Gaussian 09 GINC-KIMIK2031 CBGUSER 000224530 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:11,12,8,9,20,19,18,17,16,13,5,6,4,15,14,10,7,3,2,1/E:(1,2)(3,4)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.2/rA:44ONN2CCCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s5;s6;s3s7;s8;s9;s10;s3;s14;s13s15;s14;s15;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29969.inp" -scrdir="/scratch/" chk=000224530.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 000224530 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 16 14 14 12 12 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 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 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 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 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 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 7 39 4 5 6 10 14 7 21 22 8 23 24 9 25 26 10 27 11 28 29 12 30 31 13 32 33 34 35 36 37 16 38 15 17 16 18 40 19 41 20 42 20 43 44 1.4445 0.9787 1.4946 1.5014 1.5002 1.3325 1.3923 1.5435 1.1107 1.1178 1.5404 1.1107 1.1139 1.5391 1.1098 1.1152 1.5232 1.1158 1.5253 1.11 1.1072 1.5253 1.1092 1.1081 1.4364 1.0968 1.1 1.0934 1.0959 1.0961 1.0962 1.37 1.0887 1.4237 1.4338 1.4313 1.4283 1.0896 1.3714 1.0905 1.3729 1.089 1.4271 1.0896 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 7 4 4 5 10 2 2 2 7 7 21 2 2 2 8 8 23 2 2 2 9 9 25 1 1 1 4 4 10 5 5 5 11 11 28 6 6 6 12 12 30 3 3 7 8 8 8 32 32 33 9 9 9 35 35 36 10 10 16 3 3 15 14 14 16 13 13 15 14 14 19 15 15 20 17 17 20 18 18 19 1 2 2 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 39 5 6 6 14 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 4 10 27 10 27 27 11 28 29 28 29 29 12 30 31 30 31 31 7 13 13 32 33 34 33 34 34 35 36 37 36 37 37 16 38 38 15 17 17 16 18 18 15 40 40 19 41 41 20 42 42 20 43 43 19 44 44 110.3253 111.1163 110.7995 111.7349 118.3765 110.613 114.0301 109.1796 109.0121 107.8212 105.9136 110.8842 112.6239 108.0384 109.7178 108.5842 106.8195 109.2533 113.139 108.2328 110.5129 109.0566 106.5226 102.7285 108.8844 108.0586 114.2438 111.5962 110.8293 112.2478 109.8947 108.7294 109.5933 110.0022 106.1891 111.2875 109.1874 110.1283 110.3774 110.0825 105.6223 115.8578 123.2087 120.9244 111.7232 110.6218 111.6914 106.4919 108.0395 108.0538 111.816 111.7121 111.0325 107.4892 107.3153 107.233 118.8836 118.6346 122.4762 121.7374 118.4814 119.7812 118.0043 118.9583 123.0374 119.7808 121.2719 118.9472 119.6434 118.2677 122.0889 120.2498 118.7054 121.0448 120.7356 120.7054 118.559 120.6317 120.8151 118.5532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 14 14 10 10 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 4 4 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 7 7 10 10 38 38 3 3 17 17 3 3 15 15 14 14 18 18 14 14 16 16 14 14 41 41 15 15 42 42 17 17 43 43 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 10 27 7 21 22 7 21 22 8 23 24 8 23 24 9 25 26 9 25 26 7 13 15 17 1 10 27 1 10 27 1 10 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 3 13 3 13 3 13 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 38 16 38 15 40 15 40 16 18 16 18 19 41 19 41 13 40 13 40 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 44 -177.7646 60.7567 -59.6955 -73.9983 49.2851 167.5101 161.1579 -75.5587 42.6663 166.2634 -70.3541 47.3822 -69.421 53.9615 171.6978 -76.8077 46.7593 164.56 158.6994 -77.7335 40.0672 -179.9428 1.1496 -0.6503 179.4303 -153.7425 -35.9914 90.7132 80.1165 -162.1324 -35.4278 -34.4276 83.3235 -149.9719 -68.4071 53.8247 169.6599 166.5547 -71.2135 44.6216 50.1444 172.3762 -71.7886 -176.022 -53.9308 61.6144 58.8711 -179.0377 -63.4925 -57.9043 64.1869 179.7321 -119.669 59.2656 126.1615 -54.904 -0.9395 177.995 -61.5319 56.9206 177.3215 176.0653 -65.4822 54.9187 59.673 178.1256 -61.4735 -59.8903 60.6286 -179.7179 178.7103 -60.7708 58.8827 62.4998 -176.9813 -57.3278 -0.9896 179.847 -179.8436 0.9929 0.2873 -179.6006 179.417 -0.471 0.0039 -179.9945 179.9224 -0.0761 -179.9908 -0.0265 0.0881 -179.9476 0.1622 -179.9473 -179.8395 0.0511 0.0203 -179.9334 -179.9781 0.0682 -0.0438 179.9445 179.9934 -0.0184 0.0245 -179.9683 179.9771 -0.0157 -0.0127 179.9802 179.9988 -0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12890 LenP2D= 40987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.40D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00248 0.00297 0.00309 0.00425 0.00429 0.00435 0.00571 0.00797 0.01056 0.01533 0.01691 0.01706 0.01758 0.01891 0.01928 0.01944 0.01963 0.02031 0.02080 0.02094 0.02133 0.02169 0.02265 0.02405 0.03435 0.03587 0.04056 0.04405 0.04602 0.04806 0.04836 0.05033 0.05290 0.05403 0.05524 0.05534 0.05539 0.05623 0.05671 0.05716 0.07993 0.08218 0.08412 0.09066 0.09487 0.09691 0.12098 0.12283 0.12913 0.12997 0.13302 0.15045 0.15749 0.15858 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16010 0.16021 0.16044 0.16350 0.16721 0.19309 0.19350 0.20062 0.21352 0.22005 0.22167 0.22339 0.22710 0.23321 0.23944 0.24432 0.24695 0.25040 0.26388 0.27507 0.28210 0.28995 0.29788 0.29879 0.30146 0.30401 0.31366 0.31948 0.32085 0.32222 0.32418 0.32531 0.32561 0.32672 0.32713 0.32849 0.33149 0.33709 0.33968 0.34070 0.34129 0.34170 0.34330 0.34513 0.34750 0.34858 0.34874 0.34921 0.34938 0.34970 0.35403 0.36268 0.36888 0.38128 0.38754 0.39373 0.40031 0.41053 0.43244 0.45298 0.48524 0.49339 0.50066 0.52523 0.56885 RFO step: Lambda=-4.49400039D-08. 1 2 0.00068329 0.00000028 0.00000019 0.00000007 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 R41 R42 R43 R44 R45 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 A78 A79 A80 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 2.80570 1.87272 2.79677 2.81533 2.80945 2.55041 2.62978 2.91767 2.11465 2.08686 2.92347 2.11930 2.08887 2.92006 2.11965 2.08809 2.87708 2.09287 2.91575 2.09388 2.09547 2.91766 2.09118 2.09346 2.71600 2.08914 2.08650 2.08954 2.09129 2.09110 2.08827 2.62967 2.06635 2.73707 2.70327 2.71263 2.70467 2.07212 2.64210 2.06837 2.64172 2.07296 2.70523 2.07037 2.07035 1.89069 1.96958 1.94625 1.97631 2.06563 1.99300 1.96411 1.89723 1.87707 1.86595 1.85950 1.98773 1.94058 1.87960 1.90883 1.87697 1.86478 1.98354 1.94234 1.88661 1.90677 1.88311 1.85605 1.80680 1.93364 1.91699 1.99946 1.94576 1.86153 1.97362 1.92657 1.87565 1.91506 1.92016 1.84825 1.95201 1.88964 1.92464 1.92894 1.90506 1.86143 2.02264 2.14559 2.11408 1.93579 1.92344 1.94206 1.87316 1.88870 1.89880 1.94044 1.93961 1.94166 1.87861 1.88048 1.88022 2.08310 2.07884 2.12123 2.13430 2.06767 2.08122 2.04922 2.08096 2.15300 2.08847 2.11083 2.08388 2.10030 2.05534 2.12754 2.10137 2.07944 2.10238 2.10252 2.09538 2.08528 2.10000 2.09715 2.08604 -3.02042 1.11130 -0.94076 -1.17707 0.96921 3.02467 2.85863 -1.27827 0.77718 2.83125 -1.28594 0.75145 -1.22011 0.94589 2.98328 -1.33585 0.82558 2.85759 2.70343 -1.41832 0.61368 3.10919 0.01224 -0.00588 3.13610 -2.90971 -0.80225 1.31373 1.18064 -2.99509 -0.87911 -0.81069 1.29677 -2.87044 -1.03172 1.12111 3.12894 3.06846 -1.06190 0.94594 1.04957 -3.08079 -1.07295 -3.10635 -0.97695 1.05350 0.99621 3.12561 -1.12713 -1.01462 1.11478 -3.13796 -2.01481 1.08301 2.23251 -0.95285 0.07088 -3.11448 -1.07179 1.00001 3.10792 3.05223 -1.15916 0.94875 1.02549 3.09728 -1.07799 -1.04372 1.04848 -3.13965 3.13278 -1.05821 1.03684 1.09085 -3.10014 -1.00509 -0.01092 3.12626 -3.10560 0.03159 0.00277 -3.13770 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0.00006 -0.00025 -0.00025 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00007 -0.00007 0.00002 0.00001 0.00006 0.00004 0.00003 0.00001 0.00003 0.00001 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00005 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00004 2.80603 1.87272 2.79694 2.81556 2.80968 2.55044 2.62979 2.91756 2.11460 2.08687 2.92339 2.11922 2.08888 2.92002 2.11960 2.08810 2.87706 2.09282 2.91584 2.09386 2.09551 2.91769 2.09118 2.09347 2.71599 2.08914 2.08649 2.08953 2.09129 2.09110 2.08827 2.62966 2.06636 2.73712 2.70325 2.71263 2.70466 2.07213 2.64215 2.06837 2.64177 2.07297 2.70522 2.07037 2.07035 1.89056 1.96956 1.94604 1.97613 2.06563 1.99294 1.96403 1.89711 1.87717 1.86608 1.85954 1.98757 1.94045 1.87956 1.90895 1.87708 1.86488 1.98340 1.94223 1.88671 1.90683 1.88320 1.85607 1.80681 1.93360 1.91686 1.99950 1.94585 1.86155 1.97360 1.92661 1.87570 1.91505 1.92011 1.84825 1.95209 1.88962 1.92459 1.92894 1.90508 1.86139 2.02262 2.14559 2.11411 1.93575 1.92339 1.94199 1.87322 1.88871 1.89889 1.94046 1.93960 1.94160 1.87861 1.88051 1.88023 2.08311 2.07884 2.12123 2.13430 2.06767 2.08122 2.04920 2.08095 2.15303 2.08849 2.11082 2.08388 2.10031 2.05538 2.12749 2.10138 2.07949 2.10231 2.10252 2.09531 2.08536 2.09999 2.09708 2.08612 -3.02078 1.11091 -0.94107 -1.17674 0.96958 3.02495 2.85941 -1.27746 0.77791 2.83155 -1.28570 0.75173 -1.22027 0.94566 2.98310 -1.33611 0.82521 2.85724 2.70353 -1.41834 0.61370 3.10942 0.01218 -0.00584 3.13618 -2.91007 -0.80264 1.31347 1.18034 -2.99541 -0.87931 -0.81114 1.29629 -2.87079 -1.03260 1.12023 3.12811 3.06777 -1.06259 0.94530 1.04863 -3.08173 -1.07384 -3.10682 -0.97738 1.05298 0.99593 3.12537 -1.12745 -1.01500 1.11444 -3.13838 -2.01501 1.08309 2.23230 -0.95278 0.07051 -3.11457 -1.07233 0.99949 3.10743 3.05166 -1.15970 0.94824 1.02495 3.09677 -1.07847 -1.04401 1.04820 -3.13996 3.13245 -1.05852 1.03650 1.09057 -3.10041 -1.00538 -0.01086 3.12632 -3.10584 0.03134 0.00272 -3.13772 -3.13435 0.00839 -0.00168 3.14120 3.13949 -0.00081 -3.13997 0.00102 0.00204 -3.14017 0.00306 -3.13966 -3.13988 0.00058 -0.00083 -3.14084 -3.14105 0.00212 -0.00162 3.13942 3.14061 -0.00153 0.00128 -3.14014 3.14127 -0.00015 -0.00005 3.14137 -3.14110 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000010 0.003759 0.000683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.324281e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 7 39 4 5 6 10 14 7 21 22 8 23 24 9 25 26 10 27 11 28 29 12 30 31 13 32 33 34 35 36 37 16 38 15 17 16 18 40 19 41 20 42 20 43 44 1.4847 0.991 1.48 1.4898 1.4867 1.3496 1.3916 1.544 1.119 1.1043 1.547 1.1215 1.1054 1.5452 1.1217 1.105 1.5225 1.1075 1.543 1.108 1.1089 1.544 1.1066 1.1078 1.4372 1.1055 1.1041 1.1057 1.1067 1.1066 1.1051 1.3916 1.0935 1.4484 1.4305 1.4355 1.4313 1.0965 1.3981 1.0945 1.3979 1.097 1.4315 1.0956 1.0956 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 7 4 4 5 10 2 2 2 7 7 21 2 2 2 8 8 23 2 2 2 9 9 25 1 1 1 4 4 10 5 5 5 11 11 28 6 6 6 12 12 30 3 3 7 8 8 8 32 32 33 9 9 9 35 35 36 10 10 16 3 3 15 14 14 16 13 13 15 14 14 19 15 15 20 17 17 20 18 18 19 1 2 2 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 39 5 6 6 14 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 4 10 27 10 27 27 11 28 29 28 29 29 12 30 31 30 31 31 7 13 13 32 33 34 33 34 34 35 36 37 36 37 37 16 38 38 15 17 17 16 18 18 15 40 40 19 41 41 20 42 42 20 43 43 19 44 44 108.3285 112.8485 111.5122 113.2342 118.352 114.1903 112.535 108.703 107.5479 106.9113 106.5417 113.8885 111.1869 107.693 109.3681 107.5422 106.8438 113.6486 111.2877 108.0947 109.25 107.8944 106.3437 103.522 110.7896 109.8352 114.5607 111.4839 106.6577 113.08 110.3845 107.4669 109.7251 110.0173 105.8968 111.8421 108.2683 110.2735 110.52 109.1522 106.6522 115.8886 122.9331 121.1279 110.9124 110.2052 111.272 107.324 108.2145 108.7931 111.1792 111.1314 111.2487 107.6362 107.7435 107.7288 119.353 119.1087 121.5378 122.2863 118.4689 119.2449 117.4115 119.2304 123.358 119.6607 120.9418 119.3975 120.3384 117.7626 121.899 120.3996 119.1431 120.4572 120.4656 120.0565 119.4779 120.321 120.1579 119.5212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 14 14 10 10 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 4 4 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 7 7 10 10 38 38 3 3 17 17 3 3 15 15 14 14 18 18 14 14 16 16 14 14 41 41 15 15 42 42 17 17 43 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 10 27 7 21 22 7 21 22 8 23 24 8 23 24 9 25 26 9 25 26 7 13 15 17 1 10 27 1 10 27 1 10 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 3 13 3 13 3 13 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 38 16 38 15 40 15 40 16 18 16 18 19 41 19 41 13 40 13 40 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 -173.0573 63.6729 -53.9017 -67.4411 55.5318 173.3006 163.7875 -73.2396 44.5292 162.2185 -73.6791 43.055 -69.907 54.1954 170.9295 -76.5387 47.3024 163.7278 154.8949 -81.2639 35.1614 178.1434 0.7012 -0.337 179.6852 -166.7141 -45.9654 75.2711 67.6455 -171.6057 -50.3692 -46.4493 74.2994 -164.464 -59.1133 64.2348 179.2751 175.8097 -60.8421 54.1981 60.1358 -176.516 -61.4758 -177.9805 -55.9749 60.3612 57.0788 179.0844 -64.5795 -58.1334 63.8722 -179.7917 -115.44 62.0522 127.9133 -54.5945 4.0612 -178.4466 -61.4088 57.2964 178.0707 174.8797 -66.4151 54.3592 58.756 177.4612 -61.7645 -59.8005 60.0735 -179.8889 179.495 -60.631 59.4065 62.5013 -177.6247 -57.5871 -0.6257 179.1215 -177.9375 1.8098 0.1586 -179.777 -179.5824 0.4821 -0.0945 179.9797 179.8832 -0.0426 -179.908 0.0577 0.1135 -179.9209 0.1736 -179.8898 -179.9039 0.0327 -0.0499 -179.9593 -179.9711 0.1195 -0.0924 179.8785 179.9434 -0.0857 0.073 -179.9159 179.9812 -0.0077 -0.0017 179.9872 -179.9727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:11,12,8,9,20,19,18,17,16,13,5,6,4,15,14,10,7,3,2,1/E:(1,2)(3,4)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.2/rA:44ONN2CCCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s5;s6;s3s7;s8;s9;s10;s3;s14;s13s15;s14;s15;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.630405 0.000000 3.397485 3.616066 0.000000 2.334857 1.494558 3.592658 0.000000 4.440263 1.501415 3.734674 2.470785 0.000000 4.675625 1.500211 5.037197 2.465098 2.484572 0.000000 1.444548 2.498054 2.421980 1.543477 3.095743 3.807519 0.000000 5.725671 2.505198 4.245450 3.823109 1.540403 3.065135 4.332589 0.000000 4.821744 2.478370 5.408767 3.095232 3.795433 1.539128 4.261357 4.221686 0.000000 2.414751 2.829367 1.332506 2.575471 3.448069 4.152235 1.523162 4.217742 4.338707 0.000000 5.789275 3.089089 3.525202 4.321526 2.545333 3.881504 4.406780 1.525343 4.628593 3.768590 0.000000 6.218522 3.838968 6.911561 4.474751 4.973519 2.529862 5.745444 5.202160 1.525334 5.859398 5.729497 0.000000 3.018588 3.220801 2.436280 3.144307 4.225604 4.167122 2.575279 4.774641 3.839566 1.436417 4.187389 5.270880 0.000000 4.568227 4.537765 1.392322 4.765355 4.668079 5.823870 3.715562 4.778398 6.004961 2.340432 3.653736 7.437263 2.781140 0.000000 4.965853 4.828921 2.459898 5.144130 5.289319 5.877521 4.297546 5.279699 5.705079 2.774839 4.066277 7.033281 2.423567 1.423743 0.000000 4.289716 4.231518 2.829326 4.433701 5.074029 5.088310 3.818522 5.264406 4.639327 2.416907 4.315654 5.938931 1.370033 2.447337 1.431334 0.000000 5.737787 5.644653 2.428623 5.942159 5.459728 6.961162 4.847477 5.371835 7.285508 3.641174 4.149684 8.691427 4.214894 1.433774 2.471955 3.765026 0.000000 6.360544 6.104609 3.746087 6.539387 6.486367 7.049757 5.723015 6.231765 6.789895 4.201327 4.847521 7.995927 3.748386 2.456907 1.428334 2.513571 2.827449 0.000000 6.923825 6.715462 3.679921 7.127468 6.579602 7.922549 6.091998 6.272158 8.108550 4.764824 4.885780 9.434004 5.040562 2.425148 2.819551 4.249856 1.371364 2.432653 0.000000 7.194366 6.916612 4.201899 7.387822 7.035195 7.963030 6.465142 6.662281 7.889537 4.993199 5.200627 9.119299 4.852189 2.809922 2.429121 3.755525 2.432606 1.372874 1.427073 0.000000 2.743094 2.195301 4.356700 1.110708 2.706681 2.904246 2.175536 4.208372 3.781657 3.494636 4.976707 4.974778 4.218364 5.629644 6.154046 5.517112 6.695364 7.556919 7.947697 8.329583 0.000000 2.345477 2.140326 4.229551 1.117838 3.425907 2.576383 2.165171 4.639525 2.664985 3.003825 5.060768 3.965844 3.110008 5.281941 5.401519 4.429631 6.579846 6.770479 7.684444 7.768762 1.778789 0.000000 4.910029 2.184214 4.688627 2.849616 1.110666 2.735561 3.698955 2.181943 4.226331 4.365719 3.488673 5.212900 5.181750 5.710932 6.381945 6.123015 6.446479 7.593286 7.601018 8.118898 2.648287 3.777039 0.000000 4.053311 2.128562 3.010794 2.598658 1.113902 3.428398 2.648220 2.169631 4.591525 3.000069 2.704201 5.898744 4.086661 4.064951 4.935623 4.921871 4.734651 6.160871 5.956399 6.582807 2.812907 3.679254 1.786149 0.000000 4.891324 2.188801 5.774572 2.669503 2.931463 1.109813 4.182367 3.737348 2.190372 4.853584 4.783351 2.780700 4.989699 6.703903 6.851220 6.035310 7.827266 8.076910 8.864948 8.978325 2.690809 2.714116 2.762356 3.854762 0.000000 5.642140 2.130981 5.467433 3.404456 2.567208 1.115155 4.620213 2.580447 2.175610 4.781504 3.512889 2.752430 4.805122 6.105833 6.157144 5.521846 7.114001 7.200320 7.985317 8.025208 3.793159 3.661060 2.782999 3.641175 1.783029 0.000000 2.081104 3.036663 2.506020 2.212479 3.106048 4.426423 1.115790 4.385525 5.144695 2.184872 4.541080 6.601345 3.498569 3.898174 4.790481 4.601473 4.764315 6.171411 6.100453 6.707891 2.401544 3.064876 3.562934 2.346149 4.697413 5.123011 0.000000 6.253416 2.710662 5.075342 4.161927 2.183721 2.686540 4.950854 1.110000 3.765138 4.848824 2.166639 4.479563 5.144669 5.536545 5.807027 5.608389 6.230827 6.699553 7.031104 7.246119 4.556941 4.786518 2.595549 3.091250 3.367887 1.862290 5.172880 0.000000 6.487970 3.445587 4.893885 4.627623 2.166601 3.968191 5.072592 1.107243 5.238476 5.056592 2.169809 6.123999 5.764268 5.421822 6.083593 6.228571 5.780499 6.963829 6.668825 7.217594 4.820520 5.533703 2.405815 2.566910 4.458131 3.403083 4.910717 1.772970 0.000000 4.961555 2.666162 4.965796 3.465636 3.927154 2.172886 4.310854 4.087394 1.109208 3.993379 4.130850 2.176061 3.275628 5.331584 4.860408 3.810997 6.602632 5.834858 7.298292 6.961319 4.352645 3.147851 4.597796 4.621289 3.100211 2.527774 5.229595 3.683738 5.169573 0.000000 4.122867 2.742321 5.329041 2.787894 4.206050 2.184207 3.875739 4.921363 1.108146 4.105840 5.269525 2.171505 3.551889 6.025735 5.721716 4.524621 7.385768 6.889358 8.265833 8.047734 3.478314 2.004828 4.619516 4.827247 2.555542 3.099383 4.854651 4.643269 5.941018 1.766450 0.000000 5.629934 3.537596 2.945244 4.499791 2.829967 4.612947 4.238613 2.183584 5.398707 3.548378 1.096791 6.623912 4.237262 3.057595 3.804802 4.337696 3.306592 4.589882 4.158427 4.734198 5.107164 5.347617 3.765865 2.534446 5.446183 4.404325 4.168433 3.092549 2.527124 4.914988 5.888140 0.000000 5.254169 2.746638 3.145716 3.925073 2.778550 3.523459 3.986736 2.172257 3.943385 3.141902 1.100043 5.122356 3.259031 3.192496 3.297123 3.327336 4.001241 4.161381 4.700448 4.770911 4.769782 4.481043 3.835887 2.985708 4.547280 3.340944 4.372231 2.545824 3.087854 3.284105 4.516061 1.760130 0.000000 6.845410 4.048695 4.421359 5.359557 3.503176 4.606736 5.481931 2.180599 5.254220 4.743768 1.093384 6.173076 5.003939 4.280879 4.537471 4.901707 4.572091 5.034014 5.043504 5.261295 6.014247 6.039206 4.334204 3.737983 5.526681 4.032833 5.624435 2.490440 2.536316 4.664296 6.012677 1.772333 1.775129 0.000000 6.416051 4.197237 7.500236 4.632512 5.259393 2.799060 6.039769 5.665403 2.184014 6.406424 6.407750 1.095853 5.959581 8.172123 7.881559 6.777995 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H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13231 0.85949 0.94323 0.90902 1.13796 1.01084 1.30724 0.35989 0.28476 0.49342 1.15952 0.83073 0.83560 0.80215 1.08900 0.88860 0.99762 0.29829 0.05401 0.16945 1.15973 0.83024 0.88195 0.77942 0.91124 0.89977 1.12272 -0.02470 0.18054 0.29791 1.17434 0.81410 0.73271 0.63274 0.88337 0.84727 0.89900 0.13842 0.10775 0.15364 1.17436 0.81417 0.73172 0.63343 0.93667 0.81927 0.86634 0.17989 0.03266 0.13648 1.17436 0.81416 0.73309 0.62526 0.83547 0.92516 0.86140 0.11412 0.15114 0.07032 1.17443 0.81392 0.74120 0.63228 0.90465 0.71755 0.93484 0.10803 0.01241 0.23452 1.17429 0.81423 0.72565 0.61397 0.88208 0.88120 0.89628 0.11164 0.14327 0.14356 1.17428 0.81423 0.72649 0.59884 0.89644 0.89775 0.86850 0.12254 0.16057 0.09303 1.17443 0.81388 0.77231 0.40174 0.86272 0.79389 0.89982 -0.02597 0.13075 0.03671 1.17421 0.81434 0.72596 0.67842 0.87318 0.93060 0.91916 0.12702 0.20860 0.22236 1.17421 0.81434 0.72415 0.68391 0.89560 0.92243 0.90406 0.16951 0.22993 0.19279 1.17435 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0.24706 0.51908 0.24925 -0.3915 0.3945 1.2314 1.3510 -112.0932 -122.1379 -115.6425 0.7985 -1.7614 -3.2035 4.5313 -5.5134 0.9820 0.7985 -1.7614 -3.2035 -115.1229 -20.2789 -1.5854 -45.4189 24.8360 10.5574 -45.8293 -16.0788 -3.6373 -5.5869 -5207.1706 -1621.1438 -1402.0748 37.6340 -136.2691 235.3886 -21.7895 -96.6088 -25.0371 -1169.1764 -1116.6723 -479.2660 -32.8748 33.0576 81.9675 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 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:11,12,8,9,20,19,18,17,16,13,5,6,4,15,14,10,7,3,2,1/E:(1,2)(3,4)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.2/rA:44ONN2CCCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s5;s6;s3s7;s8;s9;s10;s3;s14;s13s15;s14;s15;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.733320 0.000000 3.436827 3.767231 0.000000 2.379115 1.479990 3.622631 0.000000 4.458618 1.489806 3.895322 2.474307 0.000000 4.775006 1.486695 5.167484 2.452411 2.485415 0.000000 1.484715 2.539070 2.435932 1.543964 3.102757 3.834278 0.000000 5.796333 2.545488 4.426336 3.843994 1.547033 3.137579 4.356285 0.000000 5.110839 2.537914 5.594988 3.163932 3.827008 1.545232 4.404709 4.293894 0.000000 2.475274 2.981222 1.349620 2.579909 3.585096 4.275518 1.522486 4.395490 4.540153 0.000000 5.920567 3.078373 3.774060 4.298503 2.577884 3.831022 4.459846 1.542951 4.552041 3.962243 0.000000 6.493477 3.896944 7.128604 4.538280 5.002565 2.558674 5.884105 5.294813 1.543961 6.082957 5.679418 0.000000 3.104414 3.446440 2.448726 3.152095 4.428907 4.383353 2.577984 5.073971 4.140178 1.437245 4.454306 5.612941 0.000000 4.604446 4.746766 1.391621 4.801152 4.910402 6.023863 3.726388 5.093682 6.234173 2.354126 4.053052 7.723791 2.791955 0.000000 5.037515 5.106024 2.487517 5.196997 5.599340 6.156918 4.328001 5.714036 6.004934 2.806447 4.539871 7.413762 2.444178 1.448396 0.000000 4.379672 4.514981 2.854262 4.474358 5.363367 5.379134 3.844009 5.685609 4.979645 2.441902 4.716880 6.356901 1.391563 2.464296 1.435461 0.000000 5.755718 5.831167 2.425048 5.981288 5.693657 7.144894 4.858182 5.662145 7.485111 3.653409 4.550502 8.950708 4.222456 1.430511 2.483683 3.774701 0.000000 6.430039 6.400200 3.773418 6.600058 6.829956 7.364678 5.756043 6.725584 7.107624 4.235604 5.378160 8.420062 3.775839 2.484138 1.431252 2.523578 2.846176 0.000000 6.974128 6.960361 3.707483 7.199782 6.880086 8.175374 6.132671 6.659094 8.361011 4.807446 5.367767 9.765853 5.077267 2.453905 2.844900 4.279067 1.398142 2.454418 0.000000 7.265334 7.208352 4.237644 7.467696 7.382767 8.273766 6.512711 7.140024 8.194542 5.043014 5.740609 9.526374 4.898206 2.846528 2.455125 3.788882 2.456368 1.397939 1.431548 0.000000 2.648944 2.170719 4.423721 1.119027 2.744785 2.859909 2.162842 4.258390 3.796868 3.507171 5.010898 4.962166 4.208961 5.703502 6.227916 5.553365 6.790519 7.643018 8.074351 8.449810 0.000000 2.448054 2.111413 4.166837 1.104321 3.413520 2.570087 2.143667 4.644983 2.735983 2.912412 4.963202 4.056614 2.991324 5.200134 5.315189 4.330049 6.505694 6.686600 7.631095 7.710305 1.781973 0.000000 4.878228 2.164474 4.846766 2.872616 1.121487 2.728864 3.700929 2.191302 4.243677 4.490390 3.535462 5.206768 5.366045 5.950011 6.683854 6.397145 6.691583 7.937195 7.916136 8.476064 2.699172 3.803911 0.000000 4.016997 2.107694 3.162036 2.575304 1.105381 3.411090 2.622462 2.155466 4.625174 3.105606 2.794877 5.928751 4.231759 4.285529 5.199378 5.148443 4.959723 6.452486 6.235485 6.889193 2.839195 3.632050 1.788303 0.000000 4.892459 2.163157 5.874350 2.640758 2.947934 1.121672 4.165016 3.833530 2.188322 4.927371 4.771889 2.779042 5.131306 6.868403 7.078867 6.255309 7.991128 8.344600 9.097044 9.256168 2.607632 2.716187 2.772208 3.837188 0.000000 5.730714 2.109895 5.640893 3.377088 2.543829 1.104970 4.640394 2.660160 2.158232 4.944845 3.479245 2.759696 5.097373 6.390892 6.556594 5.929467 7.380639 7.661031 8.346461 8.473407 3.732228 3.640906 2.726947 3.612671 1.782315 0.000000 2.132326 2.951344 2.435381 2.205191 2.962478 4.350130 1.107497 4.211870 5.189463 2.123957 4.436496 6.639628 3.452647 3.826808 4.747542 4.565723 4.694317 6.128431 6.058933 6.673016 2.455190 3.071329 3.450173 2.164233 4.617263 5.004110 0.000000 6.450801 2.852559 5.358242 4.278987 2.194357 2.880642 5.078707 1.108034 3.975849 5.159097 2.182309 4.695521 5.631316 5.970899 6.410607 6.234036 6.609444 7.374339 7.524250 7.874355 4.648633 4.924178 2.537710 3.083904 3.548148 2.062921 5.074679 0.000000 6.423260 3.467274 4.925418 4.612404 2.157019 4.094064 4.987008 1.108877 5.351452 5.108988 2.186694 6.287860 5.956986 5.597292 6.399783 6.543437 5.933202 7.356565 6.936211 7.591787 4.856214 5.521936 2.449382 2.462214 4.628353 3.569128 4.610103 1.769302 0.000000 5.356020 2.747693 5.215946 3.558543 3.955517 2.164336 4.518173 4.132781 1.106607 4.281234 4.023972 2.192307 3.714733 5.633484 5.260934 4.293037 6.853418 6.244729 7.601904 7.334299 4.400213 3.219856 4.607399 4.672911 3.093092 2.493375 5.305898 3.871290 5.236661 0.000000 4.456806 2.812943 5.474658 2.891677 4.263494 2.191182 4.044820 5.000280 1.107809 4.261391 5.198302 2.175627 3.736095 6.166994 5.879575 4.700810 7.509767 7.042727 8.415220 8.210525 3.532158 2.119229 4.679699 4.884758 2.557625 3.085056 4.970002 4.857212 6.045449 1.776067 0.000000 5.628456 3.459429 3.030656 4.396610 2.856098 4.518693 4.176754 2.195585 5.260907 3.557543 1.105524 6.527238 4.269075 3.266569 4.024945 4.467028 3.581338 4.867239 4.491027 5.063713 5.107011 5.148207 3.850058 2.623217 5.402694 4.351450 3.990989 3.105344 2.530795 4.742654 5.739960 0.000000 5.531826 2.732049 3.588128 3.923359 2.812543 3.376333 4.159252 2.185545 3.768373 3.499812 1.104131 4.954849 3.672113 3.789748 3.959343 3.894048 4.566130 4.840512 5.324489 5.445860 4.800536 4.375610 3.851083 3.134960 4.434927 3.187698 4.408402 2.564910 3.102272 3.089829 4.368228 1.779955 0.000000 7.013479 4.081062 4.680008 5.369639 3.538916 4.614397 5.558139 2.200291 5.234780 4.971922 1.105736 6.183368 5.346837 4.723952 5.107880 5.407113 5.013734 5.705232 5.607208 5.930958 6.067275 5.988174 4.373996 3.811252 5.567004 4.062370 5.518245 2.504118 2.555572 4.610248 5.991753 1.791377 1.796767 0.000000 6.587021 4.223796 7.663961 4.659616 5.275202 2.824334 6.116186 5.761434 2.200714 6.563137 6.370171 1.106664 6.212413 8.402439 8.192703 7.107553 9.644845 9.283841 10.551531 10.388248 4.843449 4.160793 5.263153 6.207617 2.582975 3.128303 6.833264 5.161919 6.677150 3.116822 2.546778 7.183970 5.741882 6.940868 0.000000 7.245024 4.204110 7.498737 5.122971 5.058882 2.825720 6.460465 5.052950 2.200031 6.591523 5.472114 1.106561 6.206309 8.031454 7.765668 6.846208 9.157207 8.695156 9.925115 9.714660 5.535611 4.831608 5.232427 6.071342 3.140191 2.570702 7.107017 4.271909 5.983338 2.553973 3.104525 6.434530 4.853074 5.804982 1.786399 0.000000 6.971545 4.727156 7.626225 5.250467 5.934471 3.524155 6.485567 6.191040 2.200383 6.537414 6.380232 1.105067 5.838971 8.095701 7.595043 6.442785 9.364757 8.500977 10.078623 9.686746 5.762272 4.604489 6.230089 6.799974 3.797739 3.775630 7.340603 5.620605 7.223561 2.547209 2.515329 7.204215 5.539063 6.836874 1.786415 1.786163 0.000000 2.996351 3.417580 3.415505 2.949477 4.660572 4.066611 2.778326 5.443683 3.579434 2.188695 5.031341 4.969336 1.093466 3.883975 3.449491 2.173458 5.314241 4.689115 6.156516 5.896567 3.958847 2.416380 5.472360 4.643018 4.696898 4.918364 3.828937 5.845446 6.402147 3.326689 2.949215 5.028742 4.167426 5.937408 5.491956 5.707336 5.110124 0.000000 0.990999 4.511810 3.338935 3.255197 5.074508 5.665192 2.027765 6.345337 6.008076 2.680218 6.347106 7.426557 3.406568 4.430789 4.963473 4.500833 5.454048 6.292246 6.655871 7.018938 3.510233 3.407365 5.537171 4.455322 5.833056 6.572960 2.352373 7.102962 6.888659 6.155859 5.367510 5.894311 6.018764 7.421746 7.560822 8.158767 7.877608 3.509785 0.000000 5.132193 5.205693 3.950782 5.196235 6.190639 5.841997 4.743784 6.446554 5.160705 3.447472 5.446527 6.383532 2.169773 3.463358 2.192752 1.096521 4.668729 2.771129 4.939564 4.160173 6.284940 4.859289 7.208120 6.097834 6.726023 6.385931 5.559314 6.863305 7.367936 4.404041 4.837959 5.332035 4.514663 6.033013 7.189998 6.900317 6.280926 2.527333 5.299278 0.000000 5.827950 5.945324 2.616153 6.063642 5.567679 7.334329 4.896806 5.577170 7.880805 3.961351 4.661009 9.357873 4.827832 2.168650 3.463371 4.631267 1.094535 3.940452 2.184059 3.461478 6.732118 6.735218 6.463659 4.704383 8.096278 7.539432 4.486587 6.607149 5.662105 7.352130 7.934108 3.585805 4.900529 5.148197 9.975152 9.537194 9.876137 5.890285 5.476081 5.602968 0.000000 6.986873 6.924444 4.666450 7.131802 7.512502 7.730849 6.411809 7.390442 7.259022 4.901192 6.033631 8.463952 4.146201 3.475792 2.186550 2.765293 3.943138 1.096963 3.452945 2.170759 8.213184 7.066118 8.621094 7.246229 8.726526 8.038415 6.917171 7.925183 8.106701 6.342397 7.160859 5.673886 5.360706 6.302495 9.372606 8.759053 8.403118 4.887180 6.906070 2.559920 5.037381 0.000000 7.877220 7.842057 4.588568 8.114770 7.612594 9.077807 7.023173 7.299550 9.344978 5.777390 6.030252 10.738504 6.145343 3.448310 3.940400 5.374656 2.165531 3.439603 1.095591 2.189344 8.936010 8.614679 8.607424 6.921814 9.989374 9.184887 6.829199 8.186673 7.438113 8.587371 9.442646 5.108364 6.131956 6.154387 11.522735 10.844305 11.083085 7.230450 7.505190 6.019274 2.525321 4.349404 0.000000 8.325695 8.225376 5.332907 8.528575 8.397783 9.232634 7.599262 8.057348 9.082503 6.119205 6.605087 10.354197 5.884697 3.942006 3.450054 4.685006 3.441337 2.166424 2.189806 1.095582 9.525100 8.737213 9.496380 7.934451 10.242310 9.386382 7.768239 8.745011 8.486918 8.168885 9.120906 5.974231 6.316076 6.665462 11.259333 10.504639 10.452145 6.839651 8.064089 4.877683 4.361706 2.504388 2.510518 0.000000 0.4899463 0.1976023 0.1906245 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= 240 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12765 LenP2D= 40360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 239 240 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -845.385941696097 -845.527700615407 -0.141758919310 -845.749713306104 -0.222012690697 -845.757681568398 -0.007968262294 -845.765515417999 -0.007833849601 -845.766572871305 -0.001057453306 -845.766665880460 -0.000093009156 -845.766672619423 -0.000006738963 -845.766746613871 -0.000073994448 -845.766747153412 -0.000000539540 -845.766747013581 0.000000139830 -845.766747400155 -0.000000386573 -845.766747410369 -0.000000010215 -845.766747410931 -0.000000000561 -845.766747411052 -0.000000000122 -845.766747411094 -0.000000000042 -845.766747411 16 8.419624332670e+02 -5.157858736917e+03 1.875011229758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54029385e-01 1.55200696e-01 4.84478020e-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 39 40 41 42 43 44 8 7 7 6 6 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 1 1 1 1 0.009715190 -0.025008631 -0.000934603 0.016635130 0.002285507 -0.012269098 -0.009631784 0.008449086 -0.005879154 -0.003676306 0.003173611 0.011581123 -0.007994287 -0.002028835 0.003099357 -0.015376687 0.002192725 0.004775944 0.002064544 0.002560238 -0.002012169 0.003587848 0.003510666 -0.003190344 -0.001099026 0.001013024 0.000800300 0.010733231 0.002365529 -0.002992575 -0.004213335 -0.003538311 0.003701671 0.001571241 -0.003649990 0.005070503 0.012910076 -0.003596452 -0.010387013 0.001036349 0.003020524 -0.014883845 -0.003189015 -0.001837217 0.009673479 -0.010421677 0.001933407 0.008849801 0.017368818 -0.007399344 -0.009341038 0.012348163 -0.010204833 0.006142998 -0.016120801 0.006587373 0.009133421 -0.013614385 0.010207719 -0.004234338 0.002312336 0.002718301 -0.002269235 -0.005491668 0.006641851 -0.004609473 0.005620919 -0.001668815 -0.001620154 0.003131096 0.000910317 0.003607978 0.003460747 -0.002123397 -0.003870794 -0.000088591 -0.007623863 -0.001156522 -0.003405572 0.005397461 0.008538335 -0.001315579 0.001617298 -0.002448473 0.000391869 0.000622388 -0.000879060 0.001513021 0.001886372 -0.002143668 0.001859737 0.000108141 0.000567072 -0.002925345 0.000831520 -0.004728988 0.001025604 -0.002273046 0.001880725 -0.001704758 0.006659793 0.004505830 0.005962693 -0.001485473 -0.003511906 -0.000072000 0.006521900 0.001728093 -0.000178792 -0.003833774 0.005125471 0.001508428 -0.002231172 0.001186551 -0.008687621 -0.003082820 -0.004887326 0.000025264 -0.001565125 0.004452844 0.001174191 0.000137132 -0.002477037 -0.000786110 -0.001548349 0.005146891 -0.002632877 0.002575145 -0.002178971 -0.003330280 0.000772419 0.003337396 0.025008631 0.006298693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.776653890219 -845.776709690814 -0.000055800595 -845.776709418496 0.000000272318 -845.776709995600 -0.000000577104 -845.776710039912 -0.000000044312 -845.776710057724 -0.000000017812 -845.776710057964 -0.000000000240 -845.776710058010 -0.000000000045 -845.776710058002 0.000000000008 -845.776710058 9 8.413883678963e+02 -5.097206259097e+03 1.844961467534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V -18.760860 -13.996456 -13.981595 -9.948861 -9.942243 -9.941469 -9.924504 -9.921638 -9.914380 -9.914001 -9.913659 -9.913525 -9.913065 -9.909829 -9.907948 -9.907784 -9.886640 -9.883717 -9.880955 -9.863115 -0.926796 -0.865024 -0.829927 -0.775349 -0.733647 -0.704633 -0.699721 -0.683397 -0.673011 -0.653613 -0.609047 -0.596127 -0.576594 -0.563777 -0.544991 -0.532659 -0.522605 -0.492537 -0.477626 -0.464045 -0.454895 -0.443822 -0.422276 -0.410125 -0.405755 -0.396607 -0.395115 -0.389774 -0.386589 -0.373690 -0.370193 -0.363476 -0.357033 -0.353153 -0.346009 -0.333623 -0.324637 -0.320669 -0.316937 -0.312804 -0.303850 -0.300142 -0.292199 -0.286941 -0.284667 -0.279581 -0.275015 -0.273463 -0.266467 -0.234469 -0.219625 -0.210854 -0.203602 -0.155710 -0.083530 -0.052580 -0.021913 0.027087 0.057956 0.080163 0.084438 0.091060 0.096739 0.100416 0.109149 0.113109 0.116608 0.121322 0.126276 0.129858 0.131683 0.135011 0.139364 0.147850 0.152493 0.155704 0.163819 0.166019 0.170723 0.175524 0.181273 0.185098 0.186604 0.191269 0.200589 0.203963 0.208828 0.210832 0.214941 0.216410 0.219157 0.228009 0.236452 0.237490 0.241827 0.244642 0.248651 0.254397 0.263109 0.272605 0.280207 0.281687 0.286999 0.288536 0.297633 0.308927 0.314187 0.319268 0.324602 0.334327 0.338847 0.340989 0.348318 0.352007 0.355986 0.356548 0.368053 0.373460 0.375208 0.379227 0.382352 0.388077 0.396282 0.401285 0.404216 0.414622 0.418235 0.423380 0.428467 0.438820 0.446744 0.450312 0.456301 0.463322 0.472499 0.481150 0.497412 0.519282 0.524661 0.533572 0.535836 0.549602 0.555496 0.568110 0.577080 0.591770 0.597228 0.610883 0.625568 0.632004 0.642842 0.667783 0.676506 0.692699 0.705564 0.738989 0.749049 0.769673 0.793792 0.806700 0.833171 0.852947 0.860440 0.869090 0.878192 0.902852 0.923732 0.929069 0.939838 0.946249 0.953883 0.971040 0.974353 0.991064 1.005011 1.007082 1.026754 1.031843 1.041172 1.053053 1.072869 1.085996 1.088472 1.095544 1.101621 1.117862 1.127090 1.140837 1.151385 1.172012 1.174800 1.196621 1.202424 1.230763 1.233085 1.259946 1.272490 1.282037 1.311211 1.329903 1.380589 1.404437 1.445479 1.460588 1.482498 1.536188 1.589754 1.726236 22.297401 22.460766 22.507127 22.534763 22.546728 22.568158 22.579126 22.610440 22.627394 22.644635 22.665610 22.669537 22.673483 22.681835 22.686185 22.757064 22.773451 31.564461 31.587132 41.516351 29.118409 22.045188 22.049355 15.958245 15.954541 15.953590 15.953457 15.954151 15.955068 15.955287 15.956033 15.956913 15.953702 15.958272 15.958564 15.954161 15.958191 15.958483 15.957713 15.957561 2.495403 1.834950 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1.946401 1.620585 1.849788 1.524087 1.859950 1.628244 1.692652 1.608458 1.760696 2.088221 2.003345 1.872256 2.213963 2.050022 2.189291 2.362385 2.000896 1.900567 2.409240 2.255050 2.088789 2.340738 2.041655 1.950536 1.928813 1.799944 1.979823 2.709703 2.140962 2.161042 2.303183 2.268610 2.099847 1.742647 2.022461 2.631220 2.382217 2.433506 2.303256 2.467870 2.663743 2.170777 2.142939 2.247800 2.091805 2.466326 2.402066 2.475684 2.754973 2.717869 2.891040 2.830662 2.895359 2.902334 2.916058 2.899606 3.046413 2.935459 2.870168 2.922057 2.906578 2.758308 2.913632 2.849451 2.900046 2.774230 2.797506 2.780711 2.634547 2.793515 2.606821 2.648138 2.740249 2.687349 2.667132 2.671940 2.710838 2.711001 2.642432 2.641375 2.675949 2.624107 2.818494 2.689823 2.847459 2.724168 2.756503 3.040799 2.904420 2.870012 3.062694 2.996972 4.237761 3.872264 4.802843 57.410756 57.410663 57.406988 57.414538 57.414031 57.400715 57.407239 57.398520 57.399323 57.397832 57.381865 57.394710 57.382834 57.381097 57.397469 57.394054 57.379732 80.072166 80.067003 105.848084 8.413883678963D+02 PT5074S Sat Dec 2 07:24:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N C C 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 H H H H -0.438164 -0.124962 -0.038804 -0.383344 -0.324984 -0.304470 -0.273827 -0.386159 -0.352664 0.139712 -0.673846 -0.710926 -0.275182 -0.112651 0.452771 -0.349112 -0.342176 -0.405077 -0.221617 -0.252871 0.215040 0.220337 0.188080 0.218819 0.185168 0.190957 0.246583 0.189221 0.197874 0.218772 0.191668 0.221430 0.238348 0.204380 0.211668 0.212273 0.221398 0.244310 0.343953 0.246774 0.267275 0.237978 0.234374 0.231675 0.00000 -9.94147 -9.92450 -9.92164 -9.91438 -9.91400 -9.91366 -9.91352 -9.91307 -9.90983 -9.90795 -9.90778 -9.88664 -9.88372 -9.88096 -9.86311 -0.92680 -0.86502 -0.82993 -0.77535 -0.73365 -0.70463 -0.69972 -0.68340 -0.67301 -0.65361 -0.60905 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0.31254 -0.30455 0.06326 0.04567 -0.96964 -0.75521 0.01320 0.05102 -0.25922 0.15798 0.29523 -0.01383 0.11647 -0.93987 -0.07945 -0.47942 0.36440 -0.56184 -0.24476 -0.35491 -0.19238 -0.17077 -0.33435 0.98783 -1.23150 1.47411 -0.41212 -0.05113 -1.10315 -0.40616 1.96170 1.45028 -0.25456 0.24163 0.77089 1.23913 1.32498 -0.91855 -0.26498 0.09237 0.12283 1.68525 -1.54609 -0.77626 0.22517 0.04082 -0.05154 0.03681 -0.03470 -0.07062 0.00761 0.03628 -0.10083 0.02644 0.01015 0.00523 0.00300 -0.03096 -0.02530 -0.00556 0.07749 -0.00927 0.05091 0.00626 -0.04263 -0.00320 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13238 0.85943 0.94689 0.92400 1.14454 1.02160 1.26111 0.36641 0.32421 0.45892 1.15939 0.83089 0.82531 0.77965 1.09980 0.89272 1.01741 0.28954 0.04566 0.18271 1.15976 0.83022 0.88339 0.78666 0.90753 0.91060 1.10233 -0.02005 0.19699 0.30356 1.17432 0.81412 0.73266 0.62748 0.88269 0.84166 0.91171 0.14167 0.08998 0.15382 1.17436 0.81420 0.73160 0.63088 0.93663 0.82470 0.86073 0.17761 0.03308 0.13719 1.17435 0.81418 0.73281 0.62503 0.82788 0.93381 0.86276 0.10690 0.15518 0.06248 1.17444 0.81391 0.73775 0.64716 0.90189 0.72595 0.92153 0.11301 0.02994 0.22509 1.17431 0.81424 0.72545 0.61909 0.88187 0.87276 0.89522 0.12504 0.13793 0.14092 1.17430 0.81424 0.72668 0.60257 0.88686 0.90472 0.86239 0.11495 0.17899 0.09541 1.17445 0.81394 0.77152 0.39186 0.86336 0.79543 0.88897 -0.04464 0.11450 0.03037 1.17425 0.81438 0.72479 0.68633 0.87300 0.92305 0.90816 0.14766 0.20290 0.21314 1.17425 0.81437 0.72338 0.69041 0.88292 0.91683 0.90112 0.16135 0.22700 0.19932 1.17437 0.81399 0.75562 0.52590 0.90403 0.82917 0.88578 0.11343 0.21680 0.07373 1.17438 0.81381 0.76435 0.41180 0.86289 0.83920 0.87830 0.09783 0.13397 0.13107 1.17435 0.81388 0.75848 0.40892 0.89218 0.82838 0.89102 -0.07598 0.06043 -0.19447 1.17440 0.81399 0.75469 0.55472 0.88385 0.80979 0.91425 0.05027 0.17184 0.20190 1.17440 0.81400 0.75608 0.54421 0.87759 0.81295 0.91807 0.06148 0.19540 0.17954 1.17438 0.81404 0.75286 0.55235 0.87895 0.82657 0.90863 0.09820 0.20218 0.18757 1.17442 0.81414 0.75611 0.53703 0.89393 0.82187 0.88578 0.12365 0.20336 0.01431 1.17441 0.81414 0.75464 0.53912 0.89741 0.81487 0.89093 0.15689 0.14831 0.05999 0.51124 0.27739 0.51518 0.26916 0.51275 0.30399 0.51768 0.27172 0.51169 0.31269 0.51763 0.28514 0.51597 0.24377 0.51637 0.29310 0.51323 0.28636 0.51221 0.27484 0.51631 0.29294 0.51072 0.26877 0.50841 0.25856 0.51183 0.28840 0.51041 0.28050 0.51074 0.28095 0.51107 0.26991 0.51342 0.25180 0.48841 0.16709 0.51502 0.24256 0.51261 0.22376 0.51524 0.25042 0.51549 0.25290 0.51576 0.25480 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 39 40 41 42 43 44 O N N C C 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 H H H H -0.439506 -0.123077 -0.060996 -0.370106 -0.320952 -0.295382 -0.290683 -0.386834 -0.361129 0.200230 -0.667661 -0.690971 -0.292817 -0.107588 0.442819 -0.329693 -0.333725 -0.395717 -0.224607 -0.250722 0.211369 0.215662 0.183259 0.210597 0.175615 0.197235 0.240262 0.190531 0.200407 0.212948 0.190753 0.220504 0.233036 0.199770 0.209089 0.208315 0.219029 0.234783 0.344503 0.242421 0.263637 0.234343 0.231608 0.229439 0.00000 -2.95386801e-01 1.48363461e-01 4.95597150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7508 0.3771 1.2597 1.5142 -111.2202 -122.8031 -115.5700 0.9926 -1.5725 -4.4191 5.3109 -6.2720 0.9611 0.9926 -1.5725 -4.4191 -114.3506 -11.5048 -4.2540 -39.8922 25.8812 16.4228 -43.8958 -17.3401 -1.0634 -3.7671 -5644.0216 -1672.0122 -1406.9663 -60.2624 -166.9301 141.6012 -20.5319 -103.9696 -9.0163 -1252.0840 -1194.8445 -482.7927 -38.7398 29.2831 61.4083 0 -845.7767101 5.97E-9 2.105E-5 3.9485564,-4.6630905,0.7145341,0.7379733,-1.1691232,-3.2854562 C01 [X(C17H24N2O1)] -0.2953868 0.1483635 0.4955971 @ 0.000001403 -0.000098232 -0.000034695 -0.000061521 -0.000018018 0.000001565 -0.000010470 0.000009542 0.000001786 -0.000017704 -0.000044013 -0.000038235 0.000029727 0.000055106 -0.000045736 0.000062054 0.000007794 0.000022369 0.000020370 0.000125689 0.000022091 0.000033552 -0.000023938 0.000015894 0.000000052 0.000008759 -0.000007751 0.000008642 -0.000021438 -0.000000894 -0.000033052 0.000006954 0.000031609 0.000009440 -0.000002425 0.000004041 -0.000002986 0.000006889 0.000002590 0.000007034 0.000008985 -0.000017874 -0.000005218 -0.000008380 0.000022000 0.000004540 0.000001884 -0.000012206 0.000022020 -0.000010356 -0.000014822 0.000018035 -0.000011126 0.000002979 -0.000017065 -0.000000383 0.000014444 -0.000018976 0.000015666 -0.000009463 -0.000004244 0.000002018 0.000017924 0.000012066 0.000004964 0.000012818 -0.000018323 -0.000005716 0.000019396 -0.000011088 -0.000010201 0.000000474 -0.000020245 0.000004759 0.000005076 0.000003725 0.000006686 0.000000324 -0.000000039 -0.000014356 0.000010990 -0.000006036 0.000000162 -0.000003335 -0.000003181 0.000007876 -0.000012585 -0.000001626 -0.000004344 -0.000000461 -0.000007349 -0.000004700 -0.000003553 0.000003290 -0.000001020 -0.000005720 -0.000002225 -0.000003206 -0.000009571 0.000010421 -0.000000872 -0.000009187 0.000001256 0.000000306 -0.000000232 0.000000421 0.000004132 -0.000000100 -0.000005651 0.000002716 -0.000000004 0.000001071 -0.000004399 0.000001226 0.000005603 0.000008181 0.000010973 0.000000992 -0.000002892 0.000002895 -0.000005958 0.000001954 -0.000001892 -0.000006955 0.000002537 0.000005511 0.000002981 0.000003178 -0.000009342 0.000001218 -0.000006722 0.000008679 248.19469999999984 AuxInfo=1/0/N:11,12,8,9,20,19,18,17,16,13,5,6,4,15,14,10,7,3,2,1/E:(1,2)(3,4)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.2/rA:44ONN2CCCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s5;s6;s3s7;s8;s9;s10;s3;s14;s13s15;s14;s15;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000224530 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:11,12,8,9,20,19,18,17,16,13,5,6,4,15,14,10,7,3,2,1/E:(1,2)(3,4)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.2/rA:44ONN2CCCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s5;s6;s3s7;s8;s9;s10;s3;s14;s13s15;s14;s15;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13143.inp" -scrdir="/scratch/" chk=000224530-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224530 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 16 14 14 12 12 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 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 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 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 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| 0.000243 0.000064 0.082201 0.026019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.974621e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.0796759937 248 576 248 74 74 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 44 44 44 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 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:11,12,8,9,20,19,18,17,16,13,5,6,4,15,14,10,7,3,2,1/E:(1,2)(3,4)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.2/rA:44ONN2CCCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s5;s6;s3s7;s8;s9;s10;s3;s14;s13s15;s14;s15;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.733320 0.000000 3.436827 3.767232 0.000000 2.379114 1.479990 3.622631 0.000000 4.458617 1.489806 3.895322 2.474307 0.000000 4.775006 1.486694 5.167485 2.452412 2.485415 0.000000 1.484715 2.539070 2.435933 1.543963 3.102757 3.834278 0.000000 5.796334 2.545489 4.426336 3.843994 1.547034 3.137579 4.356285 0.000000 5.110839 2.537913 5.594989 3.163932 3.827008 1.545231 4.404709 4.293894 0.000000 2.475274 2.981222 1.349621 2.579909 3.585096 4.275517 1.522487 4.395490 4.540153 0.000000 5.920567 3.078373 3.774061 4.298504 2.577885 3.831021 4.459846 1.542950 4.552041 3.962243 0.000000 6.493477 3.896943 7.128605 4.538280 5.002565 2.558674 5.884105 5.294813 1.543961 6.082957 5.679418 0.000000 3.104415 3.446440 2.448726 3.152095 4.428907 4.383353 2.577984 5.073971 4.140178 1.437245 4.454305 5.612941 0.000000 4.604446 4.746765 1.391620 4.801152 4.910402 6.023863 3.726389 5.093682 6.234173 2.354126 4.053052 7.723790 2.791955 0.000000 5.037516 5.106025 2.487518 5.196998 5.599341 6.156919 4.328002 5.714037 6.004935 2.806447 4.539872 7.413762 2.444178 1.448396 0.000000 4.379673 4.514981 2.854262 4.474358 5.363368 5.379134 3.844009 5.685609 4.979645 2.441902 4.716880 6.356900 1.391562 2.464296 1.435461 0.000000 5.755718 5.831167 2.425048 5.981287 5.693657 7.144893 4.858183 5.662145 7.485111 3.653409 4.550502 8.950707 4.222456 1.430511 2.483683 3.774701 0.000000 6.430039 6.400201 3.773419 6.600058 6.829957 7.364677 5.756044 6.725584 7.107624 4.235604 5.378160 8.420061 3.775839 2.484138 1.431252 2.523578 2.846177 0.000000 6.974128 6.960361 3.707484 7.199783 6.880087 8.175374 6.132672 6.659094 8.361011 4.807446 5.367767 9.765853 5.077267 2.453905 2.844900 4.279067 1.398142 2.454418 0.000000 7.265334 7.208352 4.237644 7.467696 7.382768 8.273766 6.512711 7.140024 8.194542 5.043014 5.740610 9.526374 4.898205 2.846529 2.455124 3.788882 2.456368 1.397939 1.431549 0.000000 2.648944 2.170719 4.423722 1.119027 2.744785 2.859910 2.162842 4.258391 3.796868 3.507172 5.010898 4.962167 4.208961 5.703502 6.227917 5.553366 6.790519 7.643019 8.074352 8.449810 0.000000 2.448054 2.111413 4.166838 1.104322 3.413520 2.570088 2.143667 4.644984 2.735983 2.912412 4.963202 4.056614 2.991324 5.200134 5.315190 4.330049 6.505694 6.686599 7.631096 7.710305 1.781973 0.000000 4.878228 2.164475 4.846767 2.872617 1.121487 2.728864 3.700929 2.191302 4.243677 4.490390 3.535461 5.206769 5.366045 5.950011 6.683854 6.397145 6.691582 7.937195 7.916136 8.476064 2.699172 3.803912 0.000000 4.016998 2.107695 3.162037 2.575305 1.105381 3.411089 2.622462 2.155466 4.625174 3.105606 2.794877 5.928751 4.231760 4.285529 5.199379 5.148443 4.959723 6.452486 6.235485 6.889194 2.839195 3.632051 1.788302 0.000000 4.892458 2.163156 5.874351 2.640758 2.947934 1.121672 4.165015 3.833530 2.188322 4.927371 4.771889 2.779043 5.131306 6.868402 7.078867 6.255309 7.991128 8.344599 9.097044 9.256168 2.607632 2.716187 2.772208 3.837187 0.000000 5.730714 2.109895 5.640893 3.377089 2.543829 1.104970 4.640393 2.660160 2.158231 4.944844 3.479245 2.759696 5.097372 6.390891 6.556594 5.929466 7.380639 7.661030 8.346461 8.473407 3.732229 3.640906 2.726948 3.612671 1.782315 0.000000 2.132326 2.951344 2.435381 2.205191 2.962477 4.350130 1.107497 4.211870 5.189462 2.123957 4.436495 6.639628 3.452647 3.826807 4.747542 4.565722 4.694316 6.128430 6.058933 6.673015 2.455190 3.071329 3.450173 2.164233 4.617263 5.004109 0.000000 6.450801 2.852559 5.358243 4.278987 2.194357 2.880641 5.078707 1.108034 3.975849 5.159097 2.182308 4.695521 5.631315 5.970899 6.410607 6.234036 6.609443 7.374339 7.524250 7.874355 4.648633 4.924178 2.537709 3.083904 3.548147 2.062921 5.074679 0.000000 6.423260 3.467275 4.925419 4.612405 2.157019 4.094064 4.987008 1.108877 5.351452 5.108988 2.186694 6.287861 5.956986 5.597292 6.399784 6.543437 5.933201 7.356565 6.936211 7.591788 4.856214 5.521936 2.449381 2.462214 4.628352 3.569128 4.610102 1.769302 0.000000 5.356020 2.747693 5.215947 3.558543 3.955517 2.164337 4.518173 4.132781 1.106607 4.281234 4.023971 2.192307 3.714733 5.633483 5.260934 4.293037 6.853417 6.244729 7.601904 7.334299 4.400214 3.219856 4.607400 4.672911 3.093092 2.493375 5.305898 3.871289 5.236661 0.000000 4.456806 2.812943 5.474659 2.891677 4.263495 2.191182 4.044820 5.000280 1.107809 4.261391 5.198302 2.175627 3.736095 6.166994 5.879576 4.700810 7.509767 7.042727 8.415220 8.210525 3.532158 2.119229 4.679700 4.884759 2.557625 3.085055 4.970002 4.857212 6.045450 1.776068 0.000000 5.628456 3.459430 3.030656 4.396611 2.856099 4.518693 4.176754 2.195585 5.260907 3.557543 1.105524 6.527238 4.269075 3.266568 4.024945 4.467027 3.581337 4.867238 4.491027 5.063713 5.107012 5.148207 3.850058 2.623218 5.402694 4.351451 3.990989 3.105345 2.530796 4.742654 5.739960 0.000000 5.531825 2.732048 3.588129 3.923359 2.812543 3.376332 4.159252 2.185544 3.768372 3.499811 1.104130 4.954848 3.672112 3.789748 3.959344 3.894048 4.566130 4.840512 5.324489 5.445861 4.800536 4.375610 3.851083 3.134960 4.434926 3.187698 4.408401 2.564910 3.102272 3.089829 4.368228 1.779955 0.000000 7.013479 4.081062 4.680008 5.369639 3.538916 4.614397 5.558139 2.200291 5.234780 4.971922 1.105736 6.183368 5.346836 4.723951 5.107880 5.407113 5.013734 5.705232 5.607207 5.930958 6.067275 5.988174 4.373996 3.811252 5.567004 4.062370 5.518244 2.504118 2.555573 4.610247 5.991753 1.791377 1.796767 0.000000 6.587021 4.223795 7.663962 4.659617 5.275202 2.824334 6.116185 5.761433 2.200714 6.563137 6.370170 1.106665 6.212413 8.402439 8.192704 7.107553 9.644844 9.283841 10.551531 10.388248 4.843449 4.160793 5.263154 6.207616 2.582975 3.128302 6.833264 5.161919 6.677150 3.116822 2.546778 7.183970 5.741882 6.940868 0.000000 7.245023 4.204109 7.498738 5.122971 5.058882 2.825719 6.460464 5.052950 2.200031 6.591522 5.472113 1.106561 6.206309 8.031454 7.765668 6.846208 9.157206 8.695156 9.925115 9.714660 5.535611 4.831607 5.232427 6.071341 3.140190 2.570702 7.107017 4.271908 5.983338 2.553973 3.104524 6.434530 4.853073 5.804982 1.786398 0.000000 6.971545 4.727156 7.626226 5.250468 5.934471 3.524155 6.485567 6.191041 2.200384 6.537414 6.380232 1.105067 5.838971 8.095701 7.595044 6.442785 9.364757 8.500977 10.078623 9.686746 5.762272 4.604488 6.230089 6.799974 3.797740 3.775630 7.340603 5.620605 7.223562 2.547209 2.515329 7.204215 5.539063 6.836875 1.786415 1.786163 0.000000 2.996351 3.417580 3.415506 2.949476 4.660572 4.066611 2.778326 5.443683 3.579434 2.188695 5.031341 4.969336 1.093467 3.883976 3.449492 2.173459 5.314242 4.689116 6.156517 5.896567 3.958847 2.416379 5.472360 4.643019 4.696897 4.918363 3.828936 5.845446 6.402147 3.326689 2.949214 5.028742 4.167426 5.937408 5.491955 5.707336 5.110124 0.000000 0.991000 4.511810 3.338934 3.255196 5.074507 5.665192 2.027765 6.345337 6.008076 2.680218 6.347106 7.426558 3.406569 4.430789 4.963473 4.500833 5.454048 6.292246 6.655871 7.018938 3.510234 3.407366 5.537171 4.455322 5.833056 6.572960 2.352373 7.102962 6.888659 6.155860 5.367510 5.894310 6.018764 7.421746 7.560823 8.158767 7.877608 3.509785 0.000000 5.132194 5.205694 3.950782 5.196235 6.190640 5.841997 4.743785 6.446554 5.160705 3.447472 5.446527 6.383533 2.169773 3.463358 2.192752 1.096521 4.668729 2.771128 4.939564 4.160173 6.284941 4.859289 7.208121 6.097835 6.726023 6.385931 5.559314 6.863305 7.367936 4.404041 4.837959 5.332034 4.514663 6.033013 7.189998 6.900317 6.280927 2.527334 5.299278 0.000000 5.827950 5.945324 2.616153 6.063641 5.567679 7.334328 4.896806 5.577169 7.880805 3.961351 4.661009 9.357873 4.827832 2.168650 3.463371 4.631267 1.094535 3.940452 2.184059 3.461479 6.732118 6.735218 6.463658 4.704382 8.096277 7.539431 4.486586 6.607148 5.662104 7.352129 7.934108 3.585805 4.900529 5.148196 9.975152 9.537193 9.876137 5.890285 5.476080 5.602968 0.000000 6.986874 6.924444 4.666451 7.131802 7.512502 7.730849 6.411809 7.390442 7.259023 4.901192 6.033631 8.463953 4.146201 3.475792 2.186549 2.765293 3.943138 1.096963 3.452946 2.170759 8.213184 7.066118 8.621095 7.246230 8.726526 8.038415 6.917171 7.925184 8.106702 6.342397 7.160859 5.673886 5.360707 6.302495 9.372606 8.759053 8.403119 4.887181 6.906069 2.559920 5.037381 0.000000 7.877221 7.842057 4.588567 8.114770 7.612594 9.077807 7.023173 7.299549 9.344977 5.777390 6.030252 10.738504 6.145343 3.448310 3.940400 5.374656 2.165532 3.439604 1.095591 2.189345 8.936010 8.614679 8.607424 6.921815 9.989373 9.184887 6.829198 8.186673 7.438113 8.587371 9.442647 5.108363 6.131956 6.154387 11.522735 10.844305 11.083086 7.230450 7.505190 6.019274 2.525321 4.349404 0.000000 8.325696 8.225376 5.332907 8.528575 8.397783 9.232634 7.599262 8.057347 9.082502 6.119204 6.605087 10.354196 5.884697 3.942006 3.450053 4.685006 3.441338 2.166424 2.189806 1.095582 9.525101 8.737213 9.496380 7.934451 10.242310 9.386381 7.768238 8.745011 8.486918 8.168884 9.120906 5.974230 6.316076 6.665461 11.259333 10.504638 10.452144 6.839651 8.064089 4.877683 4.361706 2.504388 2.510519 0.000000 C17H24N2O 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 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:11,12,8,9,20,19,18,17,16,13,5,6,4,15,14,10,7,3,2,1/E:(1,2)(3,4)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.2/rA:44ONN2CCCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s5;s6;s3s7;s8;s9;s10;s3;s14;s13s15;s14;s15;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4899463 0.1976023 0.1906245 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= 14196 NPrTT= 71368 LenC2= 12765 LenP2D= 40360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 239 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -845.413625603417 -845.548476035142 -0.134850431725 -845.756909422561 -0.208433387418 -845.766494170859 -0.009584748298 -845.775148854916 -0.008654684057 -845.776385210787 -0.001236355871 -845.776503874070 -0.000118663283 -845.776512822449 -0.000008948379 -845.776634352261 -0.000121529813 -845.776637062354 -0.000002710092 -845.776635672997 0.000001389357 -845.776637518703 -0.000001845707 -845.776637552713 -0.000000034009 -845.776637553192 -0.000000000480 -845.776637553254 -0.000000000062 -845.776637553269 -0.000000000015 -845.776637553 16 8.413886652271e+02 -5.097206654317e+03 1.844961675543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 5.24D+02 1.20D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.11D+02 2.58D+00. 132 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 4.00D-01 5.11D-02. 132 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.55D-04 8.08D-04. 69 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.64D-08 1.10D-05. 3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.38D-12 8.18D-08. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 7.88D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 602 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.605 -40.778 163.522 6.093 4.079 189.098 456.421 -116.865 283.704 13.807 15.325 378.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6614.900S Sat Dec 2 07:52:29 2017 -18.76086 -13.99645 -13.98160 -9.94886 -9.94224 -9.94146 -9.92449 -9.92163 -9.91437 -9.91399 -9.91365 -9.91353 -9.91306 -9.90983 -9.90795 -9.90777 -9.88664 -9.88372 -9.88095 -9.86312 -0.92679 -0.86502 -0.82993 -0.77533 -0.73364 -0.70463 -0.69972 -0.68340 -0.67301 -0.65361 -0.60905 -0.59613 -0.57659 -0.56378 -0.54498 -0.53266 -0.52261 -0.49254 -0.47762 -0.46404 -0.45489 -0.44382 -0.42228 -0.41012 -0.40575 -0.39661 -0.39511 -0.38977 -0.38659 -0.37369 -0.37019 -0.36347 -0.35703 -0.35315 -0.34601 -0.33363 -0.32464 -0.32067 -0.31693 -0.31280 -0.30385 -0.30014 -0.29220 -0.28694 -0.28467 -0.27958 -0.27501 -0.27347 -0.26647 -0.23446 -0.21962 -0.21085 -0.20360 -0.15571 -0.08352 -0.05257 -0.02190 0.02710 0.05796 0.08016 0.08444 0.09106 0.09674 0.10043 0.10914 0.11311 0.11661 0.12132 0.12628 0.12986 0.13169 0.13501 0.13937 0.14785 0.15249 0.15570 0.16382 0.16601 0.17072 0.17552 0.18127 0.18510 0.18660 0.19127 0.20058 0.20396 0.20882 0.21084 0.21494 0.21641 0.21915 0.22801 0.23644 0.23749 0.24184 0.24465 0.24866 0.25440 0.26310 0.27260 0.28022 0.28168 0.28700 0.28854 0.29764 0.30894 0.31421 0.31928 0.32460 0.33434 0.33886 0.34100 0.34832 0.35201 0.35599 0.35656 0.36806 0.37347 0.37524 0.37923 0.38238 0.38809 0.39629 0.40130 0.40423 0.41463 0.41826 0.42339 0.42847 0.43882 0.44676 0.45032 0.45632 0.46332 0.47251 0.48115 0.49742 0.51929 0.52469 0.53358 0.53584 0.54961 0.55549 0.56812 0.57709 0.59179 0.59722 0.61090 0.62558 0.63202 0.64284 0.66780 0.67651 0.69272 0.70559 0.73901 0.74906 0.76967 0.79379 0.80671 0.83318 0.85294 0.86045 0.86910 0.87819 0.90285 0.92373 0.92907 0.93984 0.94625 0.95389 0.97106 0.97436 0.99106 1.00502 1.00709 1.02675 1.03185 1.04119 1.05306 1.07286 1.08599 1.08847 1.09554 1.10162 1.11786 1.12709 1.14083 1.15138 1.17201 1.17480 1.19662 1.20242 1.23077 1.23307 1.25994 1.27248 1.28203 1.31123 1.32991 1.38058 1.40444 1.44547 1.46060 1.48252 1.53618 1.58974 1.72623 22.29741 22.46077 22.50713 22.53477 22.54672 22.56817 22.57913 22.61044 22.62739 22.64463 22.66561 22.66954 22.67348 22.68183 22.68620 22.75707 22.77346 31.56446 31.58714 41.51635 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 39 40 41 42 43 44 O N N C C 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 H H H H -0.439540 -0.123036 -0.061088 -0.370393 -0.320882 -0.295383 -0.290448 -0.386856 -0.361135 0.200315 -0.667735 -0.690954 -0.292684 -0.107530 0.442782 -0.329715 -0.333721 -0.395700 -0.224586 -0.250743 0.211408 0.215725 0.183257 0.210570 0.175619 0.197235 0.240218 0.190535 0.200416 0.212946 0.190760 0.220516 0.233050 0.199787 0.209074 0.208304 0.219032 0.234676 0.344499 0.242389 0.263619 0.234363 0.231584 0.229446 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C C C C C C C C C -0.095041 -0.123036 -0.061088 0.056740 0.072945 0.077472 -0.050230 0.004096 0.042571 0.200315 -0.014382 -0.054544 -0.058008 -0.107530 0.442782 -0.087326 -0.070101 -0.161337 0.006999 -0.021297 0.00000 2.84244005e-01 -2.78534367e-01 4.42983547e-01 2.62604916e+02 -4.07784687e+01 1.63521588e+02 6.09327610e+00 4.07860850e+00 1.89098393e+02 -9.5277 -4.9139 -0.0008 -0.0006 0.0003 6.4392 7.8417 17.8164 33.6073 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8834 17.3417 33.5774 51.0865 61.1432 68.4926 86.8352 121.0328 127.2628 151.0902 174.1532 196.4312 200.5485 212.7949 222.8220 268.8323 282.7304 296.0889 317.5552 337.2893 368.9051 383.9339 395.4480 406.7030 434.6925 478.2935 485.2164 517.1617 535.7726 570.3397 588.1090 611.4115 684.0967 709.2417 743.3747 749.7738 753.9498 767.2182 802.4966 820.4661 842.3017 857.6565 862.7494 874.0540 887.3688 905.3041 914.5434 927.8835 960.5528 964.0003 980.6849 985.2302 996.1228 1015.9674 1018.1064 1035.7767 1051.6453 1088.1568 1091.4957 1097.3022 1111.0613 1122.1807 1146.7398 1152.7538 1166.0719 1195.8968 1214.5163 1230.2546 1238.7736 1241.2719 1255.3534 1265.1625 1267.2524 1269.2419 1287.0315 1298.0025 1311.6636 1320.8545 1340.8247 1346.1182 1367.7788 1372.9677 1377.8187 1385.3409 1388.2896 1391.0668 1405.0404 1423.6113 1460.3143 1461.0429 1462.0220 1471.6300 1473.2848 1475.4415 1477.7643 1479.7662 1488.4419 1491.4631 1505.8362 1553.1986 1596.1388 1624.1632 2834.7202 2844.1304 2870.4979 2972.8295 2976.6119 2982.5126 2983.5740 3001.5817 3016.7648 3027.5951 3040.1299 3046.1359 3053.3149 3071.3609 3074.9713 3075.2298 3086.9791 3119.9704 3127.4438 3135.9943 3153.1541 3168.0782 3168.7916 3561.0946 3.8868 4.1352 4.2686 2.7753 1.6231 3.2663 4.3833 2.0983 4.2134 4.9163 4.1809 2.2039 1.3576 4.2138 1.1124 2.4955 2.8478 2.6388 2.6105 1.1549 3.7087 3.7253 3.0941 2.8871 3.6890 3.1821 3.0879 7.0517 2.8751 4.0817 4.1301 7.1621 3.2715 3.0384 1.4562 1.2593 4.1501 1.3880 3.0379 2.0502 1.5476 4.1652 2.0539 1.3498 1.7109 1.6485 1.5717 4.6848 4.5627 1.3620 1.8584 1.3853 1.3312 2.4423 2.2259 1.7888 2.7022 2.0202 2.3462 1.9431 1.7888 2.0970 1.2675 1.4660 1.1073 2.3321 1.7576 1.6330 1.9262 1.4006 1.3080 1.3249 1.3707 1.5775 1.3470 1.7218 1.4377 1.8448 1.4212 1.4477 1.3641 1.3958 2.2875 1.3990 1.2515 1.2319 5.4858 2.1632 1.0831 2.7845 1.0746 1.0703 1.0702 1.0919 1.0426 1.0666 1.0729 1.0682 3.5966 7.2474 6.4152 6.6585 1.0718 1.0716 1.0710 1.0356 1.0535 1.0425 1.0611 1.0850 1.0965 1.0908 1.0907 1.0937 1.0874 1.1010 1.0997 1.0992 1.0997 1.0872 1.0896 1.0889 1.0946 1.0983 1.0975 1.0663 0.0001 0.0007 0.0028 0.0043 0.0036 0.0090 0.0195 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