Gaussian 09 GINC-KIMIK2077 CBGUSER 000292942 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:12,11,16,17,13,14,10,7,6,18,9,8,19,15,5,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s7;s9;s9;s1s2s8;s13;s14;s16s17;s3s4s18;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2744.inp" -scrdir="/scratch/" chk=000292942.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000292942 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 15 31 15 19 32 19 6 7 9 8 11 10 12 10 15 13 14 20 21 22 23 24 25 26 16 27 17 28 18 29 18 30 19 1.3841 0.9934 1.2163 1.379 0.9967 1.2095 1.4021 1.4323 1.4434 1.4046 1.4721 1.3813 1.4751 1.4386 1.4449 1.4045 1.4041 1.0748 1.0966 1.1066 1.1067 1.1015 1.1008 1.1009 1.3944 1.0916 1.3951 1.0915 1.4053 1.0957 1.4036 1.0954 1.4789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 15 19 6 6 7 5 5 8 5 5 10 6 6 10 5 5 13 7 7 8 6 6 6 21 21 22 7 7 7 24 24 25 9 9 16 9 9 17 1 1 2 13 13 18 14 14 18 16 16 17 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 32 7 9 9 8 11 11 10 12 12 10 15 15 13 14 14 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 16 27 27 17 28 28 2 8 8 18 29 29 18 30 30 17 19 19 4 18 18 111.5692 112.1089 109.2546 125.9463 124.7992 106.9345 124.1725 128.8931 107.3081 121.7266 130.9653 108.3661 125.0507 126.5832 119.299 119.3076 121.393 108.1368 127.862 124.0013 114.4828 110.6751 110.6635 107.8739 107.858 104.7821 111.0628 112.0403 112.0278 106.9754 106.9599 107.4838 119.083 120.3583 120.5588 119.1268 120.3353 120.5379 118.1602 112.0292 129.8106 119.9302 120.4624 119.6075 119.9023 120.4492 119.6485 120.5649 118.1159 121.3192 119.413 111.4533 129.1337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 31 31 32 32 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 5 10 10 10 6 6 15 15 6 6 10 10 5 5 14 14 5 5 13 13 9 9 27 27 9 9 28 28 13 13 29 29 14 14 30 30 16 16 17 17 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 15 15 19 19 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 2 8 4 18 8 11 8 11 10 12 10 12 13 14 13 14 10 15 10 15 21 22 23 21 22 23 8 20 8 20 24 25 26 24 25 26 7 20 7 20 1 2 1 2 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 19 17 19 16 19 16 19 3 4 3 4 -0.0299 179.9777 -0.0787 179.928 -0.0128 179.9833 179.9497 -0.0542 0.0077 -179.9686 -179.9553 0.0684 89.8685 -90.3672 -90.1746 89.5897 0.0129 -179.9912 -179.9829 0.0129 -0.0355 122.1257 -122.1668 179.9597 -57.8791 57.8285 0.0004 -179.9914 179.9737 -0.0181 179.9995 -60.4331 60.4603 0.0295 119.5968 -119.5097 -0.0084 179.9839 179.9959 -0.0119 179.9765 -0.0148 -0.0284 179.9803 179.7123 -0.2886 -0.047 179.9521 -179.7168 0.294 0.0424 -179.9468 0.0115 179.9973 -179.9876 -0.0019 -0.0023 -179.9881 179.9868 0.001 0.0279 -179.9703 -179.958 0.0438 -0.0325 179.9656 179.9534 -0.0485 179.9867 -0.0057 -0.0115 179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8553 LenP2D= 28131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.38D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01045 0.01096 0.01116 0.01135 0.01335 0.01359 0.01466 0.01490 0.01494 0.01608 0.01621 0.01714 0.01716 0.01781 0.01887 0.01902 0.01969 0.02016 0.02029 0.02060 0.02075 0.02094 0.02098 0.02113 0.02116 0.07189 0.07295 0.07536 0.07596 0.13657 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16040 0.16177 0.16540 0.21945 0.22419 0.23109 0.23825 0.24088 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25131 0.25509 0.27491 0.32933 0.32956 0.33530 0.33585 0.33597 0.34072 0.34167 0.34212 0.34608 0.34636 0.34754 0.35244 0.35719 0.36648 0.37051 0.38930 0.39181 0.40180 0.41330 0.41735 0.42204 0.44604 0.44873 0.45040 0.45566 0.47155 0.47739 0.48418 0.48494 0.48970 0.49818 0.84044 0.98672 RFO step: Lambda=-1.85325739D-06. 1 2 3 0.00111002 0.00000120 0.00000000 0.00000087 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.67335 1.87993 2.38630 2.65231 1.87973 2.36964 2.64511 2.69352 2.72796 2.67164 2.83691 2.62814 2.83825 2.73138 2.75149 2.67529 2.67430 2.05510 2.08440 2.08694 2.08690 2.08280 2.09182 2.09180 2.66091 2.06858 2.66306 2.06872 2.68127 2.06856 2.68022 2.06585 2.81483 1.87789 1.90017 1.92717 2.19043 2.16558 1.85645 2.15509 2.27164 1.86527 2.12856 2.28936 1.89000 2.16426 2.22893 2.09100 2.09057 2.10151 1.88589 2.20736 2.18993 1.94951 1.93214 1.93218 1.90073 1.90058 1.84543 1.90580 1.96144 1.96125 1.88095 1.88087 1.87014 2.09020 2.08290 2.11008 2.09270 2.08174 2.10873 2.10565 1.95667 2.22086 2.09436 2.11554 2.07328 2.09136 2.10916 2.08266 2.09623 2.05952 2.12743 2.12712 1.96205 2.19402 0.00007 3.14053 -0.00118 3.14101 -0.00045 -3.14143 -3.14155 0.00066 0.00036 -3.14051 3.14147 0.00059 1.57491 -1.58195 -1.56612 1.56020 0.00037 -3.14110 3.14128 -0.00018 -0.00082 2.12051 -2.12200 3.14155 -1.02031 1.02037 -0.00012 -3.14135 3.14066 -0.00057 3.14102 -1.05599 1.05508 0.00034 2.08651 -2.08560 -0.00015 3.14108 3.14131 -0.00065 -3.14045 -0.00008 0.00129 -3.14152 3.12900 -0.01737 0.00277 3.13958 -3.12938 0.01760 -0.00315 -3.13935 -0.00187 3.13895 -3.13861 0.00221 0.00262 -3.13800 3.13873 -0.00188 0.00136 -3.14158 -3.13948 0.00076 -0.00173 3.14127 3.13890 -0.00129 -3.13973 0.00250 0.00049 -3.14048 -0.00015 0.00007 -0.00017 -0.00032 -0.00003 -0.00010 0.00015 0.00000 0.00013 0.00010 -0.00012 0.00007 -0.00009 -0.00010 -0.00011 -0.00005 -0.00004 -0.00009 -0.00007 0.00002 0.00002 -0.00007 -0.00004 -0.00004 0.00005 -0.00003 0.00011 -0.00005 0.00000 0.00000 0.00007 -0.00006 -0.00012 0.00031 0.00019 -0.00017 0.00017 0.00000 0.00014 -0.00007 -0.00007 0.00006 0.00010 -0.00016 -0.00013 0.00009 0.00004 -0.00004 0.00001 0.00004 0.00009 -0.00009 0.00000 0.00014 0.00000 -0.00001 -0.00005 -0.00005 -0.00005 0.00006 0.00002 0.00002 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00004 -0.00028 0.00021 0.00007 0.00007 -0.00001 -0.00007 0.00006 -0.00002 -0.00005 -0.00011 0.00011 0.00000 -0.00023 0.00022 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00010 0.00006 -0.00002 -0.00010 -0.00001 0.00003 0.00002 0.00000 -0.00007 0.00000 -0.00004 0.00003 0.00016 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00002 0.00002 0.00004 0.00000 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00014 0.00026 0.00014 -0.00003 -0.00002 0.00005 0.00004 0.00001 -0.00005 0.00001 -0.00006 0.00005 -0.00003 0.00009 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00010 -0.00011 0.00010 0.00005 0.00005 -0.00007 -0.00007 -0.00008 0.00004 0.00004 0.00004 -0.00005 -0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00008 -0.00006 -0.00002 0.00003 -0.00006 0.00003 0.00002 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0.00048 -0.00029 -0.00019 0.00015 0.00057 -0.00072 -0.00043 0.00015 0.00028 -0.00015 0.00003 0.00013 0.00032 -0.00065 0.00032 0.00085 -0.00017 -0.00021 -0.00002 -0.00004 -0.00048 0.00025 0.00007 0.00007 -0.00028 -0.00029 0.00016 -0.00006 -0.00012 0.00018 -0.00021 -0.00003 0.00024 -0.00107 0.00080 0.00027 0.00024 0.00016 -0.00040 0.00028 -0.00001 -0.00027 -0.00037 0.00053 -0.00016 -0.00097 0.00091 0.00006 -0.00200 0.00233 0.00030 -0.00032 0.00072 0.00035 0.00047 0.00010 -0.00062 -0.00047 -0.00037 -0.00022 0.00077 0.00136 0.00049 0.00108 -0.00054 -0.00041 -0.00013 0.00000 0.00027 0.00071 -0.00011 -0.00019 0.00025 -0.00058 0.00027 0.00024 0.00009 0.00007 -0.00017 -0.00032 -0.00001 0.00003 -0.00012 0.00019 0.00017 0.00019 0.00003 0.00005 -0.00243 0.00225 -0.00227 0.00241 0.00026 0.00042 -0.00033 -0.00018 -0.00030 -0.00049 0.00030 0.00010 0.00022 0.00012 0.00006 -0.00004 -0.00015 -0.00010 0.00005 0.00009 -0.00007 0.00002 0.00002 0.00012 0.00004 -0.00006 -0.00001 -0.00010 0.00046 -0.00019 0.00055 -0.00009 -0.00032 0.00012 -0.00005 -0.00069 -0.00006 0.00002 0.00037 -0.00001 0.00032 0.00022 -0.00022 0.00012 -0.00018 -0.00029 -0.00049 -0.00011 -0.00008 -0.00025 -0.00022 0.00002 0.00002 -0.00021 -0.00014 -0.00014 0.00009 -0.00009 0.00025 -0.00014 -0.00001 0.00001 0.00015 -0.00017 -0.00050 0.00149 0.00096 -0.00054 0.00065 -0.00011 0.00052 -0.00028 -0.00024 0.00016 0.00051 -0.00067 -0.00047 0.00024 0.00022 -0.00015 0.00003 0.00013 0.00033 -0.00055 0.00022 0.00095 -0.00012 -0.00015 -0.00009 -0.00011 -0.00056 0.00028 0.00011 0.00011 -0.00033 -0.00034 0.00013 -0.00008 -0.00010 0.00018 -0.00021 -0.00001 0.00022 -0.00099 0.00074 0.00025 0.00027 0.00010 -0.00037 0.00030 -0.00003 -0.00027 -0.00041 0.00049 -0.00009 -0.00088 0.00085 0.00003 -0.00202 0.00235 0.00030 -0.00032 0.00073 0.00035 0.00047 0.00009 -0.00063 -0.00047 -0.00038 -0.00022 0.00074 0.00135 0.00045 0.00106 -0.00055 -0.00042 -0.00013 0.00000 0.00028 0.00074 -0.00013 -0.00020 0.00026 -0.00061 0.00027 0.00025 0.00009 0.00007 -0.00017 -0.00033 0.00001 0.00004 -0.00012 0.00021 0.00017 0.00019 0.00003 0.00006 -0.00246 0.00227 -0.00230 0.00242 0.00030 0.00045 -0.00031 -0.00016 -0.00033 -0.00052 0.00028 0.00009 0.00022 0.00010 0.00006 -0.00005 -0.00015 -0.00009 0.00005 0.00011 -0.00008 0.00001 0.00003 0.00011 0.00005 -0.00004 -0.00001 -0.00010 0.00045 -0.00020 0.00054 -0.00011 2.67304 1.88005 2.38625 2.65163 1.87967 2.36965 2.64548 2.69351 2.72828 2.67186 2.83668 2.62825 2.83807 2.73109 2.75101 2.67518 2.67421 2.05485 2.08417 2.08696 2.08693 2.08259 2.09167 2.09165 2.66100 2.06848 2.66331 2.06858 2.68126 2.06856 2.68036 2.06569 2.81432 1.87938 1.90113 1.92663 2.19108 2.16548 1.85697 2.15482 2.27140 1.86542 2.12907 2.28869 1.88953 2.16450 2.22916 2.09085 2.09061 2.10164 1.88622 2.20681 2.19015 1.95045 1.93202 1.93202 1.90064 1.90047 1.84486 1.90608 1.96155 1.96136 1.88062 1.88053 1.87027 2.09012 2.08280 2.11025 2.09249 2.08173 2.10895 2.10466 1.95741 2.22110 2.09463 2.11565 2.07291 2.09166 2.10913 2.08240 2.09583 2.06001 2.12735 2.12624 1.96290 2.19405 -0.00195 -3.14030 -0.00089 3.14069 0.00028 -3.14108 -3.14108 0.00075 -0.00027 -3.14099 3.14109 0.00038 1.57565 -1.58060 -1.56567 1.56126 -0.00018 -3.14152 3.14115 -0.00018 -0.00055 2.12125 -2.12212 3.14135 -1.02005 1.01977 0.00015 -3.14110 3.14075 -0.00050 3.14086 -1.05632 1.05508 0.00038 2.08639 -2.08540 0.00002 3.14127 3.14134 -0.00059 3.14028 0.00219 -0.00101 -3.13910 3.12929 -0.01692 0.00245 3.13942 -3.12971 0.01708 -0.00287 -3.13926 -0.00165 3.13906 -3.13855 0.00216 0.00247 -3.13809 3.13878 -0.00178 0.00128 -3.14158 -3.13945 0.00087 -0.00169 3.14122 3.13889 -0.00139 -3.13928 0.00229 0.00102 -3.14059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000078 0.004487 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.023242e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 15 31 15 19 32 19 6 7 9 8 11 10 12 10 15 13 14 20 21 22 23 24 25 26 16 27 17 28 18 29 18 30 19 1.4147 0.9948 1.2628 1.4035 0.9947 1.254 1.3997 1.4254 1.4436 1.4138 1.5012 1.3907 1.5019 1.4454 1.456 1.4157 1.4152 1.0875 1.103 1.1044 1.1043 1.1022 1.1069 1.1069 1.4081 1.0946 1.4092 1.0947 1.4189 1.0946 1.4183 1.0932 1.4895 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 15 19 6 6 7 5 5 8 5 5 10 6 6 10 5 5 13 7 7 8 6 6 6 21 21 22 7 7 7 24 24 25 9 9 16 9 9 17 1 1 2 13 13 18 14 14 18 16 16 17 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 32 7 9 9 8 11 11 10 12 12 10 15 15 13 14 14 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 16 27 27 17 28 28 2 8 8 18 29 29 18 30 30 17 19 19 4 18 18 107.5952 108.8716 110.4188 125.5025 124.0787 106.3668 123.4778 130.1554 106.8719 121.9573 131.1708 108.289 124.0027 127.7084 119.8054 119.781 120.4078 108.0536 126.4725 125.4739 111.6986 110.7034 110.7055 108.9037 108.8953 105.7351 109.194 112.3824 112.3713 107.7705 107.766 107.1511 119.7594 119.3415 120.8985 119.903 119.2752 120.8211 120.6451 112.1091 127.2458 119.9978 121.2118 118.7904 119.8263 120.8458 119.3279 120.1053 118.0016 121.893 121.8748 112.4171 125.708 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 31 31 32 32 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 5 10 10 10 6 6 15 15 6 6 10 10 5 5 14 14 5 5 13 13 9 9 27 27 9 9 28 28 13 13 29 29 14 14 30 30 16 16 17 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 15 15 19 19 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 2 8 4 18 8 11 8 11 10 12 10 12 13 14 13 14 10 15 10 15 21 22 23 21 22 23 8 20 8 20 24 25 26 24 25 26 7 20 7 20 1 2 1 2 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 19 17 19 16 19 16 19 3 4 3 0.004 -180.0607 -0.0678 179.9667 -0.0259 -179.9904 -179.9976 0.0379 0.0208 -179.9381 179.993 0.0341 90.2356 -90.6392 -89.7323 89.3928 0.021 -179.9718 179.9822 -0.0105 -0.0473 121.4963 -121.5815 179.9973 -58.4592 58.4631 -0.0071 -179.9861 179.9466 -0.0324 179.9674 -60.5039 60.4514 0.0196 119.5483 -119.4964 -0.0086 179.9706 179.9838 -0.037 180.0654 -0.0046 0.074 -179.9959 179.2782 -0.9954 0.1586 179.885 -179.3001 1.0087 -0.1803 -179.8715 -0.1071 179.8488 -179.8291 0.1269 0.1499 -179.7942 179.8362 -0.1078 0.0781 -179.9996 -179.879 0.0434 -0.0994 179.9813 179.8456 -0.0737 -179.8931 0.143 0.0278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:12,11,16,17,13,14,10,7,6,18,9,8,19,15,5,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s7;s9;s9;s1s2s8;s13;s14;s16s17;s3s4s18;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232503 0.000000 10.835008 10.106895 0.000000 11.007010 10.267958 2.236735 0.000000 4.563490 4.368510 6.359866 6.514100 0.000000 3.687297 3.037975 7.262776 7.418710 1.402136 0.000000 4.170273 4.691999 7.254941 7.413964 1.432268 2.311249 0.000000 2.346035 2.411964 8.509609 8.674061 2.255255 1.404595 2.283592 0.000000 5.990299 5.567037 4.951479 5.092567 1.443450 2.534899 2.548467 3.657818 0.000000 2.824375 3.722744 8.496009 8.661955 2.266418 2.305608 1.381323 1.438603 3.658320 0.000000 4.515576 3.088464 7.145925 7.288781 2.540016 1.472074 3.728573 2.595446 3.076718 3.747775 0.000000 5.404830 6.150108 7.044607 7.193747 2.539533 3.711953 1.475073 3.738171 3.032532 2.599142 5.049424 0.000000 6.783993 6.293976 4.786021 4.312124 2.457717 3.392285 3.403515 4.504716 1.404499 4.503662 3.721467 3.672085 0.000000 6.783885 6.298063 4.109317 4.846518 2.457464 3.395661 3.399004 4.505529 1.404078 4.500841 3.729264 3.664295 2.449189 0.000000 1.384111 1.216276 9.763645 9.929890 3.654624 2.528214 3.683357 1.444934 5.002712 2.575882 3.158911 5.098612 5.791786 5.793730 0.000000 8.151033 7.550611 3.655771 2.920159 3.730145 4.657307 4.660751 5.845778 2.412638 5.839586 4.759532 4.686972 1.394391 2.813741 7.120280 0.000000 8.151775 7.554772 2.714220 3.660616 3.730938 4.660630 4.658390 5.847271 2.413441 5.838311 4.766356 4.681747 2.814821 1.395116 7.122676 2.439518 0.000000 8.752993 8.105938 2.362384 2.430655 4.221729 5.173564 5.171844 6.409969 2.778288 6.400544 5.201693 5.113939 2.423794 2.422576 7.697792 1.405344 1.403609 0.000000 10.226632 9.511884 1.379044 1.209516 5.700222 6.624554 6.619515 7.882054 4.256832 7.870076 6.535718 6.439428 3.760755 3.786748 9.152374 2.474095 2.513048 1.478929 0.000000 2.618573 4.128985 9.436234 9.604784 3.316177 3.332847 2.210349 2.225770 4.668648 1.074790 4.734438 3.019724 5.469585 5.465786 2.913272 6.796503 6.794327 7.367389 8.823570 0.000000 5.569320 4.175794 6.194517 6.324184 2.718925 2.169687 4.103294 3.501505 2.692856 4.448335 1.096608 5.233067 3.182428 3.192997 4.232172 3.985534 3.994638 4.332587 5.585566 5.495204 0.000000 4.507746 2.854483 7.615968 8.007093 3.274064 2.131190 4.341226 2.932029 3.852690 4.185115 1.106634 5.691685 4.679669 4.204076 3.161893 5.636688 5.250856 5.880578 7.173237 5.087451 1.781044 0.000000 4.507290 2.853747 7.895449 7.786930 3.274215 2.131104 4.341062 2.931593 3.853595 4.184683 1.106710 5.691411 4.196892 4.688023 3.161284 5.245091 5.644910 5.882426 7.165085 5.086843 1.780926 1.753398 0.000000 5.372119 6.495715 8.053787 8.204499 3.454186 4.440968 2.134742 4.138253 4.116446 2.776594 5.862205 1.101533 4.724272 4.716047 5.349792 5.743030 5.737100 6.184305 7.474643 2.782090 6.173021 6.443373 6.442993 0.000000 6.078845 6.700274 6.437044 6.875121 2.876671 4.128184 2.146237 4.328731 3.035040 3.314441 5.350480 1.100822 3.848481 3.225765 5.703404 4.640433 4.141601 4.761974 6.017178 3.773452 5.401734 5.886500 6.144934 1.770097 0.000000 6.078303 6.699539 6.769389 6.614076 2.876698 4.127802 2.146147 4.328189 3.036078 3.313932 5.350024 1.100903 3.235884 3.842150 5.702748 4.149493 4.636767 4.764226 6.007297 3.772787 5.401220 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192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13229 0.85946 0.94730 0.88093 0.98625 1.20727 1.27512 0.20539 0.42597 0.52695 1.13242 0.85926 0.96778 0.84290 1.29435 1.08274 1.04053 0.43944 0.21045 0.38150 1.13229 0.85946 0.94764 0.88084 1.05732 1.26461 1.14713 0.28117 0.51672 0.36012 1.13245 0.85922 0.97287 0.83643 1.21384 1.02405 1.17280 0.33655 0.36335 0.30441 1.15919 0.83097 0.81988 0.77864 0.96409 0.98124 1.14217 0.10869 0.13881 0.43814 1.17437 0.81398 0.76085 0.30987 0.86250 0.88594 0.81627 -0.00146 -0.07417 0.19179 1.17436 0.81415 0.75961 0.27559 0.90024 0.81674 0.85615 -0.05478 -0.12401 0.22811 1.17419 0.81405 0.74349 0.41519 0.88971 0.90519 0.87477 -0.02717 -0.13427 0.25850 1.17438 0.81399 0.76544 0.35599 0.81754 0.80705 0.95230 -0.12190 0.21151 -0.18427 1.17429 0.81404 0.74248 0.56893 0.92839 0.91308 0.80899 0.12504 0.16485 0.25220 1.17412 0.81433 0.72255 0.70945 0.94431 0.87919 0.94045 0.20938 0.14630 0.24057 1.17413 0.81431 0.72220 0.71238 0.93115 0.89599 0.93259 0.22582 0.18421 0.21408 1.17436 0.81399 0.75454 0.54206 0.93156 0.76087 0.93678 0.06583 0.22905 0.15741 1.17436 0.81398 0.75406 0.54220 0.93183 0.76046 0.93682 0.06457 0.23044 0.15746 1.17453 0.81377 0.80361 0.20767 0.88163 0.85884 0.74985 0.13819 0.11836 0.17454 1.17438 0.81398 0.75484 0.56363 0.93244 0.73611 0.94948 0.08233 0.21207 0.12714 1.17438 0.81397 0.75506 0.56432 0.93350 0.73424 0.95019 0.03449 0.21104 0.13344 1.17431 0.81394 0.75665 0.43544 0.88964 0.80344 0.93922 -0.05828 0.22767 -0.23619 1.17454 0.81384 0.80903 0.18113 0.93412 0.74321 0.80812 0.14516 0.16537 0.10654 0.51637 0.19232 0.51161 0.25682 0.50316 0.24115 0.50310 0.24089 0.50853 0.24202 0.51065 0.25035 0.51055 0.25005 0.51268 0.21647 0.51284 0.21732 0.50958 0.21535 0.50907 0.20642 0.47352 0.15169 0.46828 0.14273 -2.7672 1.6836 -1.3015 3.4908 -113.3542 -111.1861 -106.5499 6.5358 10.1942 0.8766 -2.9908 -0.8227 3.8135 6.5358 10.1942 0.8766 -5.6168 18.9467 2.0638 -21.8915 16.1314 -74.0179 -2.8508 -4.2679 0.4719 -6.1150 -6054.9376 -1035.3193 -424.8864 130.2205 501.7856 110.1285 0.4692 -7.4882 1.7762 -1515.0849 -1327.7758 -259.2370 43.7815 -3.9915 -14.0638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:12,11,16,17,13,14,10,7,6,18,9,8,19,15,5,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s7;s9;s9;s1s2s8;s13;s14;s16s17;s3s4s18;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327458 0.000000 10.961715 10.145556 0.000000 11.063346 10.241352 2.324029 0.000000 4.599460 4.352487 6.449777 6.540825 0.000000 3.726542 3.015546 7.347418 7.439881 1.399734 0.000000 4.230172 4.723310 7.321770 7.415080 1.425350 2.320126 0.000000 2.381562 2.437259 8.599834 8.697221 2.252389 1.413771 2.295483 0.000000 6.025396 5.533446 5.040291 5.123205 1.443577 2.527860 2.534051 3.655176 0.000000 2.877389 3.775454 8.576879 8.674600 2.261960 2.317409 1.390749 1.445383 3.652650 0.000000 4.586286 3.059604 7.204122 7.289379 2.555615 1.501226 3.758160 2.643810 3.067138 3.793262 0.000000 5.494508 6.213221 7.088709 7.175132 2.560003 3.744947 1.501936 3.777344 3.030207 2.634418 5.094606 0.000000 6.834909 6.273841 4.852969 4.304165 2.473816 3.403154 3.401137 4.519582 1.415702 4.512447 3.722510 3.667741 0.000000 6.835577 6.276590 4.184916 4.887956 2.473057 3.405311 3.397874 4.520119 1.415177 4.510509 3.727304 3.662628 2.456635 0.000000 1.414678 1.262775 9.854710 9.953469 3.657888 2.533991 3.711826 1.456027 5.003057 2.604528 3.196670 5.157093 5.809186 5.810503 0.000000 8.216600 7.538507 3.707406 2.897085 3.761189 4.683204 4.669820 5.875756 2.442510 5.861350 4.768104 4.683131 1.408092 2.830918 7.152058 0.000000 8.218716 7.542196 2.775689 3.710060 3.762822 4.686574 4.669468 5.877900 2.444814 5.861698 4.773359 4.681127 2.834288 1.409230 7.154681 2.458370 0.000000 8.830615 8.101612 2.404824 2.443659 4.263686 5.210114 5.190641 6.451189 2.820176 6.432975 5.217128 5.115861 2.448196 2.446580 7.740559 1.418866 1.418310 0.000000 10.314694 9.514709 1.403543 1.253957 5.752565 6.671957 6.647970 7.934050 4.309128 7.912291 6.559737 6.447040 3.793310 3.825222 9.205648 2.493279 2.542183 1.489542 0.000000 2.703025 4.237547 9.512396 9.611401 3.319307 3.363806 2.216977 2.257483 4.666152 1.087512 4.804434 3.036756 5.478909 5.476448 2.978993 6.816107 6.815899 7.396856 8.861296 0.000000 5.627922 4.158511 6.213978 6.291911 2.684943 2.166738 4.073590 3.519830 2.626925 4.447355 1.103015 5.207265 3.130140 3.136344 4.262050 3.945887 3.952316 4.300252 5.569618 5.515650 0.000000 4.591228 2.838601 7.659273 8.004473 3.284229 2.155350 4.372062 2.987581 3.835871 4.237126 1.104364 5.737950 4.673976 4.190813 3.214148 5.636010 5.243394 5.883238 7.184414 5.169937 1.795984 0.000000 4.590663 2.838359 7.937402 7.761148 3.284703 2.155361 4.372423 2.987627 3.836370 4.237335 1.104342 5.738063 4.186174 4.678944 3.214100 5.239024 5.642132 5.884314 7.172919 5.170002 1.795871 1.760873 0.000000 5.432923 6.547543 8.106307 8.193590 3.452710 4.450085 2.135200 4.147342 4.107435 2.779841 5.891726 1.102172 4.718364 4.713327 5.382515 5.743102 5.740812 6.192373 7.490468 2.762071 6.137284 6.475974 6.475943 0.000000 6.174107 6.762424 6.476294 6.867362 2.908982 4.168221 2.178827 4.374760 3.043943 3.355640 5.397244 1.106941 3.851214 3.227602 5.766655 4.639338 4.138039 4.761763 6.022379 3.797029 5.376017 5.932396 6.191216 1.784607 0.000000 6.173110 6.761510 6.806163 6.578214 2.908467 4.167246 2.178682 4.373977 3.043536 3.355249 5.396231 1.106930 3.233127 3.845908 5.765882 4.141180 4.637649 4.762408 6.007932 3.796712 5.374951 6.190171 5.931485 1.784548 1.781371 0.000000 6.535239 6.054688 5.836753 4.981172 2.686323 3.425871 3.434613 4.369686 2.172832 4.369145 3.818715 3.794463 1.094644 3.442344 5.575428 2.182660 3.928795 3.446862 4.674667 5.270422 3.429363 4.878942 4.021480 4.724789 4.262061 3.230817 0.000000 6.535424 6.058688 4.839349 5.855696 2.684169 3.428633 3.428054 4.369609 2.171702 4.364638 3.826086 3.785198 3.442034 1.094719 5.576792 3.925489 2.182930 3.445263 4.720938 5.264973 3.438678 4.029617 4.886095 4.715355 3.220556 4.253308 4.335336 0.000000 8.954804 8.255218 4.048205 2.560999 4.656235 5.513055 5.499382 6.670947 3.443818 6.655988 5.530901 5.446749 2.185956 3.925310 7.902941 1.094633 3.441227 2.169656 2.669209 7.576155 4.708788 6.456382 5.837168 6.451955 5.496035 4.743289 2.537457 5.019960 0.000000 8.949773 8.253251 2.408467 4.011421 4.651887 5.510896 5.491929 6.666414 3.441761 6.648822 5.532488 5.437975 3.927386 2.181929 7.898983 3.443761 1.093203 2.173842 2.758401 7.567982 4.713050 5.837480 6.459595 6.442381 4.732830 5.489289 5.021942 2.530636 4.333822 0.000000 0.994814 2.363103 11.769232 11.871089 5.475434 4.472163 5.203834 3.224951 6.876483 3.865279 5.109614 6.487750 7.665026 7.666447 1.960057 9.037232 9.039918 9.654749 11.129731 3.675089 6.194929 4.987701 4.986814 6.419426 7.155696 7.154498 7.341007 7.342577 9.756893 9.752731 0.000000 11.934412 11.084220 0.994708 2.390650 7.408961 8.301210 8.274003 9.566515 5.986575 9.542147 8.110910 7.991549 5.688437 5.175897 10.816690 4.445636 3.767059 3.260892 1.965329 10.473655 7.093464 8.570425 8.800859 8.994669 7.380492 7.649456 6.618709 5.830015 4.593879 3.370437 12.738802 0.000000 1.0250618 0.1574946 0.1476060 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8533 LenP2D= 28016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.79D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -895.425673495466 -895.440262010148 -0.014588514683 -895.239535479739 0.200726530410 -895.577069794053 -0.337534314315 -895.744248561618 -0.167178767564 -895.782140860259 -0.037892298642 -895.838536838181 -0.056395977922 -895.841809351662 -0.003272513481 -895.842126368403 -0.000317016741 -895.842206498796 -0.000080130393 -895.842217326968 -0.000010828172 -895.842221390073 -0.000004063104 -895.842209339212 0.000012050860 -895.842209294352 0.000000044860 -895.842209721105 -0.000000426752 -895.842209871067 -0.000000149962 -895.842209901186 -0.000000030120 -895.842209902871 -0.000000001685 -895.842209902971 -0.000000000100 -895.842209903036 -0.000000000065 -895.842209903030 0.000000000006 -895.842209903 21 8.924557546120e+02 -4.777181859993e+03 1.646654582768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08870757e+00 6.62378033e-01 -5.12048214e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016719692 0.029618417 -0.000274948 0.000817950 -0.073644044 0.000515926 -0.005705620 -0.000727894 -0.029982456 -0.031121897 -0.003555503 0.064214441 0.009368458 0.003129733 -0.000033247 -0.003520990 0.010543613 -0.000044582 -0.000892537 -0.009900450 0.000030461 -0.004131125 0.003972258 0.000008218 0.016020141 0.001042335 0.000009021 0.000205779 -0.005729641 0.000022431 0.001665736 -0.020016118 0.000173190 -0.005885111 0.012467037 -0.000002372 0.004175225 0.000921387 0.004933704 0.003892634 0.000904998 -0.004334095 -0.003557486 0.042413682 -0.000291700 -0.006266219 -0.000730399 0.010718255 -0.006046582 -0.000724987 -0.013028161 -0.006259686 -0.000637138 0.004434410 0.022004320 0.002468196 -0.041937146 0.004994472 0.007738329 -0.000064443 -0.004544985 0.002337492 0.000000383 -0.000251616 0.000038588 0.000459637 -0.000272270 0.000049289 -0.000504179 0.002016954 -0.001223948 -0.000008160 -0.003642781 0.001044004 -0.002659936 -0.003600870 0.001064114 0.002636224 0.002333895 0.000122645 0.000495477 0.002304094 0.000109217 -0.000596058 -0.001137207 -0.000176774 -0.001237402 0.000090761 -0.000044257 0.002256030 -0.004217570 -0.003415781 0.000042359 0.004444439 0.000541604 0.004048719 0.073644044 0.013941300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -895.854269311194 -895.854319370366 -0.000050059171 -895.854291210844 0.000028159521 -895.854330090461 -0.000038879616 -895.854359466735 -0.000029376274 -895.854359258862 0.000000207872 -895.854359865220 -0.000000606358 -895.854359969090 -0.000000103869 -895.854360013850 -0.000000044761 -895.854360015545 -0.000000001694 -895.854360015864 -0.000000000319 -895.854360015881 -0.000000000017 -895.854360015892 -0.000000000011 -895.854360016 13 8.916394589648e+02 -4.755324298797e+03 1.636183870941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825604 -18.789945 -18.780751 -18.743782 -14.063077 -10.054182 -10.019982 -9.981518 -9.953465 -9.950108 -9.942250 -9.941755 -9.940941 -9.940845 -9.939958 -9.906119 -9.905012 -9.897915 -9.893733 -1.030847 -0.992381 -0.950550 -0.920630 -0.911026 -0.816938 -0.756297 -0.718592 -0.712437 -0.702442 -0.663205 -0.635350 -0.605561 -0.588935 -0.577546 -0.553570 -0.528798 -0.512338 -0.492226 -0.454057 -0.450951 -0.433665 -0.420918 -0.418923 -0.415478 -0.408659 -0.404049 -0.396241 -0.389326 -0.378092 -0.377124 -0.371677 -0.365119 -0.357058 -0.352913 -0.350946 -0.341524 -0.339755 -0.330607 -0.319535 -0.316797 -0.291555 -0.262675 -0.261396 -0.255281 -0.250019 -0.223171 -0.215330 -0.187632 -0.111778 -0.072438 -0.055248 -0.023411 -0.002649 0.025822 0.055088 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2.601450 2.835166 2.807575 3.059415 4.181352 4.836358 4.816909 5.167311 5.213328 57.409373 57.410186 57.406110 57.410046 57.402999 57.408123 57.402866 57.391897 57.394264 57.388205 57.398350 57.398845 57.382553 57.387195 80.071904 105.853672 105.853193 105.841466 105.841451 8.916394589648D+02 PT1528.400S 2018-04-24T12:27:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.446941 -0.251376 -0.447309 -0.215976 -0.361816 0.260070 0.353833 0.086366 0.407974 -0.492265 -0.780647 -0.806852 -0.366441 -0.366166 0.079013 -0.346393 -0.304634 0.254148 0.118937 0.291307 0.231567 0.255689 0.256014 0.249454 0.239000 0.239392 0.270855 0.269841 0.275063 0.284511 0.374783 0.388998 0.00000 -10.05418 -10.01998 -9.98152 -9.95346 -9.95011 -9.94225 -9.94176 -9.94094 -9.94085 -9.93996 -9.90612 -9.90501 -9.89792 -9.89373 -1.03085 -0.99238 -0.95055 -0.92063 -0.91103 -0.81694 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13238 0.85937 0.95315 0.89573 0.98477 1.17958 1.27573 0.21591 0.41707 0.52713 1.13252 0.85919 0.97210 0.86375 1.29502 1.04206 1.03990 0.45571 0.21997 0.39557 1.13236 0.85939 0.95268 0.89213 1.05024 1.26539 1.13053 0.27265 0.51546 0.36744 1.13254 0.85914 0.97685 0.85731 1.22617 1.02107 1.12460 0.36807 0.37655 0.29956 1.15918 0.83097 0.82088 0.77313 0.96522 0.98476 1.14001 0.10925 0.13245 0.43723 1.17440 0.81400 0.75983 0.33807 0.85729 0.87895 0.81157 0.00029 -0.07279 0.19096 1.17438 0.81417 0.75891 0.29622 0.89799 0.80955 0.85287 -0.05483 -0.11556 0.22825 1.17422 0.81406 0.74353 0.42927 0.88500 0.89970 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0.50811 0.25361 0.50804 0.25304 0.51136 0.22197 0.51150 0.22310 0.50894 0.21355 0.51016 0.20939 0.47541 0.15052 0.47111 0.13935 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.440824 -0.275802 -0.438272 -0.241867 -0.353084 0.247429 0.338051 0.112637 0.394809 -0.476951 -0.761748 -0.791466 -0.355185 -0.353854 0.066043 -0.336204 -0.307840 0.258927 0.118182 0.280895 0.225739 0.256352 0.256786 0.246394 0.238285 0.238917 0.266673 0.265402 0.277508 0.280454 0.374078 0.389533 0.00000 -1.11685914e+00 7.01730440e-01 -5.34692711e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8388 1.7836 -1.3591 3.6176 -114.1722 -111.6260 -107.3931 6.5343 10.2725 0.8753 -3.1084 -0.5622 3.6706 6.5343 10.2725 0.8753 -17.5215 21.1526 1.9455 -22.1870 13.3495 -73.0327 -1.2599 -4.0292 0.4904 -5.9900 -6127.1878 -1057.7975 -435.8516 114.4939 495.0123 114.3747 0.5483 -10.8241 1.4354 -1535.2326 -1363.0308 -264.7861 42.6676 -4.8645 -15.0850 0 -895.85436 5.886E-9 1.291E-4 -2.3110335,-0.4179946,2.7290281,4.8580645,7.6373718,0.6507456 C01 [X(C14H13N1O4)] -1.1168591 0.7017304 -0.5346927 @ -0.000080682 -0.000426184 -0.000039703 0.000121996 0.000183948 -0.000058340 -0.000103897 -0.000015427 0.000496743 -0.000027156 -0.000006683 -0.000140716 -0.000148698 -0.000073977 0.000049653 0.000127533 -0.000008306 -0.000044549 -0.000166621 0.000000325 -0.000007451 0.000308278 -0.000096730 -0.000034331 -0.000247145 0.000082952 -0.000000207 0.000085633 -0.000079796 -0.000000535 -0.000182210 0.000283901 -0.000006117 0.000133033 -0.000067942 -0.000005270 0.000106791 -0.000001177 0.000052559 0.000181127 -0.000013698 -0.000097432 -0.000257147 0.000254259 0.000154945 0.000090955 0.000020377 -0.000103364 -0.000026475 0.000005894 -0.000012784 -0.000339176 -0.000054512 0.000208511 0.000231508 0.000046952 -0.000369782 -0.000095704 -0.000033075 0.000001865 0.000083243 -0.000081664 0.000002064 0.000029098 -0.000035285 0.000015797 0.000027631 -0.000032754 -0.000011489 -0.000083072 -0.000016517 0.000000579 0.000045447 0.000028625 0.000022701 0.000045251 0.000029152 -0.000025431 -0.000002310 0.000004848 -0.000037875 -0.000014692 0.000005938 0.000050782 -0.000027200 -0.000003143 -0.000011179 0.000017101 0.000000704 0.000058992 0.000150272 0.000095893 -0.000004051 0.000017287 0.000003101 -0.000104584 246.15409999999986 AuxInfo=1/0/N:12,11,16,17,13,14,10,7,6,18,9,8,19,15,5,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s7;s9;s9;s1s2s8;s13;s14;s16s17;s3s4s18;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000292942 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:12,11,16,17,13,14,10,7,6,18,9,8,19,15,5,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s7;s9;s9;s1s2s8;s13;s14;s16s17;s3s4s18;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3175.inp" -scrdir="/scratch/" chk=000292942-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292942 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000498 0.000129 0.009640 0.003116 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.359885e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1331.6466361888 216 508 216 68 68 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:12,11,16,17,13,14,10,7,6,18,9,8,19,15,5,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s7;s9;s9;s1s2s8;s13;s14;s16s17;s3s4s18;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327459 0.000000 10.961715 10.145555 0.000000 11.063346 10.241352 2.324028 0.000000 4.599460 4.352487 6.449777 6.540825 0.000000 3.726542 3.015545 7.347418 7.439881 1.399734 0.000000 4.230172 4.723310 7.321770 7.415080 1.425350 2.320126 0.000000 2.381562 2.437258 8.599834 8.697221 2.252389 1.413771 2.295483 0.000000 6.025396 5.533446 5.040291 5.123205 1.443576 2.527860 2.534050 3.655176 0.000000 2.877389 3.775454 8.576878 8.674600 2.261960 2.317408 1.390749 1.445383 3.652649 0.000000 4.586286 3.059603 7.204122 7.289379 2.555615 1.501226 3.758160 2.643810 3.067138 3.793261 0.000000 5.494508 6.213221 7.088708 7.175131 2.560003 3.744947 1.501936 3.777345 3.030207 2.634418 5.094605 0.000000 6.834910 6.273841 4.852968 4.304165 2.473815 3.403154 3.401136 4.519582 1.415702 4.512446 3.722510 3.667740 0.000000 6.835577 6.276590 4.184915 4.887956 2.473057 3.405312 3.397874 4.520119 1.415177 4.510509 3.727304 3.662628 2.456635 0.000000 1.414679 1.262776 9.854709 9.953469 3.657888 2.533990 3.711826 1.456026 5.003057 2.604528 3.196670 5.157093 5.809185 5.810503 0.000000 8.216601 7.538507 3.707405 2.897085 3.761189 4.683204 4.669820 5.875757 2.442510 5.861350 4.768104 4.683130 1.408092 2.830918 7.152058 0.000000 8.218716 7.542196 2.775689 3.710060 3.762821 4.686574 4.669468 5.877900 2.444813 5.861697 4.773359 4.681126 2.834287 1.409229 7.154681 2.458369 0.000000 8.830615 8.101612 2.404824 2.443659 4.263686 5.210115 5.190641 6.451190 2.820176 6.432975 5.217128 5.115860 2.448197 2.446580 7.740559 1.418866 1.418310 0.000000 10.314695 9.514709 1.403542 1.253957 5.752565 6.671957 6.647970 7.934050 4.309128 7.912291 6.559738 6.447039 3.793311 3.825222 9.205648 2.493280 2.542183 1.489542 0.000000 2.703025 4.237548 9.512396 9.611401 3.319307 3.363806 2.216978 2.257483 4.666153 1.087513 4.804434 3.036756 5.478909 5.476448 2.978992 6.816108 6.815899 7.396857 8.861297 0.000000 5.627923 4.158511 6.213978 6.291911 2.684943 2.166739 4.073590 3.519830 2.626926 4.447355 1.103015 5.207265 3.130140 3.136344 4.262050 3.945887 3.952316 4.300253 5.569618 5.515651 0.000000 4.591229 2.838601 7.659273 8.004474 3.284230 2.155350 4.372063 2.987581 3.835872 4.237126 1.104364 5.737951 4.673976 4.190813 3.214149 5.636011 5.243394 5.883239 7.184414 5.169938 1.795984 0.000000 4.590663 2.838358 7.937402 7.761148 3.284703 2.155361 4.372422 2.987626 3.836370 4.237335 1.104342 5.738062 4.186174 4.678944 3.214099 5.239024 5.642132 5.884314 7.172919 5.170002 1.795872 1.760874 0.000000 5.432923 6.547544 8.106306 8.193590 3.452710 4.450085 2.135200 4.147343 4.107435 2.779841 5.891725 1.102172 4.718364 4.713327 5.382515 5.743102 5.740811 6.192373 7.490468 2.762072 6.137285 6.475975 6.475942 0.000000 6.174108 6.762425 6.476294 6.867362 2.908983 4.168221 2.178827 4.374761 3.043943 3.355640 5.397244 1.106941 3.851214 3.227603 5.766656 4.639338 4.138038 4.761763 6.022379 3.797029 5.376017 5.932397 6.191216 1.784608 0.000000 6.173111 6.761510 6.806163 6.578214 2.908467 4.167246 2.178681 4.373978 3.043536 3.355249 5.396231 1.106930 3.233127 3.845908 5.765881 4.141180 4.637649 4.762408 6.007932 3.796713 5.374951 6.190171 5.931484 1.784547 1.781371 0.000000 6.535240 6.054688 5.836753 4.981173 2.686324 3.425872 3.434613 4.369687 2.172832 4.369145 3.818715 3.794463 1.094645 3.442344 5.575428 2.182660 3.928795 3.446863 4.674668 5.270423 3.429364 4.878944 4.021480 4.724788 4.262061 3.230816 0.000000 6.535424 6.058688 4.839348 5.855695 2.684168 3.428633 3.428054 4.369610 2.171702 4.364639 3.826086 3.785198 3.442034 1.094719 5.576792 3.925489 2.182929 3.445262 4.720937 5.264974 3.438678 4.029618 4.886095 4.715355 3.220557 4.253308 4.335336 0.000000 8.954805 8.255218 4.048204 2.560999 4.656235 5.513056 5.499382 6.670948 3.443818 6.655988 5.530901 5.446749 2.185956 3.925310 7.902941 1.094633 3.441226 2.169656 2.669210 7.576155 4.708788 6.456382 5.837169 6.451955 5.496035 4.743290 2.537458 5.019960 0.000000 8.949774 8.253251 2.408467 4.011420 4.651886 5.510897 5.491929 6.666415 3.441761 6.648822 5.532488 5.437974 3.927385 2.181929 7.898983 3.443761 1.093203 2.173841 2.758400 7.567983 4.713050 5.837480 6.459596 6.442381 4.732830 5.489289 5.021942 2.530636 4.333821 0.000000 0.994814 2.363103 11.769231 11.871089 5.475434 4.472162 5.203834 3.224950 6.876483 3.865279 5.109614 6.487750 7.665026 7.666447 1.960056 9.037232 9.039917 9.654750 11.129731 3.675088 6.194929 4.987701 4.986813 6.419426 7.155697 7.154498 7.341007 7.342577 9.756893 9.752731 0.000000 11.934412 11.084219 0.994708 2.390649 7.408960 8.301210 8.274002 9.566515 5.986574 9.542146 8.110910 7.991548 5.688437 5.175897 10.816689 4.445636 3.767059 3.260891 1.965328 10.473656 7.093463 8.570424 8.800859 8.994668 7.380492 7.649456 6.618708 5.830015 4.593878 3.370436 12.738802 0.000000 C14H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:12,11,16,17,13,14,10,7,6,18,9,8,19,15,5,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s7;s9;s9;s1s2s8;s13;s14;s16s17;s3s4s18;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0250619 0.1574946 0.1476060 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= 9870 NPrTT= 51159 LenC2= 8533 LenP2D= 28016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.79D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -895.443054195866 -895.445910391973 -0.002856196107 -895.209497586382 0.236412805591 -895.545093013283 -0.335595426901 -895.760695754470 -0.215602741187 -895.765464716404 -0.004768961934 -895.821850690297 -0.056385973893 -895.853613799864 -0.031763109567 -895.854149434038 -0.000535634175 -895.854321583578 -0.000172149540 -895.854330834612 -0.000009251034 -895.854358236327 -0.000027401716 -895.854356201559 0.000002034768 -895.854358916974 -0.000002715415 -895.854358888852 0.000000028122 -895.854358962553 -0.000000073701 -895.854358966686 -0.000000004132 -895.854358966827 -0.000000000141 -895.854358966868 -0.000000000041 -895.854358966925 -0.000000000058 -895.854358967 20 8.916394566231e+02 -4.755324324502e+03 1.636183872723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753420. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 5.04D+02 9.89D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.22D+02 3.37D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 6.39D-01 1.33D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 4.79D-04 2.81D-03. 79 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 9.36D-08 3.64D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 7.04D-12 3.10D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 1.40D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 482 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.280 0.760 137.614 -1.478 -0.234 125.144 443.724 5.582 252.286 -12.975 -1.769 269.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2316.200S 2018-04-24T12:38:09.000+02:00 -18.82560 -18.78994 -18.78075 -18.74378 -14.06308 -10.05418 -10.01998 -9.98152 -9.95347 -9.95011 -9.94225 -9.94176 -9.94094 -9.94085 -9.93996 -9.90612 -9.90501 -9.89792 -9.89373 -1.03085 -0.99238 -0.95055 -0.92063 -0.91103 -0.81694 -0.75630 -0.71859 -0.71244 -0.70244 -0.66320 -0.63535 -0.60556 -0.58894 -0.57755 -0.55357 -0.52880 -0.51234 -0.49223 -0.45406 -0.45095 -0.43367 -0.42092 -0.41892 -0.41548 -0.40866 -0.40405 -0.39624 -0.38933 -0.37809 -0.37712 -0.37168 -0.36512 -0.35706 -0.35291 -0.35095 -0.34152 -0.33976 -0.33061 -0.31954 -0.31680 -0.29156 -0.26268 -0.26140 -0.25528 -0.25002 -0.22317 -0.21533 -0.18763 -0.11178 -0.07244 -0.05525 -0.02341 -0.00265 0.02582 0.05509 0.06677 0.07370 0.07483 0.08681 0.09710 0.11152 0.11769 0.12216 0.12753 0.13442 0.13958 0.14688 0.15147 0.15795 0.16229 0.16418 0.16614 0.17137 0.17575 0.18689 0.19576 0.19801 0.20223 0.22518 0.23441 0.23709 0.24152 0.24555 0.24845 0.25963 0.26558 0.28370 0.29406 0.29812 0.30586 0.31353 0.31912 0.32378 0.32807 0.33270 0.34002 0.34738 0.36138 0.36274 0.37438 0.37621 0.38238 0.39385 0.39576 0.40505 0.41013 0.41525 0.42571 0.42884 0.43291 0.44064 0.45789 0.46002 0.48499 0.48600 0.49477 0.49961 0.52102 0.52332 0.53519 0.55097 0.57703 0.59143 0.60069 0.61329 0.61883 0.62346 0.64229 0.64910 0.65838 0.66184 0.67695 0.68888 0.70953 0.72493 0.76721 0.77314 0.78931 0.79472 0.81492 0.81904 0.82296 0.83858 0.85990 0.87615 0.88739 0.91331 0.91831 0.92459 0.93219 0.96487 0.99445 1.00200 1.00914 1.02736 1.03604 1.06026 1.07338 1.09563 1.10073 1.11144 1.11595 1.11985 1.17747 1.18861 1.19932 1.24481 1.29159 1.31984 1.34298 1.38058 1.45877 1.50112 1.56434 1.62502 1.70657 1.73372 22.25186 22.35860 22.44848 22.46894 22.54106 22.54926 22.57104 22.61612 22.63065 22.63686 22.68855 22.69150 22.74910 22.76333 31.53279 41.44499 41.48125 41.52681 41.56447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.440824 -0.275803 -0.438270 -0.241868 -0.353080 0.247414 0.338026 0.112655 0.394824 -0.476941 -0.761739 -0.791456 -0.355181 -0.353862 0.066038 -0.336210 -0.307834 0.258925 0.118185 0.280893 0.225739 0.256351 0.256786 0.246391 0.238283 0.238915 0.266669 0.265405 0.277509 0.280452 0.374077 0.389532 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C C C C C C C C -0.066747 -0.275803 -0.048738 -0.241868 -0.353080 0.247414 0.338026 0.112655 0.394824 -0.196048 -0.022864 -0.067867 -0.088512 -0.088457 0.066038 -0.058701 -0.027382 0.258925 0.118185 0.00000 -1.12427538e+00 6.95603697e-01 -5.27093357e-01 2.69279701e+02 7.60136150e-01 1.37614423e+02 -1.47801974e+00 -2.34441840e-01 1.25143957e+02 -107.6958 -33.1105 -5.2634 -0.0005 0.0005 0.0006 1.7059 11.2907 39.4970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -107.6933 -33.0400 39.4646 39.5593 69.9996 79.0189 122.2211 127.3027 143.8747 150.7077 163.0954 201.8399 212.7540 273.2766 294.5009 300.9684 370.8700 394.2133 400.4413 410.0341 465.5111 490.6923 499.2640 549.2008 573.6475 590.3455 605.6906 614.1756 618.9223 629.4772 659.4975 663.2172 691.8840 742.4478 753.2073 767.1222 800.6459 841.8277 862.0484 875.5714 973.0421 979.9671 990.6481 999.8868 1000.4091 1007.9368 1026.8107 1028.3708 1034.6767 1047.9239 1109.5247 1134.8665 1149.9092 1157.3934 1184.3299 1239.3789 1275.2213 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