Gaussian 09 GINC-KIMIK2030 CBGUSER 000196319 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:17,18,13,12,14,7,9,6,11,15,5,10,16,4,8,3,2,1/CRV:1.3,9.3,10.3,12.3,13.3,16.1/rA:38OOO1CCCCCCC3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s6;s5;s8s9;s5;s7;s4;s11s12;s10;s1s3s15;s11;s15;s5;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s13;s14;s14;s2;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9961.inp" -scrdir="/scratch/" chk=000196319.chk nprocshared=4 mem=7GB #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 000196319 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 16 16 16 12 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 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 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 18 8 16 8 33 16 5 6 7 13 9 11 19 8 20 21 12 22 23 10 10 24 25 15 14 17 14 26 27 28 29 30 31 32 16 18 34 35 36 37 38 1.467 1.4221 1.414 0.9876 1.1938 1.5648 1.5573 1.5455 1.54 1.5504 1.5171 1.1193 1.5153 1.1097 1.1076 1.5318 1.1114 1.1058 1.5336 1.4762 1.1154 1.1086 1.3442 1.5057 1.3346 1.5351 1.107 1.1081 1.0946 1.0947 1.0977 1.1103 1.108 1.5039 1.4741 1.0784 1.0787 1.1029 1.0998 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 8 8 5 5 5 6 6 7 4 4 4 9 9 11 4 4 4 8 8 20 4 4 4 12 12 22 1 1 1 2 2 6 5 5 5 10 10 24 8 8 9 5 5 14 7 7 7 14 14 26 4 4 4 28 28 29 11 11 11 12 12 31 10 10 16 1 1 3 11 11 34 15 15 15 36 36 37 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 16 33 6 7 13 7 13 13 9 11 19 11 19 19 8 20 21 20 21 21 12 22 23 22 23 23 2 6 10 6 10 10 10 24 25 24 25 25 9 15 15 14 17 17 14 26 27 26 27 27 28 29 30 29 30 30 12 31 32 31 32 32 16 18 18 3 15 15 34 35 35 36 37 38 37 38 38 109.1818 110.3465 110.9455 110.2152 108.645 109.4241 107.1189 110.4445 113.8066 110.2966 107.3304 108.3707 107.3602 109.5821 112.2082 110.2864 109.846 108.9339 110.2852 105.0342 112.483 109.2511 109.9506 110.0936 109.6011 105.2067 104.7935 110.6533 104.2735 113.4493 109.19 113.7213 109.7982 110.2141 109.7135 109.1132 112.0059 105.9282 116.296 109.7434 133.7944 115.6734 121.7644 122.5553 112.189 109.6163 109.8851 109.5981 109.4688 105.8875 112.1759 111.5892 111.1912 107.5623 106.9078 107.1397 111.5596 109.0555 111.0775 109.9153 109.6104 105.4394 109.1056 130.7277 120.1654 118.5072 107.3031 134.1637 123.8884 123.6224 112.489 110.962 112.0989 111.9707 107.3588 106.7148 107.4517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 16 16 16 8 8 33 33 33 6 6 6 7 7 7 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 7 7 7 4 4 4 11 11 11 19 19 19 4 4 9 9 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 2 2 6 6 5 5 24 24 25 25 8 8 9 9 5 5 5 17 17 17 5 5 14 14 7 7 7 26 26 26 27 27 27 10 10 18 18 10 10 10 16 16 16 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 8 8 8 16 16 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 14 14 14 14 14 14 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 2 6 10 3 15 1 6 10 9 11 19 9 11 19 9 11 19 8 20 21 8 20 21 8 20 21 12 22 23 12 22 23 12 22 23 28 29 30 28 29 30 28 29 30 10 24 25 10 24 25 10 24 25 14 17 14 17 14 17 1 2 10 1 2 10 1 2 10 14 26 27 14 26 27 14 26 27 9 15 9 15 9 15 8 15 8 15 8 15 16 18 16 18 12 31 32 12 31 32 34 35 34 35 11 31 32 11 31 32 11 31 32 1 3 1 3 36 37 38 36 37 38 -108.3675 128.9901 6.34 175.8376 -5.7582 -28.5707 92.2396 -139.7889 -52.6416 -174.6774 65.9987 68.7182 -53.3176 -172.6416 -170.1444 67.8198 -51.5042 49.5587 -72.0802 172.6155 -72.2647 166.0964 50.7921 167.9889 46.3501 -68.9542 55.1419 -67.4313 177.5858 177.4034 54.8302 -60.1527 -64.9152 172.5117 57.5288 61.5301 -177.6913 -58.131 -58.3835 62.3952 -178.0446 -177.4735 -56.6949 62.8654 52.5024 -67.7226 176.0084 175.5963 55.3713 -60.8977 -66.1208 173.6542 57.3852 53.3084 -127.6266 -71.8826 107.1824 171.256 -9.6791 -165.0991 77.4532 -48.135 -42.6897 -160.1374 74.2743 72.0917 -45.356 -170.9442 -53.906 -175.9068 68.1197 68.1913 -53.8095 -169.783 -176.5469 61.4523 -54.5212 171.2685 -4.6982 -77.1691 106.8642 50.6498 -125.3169 -50.9488 123.7889 69.9425 -115.3198 -173.1007 1.637 1.3175 -179.0977 -173.6708 5.914 -51.6703 69.9283 -174.2879 129.2729 -109.1284 6.6553 0.3425 -179.8475 179.3426 -0.8474 50.418 -70.6812 173.8721 172.4292 51.33 -64.1167 -71.8446 167.0561 51.6095 2.7185 -179.2365 -176.9176 1.1275 86.0707 -33.9548 -154.8076 -94.3831 145.5914 24.7385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10273 LenP2D= 34135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.96D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00239 0.00328 0.00561 0.00600 0.00735 0.00772 0.00854 0.01130 0.01165 0.01429 0.01670 0.02341 0.02686 0.02884 0.02952 0.03030 0.03668 0.04178 0.04305 0.04419 0.04707 0.04771 0.04801 0.04890 0.05224 0.05359 0.05370 0.05472 0.05564 0.05865 0.05922 0.05959 0.06800 0.07049 0.07351 0.07472 0.07586 0.08109 0.08287 0.08385 0.08560 0.08842 0.08929 0.09165 0.10283 0.10969 0.11342 0.12178 0.12877 0.14772 0.15193 0.15436 0.15964 0.15979 0.16000 0.16010 0.16027 0.16067 0.16098 0.16552 0.17460 0.17672 0.20404 0.21366 0.23536 0.24845 0.24994 0.25169 0.25431 0.26459 0.27021 0.27364 0.28024 0.28137 0.28401 0.28973 0.30159 0.30272 0.30926 0.31110 0.31753 0.32069 0.32558 0.32638 0.32702 0.32761 0.32812 0.32847 0.32924 0.32978 0.33081 0.33379 0.33412 0.33734 0.33832 0.34080 0.34285 0.34411 0.35329 0.36168 0.36477 0.37810 0.39739 0.49956 0.54070 0.58214 0.93524 RFO step: Lambda=-2.17469748D-07. 1 2 0.00041971 0.00000014 0.00000014 0.00000011 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 R34 R35 R36 R37 R38 R39 R40 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.82428 2.71309 2.74015 1.87441 2.34816 2.98519 2.95824 2.95096 2.93634 2.98102 2.88730 2.09734 2.90624 2.09120 2.09511 2.92323 2.08909 2.09604 2.87125 2.82215 2.09187 2.08578 2.57640 2.87624 2.56752 2.93611 2.09201 2.09101 2.09109 2.09107 2.08431 2.09898 2.08892 2.83158 2.83697 2.07334 2.07234 2.08945 2.08378 2.08855 1.87900 1.89212 1.93212 1.91825 1.89548 1.93992 1.85950 1.91725 1.97026 1.94184 1.87565 1.91831 1.85973 1.89427 1.99367 1.90116 1.91509 1.86752 1.91688 1.86456 1.97639 1.91025 1.89542 1.90606 1.91333 1.85869 1.89230 1.91101 1.83324 1.99049 1.88725 1.94233 1.90846 1.91028 1.90317 1.91048 1.95429 1.87661 2.03485 1.91979 2.32313 2.01632 2.12553 2.14133 1.94328 1.91043 1.92825 1.91002 1.90812 1.86191 1.93428 1.93135 1.95110 1.88293 1.87351 1.88812 1.94415 1.91455 1.92344 1.88886 1.92922 1.86143 1.89883 2.27942 2.10489 2.13206 1.89150 2.25899 2.12391 2.12296 2.03632 1.92761 1.95088 1.93347 1.89145 1.85734 1.90015 -1.94984 2.15178 0.06445 3.11458 -0.06173 -1.06708 1.06674 -3.04590 -0.88398 -3.05025 1.16151 1.26569 -0.90058 -2.97201 -2.91969 1.19723 -0.87420 0.85199 -1.23467 3.01301 -1.28509 2.91143 0.87593 2.90980 0.82314 -1.21237 0.94719 -1.18383 3.07680 3.09227 0.96125 -1.06130 -1.13737 3.01480 0.99225 1.06870 -3.12637 -1.02057 -1.01312 1.07500 -3.10239 -3.11605 -1.02794 1.07786 0.92420 -1.16847 3.06627 3.10333 1.01066 -1.03778 -1.13066 3.05985 1.01141 0.91848 -2.22442 -1.27692 1.86337 2.97870 -0.16420 -2.87298 1.28668 -0.85404 -0.76750 -2.89102 1.25144 1.25015 -0.87337 -3.01410 -0.95456 -3.06863 1.16923 1.17880 -0.93528 -2.98060 -3.07414 1.09497 -0.95035 3.00000 -0.04473 -1.26539 1.97306 0.93368 -2.11105 -0.96021 2.05658 1.13233 -2.13406 -3.07151 -0.05471 0.00787 3.13953 -3.01500 0.11666 -0.91367 1.17723 -3.06159 2.22924 -1.96305 0.08132 0.01125 -3.13022 -3.13174 0.00998 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0.00032 0.00005 0.00010 0.00001 0.00005 -0.00044 0.00038 -0.00011 -0.00014 -0.00010 -0.00013 -0.00016 -0.00012 -0.00015 -0.00011 -0.00008 -0.00011 -0.00018 -0.00034 -0.00008 -0.00024 0.00046 0.00070 0.00039 0.00034 0.00058 0.00027 2.82312 2.71409 2.74058 1.87442 2.34795 2.98524 2.95821 2.95096 2.93628 2.98084 2.88734 2.09734 2.90637 2.09121 2.09512 2.92321 2.08908 2.09605 2.87136 2.82212 2.09187 2.08579 2.57642 2.87629 2.56752 2.93612 2.09201 2.09101 2.09110 2.09109 2.08431 2.09898 2.08892 2.83142 2.83699 2.07335 2.07234 2.08948 2.08375 2.08852 1.87901 1.89196 1.93211 1.91824 1.89554 1.93999 1.85943 1.91721 1.97037 1.94189 1.87556 1.91837 1.85969 1.89415 1.99380 1.90112 1.91510 1.86743 1.91685 1.86457 1.97633 1.91025 1.89540 1.90614 1.91331 1.85873 1.89253 1.91134 1.83353 1.99024 1.88673 1.94231 1.90857 1.91048 1.90316 1.91040 1.95419 1.87651 2.03505 1.91967 2.32312 2.01637 2.12550 2.14131 1.94330 1.91039 1.92821 1.91004 1.90813 1.86193 1.93431 1.93137 1.95111 1.88289 1.87348 1.88810 1.94426 1.91445 1.92338 1.88890 1.92922 1.86143 1.89890 2.27948 2.10476 2.13181 1.89123 2.25951 2.12389 2.12296 2.03634 1.92757 1.95068 1.93354 1.89139 1.85727 1.90046 -1.94916 2.15242 0.06479 3.11458 -0.06185 -1.06755 1.06669 -3.04656 -0.88387 -3.05034 1.16159 1.26588 -0.90060 -2.97186 -2.91952 1.19719 -0.87407 0.85187 -1.23474 3.01295 -1.28524 2.91134 0.87584 2.90970 0.82310 -1.21240 0.94738 -1.18370 3.07690 3.09249 0.96142 -1.06117 -1.13722 3.01489 0.99231 1.06881 -3.12627 -1.02046 -1.01300 1.07511 -3.10227 -3.11595 -1.02784 1.07797 0.92396 -1.16879 3.06598 3.10329 1.01054 -1.03787 -1.13083 3.05961 1.01119 0.91819 -2.22440 -1.27744 1.86315 2.97825 -0.16433 -2.87322 1.28609 -0.85375 -0.76777 -2.89165 1.25170 1.24983 -0.87405 -3.01389 -0.95467 -3.06875 1.16913 1.17870 -0.93539 -2.98069 -3.07416 1.09494 -0.95036 3.00009 -0.04520 -1.26514 1.97276 0.93323 -2.11206 -0.95984 2.05766 1.13295 -2.13273 -3.07114 -0.05364 0.00825 3.13980 -3.01531 0.11624 -0.91331 1.17764 -3.06127 2.22929 -1.96295 0.08132 0.01130 -3.13066 -3.13136 0.00987 0.90172 -1.20428 3.04635 3.01602 0.91001 -1.12254 -1.23370 2.94348 0.91093 0.03400 3.13739 -3.09874 0.00465 2.02641 -0.08067 -2.20346 -1.12623 3.04987 0.92709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000018 0.002250 0.000420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.559706e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 18 8 16 8 33 16 5 6 7 13 9 11 19 8 20 21 12 22 23 10 10 24 25 15 14 17 14 26 27 28 29 30 31 32 16 18 34 35 36 37 38 1.4945 1.4357 1.45 0.9919 1.2426 1.5797 1.5654 1.5616 1.5538 1.5775 1.5279 1.1099 1.5379 1.1066 1.1087 1.5469 1.1055 1.1092 1.5194 1.4934 1.107 1.1037 1.3634 1.522 1.3587 1.5537 1.107 1.1065 1.1066 1.1065 1.103 1.1107 1.1054 1.4984 1.5013 1.0972 1.0966 1.1057 1.1027 1.1052 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 8 8 5 5 5 6 6 7 4 4 4 9 9 11 4 4 4 8 8 20 4 4 4 12 12 22 1 1 1 2 2 6 5 5 5 10 10 24 8 8 9 5 5 14 7 7 7 14 14 26 4 4 4 28 28 29 11 11 11 12 12 31 10 10 16 1 1 3 11 11 34 15 15 15 36 36 37 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 16 33 6 7 13 7 13 13 9 11 19 11 19 19 8 20 21 20 21 21 12 22 23 22 23 23 2 6 10 6 10 10 10 24 25 24 25 25 9 15 15 14 17 17 14 26 27 26 27 27 28 29 30 29 30 30 12 31 32 31 32 32 16 18 18 3 15 15 34 35 35 36 37 38 37 38 38 107.6589 108.4103 110.7021 109.9079 108.6028 111.1495 106.5416 109.8503 112.8875 111.2591 107.4669 109.9109 106.5545 108.5334 114.2289 108.9283 109.7266 107.0009 109.8293 106.8317 113.2391 109.4492 108.5998 109.2093 109.6257 106.4951 108.4208 109.493 105.0367 114.0465 108.1312 111.2875 109.3467 109.4511 109.0435 109.4627 111.9725 107.522 116.5883 109.996 133.1058 115.5268 121.7837 122.6894 111.3416 109.4596 110.4805 109.436 109.3271 106.6798 110.8258 110.6583 111.7898 107.8838 107.3443 108.1811 111.3918 109.6958 110.2048 108.2238 110.536 106.652 108.7949 130.6011 120.6016 122.1583 108.3752 129.4306 121.6913 121.6364 116.6723 110.4437 111.7771 110.7799 108.3724 106.418 108.8705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 16 16 16 8 8 33 33 33 6 6 6 7 7 7 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 7 7 7 4 4 4 11 11 11 19 19 19 4 4 9 9 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 2 2 6 6 5 5 24 24 25 25 8 8 9 9 5 5 5 17 17 17 5 5 14 14 7 7 7 26 26 26 27 27 27 10 10 18 18 10 10 10 16 16 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 8 8 8 16 16 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 14 14 14 14 14 14 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 2 6 10 3 15 1 6 10 9 11 19 9 11 19 9 11 19 8 20 21 8 20 21 8 20 21 12 22 23 12 22 23 12 22 23 28 29 30 28 29 30 28 29 30 10 24 25 10 24 25 10 24 25 14 17 14 17 14 17 1 2 10 1 2 10 1 2 10 14 26 27 14 26 27 14 26 27 9 15 9 15 9 15 8 15 8 15 8 15 16 18 16 18 12 31 32 12 31 32 34 35 34 35 11 31 32 11 31 32 11 31 32 1 3 1 3 36 37 38 36 37 -111.7177 123.288 3.6928 178.452 -3.5369 -61.1393 61.1198 -174.5174 -50.6483 -174.7665 66.5495 72.5187 -51.5994 -170.2834 -167.2859 68.596 -50.088 48.8155 -70.7413 172.6327 -73.6303 166.8129 50.1869 166.7194 47.1625 -69.4634 54.27 -67.8283 176.2879 177.174 55.0757 -60.8082 -65.1662 172.7355 56.8516 61.2323 -179.1278 -58.4741 -58.0472 61.5927 -177.7536 -178.5366 -58.8966 61.7571 52.9526 -66.9486 175.6846 177.8079 57.9066 -59.4602 -64.7823 175.3165 57.9497 52.6249 -127.4498 -73.1623 106.763 170.667 -9.4077 -164.6095 73.7216 -48.9332 -43.9744 -165.6433 71.7019 71.6284 -50.0404 -172.6952 -54.6921 -175.8197 66.9919 67.54 -53.5876 -170.7759 -176.135 62.7373 -54.451 171.8876 -2.5628 -72.5015 113.0481 53.4961 -120.9543 -55.0162 117.8334 64.8779 -122.2724 -175.9844 -3.1347 0.4508 179.8817 -172.7465 6.6844 -52.3494 67.4502 -175.4164 127.7261 -112.4743 4.6591 0.6448 -179.3482 -179.4354 0.5717 51.6727 -68.9945 174.5502 172.8141 52.1469 -64.3083 -70.6791 168.6537 52.1984 1.9582 179.7782 -177.5398 0.2802 116.0782 -4.6624 -126.2711 -64.5477 174.7117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:17,18,13,12,14,7,9,6,11,15,5,10,16,4,8,3,2,1/CRV:1.3,9.3,10.3,12.3,13.3,16.1/rA:38OOO1CCCCCCC3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s6;s5;s8s9;s5;s7;s4;s11s12;s10;s1s3s15;s11;s15;s5;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s13;s14;s14;s2;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282718 0.000000 2.251160 4.172663 0.000000 3.828842 3.171752 5.783654 0.000000 4.205000 3.715534 5.723255 1.564850 0.000000 2.452845 2.449692 4.535477 1.557327 2.572230 0.000000 4.522799 3.044640 6.601309 1.545475 2.551199 2.532700 0.000000 1.466991 1.414011 3.469751 2.550578 2.945747 1.515335 3.136517 0.000000 3.740417 3.128067 4.944674 2.609842 1.550434 3.028517 3.169575 2.556723 0.000000 2.369254 2.403530 3.496497 2.958289 2.476557 2.553026 3.676026 1.533601 1.476172 0.000000 5.673594 4.840644 7.172663 2.529266 1.517060 3.907911 2.924666 4.336979 2.487551 3.792503 0.000000 5.939551 4.392178 7.907728 2.558395 2.987175 3.915524 1.531771 4.501494 3.739031 4.686543 2.514408 0.000000 4.900184 4.576028 6.808924 1.539959 2.522117 2.491706 2.534288 3.853191 3.926621 4.306005 3.043040 3.078635 0.000000 6.208091 4.827797 7.889686 2.995265 2.558878 4.420906 2.545346 4.757830 3.135272 4.431490 1.505701 1.535063 3.642136 0.000000 2.357140 3.221631 2.487639 4.185740 3.638408 3.507198 4.996194 2.356161 2.594683 1.344180 4.943789 6.028565 5.406085 5.695951 0.000000 1.422056 3.177819 1.193759 4.657007 4.569236 3.507924 5.458660 2.354821 3.785907 2.322033 6.011263 6.730975 5.771254 6.697274 1.503894 0.000000 6.661005 6.083061 7.955699 3.620215 2.492813 4.942698 4.193053 5.431712 3.431263 4.721601 1.334555 3.620667 3.736159 2.492145 5.697002 6.848968 0.000000 3.746869 4.582755 3.104657 5.365298 4.483708 4.883060 6.197660 3.811941 3.329871 2.562274 5.575174 7.034796 6.516061 6.426344 1.474056 2.581169 6.084309 0.000000 4.296270 4.381542 5.562229 2.178301 1.119271 2.831897 3.497794 3.314686 2.166147 2.748519 2.166202 3.964522 2.654195 3.501013 3.610295 4.502909 2.602527 4.308966 0.000000 2.567807 3.360123 4.337141 2.203449 2.922437 1.109740 3.490752 2.149200 3.508797 2.913104 4.316251 4.740922 2.621547 5.112006 3.567516 3.445312 5.126241 4.835980 2.736951 0.000000 2.815535 2.632405 5.018082 2.196162 3.529120 1.107569 2.698007 2.164875 4.014413 3.501864 4.709592 4.164191 2.801096 4.993735 4.391689 4.114026 5.789132 5.825762 3.855927 1.759512 0.000000 4.135964 2.263088 6.128701 2.180919 2.844315 2.717857 1.111420 2.745387 2.873053 3.240878 3.355714 2.179757 3.490995 2.867786 4.522861 4.993698 4.688857 5.718259 3.864891 3.787650 2.929044 0.000000 4.769140 3.318896 6.972818 2.185722 3.515030 2.770336 1.105754 3.555414 4.170927 4.437724 3.933392 2.169199 2.758077 3.496263 5.691887 5.902854 5.137403 6.998868 4.335436 3.712465 2.473093 1.761438 0.000000 4.182767 2.931107 5.508494 2.932764 2.200673 3.473482 2.908070 2.891623 1.115374 2.121646 2.698683 3.333152 4.354539 2.767377 3.257116 4.352087 3.805811 3.995561 3.100213 4.204526 4.274267 2.339453 3.920504 0.000000 4.509341 4.123189 5.302584 3.557150 2.189156 4.026471 4.164780 3.516037 1.108599 2.152779 2.733580 4.483574 4.699581 3.543646 2.822567 4.238732 3.303790 3.034687 2.475620 4.333077 5.060723 3.896384 5.208570 1.775309 0.000000 6.549019 4.719852 8.538855 3.509850 3.975139 4.698749 2.170309 5.125484 4.471439 5.377264 3.463198 1.106980 4.086497 2.172963 6.709629 7.375391 4.532954 7.718962 5.007102 5.625014 4.800307 2.472602 2.511353 3.831243 5.206137 0.000000 6.546624 5.210468 8.563696 2.874773 3.450572 4.291180 2.174587 5.166811 4.516252 5.436827 2.860231 1.108087 2.798362 2.172126 6.762662 7.404902 3.695751 7.781879 4.231682 4.965099 4.442154 3.092319 2.471347 4.292192 5.220007 1.767721 0.000000 4.904398 5.068664 6.591151 2.200478 2.795035 2.734281 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0.000000 7.309973 5.913954 8.961732 3.979921 3.508907 5.464343 3.496024 5.862991 4.127510 5.486545 2.166737 2.173883 4.356445 1.107999 6.716331 7.772053 2.626876 7.341708 4.316640 6.104223 5.999846 3.880917 4.321039 3.756981 4.358925 2.533172 2.451085 5.096529 5.026138 3.671793 1.765067 0.000000 2.260012 0.987647 4.095290 3.890697 4.607032 2.909011 3.738910 1.986459 4.078749 3.180927 5.772616 5.151448 5.159732 5.735903 3.748205 3.305808 7.013311 5.122064 5.193547 3.715869 2.777502 3.022510 3.758265 3.911229 5.053041 5.403382 5.906165 5.617747 5.197776 5.990132 5.466382 6.811459 0.000000 6.669241 6.458212 7.760574 3.973718 2.762791 5.096062 4.857580 5.600248 3.691497 4.802168 2.132788 4.517485 3.951830 3.496414 5.592118 6.729987 1.078370 5.848359 2.411232 5.050933 6.015518 5.356984 5.770114 4.321167 3.418679 5.496827 4.537979 3.815575 5.019207 3.516172 4.077023 3.704672 7.359191 0.000000 7.691023 6.959116 8.998466 4.513757 3.499061 5.920435 4.857501 6.418241 4.345140 5.708051 2.130501 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13242 0.85918 0.95073 0.90826 1.00636 1.15010 1.26297 0.18211 0.34492 0.45818 1.13224 0.85952 0.93700 0.90049 1.25518 1.11239 1.11202 0.44841 0.31276 0.34974 1.13245 0.85920 0.97809 0.81884 1.09058 1.29235 1.02997 0.18876 0.42069 0.34549 1.17436 0.81396 0.72048 0.51707 0.85456 0.84669 0.87302 -0.03905 -0.07315 -0.07831 1.17431 0.81389 0.71699 0.69500 0.86430 0.87680 0.88514 0.06709 0.10106 0.14866 1.17426 0.81404 0.72186 0.65671 0.87135 0.91605 0.89455 0.06653 0.23452 0.19783 1.17425 0.81414 0.71825 0.65774 0.88252 0.89675 0.89596 0.09170 0.19626 0.17118 1.17451 0.81369 0.75653 0.53802 0.77692 0.90103 0.79590 0.04801 0.11610 0.09618 1.17420 0.81403 0.71845 0.69851 0.86881 0.92829 0.90410 0.13964 0.26887 0.17070 1.17437 0.81371 0.75852 0.35786 0.93970 0.88999 0.75764 -0.16108 -0.17579 0.16912 1.17443 0.81391 0.75957 0.32016 0.86653 0.86016 0.84516 -0.18398 -0.02192 -0.10553 1.17427 0.81422 0.72161 0.62986 0.88816 0.85735 0.92140 0.13378 0.07635 0.22252 1.17421 0.81421 0.72402 0.71535 0.91987 0.92455 0.88333 0.21747 0.24960 0.17661 1.17423 0.81415 0.72080 0.67804 0.91493 0.87873 0.89421 0.22124 0.12761 0.18093 1.17431 0.81385 0.74467 0.48943 0.90844 0.90036 0.80675 -0.01873 -0.00529 0.23186 1.17459 0.81377 0.80400 0.25074 0.87904 0.83699 0.75811 0.07702 0.18040 0.14823 1.17435 0.81413 0.74638 0.64980 0.91236 0.87072 0.87489 0.30652 0.20774 0.29167 1.17413 0.81431 0.72267 0.71128 0.94017 0.88335 0.93654 0.22642 0.16350 0.23042 0.51235 0.24514 0.50878 0.24372 0.51086 0.25583 0.51019 0.22030 0.51559 0.27829 0.50541 0.23281 0.51078 0.23761 0.51505 0.27333 0.51565 0.26809 0.51582 0.26617 0.51540 0.26303 0.51465 0.24223 0.51270 0.27198 0.51314 0.26275 0.47496 0.14628 0.52245 0.24144 0.52173 0.24428 0.50685 0.24289 0.51005 0.26134 0.50665 0.23415 4.1515 -1.0416 0.5832 4.3197 -127.5360 -100.2292 -107.2963 5.6722 -3.3520 1.1077 -15.8489 11.4580 4.3909 5.6722 -3.3520 1.1077 77.3903 14.1873 8.8816 -26.5320 -21.1190 32.1273 -16.2663 -1.0687 8.1080 -6.0475 -4461.1394 -1261.3476 -635.8122 37.0448 -27.1634 -13.5182 52.5613 39.0071 23.1230 -841.6372 -764.0137 -312.8885 26.2086 -25.6729 -8.5625 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 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:17,18,13,12,14,7,9,6,11,15,5,10,16,4,8,3,2,1/CRV:1.3,9.3,10.3,12.3,13.3,16.1/rA:38OOO1CCCCCCC3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s6;s5;s8s9;s5;s7;s4;s11s12;s10;s1s3s15;s11;s15;s5;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s13;s14;s14;s2;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388690 0.000000 2.346143 4.386933 0.000000 3.883095 3.226631 5.837831 0.000000 4.275287 3.742400 5.759203 1.579696 0.000000 2.476457 2.507017 4.577833 1.565433 2.587356 0.000000 4.647209 3.153673 6.778830 1.561581 2.571755 2.579363 0.000000 1.494547 1.450025 3.554534 2.606104 3.001871 1.537918 3.248722 0.000000 3.783775 3.088750 4.988687 2.631020 1.577489 3.016864 3.226644 2.563211 0.000000 2.391759 2.404656 3.535589 2.974965 2.505926 2.523975 3.764170 1.519399 1.493415 0.000000 5.763335 4.883085 7.224881 2.565185 1.527892 3.942735 2.947970 4.413390 2.542553 3.849175 0.000000 6.078435 4.504972 8.085711 2.595710 3.017281 3.973308 1.546907 4.626431 3.827495 4.798498 2.540822 0.000000 4.922009 4.650177 6.789706 1.553844 2.544785 2.500019 2.549674 3.900766 3.960612 4.308031 3.095053 3.114343 0.000000 6.328399 4.885265 8.024284 3.032752 2.579795 4.465271 2.560538 4.855696 3.210927 4.526480 1.522040 1.553724 3.697737 0.000000 2.379665 3.295606 2.480812 4.188144 3.643951 3.472057 5.100855 2.363065 2.621405 1.363370 4.977032 6.150586 5.361142 5.796451 0.000000 1.435705 3.295584 1.242593 4.662158 4.581960 3.481385 5.568315 2.365742 3.806209 2.328169 6.047129 6.852606 5.720359 6.794598 1.498409 0.000000 6.751920 6.141226 7.965929 3.674312 2.523346 4.992448 4.235667 5.517282 3.500630 4.780335 1.358675 3.659462 3.801104 2.529101 5.709883 6.865699 0.000000 3.796917 4.679020 3.069926 5.362361 4.468936 4.856478 6.307394 3.843444 3.363771 2.603188 5.580441 7.156863 6.449063 6.521569 1.501259 2.605627 6.045522 0.000000 4.350280 4.407573 5.534422 2.186260 1.109864 2.848423 3.509524 3.358736 2.172089 2.746760 2.155057 3.974989 2.662673 3.504323 3.558685 4.470166 2.604616 4.216168 0.000000 2.555279 3.406232 4.286260 2.190675 2.902315 1.106613 3.517772 2.141262 3.459354 2.829570 4.314171 4.771497 2.606897 5.125595 3.443913 3.338330 5.133746 4.708038 2.721498 0.000000 2.822710 2.709533 5.080655 2.202588 3.545706 1.108687 2.743945 2.179716 4.007219 3.478568 4.749992 4.225545 2.809155 5.042851 4.366864 4.093317 5.845686 5.813721 3.872677 1.778847 0.000000 4.308478 2.386220 6.392327 2.193240 2.865849 2.774548 1.105501 2.884884 2.935121 3.371157 3.365116 2.177239 3.504799 2.856709 4.698834 5.179409 4.721733 5.909569 3.885852 3.829145 2.980071 0.000000 4.884096 3.460319 7.156560 2.184883 3.527884 2.809052 1.109177 3.662250 4.220370 4.513408 3.954803 2.185355 2.743920 3.518167 5.786506 6.006001 5.173950 7.101978 4.337123 3.737917 2.518920 1.774465 0.000000 4.201974 2.834560 5.584698 2.928140 2.208359 3.427013 2.947051 2.862622 1.106968 2.134786 2.764641 3.434580 4.377445 2.866781 3.315942 4.387407 3.896017 4.092012 3.090786 4.130092 4.231773 2.370326 3.955643 0.000000 4.547161 4.071909 5.315557 3.570360 2.200672 4.012482 4.205811 3.515420 1.103748 2.163805 2.769591 4.552922 4.726576 3.601750 2.838729 4.249709 3.358716 3.052226 2.474305 4.279239 5.050051 3.941674 5.244988 1.783073 0.000000 6.702672 4.839423 8.764483 3.542069 4.004916 4.756057 2.181621 5.255540 4.563676 5.504899 3.488661 1.107044 4.118342 2.187306 6.866347 7.532096 4.572385 7.888575 5.018659 5.658644 4.862004 2.466082 2.533388 3.942805 5.282178 0.000000 6.666204 5.332661 8.694113 2.911058 3.465651 4.349349 2.194329 5.283322 4.586609 5.521154 2.871510 1.106514 2.835495 2.185502 6.839174 7.485274 3.711676 7.844154 4.223526 4.994261 4.513914 3.095230 2.495425 4.377155 5.269671 1.775697 0.000000 4.874735 5.113494 6.473318 2.204883 2.798052 2.721231 3.521703 4.091399 4.188338 4.367191 3.521387 4.122672 1.106560 4.456225 5.199663 5.511686 3.957012 6.177385 2.453085 2.355585 3.172145 4.362534 3.760981 4.839517 4.819939 5.167013 3.848924 0.000000 5.143484 4.854346 7.163035 2.202741 3.522354 2.749065 2.789489 4.249560 4.805932 4.974626 4.080741 3.487006 1.106548 4.423672 6.014786 6.143940 4.843690 7.225711 3.705294 2.917150 2.602229 3.767296 2.521068 5.107475 5.672329 4.319032 3.097396 1.789121 0.000000 5.906831 5.408879 7.724039 2.214346 2.788182 3.489327 2.828470 4.772515 4.320299 4.977953 2.750314 2.797824 1.102968 3.263010 6.085871 6.622978 3.245911 7.047767 2.965690 3.647418 3.826560 3.863210 3.124201 4.653165 4.949536 3.815788 2.235304 1.780085 1.789587 0.000000 6.190381 4.528782 7.793348 3.474965 2.900987 4.681227 2.858461 4.719332 2.945178 4.273483 2.165613 2.174211 4.472281 1.110735 5.512504 6.570509 3.198945 6.179280 3.910143 5.439908 5.286038 2.709738 3.863135 2.285462 3.278652 2.449824 3.082876 5.207773 5.173162 4.222125 0.000000 7.424262 5.971904 9.075752 4.022440 3.520461 5.511811 3.519856 5.956908 4.189269 5.568651 2.168114 2.200222 4.425662 1.105411 6.798227 7.854410 2.641241 7.409775 4.307526 6.118126 6.059340 3.872396 4.357537 3.851530 4.401082 2.561233 2.482410 5.158949 5.126890 3.758641 1.777456 0.000000 2.570172 0.991895 4.708603 3.596013 4.429615 2.700612 3.396660 1.998724 3.997376 3.267476 5.563029 4.839308 4.847186 5.480263 4.058357 3.743393 6.843901 5.494899 5.066367 3.599782 2.486881 2.741197 3.378579 3.747411 5.017780 5.088731 5.576567 5.349505 4.825033 5.672505 5.210317 6.550403 0.000000 6.700668 6.478387 7.675070 3.993142 2.764084 5.102497 4.879564 5.636019 3.724321 4.806040 2.148489 4.548556 3.978228 3.536324 5.528618 6.669530 1.097163 5.718889 2.381057 5.010825 6.028588 5.376050 5.780513 4.376521 3.447606 5.532979 4.545606 3.822332 5.064524 3.560855 4.143222 3.736431 7.192343 0.000000 7.793355 7.013361 9.028765 4.570904 3.533249 5.977896 4.887064 6.509933 4.417765 5.778167 2.147478 3.992965 4.601013 2.777739 6.726774 7.919831 1.096634 6.996076 3.699154 6.175555 6.768482 5.381206 5.790488 4.643481 4.207954 4.751305 3.943320 4.841386 5.569244 3.857814 3.459658 2.427064 7.706440 1.867234 0.000000 4.207370 4.994967 3.141770 6.205759 5.374688 5.617328 6.999183 4.404471 4.097215 3.284349 6.447452 7.875468 7.393652 7.246819 2.153115 2.934638 6.971415 1.105687 5.241883 5.564913 6.493173 6.459674 7.770924 4.620414 3.788624 8.509786 8.646307 7.187204 8.121952 8.011601 6.768740 8.136788 5.786636 6.713437 7.877907 0.000000 4.542291 5.021499 4.142252 5.311777 4.152366 5.130328 6.203385 4.252517 3.033407 2.798896 5.020247 6.830859 6.382627 5.986271 2.167492 3.533800 5.346413 1.102691 3.924732 5.050882 6.165948 5.841597 7.113508 3.758271 2.390745 7.565802 7.517550 6.155916 7.269046 6.822124 5.626660 6.774911 5.926146 5.033043 6.218810 1.790825 0.000000 4.146399 5.452051 3.007841 5.841851 4.983935 5.250788 6.966281 4.425936 4.141105 3.337185 6.131450 7.840858 6.731494 7.228782 2.156983 2.861124 6.447211 1.105211 4.498229 4.869618 6.197441 6.692064 7.711891 5.000669 3.818542 8.654080 8.423670 6.283177 7.501074 7.359864 7.010547 8.095411 6.186786 5.946376 7.423716 1.770543 1.796038 0.000000 0.7899003 0.2961406 0.2571933 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= 215 215 216 216 216 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10248 LenP2D= 33988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.56D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.762281902222 -807.791888807502 -0.029606905281 -808.066313550452 -0.274424742950 -808.025559071543 0.040754478909 -808.182805590919 -0.157246519376 -808.195081895286 -0.012276304368 -808.196184515562 -0.001102620275 -808.196561561683 -0.000377046122 -808.196570239483 -0.000008677800 -808.196714556331 -0.000144316848 -808.196714567336 -0.000000011005 -808.196715087247 -0.000000519912 -808.196715184322 -0.000000097074 -808.196715253464 -0.000000069142 -808.196715255652 -0.000000002188 -808.196715255770 -0.000000000118 -808.196715255786 -0.000000000015 -808.196715255805 -0.000000000019 -808.196715256 18 8.050101552837e+02 -4.746728669907e+03 1.702277573084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63331221e+00 -4.09786559e-01 2.29454367e-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 33 34 35 36 37 38 8 8 8 6 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 1 1 1 1 1 1 1 0.002551980 0.011429734 -0.007869032 0.011524566 0.008655223 0.032339264 -0.077719684 -0.010478869 -0.012866057 -0.006000240 0.006318052 -0.004359914 0.002314596 -0.002251659 -0.007275089 0.002961258 0.000194794 -0.010619871 -0.002872224 0.001083189 0.008895634 -0.012816225 -0.007462731 -0.010918602 -0.000847991 -0.008800503 0.012485907 0.010535866 0.016482937 -0.002220710 -0.005696947 0.008291403 0.003505422 0.007262559 0.008224784 0.003303447 0.006445234 -0.001534309 0.001456684 0.006615895 -0.004057603 0.007356686 -0.016861185 0.005697910 -0.006195865 0.066014437 0.001568110 0.011270188 0.008900368 -0.015208220 -0.009949806 -0.005683924 -0.016644872 0.001531043 0.002504930 0.001287615 0.005165837 0.000440540 -0.003647751 0.002272970 -0.000126260 -0.000138291 0.002860899 0.003569391 0.000240973 -0.002692730 -0.000436592 0.001297546 -0.002248568 -0.000901497 0.000039159 -0.004395568 0.000071082 0.002062952 -0.000879818 -0.000008186 0.000037529 0.000559631 0.000059040 -0.001044637 0.000248447 -0.004643048 -0.003582652 -0.005107580 -0.000727480 0.007908939 -0.000031341 0.003529252 -0.001852297 -0.000551565 -0.000534980 0.002424523 0.000939414 -0.001596802 -0.001258754 -0.001636369 -0.000747528 0.000764387 -0.003202127 -0.010296907 -0.002651964 -0.010481253 0.012300451 -0.001873588 0.007120952 -0.001072104 -0.001449903 0.002335183 0.002916747 -0.002147889 0.000228611 -0.000928390 0.002076735 -0.000374352 0.077719684 0.011773549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.210645126983 -808.210676090482 -0.000030963499 -808.210673935753 0.000002154729 -808.210919083581 -0.000245147828 -808.210919350212 -0.000000266631 -808.210919567104 -0.000000216891 -808.210919738956 -0.000000171852 -808.210919808937 -0.000000069981 -808.210919810770 -0.000000001834 -808.210919810894 -0.000000000123 -808.210919810934 -0.000000000040 -808.210919810909 0.000000000025 -808.210919811 12 8.041821148480e+02 -4.714575852745e+03 1.686623911401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796442 -18.786036 -18.757917 -10.023326 -10.022955 -9.936089 -9.935116 -9.929365 -9.921999 -9.918859 -9.918094 -9.914589 -9.904569 -9.904073 -9.900546 -9.895843 -9.892890 -9.889618 -1.007736 -0.963204 -0.923504 -0.795340 -0.763156 -0.730765 -0.708253 -0.681495 -0.674005 -0.639491 -0.615277 -0.600073 -0.583447 -0.551552 -0.528680 -0.520447 -0.491790 -0.477142 -0.462327 -0.440089 -0.433713 -0.419656 -0.403498 -0.400311 -0.398345 -0.394207 -0.382005 -0.380044 -0.372709 -0.367676 -0.360897 -0.356193 -0.349094 -0.341497 -0.337621 -0.332866 -0.329767 -0.318898 -0.309352 -0.302722 -0.298663 -0.294473 -0.273125 -0.270216 -0.255368 -0.247200 -0.241771 -0.224334 -0.218999 -0.084739 -0.028360 0.019567 0.037735 0.056771 0.071940 0.076682 0.086049 0.096342 0.100036 0.104059 0.109617 0.112840 0.117531 0.125363 0.127311 0.128301 0.135744 0.140904 0.143599 0.149314 0.152100 0.158577 0.159625 0.170175 0.177337 0.178442 0.187381 0.192553 0.196995 0.198403 0.204964 0.213132 0.216976 0.219232 0.226576 0.230502 0.236165 0.242045 0.250758 0.256679 0.258173 0.272280 0.277862 0.292051 0.298731 0.304131 0.313891 0.317320 0.326716 0.334314 0.343939 0.350590 0.358238 0.359479 0.369673 0.379471 0.391723 0.395717 0.406165 0.415052 0.422270 0.433071 0.452795 0.454551 0.471236 0.474307 0.483914 0.491459 0.495818 0.504941 0.515880 0.521704 0.531705 0.547040 0.558015 0.567524 0.579371 0.588127 0.588993 0.626122 0.640176 0.655491 0.660572 0.675241 0.700804 0.729971 0.759972 0.767118 0.779081 0.798777 0.810087 0.829511 0.846998 0.856094 0.869103 0.874810 0.899928 0.903637 0.920225 0.928336 0.943187 0.972780 0.977089 0.987636 1.009373 1.045852 1.050642 1.063656 1.068071 1.084033 1.097119 1.118201 1.127249 1.135656 1.159519 1.165938 1.174058 1.185833 1.197761 1.209394 1.216173 1.251889 1.268026 1.274781 1.299931 1.310175 1.354470 1.385415 1.432558 1.449088 1.540085 1.693682 1.773885 1.817771 22.340725 22.444985 22.503778 22.536561 22.565514 22.612327 22.622480 22.645474 22.658563 22.671803 22.680283 22.689323 22.718478 22.726957 22.788564 41.526407 41.540955 41.579913 29.115052 29.116799 29.116865 15.959594 15.956091 15.951838 15.953669 15.960281 15.957182 15.955411 15.955947 15.955178 15.955890 15.956835 15.958050 15.956936 15.955358 15.955819 2.365417 2.599530 2.785012 1.403293 1.581971 1.469622 1.445534 1.537085 1.577961 1.446020 1.424934 1.581530 1.614078 1.333000 1.625272 1.622148 1.556673 1.445462 1.197321 1.314154 1.039067 1.181942 1.182605 1.243007 1.320855 1.259858 1.361390 1.265789 1.336966 1.491367 1.404557 1.254255 1.445727 1.353387 1.437485 1.504124 1.476001 1.382103 1.608567 1.317293 1.775289 1.332338 1.475964 1.372260 2.176476 2.420094 1.377130 2.239583 1.436765 1.912762 1.406941 1.990097 1.457624 2.111783 1.275336 1.190823 1.099405 1.353503 1.236514 1.202477 1.606113 1.206072 1.228764 1.543324 1.238856 1.468956 1.549372 1.375974 1.236763 1.350156 1.057771 1.277425 1.190574 1.257983 1.484440 1.304730 1.183287 1.292252 1.464898 1.737554 1.424113 1.424084 1.764849 1.614581 1.416503 1.337798 1.556551 1.231639 1.396638 1.691297 1.541061 1.627885 1.546618 1.498966 1.776415 1.455532 1.724647 1.736356 1.804626 2.121112 1.765514 2.073470 1.627273 1.877360 2.083832 1.856128 2.102393 1.918410 1.796183 2.583989 1.951027 2.230347 1.901892 2.431221 2.139721 2.084755 2.075081 2.101083 2.822611 2.127082 2.066741 2.161577 2.089757 2.043894 2.462272 2.118871 2.101453 2.274420 2.271225 2.063237 2.056038 2.423614 2.071065 1.927255 2.381369 2.144897 2.436080 2.391690 2.406578 2.740002 2.400444 2.287807 2.680469 2.669284 2.828114 2.922605 3.068182 2.828527 2.945579 3.076895 2.935979 2.947042 2.920679 2.976193 2.985686 2.983877 2.799868 2.595841 2.688661 2.824484 2.715823 2.728551 2.836329 2.877657 2.798630 2.763696 2.861827 2.979220 3.000099 2.758066 2.839594 2.816891 2.869707 2.780027 2.992532 2.777004 2.849858 2.950996 3.112789 2.968587 3.306574 5.081637 5.172062 5.339890 57.412425 57.406326 57.399070 57.408710 57.408370 57.405269 57.394895 57.401243 57.389635 57.394759 57.382812 57.390547 57.400936 57.398241 57.405571 105.849122 105.844310 105.838195 8.041821148480D+02 PT5588.700S 2017-10-31T19:47:24.000+01:00 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 33 34 35 36 37 38 O O O C 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 H H H H H H H -0.255229 -0.419745 -0.156415 0.390370 -0.343239 -0.547696 -0.498743 -0.016902 -0.685604 0.475946 0.671500 -0.439516 -0.799205 -0.604876 -0.045671 0.077118 -0.848566 -0.802795 0.242504 0.247506 0.233301 0.269512 0.206113 0.261775 0.251618 0.211624 0.216260 0.218013 0.221569 0.243124 0.215319 0.224109 0.378757 0.236113 0.233995 0.250255 0.228612 0.259191 0.00000 -9.93609 -9.93512 -9.92937 -9.92200 -9.91886 -9.91809 -9.91459 -9.90457 -9.90407 -9.90055 -9.89584 -9.89289 -9.88962 -1.00774 -0.96320 -0.92350 -0.79534 -0.76316 -0.73077 -0.70825 -0.68149 -0.67401 -0.63949 -0.61528 -0.60007 -0.58345 -0.55155 -0.52868 -0.52045 -0.49179 -0.47714 -0.46233 -0.44009 -0.43371 -0.41966 -0.40350 -0.40031 -0.39835 -0.39421 -0.38201 -0.38004 -0.37271 -0.36768 -0.36090 -0.35619 -0.34909 -0.34150 -0.33762 -0.33287 -0.32977 -0.31890 -0.30935 -0.30272 -0.29866 -0.29447 -0.27312 -0.27022 -0.25537 -0.24720 -0.24177 -0.22433 -0.21900 -0.08474 -0.02836 0.01957 0.03773 0.05677 0.07194 0.07668 0.08605 0.09634 0.10004 0.10406 0.10962 0.11284 0.11753 0.12536 0.12731 0.12830 0.13574 0.14090 0.14360 0.14931 0.15210 0.15858 0.15963 0.17018 0.17734 0.17844 0.18738 0.19255 0.19699 0.19840 0.20496 0.21313 0.21698 0.21923 0.22658 0.23050 0.23616 0.24205 0.25076 0.25668 0.25817 0.27228 0.27786 0.29205 0.29873 0.30413 0.31389 0.31732 0.32672 0.33431 0.34394 0.35059 0.35824 0.35948 0.36967 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13248 0.85913 0.95589 0.91381 1.00610 1.13366 1.25295 0.19851 0.33641 0.44674 1.13235 0.85940 0.94661 0.91410 1.33698 1.02258 1.08345 0.51084 0.24319 0.35496 1.13254 0.85912 0.98106 0.84323 1.05224 1.29764 1.02256 0.21205 0.43956 0.35855 1.17440 0.81396 0.71993 0.53235 0.84627 0.84197 0.86515 -0.04250 -0.05933 -0.06653 1.17435 0.81390 0.71688 0.70555 0.85788 0.87005 0.88195 0.06709 0.10352 0.14318 1.17429 0.81404 0.72200 0.66668 0.86566 0.91243 0.89023 0.06124 0.25531 0.19761 1.17428 0.81415 0.71892 0.66369 0.87346 0.89156 0.89684 0.09605 0.19184 0.17067 1.17457 0.81371 0.75208 0.56404 0.76710 0.90160 0.78257 0.05510 0.11201 0.07998 1.17423 0.81405 0.71934 0.69929 0.85686 0.92978 0.90145 0.13786 0.26100 0.16822 1.17440 0.81374 0.75751 0.38276 0.92796 0.88724 0.75979 -0.14246 -0.16338 0.17844 1.17448 0.81394 0.75935 0.34676 0.85934 0.85408 0.83278 -0.17908 -0.02255 -0.07439 1.17430 0.81422 0.72198 0.63686 0.88063 0.85136 0.92187 0.13178 0.07835 0.22205 1.17425 0.81423 0.72291 0.72302 0.91820 0.91780 0.87214 0.21996 0.24164 0.16728 1.17426 0.81416 0.72069 0.68520 0.91223 0.87028 0.89240 0.21257 0.12631 0.18262 1.17437 0.81386 0.74720 0.49367 0.89746 0.89746 0.79568 -0.00402 -0.02133 0.22497 1.17465 0.81383 0.80217 0.28233 0.86673 0.82167 0.75056 0.06749 0.16209 0.15601 1.17441 0.81417 0.74586 0.66233 0.90350 0.86089 0.86098 0.29983 0.20481 0.28419 1.17416 0.81432 0.72323 0.71650 0.93504 0.86886 0.93712 0.21739 0.16292 0.22475 0.51575 0.24897 0.50947 0.24373 0.51123 0.25450 0.51300 0.23321 0.51432 0.28577 0.50868 0.23026 0.51251 0.24266 0.51459 0.27424 0.51573 0.26711 0.51119 0.27606 0.51083 0.27440 0.51197 0.24629 0.51210 0.27426 0.51389 0.26394 0.48216 0.15477 0.51366 0.25795 0.51331 0.25957 0.50458 0.24177 0.51001 0.26870 0.50563 0.24442 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 33 34 35 36 37 38 O O O C 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 H H H H H H H -0.235691 -0.404467 -0.198547 0.374325 -0.334353 -0.559475 -0.491461 -0.002751 -0.662080 0.424008 0.635293 -0.433404 -0.771423 -0.590731 -0.019310 0.102477 -0.810960 -0.774286 0.235286 0.246792 0.234272 0.253794 0.199910 0.261064 0.244823 0.211174 0.217165 0.212745 0.214773 0.241743 0.213638 0.222169 0.363077 0.228393 0.227120 0.253650 0.221295 0.249952 0.00000 2.12591231e+00 -2.43253670e-01 1.31327056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4035 -0.6183 0.3338 5.4490 -131.3076 -98.7968 -108.7567 7.1831 -2.0548 1.1714 -18.3539 14.1569 4.1970 7.1831 -2.0548 1.1714 101.5336 21.8413 2.2853 -21.4505 -24.5101 32.2950 -10.1362 -0.9135 8.2867 -2.3778 -4591.7489 -1270.4196 -657.4718 21.8003 -71.0661 -16.2327 44.3607 27.9196 9.8073 -873.0765 -791.4663 -319.3467 6.7208 -22.4683 -4.7316 0 -808.2109198 4.834E-9 4.854E-5 -13.6456871,10.5252931,3.120394,5.3404266,-1.5276683,0.8708822 C01 [X(C15H20O3)] 2.1259123 -0.2432537 0.1313271 @ 0.000196512 0.000126255 0.000047321 0.000002194 -0.000014301 0.000110731 0.000040776 0.000030462 0.000009153 0.000021053 -0.000001098 -0.000007495 -0.000050693 0.000005616 0.000052729 0.000003188 0.000035602 0.000008381 -0.000008979 0.000003525 0.000007144 -0.000181462 -0.000012742 -0.000171337 0.000062588 0.000014893 -0.000056364 0.000043205 0.000027277 0.000008077 0.000001075 -0.000027459 -0.000001208 0.000012181 -0.000014250 -0.000004120 -0.000020475 0.000012767 0.000018030 0.000014783 0.000049416 -0.000013949 0.000025366 0.000021974 0.000042140 -0.000141822 -0.000264712 0.000026626 0.000006380 -0.000025779 -0.000002078 0.000027685 -0.000046279 -0.000082457 0.000006288 0.000007961 -0.000009068 -0.000005786 -0.000010128 0.000004358 -0.000007930 -0.000007321 0.000006592 -0.000005572 -0.000000010 -0.000001492 -0.000004515 0.000001550 0.000002161 -0.000010264 -0.000023223 0.000015217 0.000001328 -0.000004509 -0.000004604 -0.000005847 0.000007227 -0.000001794 -0.000008380 0.000012815 -0.000007334 -0.000003814 0.000012912 -0.000003256 -0.000007386 0.000008704 -0.000001562 -0.000002942 0.000009424 -0.000001132 0.000003894 -0.000010475 -0.000011425 0.000004719 0.000004840 -0.000013663 0.000008222 -0.000005301 -0.000005077 0.000001593 0.000024631 -0.000009019 0.000003808 0.000025969 -0.000014156 -0.000007391 -0.000016923 0.000008318 0.000005571 0.000025972 0.000030183 -0.000019153 0.000014715 0.000025425 228.1586999999999 AuxInfo=1/0/N:17,18,13,12,14,7,9,6,11,15,5,10,16,4,8,3,2,1/CRV:1.3,9.3,10.3,12.3,13.3,16.1/rA:38OOO1CCCCCCC3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s6;s5;s8s9;s5;s7;s4;s11s12;s10;s1s3s15;s11;s15;s5;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s13;s14;s14;s2;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000196319 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:17,18,13,12,14,7,9,6,11,15,5,10,16,4,8,3,2,1/CRV:1.3,9.3,10.3,12.3,13.3,16.1/rA:38OOO1CCCCCCC3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s6;s5;s8s9;s5;s7;s4;s11s12;s10;s1s3s15;s11;s15;s5;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s13;s14;s14;s2;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30734.inp" -scrdir="/scratch/" chk=000196319-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 000196319 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 16 16 16 12 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 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| 0.000263 0.000051 0.015630 0.002361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.458916e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1415.5588977188 220 512 220 67 67 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 38 38 38 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 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:17,18,13,12,14,7,9,6,11,15,5,10,16,4,8,3,2,1/CRV:1.3,9.3,10.3,12.3,13.3,16.1/rA:38OOO1CCCCCCC3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s6;s5;s8s9;s5;s7;s4;s11s12;s10;s1s3s15;s11;s15;s5;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s13;s14;s14;s2;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388689 0.000000 2.346143 4.386932 0.000000 3.883095 3.226631 5.837831 0.000000 4.275286 3.742401 5.759203 1.579696 0.000000 2.476457 2.507017 4.577833 1.565433 2.587356 0.000000 4.647210 3.153674 6.778830 1.561581 2.571755 2.579363 0.000000 1.494547 1.450025 3.554533 2.606105 3.001871 1.537919 3.248723 0.000000 3.783774 3.088750 4.988688 2.631020 1.577488 3.016864 3.226644 2.563211 0.000000 2.391759 2.404655 3.535589 2.974966 2.505927 2.523975 3.764170 1.519399 1.493416 0.000000 5.763335 4.883086 7.224881 2.565186 1.527892 3.942736 2.947970 4.413390 2.542553 3.849175 0.000000 6.078435 4.504972 8.085711 2.595710 3.017281 3.973308 1.546906 4.626432 3.827495 4.798498 2.540823 0.000000 4.922009 4.650178 6.789706 1.553843 2.544785 2.500019 2.549674 3.900766 3.960611 4.308032 3.095054 3.114344 0.000000 6.328399 4.885266 8.024285 3.032752 2.579796 4.465271 2.560538 4.855697 3.210927 4.526480 1.522041 1.553725 3.697738 0.000000 2.379664 3.295606 2.480812 4.188145 3.643951 3.472057 5.100855 2.363065 2.621405 1.363370 4.977033 6.150587 5.361142 5.796452 0.000000 1.435705 3.295583 1.242593 4.662158 4.581961 3.481385 5.568315 2.365742 3.806210 2.328169 6.047129 6.852607 5.720359 6.794598 1.498409 0.000000 6.751919 6.141225 7.965928 3.674311 2.523345 4.992447 4.235666 5.517282 3.500629 4.780335 1.358674 3.659462 3.801104 2.529101 5.709883 6.865699 0.000000 3.796917 4.679020 3.069926 5.362362 4.468937 4.856479 6.307395 3.843444 3.363772 2.603189 5.580441 7.156864 6.449064 6.521570 1.501259 2.605627 6.045522 0.000000 4.350280 4.407573 5.534422 2.186261 1.109865 2.848424 3.509525 3.358737 2.172088 2.746761 2.155058 3.974990 2.662674 3.504323 3.558685 4.470166 2.604616 4.216168 0.000000 2.555278 3.406232 4.286260 2.190675 2.902315 1.106613 3.517773 2.141262 3.459354 2.829570 4.314171 4.771497 2.606897 5.125596 3.443912 3.338330 5.133746 4.708038 2.721498 0.000000 2.822710 2.709533 5.080655 2.202588 3.545706 1.108687 2.743946 2.179717 4.007219 3.478568 4.749993 4.225545 2.809155 5.042852 4.366864 4.093317 5.845685 5.813721 3.872677 1.778847 0.000000 4.308477 2.386220 6.392327 2.193240 2.865849 2.774547 1.105501 2.884884 2.935122 3.371157 3.365117 2.177239 3.504798 2.856710 4.698835 5.179410 4.721732 5.909570 3.885853 3.829145 2.980071 0.000000 4.884096 3.460319 7.156560 2.184883 3.527884 2.809051 1.109178 3.662251 4.220370 4.513408 3.954803 2.185354 2.743920 3.518167 5.786506 6.006001 5.173950 7.101978 4.337123 3.737917 2.518921 1.774464 0.000000 4.201973 2.834559 5.584698 2.928140 2.208359 3.427013 2.947051 2.862622 1.106969 2.134786 2.764642 3.434581 4.377445 2.866781 3.315942 4.387407 3.896017 4.092012 3.090787 4.130092 4.231773 2.370326 3.955643 0.000000 4.547160 4.071908 5.315557 3.570360 2.200672 4.012481 4.205811 3.515420 1.103749 2.163806 2.769591 4.552923 4.726577 3.601750 2.838729 4.249709 3.358716 3.052226 2.474305 4.279239 5.050051 3.941675 5.244988 1.783074 0.000000 6.702672 4.839424 8.764483 3.542069 4.004916 4.756057 2.181621 5.255541 4.563677 5.504899 3.488661 1.107044 4.118342 2.187306 6.866347 7.532096 4.572385 7.888576 5.018659 5.658644 4.862005 2.466082 2.533389 3.942805 5.282179 0.000000 6.666204 5.332661 8.694113 2.911058 3.465651 4.349348 2.194328 5.283323 4.586609 5.521154 2.871510 1.106514 2.835495 2.185503 6.839174 7.485274 3.711676 7.844155 4.223527 4.994261 4.513914 3.095229 2.495425 4.377155 5.269671 1.775697 0.000000 4.874734 5.113494 6.473318 2.204883 2.798052 2.721231 3.521703 4.091400 4.188337 4.367192 3.521387 4.122672 1.106560 4.456226 5.199663 5.511686 3.957013 6.177386 2.453086 2.355585 3.172145 4.362533 3.760980 4.839517 4.819939 5.167013 3.848924 0.000000 5.143483 4.854347 7.163035 2.202741 3.522354 2.749065 2.789490 4.249561 4.805932 4.974627 4.080742 3.487007 1.106548 4.423673 6.014786 6.143941 4.843690 7.225712 3.705295 2.917150 2.602229 3.767296 2.521068 5.107476 5.672329 4.319032 3.097396 1.789121 0.000000 5.906831 5.408880 7.724039 2.214346 2.788182 3.489326 2.828470 4.772515 4.320299 4.977954 2.750315 2.797825 1.102968 3.263011 6.085871 6.622978 3.245911 7.047768 2.965691 3.647418 3.826560 3.863210 3.124201 4.653166 4.949536 3.815788 2.235304 1.780085 1.789587 0.000000 6.190380 4.528782 7.793347 3.474964 2.900987 4.681226 2.858460 4.719332 2.945177 4.273483 2.165613 2.174212 4.472281 1.110735 5.512504 6.570508 3.198944 6.179280 3.910143 5.439907 5.286038 2.709738 3.863135 2.285462 3.278652 2.449824 3.082877 5.207773 5.173163 4.222125 0.000000 7.424262 5.971905 9.075752 4.022440 3.520461 5.511811 3.519855 5.956909 4.189268 5.568651 2.168114 2.200223 4.425663 1.105410 6.798227 7.854410 2.641241 7.409775 4.307526 6.118127 6.059340 3.872396 4.357537 3.851530 4.401082 2.561234 2.482410 5.158950 5.126891 3.758642 1.777456 0.000000 2.570171 0.991896 4.708603 3.596013 4.429615 2.700611 3.396660 1.998724 3.997376 3.267475 5.563029 4.839309 4.847186 5.480264 4.058357 3.743393 6.843900 5.494899 5.066367 3.599782 2.486881 2.741197 3.378579 3.747410 5.017780 5.088732 5.576567 5.349505 4.825034 5.672505 5.210316 6.550404 0.000000 6.700668 6.478388 7.675070 3.993142 2.764084 5.102497 4.879564 5.636020 3.724321 4.806041 2.148488 4.548556 3.978228 3.536324 5.528619 6.669531 1.097162 5.718890 2.381057 5.010825 6.028588 5.376050 5.780513 4.376522 3.447607 5.532979 4.545606 3.822333 5.064524 3.560855 4.143221 3.736431 7.192343 0.000000 7.793355 7.013361 9.028764 4.570904 3.533248 5.977895 4.887064 6.509933 4.417765 5.778167 2.147477 3.992965 4.601013 2.777738 6.726774 7.919832 1.096634 6.996077 3.699154 6.175555 6.768482 5.381206 5.790488 4.643481 4.207954 4.751305 3.943320 4.841386 5.569245 3.857814 3.459658 2.427064 7.706440 1.867233 0.000000 4.207370 4.994966 3.141770 6.205760 5.374688 5.617328 6.999183 4.404471 4.097216 3.284350 6.447452 7.875469 7.393653 7.246819 2.153115 2.934638 6.971415 1.105687 5.241884 5.564913 6.493173 6.459675 7.770925 4.620414 3.788624 8.509787 8.646307 7.187204 8.121952 8.011601 6.768740 8.136788 5.786636 6.713438 7.877907 0.000000 4.542291 5.021499 4.142252 5.311777 4.152366 5.130328 6.203385 4.252516 3.033408 2.798897 5.020247 6.830859 6.382626 5.986271 2.167492 3.533800 5.346412 1.102692 3.924732 5.050882 6.165948 5.841597 7.113508 3.758271 2.390745 7.565802 7.517550 6.155916 7.269046 6.822124 5.626660 6.774910 5.926146 5.033043 6.218810 1.790826 0.000000 4.146399 5.452051 3.007842 5.841852 4.983935 5.250789 6.966282 4.425936 4.141105 3.337185 6.131451 7.840858 6.731494 7.228783 2.156983 2.861125 6.447210 1.105211 4.498229 4.869618 6.197442 6.692064 7.711892 5.000669 3.818541 8.654081 8.423670 6.283178 7.501074 7.359864 7.010547 8.095411 6.186786 5.946376 7.423716 1.770544 1.796038 0.000000 C15H20O3 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 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:17,18,13,12,14,7,9,6,11,15,5,10,16,4,8,3,2,1/CRV:1.3,9.3,10.3,12.3,13.3,16.1/rA:38OOO1CCCCCCC3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s6;s5;s8s9;s5;s7;s4;s11s12;s10;s1s3s15;s11;s15;s5;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s13;s14;s14;s2;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7899003 0.2961406 0.2571933 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= 11026 NPrTT= 55716 LenC2= 10248 LenP2D= 33988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.56D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.790577040956 -807.761203664450 0.029373376506 -808.032483608659 -0.271279944209 -807.925109540304 0.107374068354 -808.173216519196 -0.248106978891 -808.207445150361 -0.034228631165 -808.209794028938 -0.002348878577 -808.210626464616 -0.000832435678 -808.210647820252 -0.000021355636 -808.210650716636 -0.000002896384 -808.210886853804 -0.000236137168 -808.210887375977 -0.000000522174 -808.210887202210 0.000000173767 -808.210887516491 -0.000000314280 -808.210887538987 -0.000000022496 -808.210887541022 -0.000000002036 -808.210887541286 -0.000000000264 -808.210887541243 0.000000000043 -808.210887541266 -0.000000000022 -808.210887541 19 8.041822862673e+02 -4.714575997528e+03 1.686623926001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908119. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.47D+02 9.14D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.66D+02 3.32D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.40D-01 8.12D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.45D-04 1.58D-03. 62 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.95D-08 1.09D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.04D-12 1.15D-07. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.04D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.719 -1.795 162.269 -6.231 6.774 128.088 368.554 -6.603 278.880 -25.380 25.478 231.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3405.700S 2017-10-31T20:01:51.000+01:00 -18.79644 -18.78604 -18.75792 -10.02333 -10.02295 -9.93609 -9.93512 -9.92936 -9.92199 -9.91886 -9.91809 -9.91459 -9.90457 -9.90407 -9.90054 -9.89585 -9.89289 -9.88962 -1.00774 -0.96320 -0.92351 -0.79534 -0.76316 -0.73076 -0.70825 -0.68149 -0.67401 -0.63949 -0.61528 -0.60007 -0.58345 -0.55155 -0.52868 -0.52045 -0.49179 -0.47714 -0.46233 -0.44009 -0.43371 -0.41966 -0.40350 -0.40031 -0.39834 -0.39421 -0.38200 -0.38004 -0.37271 -0.36768 -0.36090 -0.35619 -0.34909 -0.34150 -0.33762 -0.33287 -0.32977 -0.31890 -0.30935 -0.30272 -0.29866 -0.29447 -0.27312 -0.27022 -0.25537 -0.24720 -0.24177 -0.22433 -0.21900 -0.08474 -0.02836 0.01957 0.03774 0.05677 0.07194 0.07668 0.08605 0.09634 0.10004 0.10406 0.10962 0.11284 0.11753 0.12536 0.12731 0.12831 0.13575 0.14090 0.14360 0.14931 0.15210 0.15858 0.15963 0.17018 0.17734 0.17845 0.18738 0.19256 0.19700 0.19840 0.20496 0.21314 0.21698 0.21923 0.22658 0.23050 0.23617 0.24205 0.25076 0.25668 0.25817 0.27229 0.27786 0.29206 0.29873 0.30414 0.31389 0.31732 0.32672 0.33432 0.34394 0.35059 0.35824 0.35949 0.36968 0.37948 0.39172 0.39572 0.40617 0.41505 0.42228 0.43307 0.45280 0.45456 0.47124 0.47431 0.48392 0.49146 0.49582 0.50495 0.51589 0.52171 0.53171 0.54704 0.55803 0.56753 0.57937 0.58813 0.58900 0.62613 0.64019 0.65549 0.66058 0.67525 0.70081 0.72998 0.75998 0.76712 0.77909 0.79878 0.81009 0.82951 0.84700 0.85609 0.86911 0.87481 0.89993 0.90364 0.92023 0.92834 0.94319 0.97278 0.97709 0.98764 1.00938 1.04585 1.05064 1.06366 1.06807 1.08404 1.09712 1.11820 1.12725 1.13566 1.15952 1.16594 1.17405 1.18583 1.19776 1.20939 1.21617 1.25189 1.26803 1.27478 1.29993 1.31017 1.35447 1.38542 1.43256 1.44909 1.54009 1.69369 1.77389 1.81778 22.34073 22.44499 22.50378 22.53656 22.56551 22.61233 22.62248 22.64548 22.65856 22.67181 22.68028 22.68932 22.71848 22.72696 22.78856 41.52641 41.54095 41.57991 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 33 34 35 36 37 38 O O O C 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 H H H H H H H -0.235704 -0.404486 -0.198548 0.374399 -0.334186 -0.559476 -0.491550 -0.002757 -0.662159 0.424037 0.635239 -0.433468 -0.771434 -0.590604 -0.019322 0.102487 -0.810976 -0.774269 0.235264 0.246776 0.234269 0.253808 0.199923 0.261062 0.244827 0.211176 0.217170 0.212744 0.214771 0.241740 0.213604 0.222152 0.363079 0.228400 0.227124 0.253648 0.221294 0.249946 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 O O O C C C C C C C C C C C C C C C -0.235704 -0.041407 -0.198548 0.374399 -0.098922 -0.078431 -0.037820 -0.002757 -0.156270 0.424037 0.635239 -0.005122 -0.102178 -0.154849 -0.019322 0.102487 -0.355451 -0.049381 0.00000 2.12156726e+00 2.77483383e-01 -1.32922646e-01 2.13719041e+02 -1.79513018e+00 1.62269252e+02 -6.23052193e+00 6.77377918e+00 1.28088279e+02 -15.3967 -12.5259 -0.0007 -0.0003 0.0008 8.6190 58.5680 69.3664 85.1036 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.5484 69.2656 85.0828 104.8368 116.6813 147.2871 155.7282 187.4784 212.6400 224.4210 247.6710 269.9328 276.6935 279.2027 303.9235 313.0092 351.5520 360.5612 382.9235 397.8730 438.3804 449.5324 484.3896 511.2424 519.8967 559.7083 598.4934 626.3793 629.2582 669.9471 688.5811 699.9405 713.5626 730.3638 807.2567 808.6979 825.1769 860.3391 874.6112 881.4352 908.1414 930.6246 945.7045 953.3251 968.9836 975.2846 991.4117 999.7135 1026.6585 1032.9179 1042.2441 1053.8298 1072.6370 1097.7772 1133.8733 1145.7443 1154.6802 1157.7842 1172.9108 1194.0893 1207.9372 1239.3456 1260.2904 1278.9499 1293.8261 1295.8365 1304.2517 1311.6482 1316.0054 1327.5453 1338.8299 1345.0559 1388.2082 1391.3071 1404.2942 1434.6715 1448.4587 1455.7286 1458.0717 1461.8813 1466.3856 1468.5262 1471.8520 1485.9300 1493.0096 1660.5095 1687.0882 1706.0992 2958.1394 2972.1323 2972.2033 2975.1379 2981.8418 2986.8215 2992.5197 2997.6655 3033.4227 3040.8363 3044.5317 3054.7522 3060.9724 3064.4870 3065.5083 3082.2579 3087.5937 3097.7666 3184.5989 3554.6147 3.7687 5.5665 1.0752 3.3762 3.5552 2.6044 4.2942 1.1480 3.2750 2.6904 2.4789 3.0552 2.9820 1.5619 2.4731 2.7925 3.1752 2.7015 3.0489 2.3174 3.2005 2.2139 5.6182 3.3308 4.0033 3.2892 5.1033 3.7205 4.1798 4.3416 2.5099 2.6788 2.2474 2.5965 2.3006 3.1285 2.5581 1.6512 3.9179 2.6420 2.5784 1.8235 1.3901 1.8531 2.1489 1.6673 2.1128 2.3368 2.3506 2.5794 1.6003 1.9080 2.0025 1.6112 2.1958 2.3190 2.1797 1.6502 2.2071 1.6170 1.5994 1.4175 1.4695 1.6568 1.8807 1.7169 1.2610 1.7059 2.1531 1.4279 1.5348 1.4708 1.7547 1.3761 1.3360 1.1637 1.0999 1.0464 1.1033 1.1022 1.0631 1.0674 1.0670 1.0836 1.0661 5.4381 10.8077 10.4171 1.0654 1.0665 1.0462 1.0701 1.0609 1.0369 1.0615 1.0613 1.0995 1.0953 1.1001 1.1006 1.0991 1.1000 1.0971 1.0623 1.0974 1.0998 1.1137 1.0655 0.0076 0.0157 0.0046 0.0219 0.0285 0.0333 0.0614 0.0238 0.0872 0.0798 0.0896 0.1312 0.1345 0.0717 0.1346 0.1612 0.2312 0.2069 0.2634 0.2161 0.3624 0.2636 0.7767 0.5129 0.6375 0.6071 1.0770 0.8600 0.9751 1.1481 0.7012 0.7732 0.6742 0.8160 0.8833 1.2055 1.0263 0.7201 1.7658 1.2094 1.2529 0.9305 0.7325 0.9923 1.1888 0.9344 1.2235 1.3760 1.4597 1.6214 1.0242 1.2484 1.3575 1.1440 1.6633 1.7936 1.7123 1.3033 1.7890 1.3584 1.3750 1.2828 1.3752 1.5967 1.8549 1.6986 1.2638 1.7292 2.1970 1.4827 1.6209 1.5677 1.9923 1.5694 1.5523 1.4113 1.3596 1.3065 1.3820 1.3879 1.3468 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