Gaussian 09 GINC-KIMIK2023 CBGUSER 000278521 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:11,12,15,16,9,8,6,10,5,13,4,7,14,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,12.3,13.3,14.1,15.1/rA:38OO1O1CCC3C3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s4;s5s6;s4;s7;s5;s5;s1;s1s3s10;s13;s13;s4;s5;s6;s8;s10;s10;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13844.inp" -scrdir="/scratch/" chk=000278521.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 000278521 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 1 1 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 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 1.0078250 1.0078250 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 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 1 1 2 3 4 4 4 4 5 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 13 14 7 14 6 7 9 17 8 11 12 18 8 19 10 20 23 24 25 14 21 22 26 27 28 29 30 31 15 16 32 33 34 35 36 37 38 1.4864 1.3658 1.2055 1.2117 1.5074 1.5254 1.5291 1.1304 1.5099 1.535 1.5344 1.1202 1.3356 1.09 1.5294 1.0915 1.0984 1.097 1.0955 1.496 1.1173 1.1149 1.0958 1.0948 1.0955 1.0951 1.0957 1.096 1.5183 1.5175 1.1127 1.0959 1.0977 1.099 1.0958 1.1002 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 6 7 7 9 8 8 8 11 11 12 4 4 8 2 2 4 5 5 6 4 4 4 23 23 24 7 7 7 14 14 21 5 5 5 26 26 27 5 5 5 29 29 30 1 1 1 15 15 16 1 1 3 13 13 13 33 33 34 13 13 13 36 36 37 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 7 9 17 9 17 17 11 12 18 12 18 18 8 19 19 4 10 10 6 20 20 23 24 25 24 25 25 14 21 22 21 22 22 26 27 28 27 28 28 29 30 31 30 31 31 15 16 32 16 32 32 3 10 10 33 34 35 34 35 35 36 37 38 37 38 38 118.3528 110.2782 111.0494 108.9733 110.7988 107.1704 108.4557 109.6511 109.6165 109.9876 111.1727 108.216 108.1687 123.7728 114.0447 122.1684 124.754 119.5348 115.6928 123.2664 114.7511 121.9817 111.4152 111.2783 111.1416 106.9683 107.8139 108.0328 113.8826 109.2961 109.0606 110.1405 109.4045 104.6433 111.7835 111.337 111.0914 107.5864 107.2308 107.5957 111.2211 111.8492 111.1577 107.3776 107.6664 107.353 102.2486 107.7597 106.9726 114.3541 112.6675 111.9743 122.4277 108.7249 128.8379 111.3032 111.3787 111.4581 108.0956 107.7516 106.6406 111.636 111.0437 111.7398 107.4722 107.5913 107.1251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 7 7 9 9 17 17 6 6 9 9 17 17 6 6 6 7 7 7 17 17 17 11 11 12 12 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 4 4 19 19 2 2 2 4 4 4 7 7 21 21 22 22 1 1 1 16 16 16 32 32 32 1 1 1 15 15 15 32 32 32 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 16 32 3 10 8 19 8 19 8 19 2 10 2 10 2 10 23 24 25 23 24 25 23 24 25 6 20 6 20 6 20 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 20 5 20 14 21 22 14 21 22 1 3 1 3 1 3 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 160.47 -78.6907 41.8774 -1.3638 179.6663 -48.0231 133.3226 75.1938 -103.4604 -165.3992 15.9465 112.8746 -65.5484 -10.4883 171.0887 -128.6396 52.9375 -65.6784 175.036 54.5863 57.2389 -62.0466 177.5036 174.6055 55.3199 -65.1298 -117.3182 63.0061 120.3775 -59.2983 1.5692 -178.1065 -61.266 59.0939 178.9954 60.1066 -179.5335 -59.632 178.7591 -60.881 59.0205 -177.3954 62.5461 -57.4375 61.2118 -58.8467 -178.8303 -57.4691 -177.5276 62.4887 -179.3702 0.2826 -0.822 178.8308 120.1118 -3.5303 -117.381 -61.3774 174.9805 61.1298 -151.567 29.5492 -28.3837 152.7324 86.1147 -92.7692 178.7932 -60.4984 58.4685 62.6326 -176.6589 -57.6921 -66.726 53.9825 172.9493 -172.1088 67.9779 -51.5651 -59.1848 -179.0981 61.359 70.5187 -49.3946 -168.9375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 228 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= 9870 NPrTT= 49230 LenC2= 8700 LenP2D= 27644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.89D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00236 0.00310 0.00313 0.00378 0.00455 0.00490 0.00526 0.00556 0.00636 0.00706 0.01611 0.01632 0.02256 0.02922 0.03126 0.03803 0.04052 0.04098 0.04352 0.04766 0.05160 0.05186 0.05345 0.05461 0.05473 0.05544 0.05547 0.05602 0.05623 0.05656 0.05676 0.05711 0.05784 0.05822 0.06527 0.06790 0.07939 0.09544 0.13364 0.14772 0.15888 0.15953 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16019 0.16044 0.16071 0.16108 0.16174 0.16625 0.17524 0.17938 0.18044 0.18541 0.19212 0.21632 0.22037 0.23051 0.24080 0.25037 0.25168 0.26601 0.27643 0.28963 0.29141 0.29700 0.29880 0.30220 0.30621 0.30853 0.31068 0.31297 0.31573 0.31867 0.32145 0.32342 0.33181 0.33699 0.33810 0.33858 0.33928 0.33977 0.34033 0.34078 0.34131 0.34158 0.34168 0.34172 0.34178 0.34221 0.34238 0.34286 0.34547 0.34804 0.36115 0.39965 0.51849 0.59661 0.82995 0.99171 RFO step: Lambda=-4.97432779D-07. 1 2 3 0.00279245 0.00000494 0.00000000 0.00000200 0.00000010 0.00000010 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 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 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 2.86452 2.62370 2.37468 2.37459 2.89547 2.89759 2.92522 2.09886 2.86859 2.93343 2.93371 2.09633 2.56809 2.08013 2.92307 2.08542 2.08395 2.08744 2.08706 2.88151 2.07794 2.08937 2.09170 2.08795 2.09004 2.09011 2.09152 2.08720 2.89056 2.89985 2.09002 2.08823 2.08480 2.08623 2.08886 2.08368 2.08649 2.04379 1.92852 1.94026 1.87328 1.95582 1.85180 1.91015 1.93201 1.92794 1.89124 1.92990 1.89030 1.89115 2.19876 2.00639 2.07716 2.15308 2.09900 2.03106 2.18262 2.01327 2.08720 1.92431 1.93652 1.92577 1.88639 1.89631 1.89345 1.94299 1.91060 1.88999 1.91529 1.88226 1.92243 1.93242 1.94162 1.93241 1.88501 1.88066 1.88972 1.93242 1.93211 1.94059 1.88187 1.89173 1.88319 1.83419 1.89384 1.86336 1.99370 1.94857 1.92274 2.16375 1.93131 2.18812 1.91610 1.93708 1.93177 1.89298 1.89189 1.89294 1.91583 1.93553 1.92949 1.88743 1.89157 1.90295 2.69394 -1.44976 0.62225 -0.01860 3.12177 -0.51084 2.67629 1.67222 -1.42382 -2.52258 0.66456 1.84029 -1.29208 -0.33391 2.81690 -2.41772 0.73310 -1.16971 3.02416 0.92506 0.99797 -1.09134 3.09274 3.04718 0.95787 -1.14123 -2.07317 1.08277 2.06646 -1.06079 -0.00269 -3.12993 -1.05487 1.04138 -3.13962 1.08755 -3.09939 -0.99721 -3.12593 -1.02968 1.07250 -3.13613 1.06098 -1.03209 1.00228 -1.08380 3.10632 -1.06692 3.13019 1.03712 -3.09665 0.03003 -0.00227 3.12441 1.82811 -0.29252 -2.38875 -1.32240 2.84016 0.74393 -2.13746 1.00289 -0.01957 3.12078 2.07476 -1.06808 -3.12565 -1.03311 1.06971 1.08389 -3.10675 -1.00394 -1.11216 0.98039 3.08320 -3.10952 1.08918 -1.02368 -1.06999 3.12871 1.01585 1.13953 -0.94496 -3.05782 -0.00002 0.00003 -0.00003 -0.00008 0.00026 0.00004 0.00003 -0.00012 0.00004 0.00006 0.00002 -0.00006 0.00011 0.00000 0.00010 -0.00002 0.00003 0.00004 0.00004 0.00010 -0.00002 -0.00002 0.00003 0.00005 0.00003 0.00004 0.00003 0.00004 -0.00007 0.00003 0.00000 0.00001 0.00005 0.00003 0.00004 0.00005 0.00003 -0.00002 -0.00010 0.00005 0.00001 0.00006 0.00004 -0.00005 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00007 0.00004 0.00003 0.00000 0.00006 -0.00005 0.00003 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0.00023 0.00007 -0.00018 0.00001 -0.00006 0.00010 -0.00004 0.00008 -0.00010 0.00002 -0.00003 0.00007 -0.00004 0.00046 -0.00012 0.00003 -0.00015 0.00000 -0.00021 -0.00273 -0.00271 -0.00266 -0.00010 0.00010 -0.00470 -0.00407 -0.00480 -0.00418 -0.00493 -0.00430 -0.00023 0.00022 -0.00017 0.00028 -0.00043 0.00002 0.00114 0.00110 0.00125 0.00053 0.00050 0.00065 0.00125 0.00121 0.00136 0.00164 0.00151 0.00180 0.00166 0.00160 0.00146 0.00026 0.00021 0.00025 0.00022 0.00017 0.00021 0.00021 0.00017 0.00020 0.00056 0.00054 0.00050 0.00086 0.00085 0.00081 0.00086 0.00084 0.00080 0.00022 0.00035 -0.00043 -0.00029 0.00133 0.00061 0.00114 0.00089 0.00017 0.00070 0.00381 0.00401 0.00450 0.00470 0.00429 0.00449 0.00100 0.00095 0.00085 0.00112 0.00108 0.00097 0.00121 0.00116 0.00106 -0.00034 -0.00036 -0.00003 -0.00034 -0.00037 -0.00003 -0.00052 -0.00055 -0.00021 2.86441 2.62384 2.37463 2.37440 2.89605 2.89752 2.92517 2.09865 2.86858 2.93362 2.93367 2.09625 2.56818 2.08008 2.92330 2.08532 2.08397 2.08748 2.08709 2.88139 2.07789 2.08941 2.09169 2.08798 2.09004 2.09011 2.09153 2.08724 2.89035 2.89992 2.09003 2.08821 2.08486 2.08623 2.08893 2.08374 2.08649 2.04380 1.92781 1.94052 1.87315 1.95599 1.85237 1.90999 1.93171 1.92810 1.89141 1.92985 1.89032 1.89115 2.19829 2.00671 2.07729 2.15297 2.09907 2.03111 2.18263 2.01323 2.08724 1.92449 1.93636 1.92572 1.88642 1.89633 1.89344 1.94357 1.91074 1.88939 1.91549 1.88214 1.92222 1.93232 1.94172 1.93242 1.88497 1.88071 1.88968 1.93247 1.93213 1.94063 1.88184 1.89163 1.88318 1.83424 1.89368 1.86358 1.99377 1.94839 1.92275 2.16368 1.93141 2.18809 1.91618 1.93698 1.93179 1.89295 1.89196 1.89290 1.91629 1.93540 1.92952 1.88728 1.89158 1.90273 2.69121 -1.45247 0.61959 -0.01871 3.12187 -0.51554 2.67222 1.66742 -1.42800 -2.52751 0.66026 1.84006 -1.29186 -0.33408 2.81719 -2.41815 0.73312 -1.16857 3.02526 0.92631 0.99851 -1.09085 3.09339 3.04843 0.95908 -1.13987 -2.07154 1.08427 2.06825 -1.05912 -0.00109 -3.12847 -1.05461 1.04159 -3.13938 1.08777 -3.09922 -0.99700 -3.12571 -1.02951 1.07271 -3.13557 1.06153 -1.03158 1.00314 -1.08295 3.10712 -1.06606 3.13103 1.03792 -3.09643 0.03039 -0.00270 3.12412 1.82944 -0.29191 -2.38761 -1.32151 2.84033 0.74463 -2.13365 1.00691 -0.01507 3.12549 2.07904 -1.06358 -3.12465 -1.03216 1.07055 1.08501 -3.10567 -1.00296 -1.11095 0.98155 3.08426 -3.10986 1.08882 -1.02371 -1.07033 3.12834 1.01582 1.13901 -0.94550 -3.05803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000037 0.009620 0.002794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.106368e-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 1 1 2 3 4 4 4 4 5 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 13 14 7 14 6 7 9 17 8 11 12 18 8 19 10 20 23 24 25 14 21 22 26 27 28 29 30 31 15 16 32 33 34 35 36 37 38 1.5158 1.3884 1.2566 1.2566 1.5322 1.5333 1.548 1.1107 1.518 1.5523 1.5525 1.1093 1.359 1.1008 1.5468 1.1036 1.1028 1.1046 1.1044 1.5248 1.0996 1.1056 1.1069 1.1049 1.106 1.106 1.1068 1.1045 1.5296 1.5345 1.106 1.105 1.1032 1.104 1.1054 1.1026 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-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 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 13 6 6 6 7 7 9 8 8 8 11 11 12 4 4 8 2 2 4 5 5 6 4 4 4 23 23 24 7 7 7 14 14 21 5 5 5 26 26 27 5 5 5 29 29 30 1 1 1 15 15 16 1 1 3 13 13 13 33 33 34 13 13 13 36 36 37 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 7 9 17 9 17 17 11 12 18 12 18 18 8 19 19 4 10 10 6 20 20 23 24 25 24 25 25 14 21 22 21 22 22 26 27 28 27 28 28 29 30 31 30 31 31 15 16 32 16 32 32 3 10 10 33 34 35 34 35 35 36 37 38 37 38 38 117.1004 110.4959 111.1686 107.3313 112.06 106.1001 109.4434 110.6959 110.463 108.3603 110.5751 108.3061 108.3547 125.9796 114.9579 119.0127 123.3626 120.2641 116.3712 125.0551 115.3521 119.5878 110.2551 110.9546 110.3387 108.0825 108.6504 108.4867 111.325 109.4693 108.2885 109.7382 107.8457 110.147 110.7195 111.2465 110.7187 108.0028 107.7538 108.2728 110.7193 110.7018 111.1874 107.8232 108.3879 107.8987 105.0915 108.5092 106.7626 114.2305 111.6447 110.1649 123.9736 110.656 125.3703 109.7843 110.9865 110.6825 108.46 108.3971 108.4577 109.769 110.8975 110.5517 108.1417 108.3792 109.0307 -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 = -0.0001|-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 = 0.0001|-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|-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 = 0.0001|-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 14 14 14 13 13 7 7 9 9 17 17 6 6 9 9 17 17 6 6 6 7 7 7 17 17 17 11 11 12 12 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 4 4 19 19 2 2 2 4 4 4 7 7 21 21 22 22 1 1 1 16 16 16 32 32 32 1 1 1 15 15 15 32 32 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 15 16 32 3 10 8 19 8 19 8 19 2 10 2 10 2 10 23 24 25 23 24 25 23 24 25 6 20 6 20 6 20 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 20 5 20 14 21 22 14 21 22 1 3 1 3 1 3 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 154.3511 -83.0652 35.6525 -1.0659 178.8642 -29.2691 153.3404 95.8114 -81.5791 -144.533 38.0764 105.4411 -74.0305 -19.1317 161.3966 -138.5249 42.0034 -67.0193 173.2719 53.0022 57.1795 -62.5293 177.201 174.5907 54.8818 -65.3879 -118.7842 62.038 118.3993 -60.7786 -0.1542 -179.332 -60.4396 59.6665 -179.8871 62.3118 -177.5821 -57.1358 -179.1024 -58.9964 61.45 -179.6869 60.7898 -59.1341 57.4262 -62.0971 177.9789 -61.13 179.3467 59.4227 -177.4249 1.7208 -0.1302 179.0155 104.743 -16.7599 -136.8651 -75.768 162.7292 42.624 -122.4674 57.4615 -1.1212 178.8077 118.8749 -61.1962 -179.0866 -59.1926 61.2897 62.1022 -178.0037 -57.5215 -63.722 56.172 176.6543 -178.1625 62.4053 -58.6526 -61.3061 179.2617 58.2038 65.2901 -54.142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 204.13729999999993 AuxInfo=1/0/N:11,12,15,16,9,8,6,10,5,13,4,7,14,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,12.3,13.3,14.1,15.1/rA:38OO1O1CCC3C3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s4;s5s6;s4;s7;s5;s5;s1;s1s3s10;s13;s13;s4;s5;s6;s8;s10;s10;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.362148 0.000000 2.260220 3.955454 0.000000 4.455966 2.424139 3.017158 0.000000 6.690148 5.038023 6.012087 3.916409 0.000000 5.029405 3.398410 3.812431 1.507379 2.505201 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13237 0.85927 0.94995 0.89327 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0.02219 1.17453 0.81395 0.80602 0.20379 0.86169 0.83245 0.79055 0.03105 0.10477 0.10203 1.17420 0.81429 0.72760 0.68379 0.92399 0.93292 0.87445 0.20750 0.22433 0.13784 1.17419 0.81433 0.72748 0.67775 0.91048 0.92270 0.90353 0.18634 0.20841 0.18036 0.49631 0.21570 0.51255 0.28242 0.51918 0.23004 0.51908 0.22043 0.49775 0.22480 0.49586 0.23224 0.51179 0.25566 0.51359 0.26001 0.51422 0.26486 0.51440 0.27291 0.51539 0.26317 0.51501 0.26381 0.51534 0.26541 0.51443 0.27524 0.51420 0.25535 0.51114 0.25827 0.51180 0.27742 0.51182 0.25537 0.51001 0.26024 0.51134 0.26886 0.51003 0.23296 0.50983 0.26153 0.7454 -1.8791 -2.4101 3.1456 -83.2252 -104.8497 -100.0758 1.1564 -1.3974 -2.0571 12.8251 -8.7995 -4.0255 1.1564 -1.3974 -2.0571 87.2894 -32.0474 -31.9850 9.6193 -9.9659 -30.8566 14.4072 -12.6913 -26.0389 7.8389 -5662.9660 -530.8408 -1368.1454 -55.4170 201.4890 -4.3283 -119.9615 219.8497 -88.0975 -1063.7435 -1224.5797 -328.7779 2.4900 72.0828 2.5810 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 0 204.13729999999993 AuxInfo=1/0/N:11,12,15,16,9,8,6,10,5,13,4,7,14,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,12.3,13.3,14.1,15.1/rA:38OO1O1CCC3C3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s4;s5s6;s4;s7;s5;s5;s1;s1s3s10;s13;s13;s4;s5;s6;s8;s10;s10;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.037350 0.000000 2.335912 4.058217 0.000000 4.536429 2.459573 3.237594 0.000000 7.207984 5.023723 6.400527 3.995402 0.000000 5.463645 3.403830 4.215359 1.532219 2.553594 0.000000 3.523541 1.256625 3.075804 1.533338 4.452842 2.518743 0.000000 5.941718 3.555743 5.147435 2.577041 1.517991 1.358977 2.956198 0.000000 5.622323 2.861298 4.303398 1.547959 4.776494 2.541036 2.555426 3.458955 0.000000 2.397163 2.435373 2.474339 2.617408 4.852396 3.238292 1.546823 3.554887 3.949357 0.000000 7.211003 5.629783 6.751173 4.930282 1.552302 3.606676 5.039324 2.525760 5.972810 5.002168 0.000000 8.385127 5.597004 7.659544 4.895101 1.552451 3.600709 5.326661 2.522330 5.283291 5.990317 2.552170 0.000000 1.515838 5.310867 2.798149 5.621676 8.556924 6.654592 4.807915 7.290559 6.573721 3.815033 8.590014 9.777155 0.000000 1.388402 3.385064 1.256577 3.269140 6.119699 4.187640 2.536384 4.830228 4.457467 1.524829 6.302518 7.335043 2.478492 0.000000 2.417616 6.333400 4.194159 6.909184 9.470415 7.820786 5.933870 8.288470 7.937932 4.762751 9.286866 10.699958 1.529617 3.672163 0.000000 2.475770 5.316504 3.304663 5.807132 9.205096 7.080044 5.041278 7.815775 6.424216 4.474646 9.446498 10.297738 1.534534 3.186929 2.573166 0.000000 4.195074 3.214282 2.427859 1.110668 4.655068 2.143639 2.128207 3.363957 2.185032 2.693386 5.476093 5.728624 5.071954 2.837167 6.439155 5.298303 0.000000 7.589603 5.670764 6.477484 4.180237 1.109330 2.648640 4.939468 2.143775 4.927564 5.311275 2.173017 2.173786 8.836344 6.400312 9.821671 9.496636 4.649632 0.000000 6.094950 4.431226 4.523181 2.232195 2.778871 1.100758 3.469833 2.123564 3.031370 4.033215 3.882159 3.874001 7.154817 4.750182 8.365366 7.611998 2.423162 2.407423 0.000000 5.664759 2.918295 5.279297 2.818200 2.226364 2.132050 2.644419 1.103557 3.623805 3.294747 2.862210 2.848018 7.097914 4.728034 8.003447 7.576086 3.743634 3.110987 3.104423 0.000000 2.400643 2.565805 3.335384 3.523211 5.276586 4.051376 2.176144 4.059983 4.728539 1.099600 5.214924 6.303978 3.916163 2.160265 4.567537 4.618094 3.752251 5.898866 4.939222 3.535245 0.000000 3.107184 3.213921 2.798551 2.738045 4.169492 2.842014 2.165289 3.080280 4.248182 1.105649 4.177581 5.475576 4.439097 2.140300 5.311136 5.297731 2.747208 4.537353 3.490502 3.062427 1.808058 0.000000 6.130738 2.682066 5.137485 2.189583 4.623762 2.850117 2.788237 3.358122 1.102781 4.309973 5.855238 4.839862 7.204472 5.072464 8.482318 7.039213 3.100356 4.953763 3.516755 3.300786 4.895928 4.645131 0.000000 5.408784 2.979505 4.140757 2.199862 5.828109 3.502115 2.841822 4.448559 1.104624 4.166892 6.948379 6.355040 6.182013 4.370225 7.591523 5.797831 2.503331 5.992360 3.972272 4.494007 4.909299 4.679897 1.786762 0.000000 6.459635 3.940980 4.849777 2.191880 4.864179 2.740248 3.510019 3.774841 1.104424 4.781384 6.196892 5.320051 7.328329 5.208429 8.739610 7.196426 2.561829 4.788515 2.833170 4.197723 5.648537 4.901257 1.793001 1.792656 0.000000 7.056850 5.343365 6.936727 5.152641 2.202409 4.028738 4.952463 2.791061 6.173521 4.889738 1.106880 2.825506 8.504779 6.302322 9.097074 9.343727 5.808359 3.101018 4.550237 2.680331 4.874912 4.212996 5.922991 7.089886 6.562772 0.000000 6.601656 5.655459 6.124613 4.803151 2.207599 3.570837 4.883892 2.792104 6.046124 4.555958 1.104894 3.522089 7.910129 5.713739 8.563658 8.881471 5.147665 2.519438 3.760332 3.213444 4.825840 3.592162 6.112065 6.950287 6.288268 1.789395 0.000000 8.261442 6.706956 7.762042 5.934736 2.201738 4.531548 6.131154 3.489307 6.906556 6.090012 1.106000 2.783300 9.619517 7.357459 10.279210 10.516170 6.454191 2.528100 4.640812 3.876759 6.291769 5.227433 6.764641 7.920248 7.027202 1.787459 1.791740 0.000000 9.306474 6.680174 8.564777 5.904622 2.201905 4.525702 6.370146 3.486870 6.317268 6.926773 2.785668 1.106037 10.695270 8.260933 11.574905 11.288604 6.668994 2.526897 4.631927 3.867501 7.223200 6.315566 5.905063 7.402972 6.263993 3.160184 3.798016 2.558641 0.000000 8.295760 5.310031 7.856524 5.120109 2.202244 4.025046 5.257375 2.789274 5.485776 5.932556 2.823470 1.106786 9.745812 7.372256 10.586868 10.236277 6.057914 3.101371 4.544548 2.666282 6.065773 5.546034 4.883442 6.489819 5.712020 2.645850 3.846299 3.153638 1.788202 0.000000 8.656542 5.592742 7.741053 4.736296 2.206687 3.556908 5.376347 2.782516 4.814793 6.272477 3.521351 1.104501 9.995562 7.533483 11.032748 10.374421 5.595858 2.521988 3.744216 3.185954 6.689921 5.862472 4.319923 5.890125 4.708375 3.845697 4.381437 3.797407 1.792751 1.787819 0.000000 2.118493 5.767033 2.447867 5.600792 8.501634 6.548691 5.054724 7.306609 6.610585 4.039406 8.555550 9.810835 1.105992 2.570904 2.193387 2.179020 4.871283 8.645653 6.886900 7.279719 4.375278 4.450384 7.367562 6.267948 7.229380 8.608052 7.795338 9.544141 10.685918 9.901731 10.013367 0.000000 3.398346 7.294074 4.867738 7.771595 10.468053 8.732578 6.886159 9.281138 8.737260 5.768766 10.307407 11.721961 2.169125 4.556915 1.105042 2.845356 7.212655 10.765139 9.213278 9.040153 5.644269 6.298793 9.340415 8.311610 9.493851 10.157857 9.551037 11.289244 12.597013 11.642102 12.025448 2.556364 0.000000 2.653007 6.595037 4.372724 7.037369 9.187041 7.755420 6.083250 8.131334 8.221813 4.729694 8.844847 10.477571 2.183028 3.791271 1.103230 3.525022 6.571124 9.524305 8.261779 7.885660 4.498036 5.075514 8.760688 8.013947 8.991504 8.667616 8.051780 9.781402 11.282998 10.386207 10.904162 2.525911 1.791726 0.000000 2.666824 6.180953 4.777390 7.145178 9.655678 8.091108 5.992774 8.440589 8.100786 4.909344 9.454915 10.784353 2.179758 4.046026 1.103983 2.823426 6.828337 10.118708 8.753061 8.015416 4.498284 5.585032 8.520326 7.732507 8.992962 9.141083 8.819534 10.465889 11.684209 10.559308 11.129412 3.108150 1.791628 1.790841 0.000000 3.442024 6.397250 4.103144 6.777430 10.224321 8.056058 6.106764 8.849865 7.339198 5.526961 10.460803 11.346187 2.173497 4.164906 2.840172 1.105377 6.182014 10.464180 8.515768 8.652560 5.687068 6.290961 8.004344 6.650940 8.045257 10.390194 9.851953 11.517657 12.328881 11.315063 11.405916 2.549432 2.665937 3.849927 3.188441 0.000000 2.749381 4.859600 2.796574 5.088994 8.727920 6.447275 4.533058 7.306546 5.560301 4.237538 9.135430 9.782950 2.185793 2.962267 3.522976 1.102638 4.534100 8.955840 6.924677 7.148574 4.598017 5.059266 6.245260 4.865948 6.270371 9.111931 8.621784 10.207196 10.791461 9.786649 9.760515 2.493592 3.846604 4.353493 3.829909 1.787925 0.000000 2.713844 5.098143 3.994082 6.050792 9.378699 7.350721 5.078906 7.955435 6.579037 4.613906 9.604161 10.365120 2.182537 3.592836 2.827870 1.104122 5.730526 9.785707 8.009744 7.567908 4.540594 5.562054 7.040478 5.928824 7.457149 9.380788 9.124532 10.692746 11.382946 10.188474 10.451201 3.097018 3.205096 3.828778 2.629223 1.791811 1.796901 0.000000 0.9715212 0.1987693 0.1815738 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= 199 200 200 200 200 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 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= 49230 LenC2= 8603 LenP2D= 27239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.08D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -732.805124121623 -732.832917197733 -0.027793076110 -733.134342408213 -0.301425210479 -733.129818568077 0.004523840136 -733.250377659018 -0.120559090941 -733.270766511241 -0.020388852223 -733.271894797067 -0.001128285826 -733.272164490423 -0.000269693356 -733.272172817389 -0.000008326966 -733.272238680593 -0.000065863204 -733.272238519215 0.000000161378 -733.272238974601 -0.000000455386 -733.272239048337 -0.000000073735 -733.272239056330 -0.000000007993 -733.272239057693 -0.000000001363 -733.272239057701 -0.000000000008 -733.272239057730 -0.000000000029 -733.272239057731 -0.000000000001 -733.272239058 18 7.304797935479e+02 -3.953942066604e+03 1.368337884965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.93250107e-01 -7.39277476e-01 -9.48202421e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002116476 0.012630129 -0.014224827 -0.010759556 0.073293035 0.029865790 0.003861038 -0.049039048 0.047649696 0.013568782 -0.006009001 0.013950793 0.000390006 -0.005296807 0.000668309 0.016671965 -0.008534173 0.008029128 0.010117623 -0.066252411 -0.027928029 -0.016560837 -0.004526599 -0.013434435 -0.002309685 0.003225279 0.007692113 -0.010082855 0.015480737 -0.014842844 -0.000827405 -0.001375362 -0.004639349 -0.004590328 -0.002408963 0.001706229 -0.001090873 -0.002207268 -0.005139580 -0.004644003 0.032537610 -0.034766365 0.004666671 -0.002110364 -0.006982469 0.003379204 -0.000676803 0.011468518 -0.009465900 0.009689799 -0.004622029 0.001302067 0.007048377 0.001791830 -0.004538517 -0.005802782 -0.004373649 0.002073675 0.007103759 0.001791587 -0.000304761 -0.007842347 0.005595480 0.002160010 -0.002352378 0.005003342 -0.002476799 0.002507591 -0.001542179 0.004184667 0.001625725 0.003232295 -0.002214658 -0.005278112 0.001598706 -0.000984573 0.007229884 0.001400480 0.006463012 -0.001553515 -0.002320895 -0.005256814 -0.002995843 -0.004116010 -0.005192347 -0.003025775 -0.004660594 0.000064205 0.007458175 -0.000383141 -0.000195121 -0.002348564 0.005513271 0.004104644 0.003246470 -0.000039137 0.005184643 -0.003466486 0.000051619 -0.003042787 -0.002961018 -0.001730250 0.000493653 0.003882486 0.002541139 0.005145227 -0.003587556 -0.001428813 -0.001166186 -0.001666940 0.001597916 -0.000243564 0.004359058 -0.003973645 0.073293035 0.014008679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -733.287729559189 -733.287932290737 -0.000202731548 -733.287931562039 0.000000728698 -733.287932995180 -0.000001433141 -733.288016480281 -0.000083485101 -733.288016364587 0.000000115694 -733.288016636206 -0.000000271619 -733.288016696904 -0.000000060698 -733.288016714860 -0.000000017956 -733.288016716668 -0.000000001808 -733.288016716709 -0.000000000041 -733.288016716751 -0.000000000041 -733.288016717 12 7.295771950687e+02 -3.912541791784e+03 1.348207701149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 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 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 -18.808310 -18.765087 -18.763591 -10.037239 -9.996705 -9.967303 -9.919847 -9.913883 -9.909117 -9.907087 -9.901884 -9.896105 -9.893315 -9.885201 -9.883404 -9.881438 -1.010074 -0.959555 -0.933225 -0.750482 -0.734831 -0.720918 -0.693031 -0.650420 -0.632024 -0.613342 -0.590949 -0.564378 -0.534940 -0.505542 -0.498908 -0.468328 -0.453854 -0.440072 -0.419173 -0.416451 -0.403093 -0.400687 -0.393533 -0.386907 -0.378432 -0.365519 -0.362664 -0.358342 -0.351761 -0.345597 -0.338666 -0.336887 -0.335030 -0.322796 -0.319863 -0.317927 -0.316824 -0.306258 -0.299382 -0.292853 -0.286756 -0.281457 -0.260147 -0.232602 -0.220003 -0.204532 -0.075305 -0.046843 -0.023493 0.051341 0.076631 0.084741 0.097288 0.101325 0.108538 0.110437 0.113660 0.115800 0.122061 0.133445 0.139815 0.142625 0.147550 0.150764 0.153815 0.159209 0.162060 0.167977 0.171466 0.174239 0.179073 0.183495 0.184251 0.186303 0.188703 0.191911 0.194358 0.200490 0.207835 0.214063 0.220185 0.221066 0.237991 0.245287 0.260520 0.267732 0.271523 0.276540 0.281885 0.283509 0.295046 0.298924 0.301991 0.313786 0.316691 0.326071 0.330444 0.337623 0.348669 0.355719 0.360297 0.367161 0.382868 0.389556 0.395619 0.403259 0.408181 0.426459 0.429349 0.443682 0.450544 0.460949 0.465267 0.473488 0.487147 0.503938 0.520993 0.525503 0.538369 0.565666 0.576580 0.590902 0.605937 0.611250 0.642227 0.689678 0.714258 0.717650 0.748947 0.774498 0.808777 0.814746 0.833282 0.844178 0.859233 0.872645 0.912442 0.924182 0.944141 0.952532 0.959194 0.961342 0.978816 0.992199 1.010206 1.036836 1.049484 1.056348 1.070811 1.080326 1.085195 1.087445 1.095916 1.108590 1.125274 1.127336 1.132786 1.134187 1.155093 1.166823 1.193061 1.222532 1.240259 1.257983 1.268582 1.336780 1.371313 1.401472 1.437212 1.662694 1.715863 1.737414 22.370091 22.436661 22.475530 22.518118 22.547033 22.599282 22.618645 22.624610 22.625388 22.639810 22.671902 22.677473 22.732317 41.506030 41.535386 41.551535 29.115543 29.117115 29.116671 15.957242 15.956252 15.960843 15.953434 15.956463 15.959329 15.956152 15.955722 15.956149 15.956237 15.957318 15.957304 15.956929 2.480168 2.646256 2.804210 1.464785 1.512423 1.433471 1.517666 1.500122 1.367199 1.349675 1.553307 1.603287 1.499451 1.321114 1.442079 1.545228 1.376241 1.122274 1.265339 1.693801 1.310707 1.231998 1.301746 1.379054 1.202397 1.592186 1.060192 1.405097 1.131369 1.435572 1.206707 1.045738 1.303889 1.431486 1.397124 1.304117 1.627791 1.317199 1.194458 1.837635 1.156768 1.354863 2.304378 2.407006 1.313542 2.248781 2.144994 2.300101 1.426252 2.241704 1.305741 1.021430 1.139832 1.083624 1.073914 1.177966 1.030434 1.109054 1.152407 1.356807 1.373152 1.316369 1.120698 1.013092 1.197992 1.304232 1.056254 1.163355 1.109298 1.151609 1.095126 1.168714 1.270460 1.049738 1.087963 1.155145 1.363606 1.392625 1.275162 1.693399 1.343187 1.290171 1.381207 1.489853 1.486771 1.492498 1.355373 1.620598 1.677507 1.490657 1.353397 1.448547 1.642283 1.456394 1.423596 1.078120 1.544669 1.830640 1.362889 1.412681 1.823234 1.644176 1.753417 2.174016 2.208964 2.186525 2.516557 2.305235 2.483627 2.230787 2.710390 2.160257 2.169508 2.403952 2.420222 2.182856 1.897644 2.393729 1.859025 2.329609 1.974517 2.062708 2.532035 1.808349 2.524408 2.302533 2.532918 2.375905 2.356574 2.641450 2.556590 2.734528 2.911342 2.857611 2.699038 2.809096 3.014936 2.838345 2.989712 3.171238 3.056542 2.944075 2.923688 2.837084 2.968460 2.779118 2.649149 2.605268 2.686152 2.596418 2.728921 2.667854 2.673890 2.620218 2.650676 2.728935 2.648918 2.639021 2.750284 2.645850 2.747838 2.728403 2.561493 2.823606 2.799537 2.753629 2.851864 2.926563 2.938889 5.046495 5.245737 5.222783 57.409031 57.401922 57.413956 57.406790 57.406331 57.396850 57.374244 57.396386 57.397020 57.385847 57.389296 57.382324 57.395746 105.849911 105.842331 105.841749 7.295771950687D+02 PT3378.700S 2018-03-25T10:48:03.000+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 33 34 35 36 37 38 O O O 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 H H -0.258333 -0.156008 -0.228544 -0.204095 -0.151880 -0.283157 0.145513 -0.130481 -0.732750 -0.653863 -0.705272 -0.706474 0.034436 0.279177 -0.700918 -0.705574 0.287990 0.205025 0.250777 0.260487 0.277453 0.271903 0.232541 0.226397 0.220922 0.212695 0.221448 0.221184 0.219251 0.210330 0.230456 0.230585 0.210780 0.232804 0.229744 0.219799 0.257010 0.228640 0.00000 -9.96730 -9.91985 -9.91388 -9.90912 -9.90709 -9.90188 -9.89610 -9.89331 -9.88520 -9.88340 -9.88144 -1.01007 -0.95955 -0.93323 -0.75048 -0.73483 -0.72092 -0.69303 -0.65042 -0.63202 -0.61334 -0.59095 -0.56438 -0.53494 -0.50554 -0.49891 -0.46833 -0.45385 -0.44007 -0.41917 -0.41645 -0.40309 -0.40069 -0.39353 -0.38691 -0.37843 -0.36552 -0.36266 -0.35834 -0.35176 -0.34560 -0.33867 -0.33689 -0.33503 -0.32280 -0.31986 -0.31793 -0.31682 -0.30626 -0.29938 -0.29285 -0.28676 -0.28146 -0.26015 -0.23260 -0.22000 -0.20453 -0.07530 -0.04684 -0.02349 0.05134 0.07663 0.08474 0.09729 0.10132 0.10854 0.11044 0.11366 0.11580 0.12206 0.13344 0.13982 0.14263 0.14755 0.15076 0.15381 0.15921 0.16206 0.16798 0.17147 0.17424 0.17907 0.18350 0.18425 0.18630 0.18870 0.19191 0.19436 0.20049 0.20784 0.21406 0.22018 0.22107 0.23799 0.24529 0.26052 0.26773 0.27152 0.27654 0.28188 0.28351 0.29505 0.29892 0.30199 0.31379 0.31669 0.32607 0.33044 0.33762 0.34867 0.35572 0.36030 0.36716 0.38287 0.38956 0.39562 0.40326 0.40818 0.42646 0.42935 0.44368 0.45054 0.46095 0.46527 0.47349 0.48715 0.50394 0.52099 0.52550 0.53837 0.56567 0.57658 0.59090 0.60594 0.61125 0.64223 0.68968 0.71426 0.71765 0.74895 0.77450 0.80878 0.81475 0.83328 0.84418 0.85923 0.87264 0.91244 0.92418 0.94414 0.95253 0.95919 0.96134 0.97882 0.99220 1.01021 1.03684 1.04948 1.05635 1.07081 1.08033 1.08520 1.08745 1.09592 1.10859 1.12527 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13245 0.85921 0.95523 0.90216 0.98700 1.20479 1.21216 0.17311 0.41340 0.42447 1.13256 0.85911 0.97958 0.86175 1.04783 1.08360 1.23100 0.37632 0.21948 0.39972 1.13253 0.85917 0.97459 0.85625 1.29877 1.03883 1.04040 0.44623 0.27200 0.33755 1.17428 0.81404 0.72387 0.62029 0.88155 0.89915 0.86779 0.08697 0.08068 0.02849 1.17434 0.81413 0.72610 0.58301 0.85555 0.90195 0.85736 0.06180 0.13332 0.04931 1.17447 0.81407 0.75119 0.52337 0.84737 0.90975 0.81846 0.08558 0.16376 0.18944 1.17473 0.81374 0.79568 0.39980 0.71321 0.86544 0.84044 0.15347 0.02857 0.05809 1.17448 0.81403 0.75738 0.47345 0.86518 0.90510 0.80404 0.03759 0.12157 0.15963 1.17425 0.81433 0.72594 0.69927 0.92818 0.92670 0.84920 0.23416 0.21786 0.13863 1.17420 0.81408 0.72601 0.71232 0.87309 0.94473 0.89415 0.11261 0.21800 0.14411 1.17428 0.81433 0.72652 0.68900 0.91995 0.91839 0.85699 0.23502 0.22868 0.12798 1.17428 0.81433 0.72659 0.68908 0.88018 0.89903 0.91694 0.16738 0.18997 0.23052 1.17452 0.81408 0.75191 0.53764 0.67832 0.93334 0.90659 0.01548 0.12953 0.02860 1.17465 0.81393 0.80595 0.25070 0.86197 0.80911 0.75882 0.02632 0.09537 0.12857 1.17423 0.81432 0.72654 0.69091 0.90823 0.92668 0.88407 0.18521 0.21616 0.15763 1.17423 0.81434 0.72734 0.68306 0.91741 0.92206 0.87993 0.20043 0.20710 0.15197 0.50493 0.23395 0.51637 0.27806 0.51454 0.25370 0.51488 0.23998 0.50481 0.22562 0.50104 0.24120 0.50801 0.25135 0.51019 0.26662 0.51055 0.27546 0.51011 0.28168 0.51116 0.26688 0.51082 0.27314 0.51083 0.27529 0.51003 0.28127 0.51084 0.26210 0.51306 0.25269 0.50767 0.28302 0.50930 0.25879 0.50819 0.26470 0.50755 0.28003 0.50910 0.23933 0.50772 0.26654 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 H H H H H H H H H H H H H H H H H H H H H H -0.263989 -0.190936 -0.256321 -0.177110 -0.156867 -0.277454 0.156825 -0.112455 -0.708534 -0.613305 -0.691145 -0.688292 0.029989 0.274603 -0.683978 -0.677883 0.261124 0.205565 0.231760 0.245147 0.269561 0.257765 0.240640 0.223187 0.213990 0.208205 0.221957 0.216041 0.213876 0.208700 0.227052 0.234247 0.209309 0.231904 0.227107 0.212418 0.251563 0.225737 0.00000 2.14971156e-01 -6.16995158e-01 -6.74338997e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5464 -1.5682 -1.7140 2.3866 -79.1669 -106.6185 -97.7523 2.8558 -1.6084 -2.1231 15.3457 -12.1059 -3.2397 2.8558 -1.6084 -2.1231 97.7952 -5.7367 -8.6581 1.6941 -5.2580 -23.1633 14.5145 -5.0081 -13.5449 8.6394 -6137.1115 -482.2716 -1220.4956 -40.7715 165.9519 -24.3655 -48.2874 177.4489 -30.0414 -1188.6445 -1313.2402 -282.5070 5.6670 54.4673 -14.5937 0 -733.2880167 9.085E-9 6.209E-5 11.4091279,-9.0004533,-2.4086746,2.1231862,-1.1957834,-1.5784478 C01 [X(C13H22O3)] 0.2149712 -0.6169952 -0.674339 @ 0.000046919 0.000022661 -0.000010601 0.000018556 -0.000037785 0.000030921 -0.000062626 0.000031153 -0.000079206 0.000356419 -0.000002127 0.000165545 -0.000053169 -0.000055071 0.000084430 -0.000123268 -0.000186488 -0.000133390 -0.000155037 0.000116951 -0.000048796 0.000017989 0.000102551 -0.000018325 -0.000018902 0.000013053 -0.000026704 -0.000006117 0.000008211 -0.000022575 0.000002745 0.000018926 0.000000900 0.000017267 -0.000012798 -0.000030307 -0.000070261 0.000060058 -0.000049944 0.000147627 -0.000073116 0.000089048 0.000007300 -0.000053556 0.000092044 0.000030678 -0.000020723 -0.000098825 -0.000108530 0.000064194 0.000062018 -0.000007928 0.000055062 -0.000018939 0.000004829 -0.000004017 -0.000021041 -0.000025527 -0.000013018 -0.000010721 -0.000019769 -0.000065849 -0.000059330 -0.000004512 0.000027528 0.000014776 -0.000021727 0.000024425 0.000018813 0.000044485 -0.000003217 0.000010835 -0.000019604 -0.000030857 0.000022709 0.000012685 0.000031673 -0.000004670 0.000034159 -0.000026841 -0.000038793 -0.000017008 -0.000019401 -0.000025762 -0.000037312 -0.000010849 -0.000005960 0.000002899 0.000033011 -0.000016859 -0.000007911 0.000000020 0.000040464 0.000041072 -0.000003815 -0.000003928 0.000004073 -0.000012959 -0.000007790 -0.000026444 -0.000014497 -0.000037977 -0.000008968 0.000025762 0.000009886 0.000033937 -0.000014138 0.000063938 -0.000017931 0.000000384 0.000048411 -0.000011088 0.000025500 0.000015704 204.13729999999993 AuxInfo=1/0/N:11,12,15,16,9,8,6,10,5,13,4,7,14,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,12.3,13.3,14.1,15.1/rA:38OO1O1CCC3C3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s4;s5s6;s4;s7;s5;s5;s1;s1s3s10;s13;s13;s4;s5;s6;s8;s10;s10;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000278521 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:11,12,15,16,9,8,6,10,5,13,4,7,14,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,12.3,13.3,14.1,15.1/rA:38OO1O1CCC3C3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s4;s5s6;s4;s7;s5;s5;s1;s1s3s10;s13;s13;s4;s5;s6;s8;s10;s10;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14663.inp" -scrdir="/scratch/" chk=000278521-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 000278521 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 1 1 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 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 1.0078250 1.0078250 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 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| 0.000366 0.000074 0.083034 0.027888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.169081e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.4689138986 204 472 204 62 62 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 0 204.13729999999993 AuxInfo=1/0/N:11,12,15,16,9,8,6,10,5,13,4,7,14,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,12.3,13.3,14.1,15.1/rA:38OO1O1CCC3C3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s4;s5s6;s4;s7;s5;s5;s1;s1s3s10;s13;s13;s4;s5;s6;s8;s10;s10;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.037351 0.000000 2.335913 4.058217 0.000000 4.536429 2.459573 3.237593 0.000000 7.207984 5.023723 6.400527 3.995402 0.000000 5.463646 3.403829 4.215359 1.532219 2.553594 0.000000 3.523541 1.256625 3.075803 1.533338 4.452842 2.518743 0.000000 5.941719 3.555743 5.147435 2.577041 1.517991 1.358976 2.956198 0.000000 5.622324 2.861298 4.303397 1.547959 4.776494 2.541036 2.555427 3.458955 0.000000 2.397164 2.435372 2.474339 2.617408 4.852396 3.238292 1.546822 3.554887 3.949357 0.000000 7.211003 5.629782 6.751172 4.930282 1.552302 3.606676 5.039323 2.525759 5.972810 5.002168 0.000000 8.385127 5.597003 7.659544 4.895101 1.552450 3.600708 5.326661 2.522330 5.283292 5.990316 2.552170 0.000000 1.515838 5.310867 2.798149 5.621675 8.556924 6.654592 4.807914 7.290558 6.573721 3.815033 8.590014 9.777154 0.000000 1.388403 3.385064 1.256577 3.269139 6.119698 4.187640 2.536383 4.830227 4.457467 1.524829 6.302517 7.335042 2.478492 0.000000 2.417615 6.333400 4.194159 6.909183 9.470415 7.820785 5.933869 8.288469 7.937932 4.762751 9.286865 10.699957 1.529617 3.672164 0.000000 2.475769 5.316503 3.304663 5.807131 9.205096 7.080043 5.041277 7.815775 6.424216 4.474646 9.446498 10.297737 1.534533 3.186929 2.573166 0.000000 4.195074 3.214282 2.427859 1.110668 4.655068 2.143639 2.128207 3.363956 2.185032 2.693386 5.476092 5.728623 5.071953 2.837167 6.439154 5.298303 0.000000 7.589603 5.670764 6.477484 4.180238 1.109330 2.648641 4.939468 2.143776 4.927565 5.311275 2.173017 2.173785 8.836345 6.400312 9.821671 9.496636 4.649633 0.000000 6.094951 4.431226 4.523182 2.232195 2.778871 1.100759 3.469833 2.123564 3.031370 4.033216 3.882158 3.874000 7.154817 4.750182 8.365366 7.611998 2.423162 2.407423 0.000000 5.664760 2.918295 5.279297 2.818200 2.226364 2.132049 2.644420 1.103556 3.623805 3.294748 2.862210 2.848018 7.097914 4.728034 8.003447 7.576086 3.743634 3.110987 3.104423 0.000000 2.400643 2.565805 3.335384 3.523211 5.276587 4.051376 2.176143 4.059984 4.728540 1.099600 5.214924 6.303978 3.916163 2.160265 4.567536 4.618093 3.752251 5.898867 4.939223 3.535246 0.000000 3.107185 3.213921 2.798552 2.738045 4.169491 2.842015 2.165289 3.080280 4.248182 1.105649 4.177580 5.475576 4.439097 2.140300 5.311136 5.297730 2.747208 4.537353 3.490502 3.062427 1.808059 0.000000 6.130739 2.682066 5.137485 2.189583 4.623761 2.850116 2.788238 3.358122 1.102782 4.309973 5.855238 4.839862 7.204471 5.072464 8.482318 7.039213 3.100356 4.953764 3.516755 3.300786 4.895928 4.645131 0.000000 5.408784 2.979505 4.140757 2.199863 5.828110 3.502115 2.841823 4.448559 1.104624 4.166892 6.948379 6.355040 6.182012 4.370225 7.591523 5.797831 2.503332 5.992361 3.972273 4.494008 4.909299 4.679898 1.786762 0.000000 6.459635 3.940979 4.849776 2.191881 4.864179 2.740247 3.510019 3.774841 1.104423 4.781383 6.196892 5.320052 7.328328 5.208429 8.739609 7.196426 2.561829 4.788515 2.833169 4.197723 5.648537 4.901258 1.793001 1.792656 0.000000 7.056850 5.343365 6.936726 5.152641 2.202409 4.028738 4.952462 2.791061 6.173521 4.889738 1.106880 2.825506 8.504779 6.302321 9.097074 9.343726 5.808359 3.101018 4.550237 2.680331 4.874912 4.212996 5.922991 7.089886 6.562772 0.000000 6.601657 5.655459 6.124613 4.803151 2.207599 3.570838 4.883892 2.792105 6.046125 4.555958 1.104894 3.522089 7.910129 5.713738 8.563658 8.881471 5.147664 2.519439 3.760332 3.213445 4.825840 3.592161 6.112065 6.950288 6.288269 1.789395 0.000000 8.261442 6.706955 7.762042 5.934735 2.201738 4.531548 6.131154 3.489307 6.906556 6.090012 1.106000 2.783299 9.619517 7.357458 10.279209 10.516170 6.454191 2.528099 4.640812 3.876758 6.291769 5.227433 6.764641 7.920249 7.027202 1.787459 1.791740 0.000000 9.306474 6.680173 8.564777 5.904622 2.201905 4.525702 6.370146 3.486870 6.317268 6.926773 2.785668 1.106036 10.695269 8.260933 11.574904 11.288603 6.668993 2.526897 4.631927 3.867500 7.223201 6.315565 5.905063 7.402973 6.263993 3.160184 3.798017 2.558641 0.000000 8.295760 5.310030 7.856524 5.120109 2.202244 4.025046 5.257375 2.789275 5.485776 5.932556 2.823470 1.106786 9.745811 7.372256 10.586867 10.236276 6.057913 3.101371 4.544548 2.666282 6.065774 5.546034 4.883442 6.489819 5.712020 2.645851 3.846300 3.153639 1.788202 0.000000 8.656542 5.592742 7.741053 4.736296 2.206686 3.556909 5.376348 2.782516 4.814794 6.272478 3.521351 1.104501 9.995562 7.533483 11.032748 10.374421 5.595858 2.521988 3.744216 3.185953 6.689922 5.862472 4.319923 5.890127 4.708376 3.845697 4.381437 3.797407 1.792750 1.787819 0.000000 2.118493 5.767033 2.447867 5.600791 8.501634 6.548690 5.054723 7.306608 6.610585 4.039406 8.555549 9.810834 1.105992 2.570904 2.193387 2.179019 4.871283 8.645654 6.886900 7.279719 4.375277 4.450384 7.367562 6.267948 7.229379 8.608051 7.795338 9.544141 10.685918 9.901731 10.013367 0.000000 3.398345 7.294074 4.867738 7.771594 10.468053 8.732578 6.886158 9.281137 8.737259 5.768766 10.307407 11.721961 2.169125 4.556915 1.105042 2.845356 7.212655 10.765139 9.213279 9.040154 5.644268 6.298793 9.340416 8.311610 9.493850 10.157856 9.551037 11.289244 12.597013 11.642102 12.025448 2.556364 0.000000 2.653007 6.595037 4.372725 7.037368 9.187041 7.755420 6.083249 8.131334 8.221813 4.729694 8.844847 10.477570 2.183028 3.791272 1.103230 3.525022 6.571124 9.524306 8.261780 7.885661 4.498035 5.075514 8.760688 8.013947 8.991504 8.667616 8.051780 9.781402 11.282998 10.386207 10.904163 2.525912 1.791726 0.000000 2.666823 6.180953 4.777390 7.145178 9.655678 8.091108 5.992774 8.440589 8.100786 4.909344 9.454915 10.784353 2.179758 4.046027 1.103983 2.823425 6.828337 10.118708 8.753062 8.015417 4.498284 5.585032 8.520326 7.732506 8.992961 9.141083 8.819534 10.465889 11.684209 10.559309 11.129412 3.108150 1.791628 1.790841 0.000000 3.442023 6.397249 4.103144 6.777429 10.224321 8.056058 6.106763 8.849865 7.339198 5.526960 10.460802 11.346186 2.173497 4.164906 2.840172 1.105377 6.182013 10.464180 8.515768 8.652560 5.687068 6.290962 8.004344 6.650939 8.045256 10.390193 9.851952 11.517656 12.328881 11.315063 11.405916 2.549432 2.665938 3.849928 3.188441 0.000000 2.749381 4.859600 2.796575 5.088995 8.727920 6.447276 4.533058 7.306546 5.560301 4.237539 9.135430 9.782950 2.185792 2.962268 3.522976 1.102637 4.534101 8.955841 6.924678 7.148575 4.598017 5.059267 6.245261 4.865948 6.270371 9.111931 8.621784 10.207196 10.791461 9.786649 9.760516 2.493592 3.846604 4.353493 3.829909 1.787924 0.000000 2.713844 5.098143 3.994083 6.050792 9.378699 7.350721 5.078906 7.955435 6.579037 4.613907 9.604161 10.365120 2.182537 3.592836 2.827870 1.104122 5.730527 9.785708 8.009745 7.567908 4.540594 5.562055 7.040478 5.928824 7.457149 9.380789 9.124532 10.692746 11.382946 10.188475 10.451202 3.097017 3.205096 3.828779 2.629223 1.791810 1.796901 0.000000 C13H22O3 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 0 204.13729999999993 AuxInfo=1/0/N:11,12,15,16,9,8,6,10,5,13,4,7,14,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,12.3,13.3,14.1,15.1/rA:38OO1O1CCC3C3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s4;s5s6;s4;s7;s5;s5;s1;s1s3s10;s13;s13;s4;s5;s6;s8;s10;s10;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9715213 0.1987694 0.1815739 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= 49230 LenC2= 8603 LenP2D= 27239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.08D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 200 200 200 200 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -732.827211595174 -732.977245449028 -0.150033853854 -733.077964630913 -0.100719181885 -732.377129386663 0.700835244250 -733.232044128548 -0.854914741885 -733.283271941041 -0.051227812493 -733.287622454564 -0.004350513522 -733.287847286156 -0.000224831592 -733.287862537249 -0.000015251094 -733.288010143240 -0.000147605990 -733.288009609884 0.000000533356 -733.288010389621 -0.000000779737 -733.288010391823 -0.000000002202 -733.288010429412 -0.000000037589 -733.288010430872 -0.000000001460 -733.288010430954 -0.000000000082 -733.288010430998 -0.000000000044 -733.288010431 17 7.295772364326e+02 -3.912541980967e+03 1.348207820205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943055. 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= 20910 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= 8.80D-15 1.00D-09 XBig12= 1.80D+02 4.77D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 9.73D+01 2.12D+00. 114 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 1.07D-01 2.66D-02. 114 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 5.06D-05 5.22D-04. 52 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 2.50D-09 4.30D-06. 3 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 1.29D-13 4.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 511 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.844 -3.690 142.676 2.637 -4.296 128.556 253.966 -10.621 223.634 10.277 -18.487 268.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2176.900S 2018-03-25T10:57:19.000+02:00 -18.80831 -18.76508 -18.76359 -10.03724 -9.99670 -9.96730 -9.91985 -9.91388 -9.90912 -9.90709 -9.90189 -9.89610 -9.89331 -9.88520 -9.88341 -9.88144 -1.01007 -0.95955 -0.93322 -0.75048 -0.73483 -0.72092 -0.69303 -0.65042 -0.63202 -0.61334 -0.59095 -0.56438 -0.53494 -0.50554 -0.49891 -0.46833 -0.45385 -0.44007 -0.41917 -0.41645 -0.40309 -0.40069 -0.39353 -0.38691 -0.37843 -0.36552 -0.36266 -0.35834 -0.35176 -0.34560 -0.33867 -0.33689 -0.33503 -0.32279 -0.31986 -0.31793 -0.31682 -0.30626 -0.29938 -0.29285 -0.28676 -0.28146 -0.26014 -0.23260 -0.22001 -0.20453 -0.07530 -0.04684 -0.02350 0.05134 0.07663 0.08474 0.09730 0.10133 0.10854 0.11044 0.11366 0.11580 0.12206 0.13345 0.13982 0.14263 0.14755 0.15077 0.15382 0.15921 0.16205 0.16797 0.17145 0.17423 0.17906 0.18349 0.18425 0.18631 0.18870 0.19191 0.19436 0.20050 0.20784 0.21406 0.22018 0.22107 0.23798 0.24528 0.26050 0.26773 0.27152 0.27654 0.28188 0.28351 0.29504 0.29892 0.30199 0.31379 0.31668 0.32607 0.33044 0.33762 0.34867 0.35573 0.36030 0.36717 0.38288 0.38956 0.39564 0.40326 0.40819 0.42646 0.42936 0.44369 0.45055 0.46095 0.46527 0.47350 0.48715 0.50393 0.52099 0.52551 0.53834 0.56568 0.57656 0.59090 0.60594 0.61124 0.64222 0.68969 0.71426 0.71766 0.74896 0.77450 0.80876 0.81475 0.83328 0.84419 0.85921 0.87265 0.91244 0.92418 0.94414 0.95253 0.95919 0.96134 0.97882 0.99220 1.01020 1.03683 1.04949 1.05635 1.07081 1.08033 1.08519 1.08744 1.09592 1.10859 1.12528 1.12734 1.13279 1.13419 1.15510 1.16682 1.19306 1.22253 1.24026 1.25798 1.26858 1.33678 1.37132 1.40148 1.43722 1.66269 1.71587 1.73741 22.37009 22.43666 22.47553 22.51812 22.54703 22.59928 22.61865 22.62461 22.62538 22.63980 22.67190 22.67747 22.73231 41.50604 41.53539 41.55154 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 H H H H H H H H H H H H H H H H H H H H H H -0.263979 -0.190963 -0.256320 -0.177029 -0.156836 -0.277477 0.156933 -0.112414 -0.708650 -0.613438 -0.691158 -0.688322 0.029977 0.274614 -0.684010 -0.677845 0.261113 0.205541 0.231769 0.245099 0.269575 0.257779 0.240652 0.223214 0.214021 0.208209 0.221955 0.216047 0.213884 0.208703 0.227059 0.234280 0.209307 0.231908 0.227108 0.212407 0.251565 0.225722 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 O O O C C C C C C C C C C C C C -0.263979 -0.190963 -0.256320 0.084084 0.048706 -0.045708 0.156933 0.132685 -0.030764 -0.086084 -0.044947 -0.038677 0.264257 0.274614 -0.015686 0.011848 0.00000 -2.54463829e-01 -7.09776413e-01 -5.59619862e-01 1.91844433e+02 -3.69049863e+00 1.42676230e+02 2.63704896e+00 -4.29604074e+00 1.28555701e+02 -11.7666 -5.1190 0.0002 0.0008 0.0009 5.0104 12.0110 19.1097 22.8092 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 11.8890 18.9612 22.5548 45.3184 56.9605 72.6492 84.5394 94.6252 116.5954 147.5249 164.1625 187.4466 196.6992 198.2643 209.8383 234.7774 242.2291 266.2416 275.6764 299.6412 332.7279 365.7918 386.1751 412.8104 444.4488 454.4049 458.4684 499.6524 533.4533 612.5824 636.7416 724.4442 763.7427 790.1803 831.4267 846.1239 880.6083 908.8086 914.3284 926.9988 930.6698 941.2375 945.4794 952.6079 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2.1320 2.2092 2.2379 2.0317 1.8074 1.9076 1.5724 1.4781 1.4742 1.3440 1.3102 1.3263 1.4619 1.4845 1.3626 1.5428 1.1978 1.2572 1.1945 1.2063 1.2272 1.0919 1.0519 1.0470 1.0452 1.0508 1.0465 1.0510 1.0514 1.0478 1.0550 1.0478 9.5244 9.1735 6.4131 1.0819 1.0349 1.0353 1.0843 1.0351 1.0356 1.0359 1.0614 1.0866 1.0915 1.0999 1.0987 1.1004 1.0996 1.0906 1.0994 1.0991 1.0987 1.1007 1.1002 1.1008 1.1001 0.0003 0.0007 0.0009 0.0049 0.0074 0.0149 0.0211 0.0165 0.0218 0.0522 0.0509 0.0217 0.0363 0.0241 0.0287 0.0414 0.0515 0.1315 0.1236 0.1204 0.1575 0.2158 0.3348 0.2426 0.3668 0.2891 0.3798 0.5277 0.7545 0.8259 1.3860 0.9779 1.2951 1.6383 0.7804 0.9720 1.4266 1.1958 0.5841 0.6105 1.3130 0.9415 0.8794 0.7735 1.0646 0.6510 1.0030 1.4688 1.3878 1.2773 1.5940 1.5653 1.6937 1.7211 1.6047 1.4825 1.5756 1.3419 1.3442 1.4162 1.3023 1.3055 1.3244 1.5118 1.5427 1.4323 1.6566 1.3302 1.4163 1.3538 1.3750 1.4132 1.3256 1.3152 1.3242 1.3223 1.3318 1.3284 1.3434 1.3442 1.3474 1.3727 1.3655 14.5397 14.4147 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