7.941877 5.077267 2.210046 2.780948 1.104379 3.525126 3.571215 4.701668 5.796504 6.181795 7.004471 7.481112 2.527412 3.202517 1.788678 1.792392 0.000000 7.937496 5.074123 2.210038 2.780618 3.525120 1.104375 3.569025 4.699009 5.794344 6.185141 6.998319 7.481845 2.527390 3.203381 3.842651 3.798815 4.386692 0.000000 9.239135 6.188849 2.198112 3.473646 2.784877 1.105658 4.532504 5.838131 7.012546 7.347250 8.287030 8.706812 2.523712 3.876449 3.153284 2.557285 3.798738 1.792398 0.000000 8.616638 5.027563 2.203622 2.775062 2.821391 1.106277 4.018964 5.013698 6.368375 7.039864 7.489893 8.351725 3.103188 2.675939 2.636800 3.153271 3.842703 1.788658 1.788903 0.000000 4.800234 3.378528 2.815035 2.136733 3.913719 3.911913 1.097148 2.230102 2.724367 2.740626 4.116265 4.119095 2.467424 3.093254 4.569714 4.678802 3.787650 3.784435 4.677184 4.568183 0.000000 3.332876 4.332562 5.069838 4.309773 6.088104 6.093205 3.005591 3.086798 2.288734 1.087828 3.335880 2.197178 4.560908 5.104259 6.762793 6.813574 5.767939 5.777173 6.818022 6.767599 2.267549 0.000000 2.119951 2.875254 6.907846 5.444231 7.714597 7.709086 4.447048 2.989170 2.273143 3.355134 1.085370 3.261755 7.116576 5.349314 7.775222 8.766719 7.469822 7.460010 8.761818 7.769667 4.908289 4.394397 0.000000 2.121787 5.738078 7.743258 6.765094 8.715072 8.716318 5.401292 4.802701 3.362882 2.276764 3.250726 1.085768 7.321774 7.338750 9.281317 9.513273 8.307966 8.310198 9.514309 9.282597 4.935196 2.776417 4.185084 0.000000 2.4725058 0.3535744 0.3319557 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4237 LenP2D= 14483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.63D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.693151292807 -537.701595856861 -0.008444564054 -537.875022158656 -0.173426301795 -537.876593482651 -0.001571323995 -537.939272545485 -0.062679062834 -537.949557279142 -0.010284733657 -537.950025444428 -0.000468165286 -537.950105362434 -0.000079918006 -537.950116468017 -0.000011105584 -537.950219832819 -0.000103364802 -537.950219614026 0.000000218794 -537.950220029042 -0.000000415016 -537.950220058714 -0.000000029672 -537.950220072640 -0.000000013926 -537.950220073414 -0.000000000774 -537.950220073507 -0.000000000093 -537.950220073521 -0.000000000014 -537.950220073525 -0.000000000005 -537.950220074 18 5.362789188657e+02 -2.542573413963e+03 8.242842993918e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.62432552e-01 1.31455885e+00 -1.51456012e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.033337887 -0.010903000 0.000197662 -0.005670515 -0.064350103 -0.000159515 0.002709265 -0.003928421 -0.000114719 -0.022635172 0.009178575 0.000423820 -0.001852595 0.000370145 0.007469502 -0.002082280 0.000365246 -0.007438406 0.010977054 -0.007542051 -0.001456250 -0.002776504 0.057321671 0.002912331 -0.037927524 -0.026998288 -0.001819347 0.015456082 0.038666464 -0.000079811 0.015053855 -0.036257686 0.000042588 0.002360105 0.041038290 0.000210875 0.004596540 0.005958269 -0.000095643 0.001187011 -0.008945075 0.000028955 -0.001912500 -0.006374275 -0.000008205 -0.005949576 0.003702697 -0.000167428 0.002830430 0.000498402 0.005462305 0.002713313 0.000467748 -0.005552538 -0.005953557 0.003674031 0.000242337 -0.001936668 -0.006394821 0.000075463 0.003616867 0.008383426 -0.000187943 -0.004308526 0.001830567 -0.000028537 -0.003559529 -0.003873399 -0.000026600 0.001726539 0.004111588 0.000069103 0.064350103 0.015507105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -537.964818289891 -537.964855589187 -0.000037299297 -537.964844952756 0.000010636432 -537.964858749141 -0.000013796385 -537.964859185205 -0.000000436064 -537.964859251967 -0.000000066762 -537.964859265566 -0.000000013599 -537.964859266898 -0.000000001332 -537.964859266952 -0.000000000053 -537.964859266963 -0.000000000011 -537.964859266963 0.000000000000 -537.964859267 11 5.353253351105e+02 -2.515666367498e+03 8.114715056215e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 O O O O O O O O O O O O O O O O O O O O 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 -18.845443 -18.742047 -9.987983 -9.967141 -9.966298 -9.925747 -9.924427 -9.921414 -9.920018 -9.910005 -9.892859 -9.892846 -1.033039 -0.935295 -0.753826 -0.747765 -0.695866 -0.689834 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-0.89408 -0.22357 -0.79174 -0.00995 -0.24795 -0.01707 -0.06782 0.56302 -0.01455 0.00577 -0.64759 -0.65469 0.00351 0.03287 -0.00872 -2.41274 -0.80778 0.02005 0.02879 -1.67157 0.07875 0.00743 0.01575 -0.10107 0.23633 0.82320 0.58113 -0.00025 0.68585 -0.01700 -1.04898 0.76027 1.67569 0.42451 0.82687 1.40957 0.00794 -0.74110 -0.01632 -0.62115 -0.33263 0.63917 -0.51685 -0.61769 -0.06545 0.52462 -0.00061 0.09818 1.55227 0.72592 -0.65359 -0.37440 -0.01588 -0.61030 -0.08123 0.00007 -3.03915 -0.43132 1.52117 0.00204 1.15086 1.54761 -0.72443 1.36372 -1.36416 0.11896 -0.10476 -0.03178 0.00692 0.03108 0.02823 0.00003 0.02961 -0.00292 0.08617 -0.01002 -0.08682 0.01779 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 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 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 1.13242 0.85927 0.96322 0.87849 1.20013 1.01448 1.19909 0.32961 0.16602 0.45184 1.13254 0.85916 0.97543 0.86373 1.33909 1.04640 0.97765 0.46796 0.21882 0.36295 1.17433 0.81414 0.72628 0.58142 0.86379 0.90334 0.85316 0.06748 0.14394 0.04339 1.17454 0.81393 0.76551 0.50995 0.93025 0.94729 0.66985 -0.01567 0.10575 0.18298 1.17428 0.81434 0.72666 0.69162 0.89863 0.92020 0.87816 0.20026 0.21563 0.16196 1.17428 0.81434 0.72667 0.69159 0.89840 0.92004 0.87854 0.19990 0.21527 0.16264 1.17439 0.81398 0.75520 0.51593 0.91483 0.91901 0.78459 0.02126 0.13800 0.28295 1.17459 0.81378 0.78876 0.36210 0.92773 0.86249 0.68911 0.06626 0.05779 0.17657 1.17434 0.81397 0.75423 0.43977 0.91653 0.88649 0.82102 -0.10136 -0.21944 0.26195 1.17434 0.81412 0.75006 0.53868 0.91392 0.91987 0.80031 0.05875 0.13026 0.25770 1.17446 0.81407 0.77266 0.53093 0.79790 0.92434 0.81257 0.08115 0.13922 0.20483 1.17446 0.81413 0.77156 0.48051 0.93391 0.75670 0.85074 0.09913 0.05975 0.24204 0.51667 0.27325 0.50942 0.21877 0.50966 0.27611 0.51023 0.27238 0.51066 0.26086 0.51066 0.26082 0.51023 0.27238 0.50966 0.27609 0.51633 0.26316 0.51113 0.23497 0.50737 0.19803 0.51004 0.22390 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.194564 -0.243726 -0.171251 -0.084381 -0.681732 -0.681676 -0.320131 0.080814 0.252523 -0.358006 -0.252144 -0.182933 0.210073 0.271809 0.214227 0.217395 0.228481 0.228515 0.217388 0.214253 0.220515 0.253899 0.294596 0.266058 0.00000 -5.83735922e-01 1.38777447e+00 -2.38998734e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4837 3.5274 -0.0061 3.8267 -63.0424 -70.7783 -74.1808 2.0984 -0.0224 0.0294 6.2915 -1.4445 -4.8470 2.0984 -0.0224 0.0294 5.4981 10.6856 -0.2157 28.2339 8.6807 -0.0006 9.2147 -5.3394 -0.1597 0.0456 -3685.8726 -455.5032 -249.1423 54.5610 3.6248 19.8002 0.0564 3.7932 -0.0834 -600.0138 -689.3942 -123.3915 -0.2012 0.9237 -6.0845 0 -537.9648593 2.287E-9 1.418E-4 4.677548,-1.0739229,-3.603625,1.5601107,-0.0166442,0.0218859 C01 [X(C10H12O2)] -0.5837359 1.3877745 -0.00239 @ -0.000269871 -0.000596191 0.000017580 -0.000030632 0.000266157 -0.000034960 0.000030345 0.000008449 0.000019688 -0.000032703 -0.000087540 -0.000005226 0.000002435 -0.000024968 -0.000068882 -0.000004822 -0.000022328 0.000056971 0.000052848 0.000133210 -0.000002650 0.000149573 -0.000287265 0.000058108 0.000018707 -0.000049718 0.000058612 -0.000206018 -0.000220520 -0.000064332 0.000436883 0.000325181 -0.000049943 -0.000048903 0.000595858 0.000027395 -0.000015722 0.000005103 -0.000001094 -0.000044202 0.000029599 -0.000002197 -0.000003039 0.000002883 0.000031296 -0.000001930 0.000006568 0.000016272 -0.000001376 0.000007700 0.000030020 -0.000001741 0.000008090 -0.000030483 -0.000006395 0.000005082 -0.000020259 -0.000004347 0.000001989 -0.000028560 -0.000084150 0.000018471 -0.000000579 -0.000014207 -0.000000638 -0.000009973 -0.000025146 -0.000010506 0.000002265 0.000104412 -0.000114668 0.000000930 152.1058 AuxInfo=1/0/N:5,6,4,7,10,12,11,3,9,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s7;s8;s9;s1s9;s1s10;s3;s4;s5;s5;s5;s6;s6;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000169595 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:5,6,4,7,10,12,11,3,9,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s7;s8;s9;s1s9;s1s10;s3;s4;s5;s5;s5;s6;s6;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22936.inp" -scrdir="/scratch/" chk=000169595-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 000169595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000597 0.000142 0.019854 0.004737 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.909115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.9046602987 144 336 144 44 44 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 24 24 24 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 0 152.1058 AuxInfo=1/0/N:5,6,4,7,10,12,11,3,9,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s7;s8;s9;s1s9;s1s10;s3;s4;s5;s5;s5;s6;s6;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.269495 0.000000 7.370835 4.391630 0.000000 6.099188 2.882312 1.510505 0.000000 8.290312 5.118593 1.554245 2.512176 0.000000 8.287881 5.116801 1.554244 2.511983 2.554737 0.000000 4.817924 2.422045 2.561620 1.363833 3.606944 3.605695 0.000000 3.712739 1.276194 3.923856 2.491447 4.824154 4.822663 1.489816 0.000000 2.288338 2.397184 5.108912 3.810893 6.049718 6.048527 2.547557 1.486318 0.000000 2.284800 3.786292 5.511197 4.488437 6.506673 6.508533 3.124612 2.669891 1.459357 0.000000 1.395181 2.904626 6.402734 5.021280 7.283967 7.280539 3.854653 2.540303 1.392127 2.279438 0.000000 1.413905 4.652515 6.883114 5.808386 7.853176 7.853592 4.449720 3.740290 2.283767 1.378630 2.252036 0.000000 7.255012 4.897490 1.108569 2.145462 2.176860 2.176838 2.673840 4.159093 5.092793 5.193650 6.461355 6.568007 0.000000 6.372747 2.524357 2.237262 1.102638 2.859515 2.860105 2.108664 2.661970 4.133656 5.088049 5.144976 6.317100 3.122236 0.000000 8.618969 5.029355 2.203580 2.775164 1.106278 2.821367 4.020043 5.015092 6.369460 7.038014 7.493246 8.351246 3.103175 2.675200 0.000000 9.241397 6.190359 2.198193 3.473838 1.105661 2.784927 4.533575 5.839420 7.013649 7.345700 8.290108 8.706535 2.523864 3.876021 1.788867 0.000000 7.941878 5.077267 2.210046 2.780948 1.104379 3.525126 3.571214 4.701667 5.796504 6.181794 7.004470 7.481112 2.527411 3.202517 1.788678 1.792392 0.000000 7.937496 5.074124 2.210038 2.780618 3.525119 1.104374 3.569025 4.699009 5.794344 6.185140 6.998319 7.481845 2.527389 3.203381 3.842650 3.798815 4.386691 0.000000 9.239135 6.188850 2.198112 3.473646 2.784877 1.105658 4.532504 5.838131 7.012546 7.347250 8.287029 8.706812 2.523712 3.876449 3.153284 2.557286 3.798739 1.792397 0.000000 8.616638 5.027563 2.203622 2.775062 2.821392 1.106277 4.018964 5.013698 6.368375 7.039864 7.489893 8.351725 3.103188 2.675939 2.636801 3.153272 3.842703 1.788658 1.788903 0.000000 4.800234 3.378528 2.815036 2.136732 3.913719 3.911913 1.097148 2.230101 2.724366 2.740626 4.116265 4.119095 2.467425 3.093254 4.569714 4.678803 3.787650 3.784434 4.677184 4.568183 0.000000 3.332876 4.332562 5.069837 4.309772 6.088103 6.093204 3.005591 3.086797 2.288733 1.087829 3.335880 2.197179 4.560908 5.104259 6.762793 6.813574 5.767938 5.777172 6.818021 6.767599 2.267549 0.000000 2.119952 2.875253 6.907847 5.444231 7.714597 7.709086 4.447048 2.989170 2.273143 3.355133 1.085370 3.261755 7.116576 5.349314 7.775222 8.766719 7.469821 7.460011 8.761817 7.769667 4.908289 4.394397 0.000000 2.121787 5.738078 7.743259 6.765095 8.715072 8.716318 5.401293 4.802701 3.362882 2.276764 3.250727 1.085768 7.321774 7.338750 9.281317 9.513273 8.307966 8.310198 9.514309 9.282598 4.935196 2.776417 4.185084 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:5,6,4,7,10,12,11,3,9,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s7;s8;s9;s1s9;s1s10;s3;s4;s5;s5;s5;s6;s6;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.4725059 0.3535744 0.3319556 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= 4656 NPrTT= 23724 LenC2= 4237 LenP2D= 14483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.63D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.723443892644 -537.259562816234 0.463881076410 -537.720846370322 -0.461283554089 -537.941367664453 -0.220521294130 -537.949567945682 -0.008200281229 -537.963934503040 -0.014366557359 -537.964747735673 -0.000813232632 -537.964796014486 -0.000048278814 -537.964816527239 -0.000020512753 -537.964818904261 -0.000002377022 -537.964859594810 -0.000040690550 -537.964859572847 0.000000021963 -537.964859722065 -0.000000149218 -537.964859748234 -0.000000026169 -537.964859769091 -0.000000020857 -537.964859770454 -0.000000001362 -537.964859770567 -0.000000000113 -537.964859770568 -0.000000000002 -537.964859770576 -0.000000000007 -537.964859771 19 5.353253333443e+02 -2.515666344830e+03 8.114714914160e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033408. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 3.70D+02 1.22D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 1.06D+02 3.11D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 5.08D-01 1.34D-01. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 5.66D-04 3.94D-03. 43 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 8.95D-08 3.15D-05. 5 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 7.91D-12 3.53D-07. 2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 1.54D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 338 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.844 -3.612 107.321 0.061 -0.025 67.579 306.485 -5.201 218.904 0.234 -0.181 97.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT760.500S Thu Sep 7 17:16:14 2017 -18.84544 -18.74205 -9.98798 -9.96714 -9.96630 -9.92575 -9.92443 -9.92141 -9.92002 -9.91000 -9.89286 -9.89285 -1.03304 -0.93529 -0.75383 -0.74776 -0.69587 -0.68983 -0.62166 -0.60701 -0.56038 -0.53161 -0.51811 -0.49417 -0.46165 -0.42119 -0.41473 -0.40703 -0.40546 -0.38924 -0.37849 -0.37282 -0.36077 -0.34867 -0.34406 -0.33159 -0.32948 -0.30867 -0.30337 -0.29618 -0.25892 -0.23555 -0.22079 -0.19946 -0.10331 -0.04051 -0.01178 0.06568 0.07354 0.08178 0.09013 0.09840 0.10857 0.11115 0.11630 0.12676 0.13632 0.14471 0.15752 0.16794 0.17951 0.18578 0.18640 0.19408 0.21391 0.22548 0.23403 0.23947 0.24227 0.25331 0.26820 0.27025 0.27432 0.28372 0.28863 0.30326 0.30992 0.32030 0.32336 0.33517 0.34212 0.34639 0.36652 0.37032 0.37726 0.39015 0.39726 0.41624 0.42609 0.42698 0.43995 0.47791 0.49235 0.49919 0.51132 0.53166 0.54356 0.56443 0.60741 0.63224 0.63487 0.66990 0.70568 0.74177 0.77718 0.78445 0.81121 0.84342 0.85153 0.87443 0.91241 0.91595 0.94311 0.97502 0.98266 1.01335 1.02993 1.04980 1.07438 1.07617 1.10471 1.12441 1.13239 1.15194 1.19253 1.22068 1.28183 1.32610 1.40184 1.40792 1.65517 1.67625 22.31186 22.44983 22.46677 22.53593 22.57185 22.61359 22.63739 22.66093 22.71333 22.74407 41.45222 41.55666 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.194564 -0.243725 -0.171251 -0.084391 -0.681734 -0.681670 -0.320126 0.080811 0.252527 -0.358009 -0.252142 -0.182935 0.210073 0.271812 0.214227 0.217396 0.228482 0.228514 0.217388 0.214252 0.220513 0.253900 0.294595 0.266058 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 -0.194564 -0.243725 0.038822 0.187421 -0.021629 -0.021517 -0.099613 0.080811 0.252527 -0.104109 0.042453 0.083123 0.00000 -5.87471702e-01 -1.38619199e+00 4.43776726e-03 1.81843695e+02 -3.61245654e+00 1.07321334e+02 6.08873680e-02 -2.49448211e-02 6.75787838e+01 -14.8890 -6.7168 -3.7517 -0.0004 -0.0003 0.0006 31.2413 41.7780 78.1468 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 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 31.2145 41.7178 78.1417 95.4810 125.9781 187.0155 193.1015 222.2307 233.0884 256.0167 341.8443 384.8139 392.5469 449.7520 520.2980 588.3810 598.6573 721.8548 727.1409 753.0232 822.0780 846.0229 859.8506 860.4760 884.9669 920.9145 923.1533 948.3634 956.7425 973.9445 997.1277 1041.8624 1091.3038 1096.5841 1135.0334 1143.2056 1181.2421 1207.0392 1236.0146 1283.0640 1295.7083 1300.8321 1349.2341 1365.0467 1375.6205 1393.4958 1463.3087 1467.4879 1476.3923 1479.1481 1486.6103 1536.2529 1558.9027 1650.0887 2976.1622 2977.9605 2986.9960 3070.8332 3074.9048 3081.2147 3082.4723 3086.5965 3124.0616 3226.8465 3268.5467 3276.1350 3.2398 3.8179 4.2680 3.3845 3.4446 2.6615 1.0560 4.3280 1.3028 3.6484 4.1102 2.6952 2.4895 4.2105 3.6525 3.8116 3.4948 2.6884 1.2745 5.6015 1.5803 5.6786 2.5554 1.4285 2.0900 1.1968 2.5156 2.6388 1.4225 2.6539 1.1644 3.1528 2.0734 2.5594 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