Gaussian 09 GINC-KIMIK2069 CBGUSER 000231104 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.1968999999998 0 1 AuxInfo=1/0/N:23,22,21,20,13,11,18,16,7,12,10,9,8,6,19,17,15,14,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:46OOOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s8;s9;s9;s1s10;s2s12;s11;s3s14s16;s13;s4s15s18;s1;s2;s3;s4;s6;s7;s7;s10;s11;s5;s5;s12;s13;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6448.inp" -scrdir="/scratch/" chk=000231104.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231104 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 16 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R46 R47 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 18 18 20 20 20 21 21 21 22 22 22 23 23 23 14 20 15 21 17 22 19 23 6 29 30 7 8 24 9 25 26 10 11 12 13 14 27 16 28 15 31 18 32 17 19 17 33 19 34 35 36 37 38 39 40 41 42 43 44 45 46 1.3754 1.4513 1.3765 1.4505 1.3774 1.4483 1.3792 1.4478 1.4897 1.0168 1.0154 1.552 1.5235 1.1264 1.5036 1.1075 1.1119 1.4139 1.3895 1.4139 1.3921 1.3864 1.0889 1.4095 1.0874 1.3868 1.088 1.4081 1.0883 1.4347 1.4332 1.3873 1.0859 1.388 1.086 1.0927 1.0972 1.0977 1.0927 1.0968 1.0976 1.0935 1.0983 1.0932 1.0932 1.0935 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 17 19 6 6 29 5 5 5 7 7 8 6 6 6 9 9 25 6 6 10 7 7 12 8 8 14 8 8 16 9 9 15 9 9 18 1 1 10 2 2 12 11 11 17 3 3 14 13 13 19 4 4 15 1 1 1 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 22 23 29 30 30 7 8 24 8 24 24 9 25 26 25 26 26 10 11 11 12 13 13 14 27 27 16 28 28 15 31 31 18 32 32 10 17 17 12 19 19 17 33 33 14 16 16 19 34 34 15 18 18 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.0946 117.1309 116.9835 116.8885 110.5683 111.6419 107.1011 108.7579 114.5922 105.867 110.0058 108.3649 109.0231 110.8943 110.3146 108.7162 110.7622 110.6287 105.3684 117.7217 122.4017 119.8257 119.326 120.7368 119.9074 119.8914 119.2685 120.8098 120.8753 120.9936 118.1283 119.7647 119.1681 121.0493 120.7866 120.3806 118.832 126.5556 113.4829 119.954 126.4585 113.49 120.0385 119.6085 119.1834 121.2051 113.2446 126.9716 119.7782 119.6207 119.1841 121.194 113.2652 126.9034 119.8259 110.473 110.5711 101.4116 112.0458 111.0343 110.8308 110.5146 110.5429 101.447 111.9927 111.0228 110.8556 110.5179 101.4438 110.4779 110.9016 112.0257 111.004 110.4643 110.5349 101.4836 111.9707 111.0153 110.9117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 14 14 14 21 21 15 15 15 22 22 17 17 17 23 23 19 19 19 29 29 29 30 30 30 5 5 5 8 8 8 24 24 24 5 5 7 7 24 24 6 6 25 25 26 26 6 6 11 11 6 6 10 10 7 7 13 13 7 7 12 12 8 8 27 27 8 8 28 28 9 9 31 31 9 9 32 32 1 1 10 10 2 2 12 12 11 11 33 33 13 13 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 14 14 20 20 20 15 15 21 21 21 17 17 22 22 22 19 19 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 10 17 35 36 37 12 19 38 39 40 14 16 41 42 43 15 18 44 45 46 7 8 24 7 8 24 9 25 26 9 25 26 9 25 26 10 11 10 11 10 11 12 13 12 13 12 13 14 27 14 27 16 28 16 28 15 31 15 31 18 32 18 32 1 17 1 17 17 33 17 33 2 19 2 19 19 34 19 34 3 16 3 16 4 18 4 18 3 14 3 14 4 15 4 15 -2.5998 176.3992 63.3386 -61.2763 -178.8728 1.3716 -179.9518 61.5732 -62.9832 179.3851 177.1715 -3.6934 -60.926 -178.5983 63.6287 176.2917 -4.5623 63.9378 -60.5489 -178.2611 178.3234 54.7657 -65.4164 59.1938 -64.3638 175.4541 161.0222 -75.8895 39.1855 -72.7236 50.3648 165.4397 46.3782 169.4666 -75.4585 -148.5649 34.0369 88.5478 -88.8505 -30.1505 152.4512 84.1176 -93.8976 -38.7122 143.2726 -155.1715 26.8133 -175.2667 2.7474 2.2013 -179.7847 177.3977 -1.9838 0.0524 -179.3291 -175.5293 2.9485 2.5026 -179.0196 177.3024 -2.3714 -0.7013 179.6249 175.9705 -2.9698 -2.0123 179.0473 -1.5034 179.1136 177.8955 -1.4875 175.9848 -2.6132 -2.4638 178.9382 -0.9752 179.4303 178.7037 -0.8909 1.6495 -177.5544 -179.2786 1.5176 1.3847 -177.8281 -179.8448 0.9424 -178.364 0.7204 1.0061 -179.9095 -178.2373 0.8583 1.3489 -179.5555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 276 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 15026 LenP2D= 47144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.95D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00340 0.00463 0.00835 0.00989 0.01026 0.01053 0.01060 0.01448 0.01644 0.01689 0.01856 0.01864 0.01944 0.01969 0.01978 0.01992 0.01995 0.02037 0.02053 0.02075 0.02078 0.02100 0.02125 0.02136 0.02157 0.02170 0.02196 0.02216 0.02506 0.02776 0.04102 0.04181 0.05481 0.06057 0.06188 0.09591 0.09893 0.09894 0.09906 0.09985 0.10600 0.10603 0.10613 0.10645 0.13147 0.15123 0.15756 0.15952 0.15996 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16035 0.16062 0.16093 0.16301 0.17189 0.17434 0.20138 0.21247 0.22374 0.22522 0.23377 0.23480 0.24585 0.24613 0.24930 0.24988 0.24998 0.24999 0.25003 0.25077 0.25597 0.26075 0.26406 0.27624 0.29644 0.30559 0.31109 0.32255 0.32378 0.32941 0.33209 0.33864 0.33892 0.33931 0.33942 0.34010 0.34041 0.34379 0.34411 0.34429 0.34445 0.34502 0.34590 0.34987 0.35015 0.35121 0.35252 0.35286 0.35443 0.38066 0.38455 0.38491 0.38678 0.38765 0.39053 0.40944 0.41093 0.42640 0.43301 0.44384 0.44987 0.45862 0.46101 0.46467 0.46541 0.47644 0.49381 0.49810 0.50227 0.50984 0.52012 RFO step: Lambda=-4.78413608D-08. 1 2 0.00114109 0.00000056 0.00000032 0.00000025 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 R46 R47 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 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 2.64615 2.77166 2.64730 2.77091 2.64985 2.76455 2.64998 2.76489 2.79648 1.93946 1.94033 2.96711 2.90963 2.09429 2.87174 2.09556 2.09000 2.68368 2.66478 2.68546 2.66708 2.66541 2.06858 2.67688 2.07123 2.66535 2.06740 2.67653 2.07176 2.70800 2.70758 2.66770 2.06820 2.66775 2.06782 2.09326 2.09260 2.07833 2.09336 2.09289 2.07848 2.09390 2.07850 2.09443 2.09439 2.09380 2.07860 2.04407 2.04531 2.04099 2.04132 1.98166 1.98258 1.94114 1.87495 2.01226 1.87223 1.94911 1.86314 1.88526 1.99465 1.88486 1.84869 1.93082 1.92181 1.87785 2.09011 2.12442 2.06796 2.11114 2.10520 2.06620 2.12031 2.07136 2.09110 2.10856 2.09469 2.07992 2.11950 2.07165 2.09165 2.11100 2.08784 2.08435 2.17771 2.01967 2.08577 2.17728 2.01868 2.08718 2.10560 2.08302 2.09456 2.02299 2.18234 2.07786 2.10369 2.08336 2.09613 2.02223 2.18241 2.07854 1.94267 1.94458 1.83011 1.91397 1.91499 1.91590 1.94339 1.94536 1.82992 1.91366 1.91466 1.91521 1.94535 1.83214 1.94631 1.91467 1.90967 1.91430 1.94671 1.94499 1.83199 1.90957 1.91420 1.91497 -0.03053 3.10220 1.09880 -1.04353 -3.11499 -0.02870 3.10325 1.09394 -1.04906 -3.11999 3.12190 -0.02009 -1.06036 -3.13195 1.07958 3.11723 -0.02709 1.08145 -1.05840 -3.13008 3.10785 0.92261 -1.17778 0.86694 -1.31831 2.86448 2.88563 -1.24087 0.76683 -1.17491 0.98177 2.98947 0.88202 3.03870 -1.23679 -2.60177 0.58025 1.53510 -1.56607 -0.50851 2.67350 1.52888 -1.57340 -0.60286 2.57804 -2.67632 0.50458 -3.07584 0.03497 0.02663 3.13745 3.09077 -0.05815 -0.01090 3.12337 -3.08023 0.03141 0.02291 3.13456 3.09609 -0.04916 -0.00719 3.13074 3.10663 -0.02578 -0.00384 -3.13626 -0.00533 3.13535 -3.13966 0.00102 3.10721 -0.02438 -0.00410 -3.13569 -0.00679 3.13250 3.13845 -0.00544 0.01693 -3.12429 -3.13303 0.00894 0.01641 -3.12263 -3.13430 0.00985 -3.13483 0.00635 0.00768 -3.13433 -3.13331 0.00547 0.01059 -3.13381 0.00003 0.00001 0.00000 0.00000 0.00004 0.00002 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 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0.00023 -0.00001 0.00003 0.00001 0.00044 0.00037 0.00048 0.00058 0.00051 0.00063 -0.00044 -0.00040 -0.00047 -0.00036 -0.00032 -0.00039 -0.00032 -0.00028 -0.00035 -0.00075 -0.00069 -0.00082 -0.00077 -0.00094 -0.00088 0.00081 0.00071 0.00078 0.00068 0.00089 0.00079 0.00018 -0.00007 0.00013 -0.00012 -0.00019 -0.00014 -0.00013 -0.00009 0.00001 -0.00032 0.00011 -0.00022 0.00000 0.00010 -0.00009 0.00000 -0.00022 -0.00001 0.00003 0.00023 0.00003 0.00007 -0.00002 0.00002 0.00005 -0.00010 0.00038 0.00024 0.00006 0.00009 -0.00003 0.00000 0.00028 0.00010 0.00009 -0.00009 0.00009 -0.00007 0.00022 0.00006 -0.00012 0.00008 -0.00015 0.00005 -0.00022 -0.00004 -0.00025 -0.00007 0.00004 0.00008 -0.00002 0.00005 0.00005 0.00009 0.00005 0.00009 0.00003 -0.00002 0.00001 -0.00006 0.00006 -0.00002 -0.00004 -0.00002 -0.00001 0.00007 -0.00005 0.00004 -0.00002 -0.00005 0.00000 0.00002 -0.00001 -0.00005 0.00002 -0.00001 0.00001 0.00004 0.00003 -0.00006 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00021 0.00003 0.00005 -0.00007 -0.00012 -0.00006 0.00002 0.00005 -0.00017 0.00002 0.00013 -0.00005 0.00013 -0.00007 0.00001 -0.00006 -0.00002 0.00000 -0.00009 0.00015 -0.00006 -0.00011 0.00017 -0.00005 0.00004 -0.00007 0.00003 0.00002 0.00010 -0.00012 0.00005 -0.00006 0.00000 0.00001 0.00008 -0.00008 0.00006 -0.00006 0.00000 -0.00003 0.00004 -0.00001 0.00004 -0.00009 0.00005 -0.00004 0.00007 -0.00004 0.00004 -0.00007 0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00003 -0.00001 -0.00006 0.00007 0.00003 0.00004 -0.00009 -0.00003 -0.00005 0.00004 0.00010 -0.00001 -0.00003 -0.00003 0.00005 -0.00003 0.00005 0.00000 -0.00003 -0.00003 -0.00003 0.00003 0.00005 0.00067 0.00044 -0.00059 -0.00049 -0.00050 -0.00080 -0.00070 0.00042 0.00052 0.00047 0.00017 0.00034 -0.00011 -0.00015 -0.00018 0.00005 0.00020 0.00000 0.00005 0.00002 0.00061 0.00053 0.00069 0.00087 0.00079 0.00094 -0.00027 -0.00030 -0.00033 -0.00018 -0.00021 -0.00024 -0.00014 -0.00018 -0.00021 -0.00108 -0.00111 -0.00117 -0.00119 -0.00131 -0.00133 0.00076 0.00057 0.00080 0.00061 0.00085 0.00066 0.00004 -0.00015 0.00006 -0.00012 -0.00009 -0.00005 -0.00011 -0.00007 -0.00018 -0.00052 0.00001 -0.00033 0.00016 0.00022 -0.00002 0.00004 -0.00020 0.00003 -0.00001 0.00022 0.00006 0.00003 0.00002 0.00000 0.00007 -0.00004 0.00041 0.00030 0.00006 0.00005 0.00001 -0.00001 0.00029 0.00012 0.00008 -0.00009 0.00012 -0.00002 0.00022 0.00008 -0.00014 0.00004 -0.00012 0.00007 -0.00025 -0.00009 -0.00023 -0.00008 2.64619 2.77174 2.64729 2.77096 2.64990 2.76464 2.65002 2.76498 2.79651 1.93945 1.94034 2.96705 2.90969 2.09428 2.87170 2.09554 2.08999 2.68375 2.66473 2.68549 2.66706 2.66536 2.06857 2.67690 2.07122 2.66531 2.06742 2.67652 2.07177 2.70804 2.70761 2.66764 2.06820 2.66773 2.06782 2.09326 2.09263 2.07830 2.09336 2.09293 2.07846 2.09390 2.07848 2.09444 2.09440 2.09381 2.07858 2.04404 2.04510 2.04102 2.04137 1.98159 1.98246 1.94108 1.87497 2.01231 1.87206 1.94913 1.86327 1.88521 1.99478 1.88479 1.84870 1.93077 1.92178 1.87784 2.09002 2.12457 2.06790 2.11103 2.10536 2.06615 2.12035 2.07129 2.09113 2.10858 2.09479 2.07980 2.11955 2.07159 2.09165 2.11100 2.08791 2.08427 2.17777 2.01962 2.08576 2.17726 2.01872 2.08717 2.10564 2.08293 2.09462 2.02295 2.18241 2.07782 2.10373 2.08329 2.09616 2.02223 2.18245 2.07850 1.94267 1.94454 1.83011 1.91391 1.91506 1.91594 1.94343 1.94527 1.82989 1.91360 1.91469 1.91531 1.94534 1.83212 1.94629 1.91471 1.90963 1.91435 1.94671 1.94496 1.83197 1.90954 1.91424 1.91502 -0.02986 3.10264 1.09821 -1.04402 -3.11550 -0.02950 3.10254 1.09436 -1.04854 -3.11953 3.12207 -0.01975 -1.06047 -3.13210 1.07940 3.11727 -0.02690 1.08144 -1.05834 -3.13006 3.10847 0.92314 -1.17710 0.86780 -1.31752 2.86542 2.88536 -1.24118 0.76649 -1.17509 0.98156 2.98923 0.88187 3.03852 -1.23700 -2.60285 0.57914 1.53393 -1.56727 -0.50982 2.67217 1.52964 -1.57284 -0.60206 2.57865 -2.67547 0.50524 -3.07581 0.03483 0.02669 3.13733 3.09068 -0.05820 -0.01101 3.12330 -3.08041 0.03090 0.02292 3.13423 3.09625 -0.04894 -0.00722 3.13078 3.10643 -0.02575 -0.00385 -3.13604 -0.00527 3.13539 -3.13964 0.00102 3.10728 -0.02442 -0.00369 -3.13538 -0.00673 3.13255 3.13845 -0.00545 0.01722 -3.12416 -3.13295 0.00885 0.01653 -3.12265 -3.13408 0.00992 -3.13497 0.00639 0.00756 -3.13426 -3.13356 0.00538 0.01036 -3.13388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.003811 0.001141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.031520e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 18 18 20 20 20 21 21 21 22 22 22 23 23 23 14 20 15 21 17 22 19 23 6 29 30 7 8 24 9 25 26 10 11 12 13 14 27 16 28 15 31 18 32 17 19 17 33 19 34 35 36 37 38 39 40 41 42 43 44 45 46 1.4003 1.4667 1.4009 1.4663 1.4022 1.4629 1.4023 1.4631 1.4798 1.0263 1.0268 1.5701 1.5397 1.1083 1.5197 1.1089 1.106 1.4201 1.4101 1.4211 1.4114 1.4105 1.0946 1.4165 1.096 1.4104 1.094 1.4164 1.0963 1.433 1.4328 1.4117 1.0944 1.4117 1.0942 1.1077 1.1074 1.0998 1.1078 1.1075 1.0999 1.108 1.0999 1.1083 1.1083 1.108 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 17 19 6 6 29 5 5 5 7 7 8 6 6 6 9 9 25 6 6 10 7 7 12 8 8 14 8 8 16 9 9 15 9 9 18 1 1 10 2 2 12 11 11 17 3 3 14 13 13 19 4 4 15 1 1 1 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 22 23 29 30 30 7 8 24 8 24 24 9 25 26 25 26 26 10 11 11 12 13 13 14 27 27 16 28 28 15 31 31 18 32 32 10 17 17 12 19 19 17 33 33 14 16 16 19 34 34 15 18 18 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.1168 117.1877 116.9401 116.9589 113.5407 113.5936 111.2192 107.4265 115.2941 107.271 111.6758 106.7501 108.0174 114.2849 107.9948 105.9221 110.628 110.1113 107.5927 119.7546 121.7206 118.4855 120.9596 120.6188 118.3845 121.4848 118.6804 119.8113 120.8115 120.0168 119.1704 121.4386 118.6967 119.8425 120.9511 119.6243 119.4243 124.7737 115.7187 119.5057 124.7491 115.6617 119.5869 120.6422 119.3481 120.0097 115.9085 125.0389 119.0526 120.5326 119.3678 120.0995 115.8654 125.0428 119.0916 111.3068 111.416 104.8578 109.6625 109.7209 109.7732 111.3479 111.4608 104.8468 109.6445 109.7017 109.7337 111.4604 104.974 111.5155 109.7023 109.4158 109.6813 111.5383 111.4399 104.9655 109.4103 109.6757 109.7198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 14 14 14 21 21 15 15 15 22 22 17 17 17 23 23 19 19 19 29 29 29 30 30 30 5 5 5 8 8 8 24 24 24 5 5 7 7 24 24 6 6 25 25 26 26 6 6 11 11 6 6 10 10 7 7 13 13 7 7 12 12 8 8 27 27 8 8 28 28 9 9 31 31 9 9 32 32 1 1 10 10 2 2 12 12 11 11 33 33 13 13 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 14 14 20 20 20 15 15 21 21 21 17 17 22 22 22 19 19 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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179.6425 -179.8893 0.0586 178.03 -1.397 -0.2346 -179.6616 -0.3893 179.4791 179.8199 -0.3118 0.9701 -179.0085 -179.5095 0.512 0.9402 -178.9133 -179.5821 0.5643 -179.6125 0.364 0.44 -179.5836 -179.5256 0.3135 0.607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 294.1968999999998 AuxInfo=1/0/N:23,22,21,20,13,11,18,16,7,12,10,9,8,6,19,17,15,14,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:46OOOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s8;s9;s9;s1s10;s2s12;s11;s3s14s16;s13;s4s15s18;s1;s2;s3;s4;s6;s7;s7;s10;s11;s5;s5;s12;s13;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.127497 0.000000 2.526623 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3.419182 3.710608 3.151450 4.054196 4.722904 4.592317 4.859020 4.303375 4.978478 4.945120 6.193954 7.227248 6.952763 0.000000 5.928310 5.123202 6.303487 6.258607 2.773303 2.184217 1.108924 2.764104 2.174044 3.747171 3.166342 2.730476 3.405299 4.760701 4.120881 4.322836 5.008758 4.598083 4.896232 6.234803 5.055732 6.973936 7.251290 3.073684 0.000000 6.714717 5.885735 7.553771 6.272239 2.515769 2.154358 1.105979 3.485868 2.165265 4.355349 4.300662 3.427518 2.683921 5.646140 4.612257 5.609757 6.188956 4.084472 4.880404 6.697173 6.209549 8.370470 6.947651 2.515204 1.787255 0.000000 2.760591 4.445356 4.575002 5.166623 4.088225 2.735924 3.429622 2.169603 3.089338 1.094643 3.419514 3.131128 3.617828 2.173207 3.675154 3.907837 3.450289 4.112465 4.145037 2.547201 4.688376 5.866825 6.070134 2.416354 4.052253 4.276339 0.000000 5.323040 6.749392 4.663259 8.368007 2.700386 2.792137 3.526738 2.176277 4.623349 3.431441 1.096045 4.793240 5.861742 3.925729 6.100046 2.172882 3.441830 6.983754 7.098996 6.192207 6.195027 4.937866 9.483093 3.775121 3.085671 4.212780 4.331272 0.000000 6.267055 7.800079 6.524058 8.609804 1.026320 2.111028 3.393586 2.780634 4.660165 3.938265 3.083957 5.513411 5.364632 5.012642 6.764555 4.360660 5.189559 6.651886 7.272261 6.637214 7.740256 7.118426 9.380393 2.483052 3.704242 3.506663 4.288677 2.796117 0.000000 6.720138 7.345261 6.763139 8.339073 1.026777 2.111988 2.622883 2.943554 4.118250 4.321340 2.998211 4.941462 5.027948 5.382106 6.316293 4.381799 5.410648 6.389330 6.949900 7.166069 7.201580 7.240794 9.197473 2.974655 2.527049 2.657550 4.762169 2.370142 1.694233 0.000000 4.373628 2.760744 5.066629 4.574184 4.694939 3.470990 2.749929 3.080928 2.170113 3.104279 3.583177 1.094018 3.419979 3.607268 2.173000 4.040120 4.058275 3.909570 3.450408 4.641203 2.549273 5.962415 5.866939 4.013771 2.527058 3.750103 3.353324 4.140807 5.400921 4.715287 0.000000 6.733444 5.322308 8.341725 4.665758 4.385031 3.517394 2.750811 4.627372 2.173381 4.794465 5.852659 3.430024 1.096329 6.087201 3.924392 6.963776 7.078206 2.175710 3.442828 6.184459 6.192048 9.450762 4.943357 3.078159 3.724196 2.468746 4.153732 6.136304 5.155400 4.899143 4.328998 0.000000 4.573365 6.889066 2.771403 8.970918 5.044333 4.749203 5.455192 3.441588 6.091033 3.907570 2.173499 5.707728 7.386730 3.448278 6.717430 1.094447 2.176266 8.209993 7.931241 5.868914 5.946128 2.557291 10.249407 5.544434 4.972088 6.365252 5.002141 2.487174 4.950685 4.852870 4.821258 7.914058 0.000000 6.922722 4.573797 8.977242 2.773014 6.634019 5.479727 4.719114 6.134242 3.443717 5.760152 7.408373 3.909712 2.173380 6.750033 3.448850 8.219529 7.945582 1.094244 2.177087 5.998367 5.870110 10.242718 2.559880 4.959304 5.535795 4.770558 4.898853 7.937767 7.335093 7.165252 5.003660 2.491597 9.231737 0.000000 2.135158 5.195143 4.659013 5.655834 6.243868 5.013669 5.758203 4.237275 5.186909 2.874650 5.190804 4.924055 5.415946 2.781390 4.890831 5.146627 4.124234 5.403142 5.148549 1.107703 5.479595 6.097376 6.408449 4.534874 6.355580 6.572514 2.345299 6.223416 6.219813 6.973569 5.148866 5.978144 6.156258 5.960828 0.000000 2.136242 3.417005 4.632876 4.134582 6.365184 4.943457 5.203749 4.190428 4.287520 2.854750 5.136477 3.646850 4.587764 2.760381 3.304968 5.097950 4.088702 4.337223 3.710998 1.107357 3.812426 6.070556 5.127484 4.664595 5.679351 6.103214 2.345560 6.165631 6.612963 6.936824 3.923111 5.410596 6.106554 5.035901 1.810721 0.000000 2.046467 4.812054 4.512541 5.537177 7.652608 6.336128 6.837710 5.364879 6.053114 3.949095 6.099023 5.385156 6.352322 3.321142 5.005804 5.722319 4.444782 6.052417 5.385026 1.099803 4.967506 5.936647 6.404857 6.029340 7.267865 7.756680 3.641236 7.187614 7.709976 8.255135 5.499877 7.111986 6.618747 6.638478 1.805199 1.805496 0.000000 5.138022 2.135359 5.534632 4.657385 6.986163 5.801030 5.024987 5.186701 4.237071 4.919152 5.380533 2.873698 5.190241 4.838457 2.781251 5.322854 5.057562 5.147439 4.123772 5.462665 1.107758 6.262087 6.095100 6.314694 4.632960 5.934519 5.175860 5.954412 7.661921 6.894781 2.344688 6.222266 5.860674 6.157036 6.307718 4.713548 5.966153 0.000000 3.366260 2.136565 4.058423 4.632008 6.569622 5.270496 4.965286 4.327005 4.198029 3.670282 4.611004 2.860710 5.141715 3.281093 2.764590 4.322394 3.668678 5.103129 4.091751 3.786142 1.107511 5.045872 6.071038 5.641468 4.797443 6.011967 3.960730 5.446237 7.055624 6.674323 2.352202 6.168879 5.011026 6.111426 4.703317 3.211121 4.265052 1.810692 0.000000 4.797632 2.046040 5.469033 4.508738 8.209180 6.897195 6.347951 6.087884 5.367178 5.418607 6.362448 3.950440 6.099019 5.001282 3.321999 6.028138 5.349530 5.722711 4.444010 4.986642 1.099885 6.313987 5.932349 7.227596 6.140831 7.305587 5.556612 7.128687 8.771297 8.264191 3.643501 7.187268 6.596481 6.618925 5.997690 4.313865 5.162998 1.805099 1.805252 0.000000 4.637861 7.956182 2.134022 10.088950 7.055311 6.651513 7.504937 5.185639 7.907679 5.112370 4.214288 7.342071 9.100966 4.096006 8.068152 2.865184 2.763078 9.717484 9.262257 6.084658 6.924557 1.108042 11.374803 7.225206 7.156550 8.471356 6.118891 4.724458 6.776268 7.030345 6.506810 9.701310 2.357015 10.702562 6.426565 6.646383 6.513314 7.094271 5.895275 7.286144 0.000000 4.515518 7.625929 2.044860 9.873026 8.317661 7.658821 8.322526 6.128911 8.425790 5.726875 5.364055 7.595040 9.575037 4.447933 8.042450 3.952416 3.320240 9.955659 9.264151 5.942037 6.496176 1.099893 11.199842 8.167978 7.978597 9.372861 6.619564 6.035188 8.160615 8.327072 6.766937 10.322232 3.650939 10.938167 6.521760 6.503868 6.102875 6.796552 5.531846 6.588553 1.805344 0.000000 4.648709 6.938058 2.134918 9.324290 7.215321 6.644058 7.132515 5.196833 7.381610 5.134930 4.217697 6.583905 8.658244 4.113412 7.234899 2.866378 2.771900 9.183018 8.558306 6.085365 5.714637 1.108324 10.705202 7.343289 6.615636 8.156070 6.142127 4.724653 7.191145 7.053670 5.625761 9.388394 2.348508 10.228136 6.679064 6.398098 6.504623 5.750699 4.811760 5.985920 1.809036 1.805342 0.000000 7.018642 4.649719 9.370931 2.135343 8.490493 7.178438 6.622333 7.454378 5.201234 6.672862 8.711675 5.138670 4.218624 7.308853 4.115613 9.227884 8.611619 2.866486 2.773523 5.822050 6.086830 10.736936 1.108304 6.599770 7.369141 6.899249 5.739763 9.439974 9.074933 9.080645 6.145230 4.729092 10.262513 2.348351 5.910068 4.890389 6.084600 6.679963 6.402994 6.504992 11.330822 11.235420 10.832554 0.000000 8.007564 4.633626 10.091017 2.133889 8.777479 7.537638 6.625255 7.954403 5.187071 7.406500 9.118201 5.112011 4.215555 8.110190 4.093797 9.719621 9.274902 2.866855 2.762468 7.011794 6.079711 11.354402 1.107994 7.140433 7.227541 6.784401 6.604803 9.716390 9.516391 9.207110 6.117245 4.732810 10.688665 2.362274 7.229931 5.964872 7.366530 6.421497 6.645358 6.505797 11.990851 11.907986 11.276708 1.808919 0.000000 7.699483 4.512571 9.897473 2.044940 9.731908 8.367736 7.637881 8.488378 6.130861 7.676381 9.612045 5.727298 5.364349 8.104930 4.447240 9.979501 9.298457 3.953121 3.320538 6.607538 5.937950 11.202449 1.099945 7.954794 8.199125 7.998756 6.878613 10.356255 10.381079 10.203760 6.618773 6.040588 10.946806 3.653627 6.952858 5.627770 6.695053 6.518424 6.501894 6.096590 11.930728 11.603277 11.205091 1.805307 1.805542 0.000000 0.3440565 0.1760564 0.1370229 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= 267 268 268 268 268 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 14928 LenP2D= 46391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.38D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 263 263 265 265 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1053.56049287391 -1053.65152577650 -0.091032902597 -1053.83615453110 -0.184628754596 -1053.24007941572 0.596075115382 -1053.84891620656 -0.608836790844 -1053.91672730484 -0.067811098275 -1053.91688170695 -0.000154402109 -1053.91693058633 -0.000048879382 -1053.91693512558 -0.000004539255 -1053.91682562682 0.000109498765 -1053.91683095778 -0.000005330962 -1053.91682989090 0.000001066884 -1053.91683114815 -0.000001257254 -1053.91683115558 -0.000000007428 -1053.91683115669 -0.000000001110 -1053.91683115697 -0.000000000282 -1053.91683115695 0.000000000025 -1053.91683115701 -0.000000000069 -1053.91683116 18 1.049914078761e+03 -6.488930696632e+03 2.370816940283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 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. 3.28871049e-01 1.20066431e-01 2.85464728e-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 45 46 8 8 8 8 7 6 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 0.002708921 -0.006639832 0.003875081 -0.002722675 -0.007019818 0.003838222 0.002082775 -0.006442456 0.003312669 -0.001648074 -0.005573366 0.003778939 -0.005908327 -0.006388556 -0.002099895 0.004124913 0.006663895 -0.012762564 -0.006524673 0.009732284 -0.004341368 -0.005462349 -0.004734131 -0.013558268 0.000668716 0.009724696 0.007106525 -0.000540165 0.001488791 -0.005826069 0.003833988 0.006418617 0.004328216 0.000742308 0.005866438 0.001790964 -0.003301155 -0.000068262 -0.006433986 0.010470526 0.006205600 0.010928032 -0.010309267 -0.005603602 -0.010670246 0.001761899 0.009174590 0.001865841 -0.008093437 -0.011805489 -0.008271726 -0.003421601 0.002509100 -0.008868156 0.008740414 -0.000100029 0.013098726 0.003241104 -0.007722912 0.008943964 -0.003191389 -0.011721511 0.001389992 -0.000998761 -0.014631366 0.001726165 0.001528850 -0.009425958 0.010945813 -0.000844548 0.006158125 0.009891024 0.003584634 -0.000972540 0.001034878 0.003595736 -0.004029525 -0.001373953 -0.001303537 -0.001333131 -0.002217417 0.000305047 0.005787349 -0.001725535 0.010202878 -0.002679056 -0.007725971 -0.003757398 0.010701107 0.009023484 0.001392428 0.000921336 0.002634661 0.000288832 0.004165222 -0.003271420 0.003431414 0.002219728 0.004353684 -0.003755402 -0.002233024 -0.003893412 -0.000263248 -0.001290292 -0.009423178 -0.005593699 -0.001135642 -0.003511376 -0.004751888 -0.004677078 -0.005105714 0.000278768 0.007379056 0.005902765 0.005957284 0.002163200 0.003100801 0.004870538 0.001655485 0.006632532 0.007299014 0.005884339 -0.000815578 0.004963591 0.003926697 0.005573937 -0.000958378 0.007359097 0.006470755 0.000182449 -0.001457804 -0.009791280 -0.007436659 0.004123474 -0.003956774 -0.005470397 -0.002542847 -0.005903784 0.014631366 0.005951817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1053.93283874210 -1053.93285987214 -0.000021130037 -1053.93285970824 0.000000163900 -1053.93285997024 -0.000000261998 -1053.93285998761 -0.000000017379 -1053.93285999254 -0.000000004922 -1053.93285999282 -0.000000000288 -1053.93285999284 -0.000000000015 -1053.93285999283 0.000000000011 -1053.93285999 9 1.048805906882e+03 -6.399254084964e+03 2.326691307288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V V V V V V V V V V V V V V V -18.786271 -18.784504 -18.783904 -18.782293 -13.970285 -9.957727 -9.957433 -9.955940 -9.955472 -9.947115 -9.945419 -9.940392 -9.939427 -9.930324 -9.903056 -9.902597 -9.900556 -9.900063 -9.896712 -9.896267 -9.895055 -9.893683 -9.893398 -0.970012 -0.968241 -0.953022 -0.951254 -0.807423 -0.769030 -0.765584 -0.704485 -0.688629 -0.676693 -0.672263 -0.653191 -0.636953 -0.632127 -0.622830 -0.604764 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1S|2S|45 H 1S|2S|46 H 1S|2S 1.13234 0.85933 0.94723 0.90187 1.23072 1.00039 1.19479 0.40225 0.21207 0.36406 1.13234 0.85934 0.94713 0.90195 1.22577 1.20022 0.99998 0.39743 0.39372 0.18777 1.13234 0.85933 0.94760 0.90086 1.17989 1.16571 1.08057 0.35078 0.36270 0.25864 1.13234 0.85933 0.94760 0.90079 1.16688 1.10128 1.15788 0.33891 0.30343 0.33135 1.15933 0.83112 0.83400 0.77885 1.02710 0.93048 1.11460 0.27289 0.20668 0.41266 1.17440 0.81402 0.72863 0.62523 0.85203 0.82377 0.90134 0.06128 0.11721 0.20072 1.17428 0.81410 0.72224 0.70374 0.85530 0.88320 0.93149 0.12111 0.17221 0.23807 1.17439 0.81386 0.75187 0.42024 0.82357 0.90491 0.85620 0.06847 -0.27810 -0.08344 1.17437 0.81395 0.75118 0.40569 0.83271 0.86145 0.89403 0.05884 -0.07753 -0.25759 1.17430 0.81396 0.74347 0.55559 0.84506 0.92050 0.87830 0.24027 0.11787 0.24013 1.17434 0.81400 0.74174 0.57497 0.83231 0.93192 0.86080 0.20240 0.21320 0.14447 1.17430 0.81396 0.74389 0.55699 0.84897 0.87239 0.92058 0.23779 0.14543 0.19632 1.17435 0.81401 0.74456 0.58077 0.83227 0.87717 0.91222 0.18342 0.17301 0.18206 1.17440 0.81391 0.76791 0.33834 0.87628 0.76144 0.90893 0.12665 -0.02108 0.05971 1.17440 0.81391 0.76783 0.33737 0.88079 0.87302 0.79350 0.11673 0.09025 -0.04061 1.17431 0.81410 0.74498 0.52837 0.85117 0.89796 0.88836 0.23773 0.02415 0.18153 1.17440 0.81395 0.76818 0.34608 0.83070 0.90251 0.81357 0.11475 0.02037 0.03470 1.17431 0.81410 0.74510 0.52594 0.85570 0.88462 0.89768 0.23215 0.09484 0.11408 1.17440 0.81395 0.76816 0.34738 0.82870 0.78290 0.93512 0.10312 0.04729 0.01573 1.17435 0.81428 0.74735 0.69930 0.88930 0.89486 0.85120 0.15428 0.18816 0.13440 1.17435 0.81428 0.74723 0.69911 0.88454 0.95611 0.79470 0.15264 0.20136 0.12392 1.17435 0.81431 0.74809 0.68593 0.87838 0.92726 0.82976 0.15078 0.19664 0.13371 1.17435 0.81431 0.74810 0.68583 0.87090 0.93785 0.82650 0.14801 0.20569 0.12753 0.51760 0.24572 0.51293 0.28070 0.51082 0.25068 0.51485 0.21890 0.51606 0.25822 0.50212 0.22770 0.50431 0.22176 0.51523 0.21716 0.51610 0.24696 0.51617 0.24568 0.51602 0.24504 0.51220 0.27086 0.51081 0.24578 0.51303 0.24233 0.51224 0.27138 0.51094 0.24569 0.51308 0.24260 0.51161 0.26951 0.51309 0.24074 0.51192 0.27290 0.51193 0.27286 0.51156 0.26889 0.51313 0.24128 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 45 46 O O O O N C 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 -0.245048 -0.245653 -0.238421 -0.239793 -0.567696 -0.298622 -0.615736 0.548027 0.542904 -0.529448 -0.490148 -0.510609 -0.473839 0.193498 0.192807 -0.342648 0.180798 -0.338543 0.183260 -0.547470 -0.548235 -0.539218 -0.539072 0.236672 0.206368 0.238497 0.266253 0.225718 0.270175 0.273928 0.267613 0.236941 0.238155 0.238939 0.216934 0.243410 0.244637 0.216376 0.243372 0.244324 0.218887 0.246175 0.215179 0.215213 0.219551 0.245592 0.00000 2.94633313e-01 4.01024158e-01 6.93659151e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7489 1.0193 0.1763 1.2771 -129.8072 -131.3181 -122.5621 11.9029 15.0330 14.5870 -1.9114 -3.4223 5.3337 11.9029 15.0330 14.5870 11.3633 -25.5449 55.9317 6.9640 -2.3940 -8.2962 14.1601 -30.9638 -2.1554 -10.6987 -5356.1343 -2601.2003 -2076.2868 -307.0477 -413.8220 -474.8428 386.4503 -687.9883 304.0530 -1325.5569 -1035.9346 -892.1532 230.7554 -247.1751 -142.9039 0 -1053.93286 4.402E-9 1.574E-5 -1.421072,-2.5444126,3.9654845,8.8495437,11.1766827,10.84506 C01 [X(C18H23N1O4)] 0.2946333 0.4010242 0.0693659 @ -0.000012496 -0.000022563 0.000037643 -0.000026374 -0.000015655 0.000011659 0.000014668 -0.000032287 0.000004322 -0.000017079 -0.000015888 0.000015006 0.000004572 0.000021357 -0.000041147 -0.000028393 -0.000028000 0.000031156 0.000006280 -0.000010802 0.000018459 0.000002000 0.000021303 0.000007521 0.000016940 0.000016408 -0.000025195 0.000023131 -0.000018636 0.000015817 -0.000004100 -0.000018818 -0.000009198 -0.000047019 -0.000001809 0.000008825 -0.000010972 -0.000019592 0.000014676 0.000003032 0.000039395 -0.000039387 0.000030920 0.000021963 -0.000013616 -0.000002616 -0.000014445 -0.000006092 -0.000027608 0.000039479 -0.000008134 0.000008909 0.000017576 0.000003897 0.000032100 0.000026413 -0.000014901 0.000015134 -0.000026565 -0.000015983 -0.000002681 0.000000718 0.000011405 0.000017903 -0.000002516 0.000029711 -0.000022032 -0.000021010 -0.000012903 0.000022318 0.000014843 -0.000009987 0.000006299 -0.000003133 -0.000014772 -0.000007918 0.000002394 0.000008942 -0.000006522 0.000008981 0.000008330 0.000013914 -0.000006737 0.000011010 -0.000010661 -0.000004626 0.000009596 0.000011651 -0.000009691 0.000008805 0.000014407 -0.000008096 -0.000004176 -0.000003304 -0.000006171 -0.000005341 -0.000008545 0.000004063 -0.000002686 0.000010463 0.000003180 -0.000002215 -0.000010225 0.000005318 0.000002821 -0.000006869 0.000003285 0.000000273 0.000000606 0.000008514 0.000001716 0.000007142 0.000000311 -0.000001248 0.000006549 0.000009703 -0.000011907 -0.000007764 0.000004253 -0.000010453 -0.000007700 0.000000708 0.000004425 -0.000008039 -0.000001112 -0.000004890 0.000000025 0.000002822 -0.000003592 -0.000002630 0.000005171 -0.000002832 0.000007267 0.000002719 -0.000005622 0.000005316 0.000007274 0.000000260 294.1968999999998 AuxInfo=1/0/N:23,22,21,20,13,11,18,16,7,12,10,9,8,6,19,17,15,14,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:46OOOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s8;s9;s9;s1s10;s2s12;s11;s3s14s16;s13;s4s15s18;s1;s2;s3;s4;s6;s7;s7;s10;s11;s5;s5;s12;s13;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000231104 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:23,22,21,20,13,11,18,16,7,12,10,9,8,6,19,17,15,14,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:46OOOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s8;s9;s9;s1s10;s2s12;s11;s3s14s16;s13;s4s15s18;s1;s2;s3;s4;s6;s7;s7;s10;s11;s5;s5;s12;s13;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7174.inp" -scrdir="/scratch/" chk=000231104-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 000231104 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 16 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000356 0.000054 0.063894 0.025598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.198690e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1969.8240479419 276 644 276 85 85 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 46 46 46 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 0 0 294.1968999999998 AuxInfo=1/0/N:23,22,21,20,13,11,18,16,7,12,10,9,8,6,19,17,15,14,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:46OOOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s8;s9;s9;s1s10;s2s12;s11;s3s14s16;s13;s4s15s18;s1;s2;s3;s4;s6;s7;s7;s10;s11;s5;s5;s12;s13;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.671047 0.000000 2.653443 6.058286 0.000000 6.103999 2.651304 8.123272 0.000000 6.250520 7.149690 6.617244 7.933957 0.000000 5.049805 5.750905 5.795354 6.539294 1.479833 0.000000 5.697923 5.048836 6.494222 5.777303 2.459048 1.570128 0.000000 3.779045 5.312273 4.257901 6.580255 2.551010 1.539707 2.573297 0.000000 5.273942 3.779937 6.527333 4.258968 3.828447 2.595635 1.519661 3.174296 0.000000 2.490607 4.643530 3.701876 5.849143 3.796853 2.560832 3.390883 1.420142 3.370484 0.000000 4.227587 5.993999 3.773334 7.640522 3.005406 2.577274 3.425919 1.410142 4.225476 2.432186 0.000000 4.601211 2.490840 5.782006 3.701981 4.761285 3.431719 2.559444 3.381020 1.421083 3.249172 4.221645 0.000000 5.983503 4.226431 7.614493 3.772322 4.577542 3.442601 2.546782 4.244424 1.411360 4.237336 5.452099 2.432763 0.000000 1.400283 4.736256 2.403284 6.313396 4.982138 3.869638 4.616480 2.469522 4.494018 1.410473 2.829765 3.986342 5.412252 0.000000 4.730743 1.400891 6.272069 2.402585 6.057088 4.663055 3.861571 4.528142 2.469760 4.022775 5.418197 1.410443 2.828087 4.526832 0.000000 3.695923 6.085443 2.496425 8.022348 4.401292 3.879785 4.648493 2.457933 5.179054 2.813245 1.416544 4.827492 6.422439 2.451761 5.820811 0.000000 2.399140 5.510477 1.402238 7.434400 5.232332 4.396867 5.149032 2.858351 5.303307 2.456400 2.457206 4.736757 6.419598 1.433012 5.437027 1.411686 0.000000 6.103880 3.696124 8.014174 2.496556 5.919318 4.678131 3.853542 5.218087 2.460531 4.872369 6.438172 2.815606 1.416361 5.841131 2.452084 7.216766 6.972130 0.000000 5.533890 2.398714 7.420853 1.402306 6.561020 5.190688 4.378220 5.347893 2.859441 4.790493 6.437235 2.457195 2.455731 5.461327 1.432789 6.970227 6.552785 1.411714 0.000000 1.466699 4.403232 4.119513 5.217193 6.556627 5.236967 5.779719 4.296473 5.081482 2.877255 5.116913 4.521044 5.454195 2.446275 4.351963 4.896869 3.738860 5.333202 4.803042 0.000000 4.370130 1.466301 5.136052 4.116946 7.143821 5.835798 5.248651 5.108824 4.298881 4.543311 5.455209 2.878675 5.117497 4.330830 2.447371 5.296613 4.752137 4.898193 3.738821 4.565526 0.000000 4.116182 7.149493 1.462937 9.383736 7.261016 6.658329 7.340301 5.144881 7.555389 4.898021 4.295693 6.817078 8.748784 3.737142 7.412055 2.879457 2.442386 9.241156 8.649117 5.582065 6.048513 0.000000 7.214131 4.114151 9.403565 1.463117 8.714744 7.382628 6.636026 7.615040 5.147286 6.893887 8.782968 4.899175 4.296210 7.468483 3.736892 9.261922 8.678907 2.880217 2.442846 6.147613 5.579606 10.711037 0.000000 5.036763 5.887411 6.216635 6.272335 2.095698 1.108253 2.167143 2.157432 2.738452 2.656115 3.419183 3.710609 3.151450 4.054196 4.722903 4.592317 4.859020 4.303374 4.978477 4.945120 6.193953 7.227248 6.952762 0.000000 5.928310 5.123201 6.303488 6.258606 2.773304 2.184218 1.108925 2.764104 2.174044 3.747172 3.166343 2.730477 3.405299 4.760701 4.120882 4.322836 5.008759 4.598083 4.896232 6.234803 5.055732 6.973936 7.251290 3.073684 0.000000 6.714717 5.885735 7.553772 6.272238 2.515769 2.154358 1.105979 3.485867 2.165264 4.355349 4.300662 3.427519 2.683921 5.646140 4.612257 5.609757 6.188957 4.084472 4.880404 6.697173 6.209549 8.370470 6.947651 2.515204 1.787256 0.000000 2.760590 4.445357 4.575002 5.166623 4.088225 2.735924 3.429621 2.169603 3.089338 1.094643 3.419513 3.131129 3.617829 2.173207 3.675154 3.907836 3.450289 4.112466 4.145038 2.547202 4.688376 5.866824 6.070135 2.416354 4.052254 4.276339 0.000000 5.323040 6.749392 4.663259 8.368006 2.700386 2.792136 3.526737 2.176277 4.623349 3.431441 1.096046 4.793241 5.861742 3.925729 6.100046 2.172882 3.441831 6.983754 7.098996 6.192207 6.195027 4.937866 9.483094 3.775121 3.085672 4.212780 4.331271 0.000000 6.267055 7.800079 6.524058 8.609803 1.026320 2.111029 3.393586 2.780634 4.660165 3.938265 3.083958 5.513411 5.364633 5.012641 6.764555 4.360659 5.189559 6.651886 7.272261 6.637213 7.740255 7.118426 9.380393 2.483052 3.704243 3.506663 4.288676 2.796117 0.000000 6.720138 7.345260 6.763140 8.339073 1.026777 2.111988 2.622882 2.943554 4.118250 4.321341 2.998211 4.941462 5.027948 5.382106 6.316293 4.381799 5.410649 6.389329 6.949900 7.166069 7.201580 7.240794 9.197473 2.974655 2.527049 2.657550 4.762169 2.370142 1.694233 0.000000 4.373628 2.760744 5.066630 4.574183 4.694940 3.470990 2.749930 3.080927 2.170113 3.104278 3.583178 1.094018 3.419979 3.607268 2.173000 4.040120 4.058275 3.909570 3.450407 4.641203 2.549273 5.962416 5.866938 4.013771 2.527059 3.750103 3.353324 4.140808 5.400921 4.715287 0.000000 6.733443 5.322307 8.341726 4.665757 4.385031 3.517394 2.750811 4.627371 2.173380 4.794465 5.852659 3.430024 1.096329 6.087200 3.924391 6.963775 7.078206 2.175709 3.442828 6.184459 6.192047 9.450762 4.943357 3.078159 3.724196 2.468745 4.153732 6.136304 5.155400 4.899143 4.328997 0.000000 4.573365 6.889066 2.771403 8.970918 5.044334 4.749203 5.455192 3.441589 6.091034 3.907570 2.173499 5.707728 7.386730 3.448278 6.717431 1.094447 2.176267 8.209993 7.931241 5.868913 5.946128 2.557291 10.249407 5.544435 4.972088 6.365253 5.002140 2.487175 4.950685 4.852870 4.821259 7.914058 0.000000 6.922721 4.573796 8.977241 2.773014 6.634019 5.479726 4.719114 6.134242 3.443716 5.760151 7.408373 3.909712 2.173379 6.750032 3.448850 8.219528 7.945582 1.094243 2.177087 5.998366 5.870109 10.242718 2.559880 4.959303 5.535795 4.770557 4.898852 7.937767 7.335093 7.165251 5.003659 2.491596 9.231737 0.000000 2.135157 5.195143 4.659013 5.655833 6.243868 5.013668 5.758202 4.237276 5.186909 2.874650 5.190803 4.924054 5.415946 2.781390 4.890830 5.146627 4.124233 5.403142 5.148548 1.107703 5.479595 6.097376 6.408449 4.534873 6.355580 6.572514 2.345299 6.223416 6.219813 6.973569 5.148866 5.978144 6.156258 5.960827 0.000000 2.136241 3.417005 4.632877 4.134581 6.365184 4.943457 5.203749 4.190429 4.287520 2.854750 5.136477 3.646850 4.587763 2.760381 3.304968 5.097950 4.088702 4.337222 3.710998 1.107357 3.812426 6.070557 5.127484 4.664594 5.679351 6.103213 2.345560 6.165631 6.612963 6.936824 3.923111 5.410596 6.106554 5.035900 1.810721 0.000000 2.046467 4.812054 4.512541 5.537176 7.652608 6.336128 6.837710 5.364880 6.053114 3.949095 6.099023 5.385156 6.352322 3.321142 5.005803 5.722320 4.444782 6.052417 5.385026 1.099803 4.967507 5.936648 6.404857 6.029340 7.267866 7.756681 3.641237 7.187615 7.709976 8.255135 5.499877 7.111986 6.618748 6.638477 1.805199 1.805496 0.000000 5.138021 2.135359 5.534633 4.657385 6.986163 5.801029 5.024987 5.186700 4.237071 4.919151 5.380532 2.873697 5.190241 4.838457 2.781251 5.322853 5.057562 5.147439 4.123772 5.462665 1.107758 6.262087 6.095100 6.314694 4.632959 5.934519 5.175859 5.954411 7.661920 6.894781 2.344687 6.222265 5.860674 6.157036 6.307717 4.713548 5.966153 0.000000 3.366259 2.136565 4.058423 4.632008 6.569622 5.270494 4.965286 4.327005 4.198029 3.670280 4.611003 2.860710 5.141714 3.281093 2.764590 4.322393 3.668678 5.103129 4.091751 3.786141 1.107512 5.045872 6.071039 5.641467 4.797443 6.011967 3.960730 5.446237 7.055623 6.674322 2.352202 6.168879 5.011026 6.111426 4.703316 3.211121 4.265051 1.810692 0.000000 4.797631 2.046040 5.469033 4.508738 8.209181 6.897194 6.347951 6.087883 5.367178 5.418607 6.362447 3.950439 6.099019 5.001282 3.321999 6.028137 5.349530 5.722712 4.444010 4.986642 1.099886 6.313987 5.932349 7.227596 6.140831 7.305587 5.556612 7.128687 8.771297 8.264191 3.643501 7.187267 6.596481 6.618924 5.997690 4.313865 5.162998 1.805099 1.805252 0.000000 4.637861 7.956182 2.134022 10.088949 7.055312 6.651512 7.504937 5.185639 7.907679 5.112370 4.214287 7.342071 9.100965 4.096006 8.068152 2.865184 2.763078 9.717484 9.262257 6.084657 6.924557 1.108042 11.374803 7.225206 7.156550 8.471356 6.118890 4.724459 6.776268 7.030345 6.506810 9.701310 2.357014 10.702561 6.426565 6.646384 6.513314 7.094270 5.895274 7.286144 0.000000 4.515519 7.625930 2.044860 9.873025 8.317661 7.658820 8.322526 6.128911 8.425790 5.726875 5.364055 7.595040 9.575037 4.447933 8.042451 3.952417 3.320240 9.955659 9.264151 5.942037 6.496177 1.099893 11.199842 8.167978 7.978597 9.372861 6.619563 6.035188 8.160615 8.327072 6.766938 10.322232 3.650938 10.938166 6.521759 6.503869 6.102875 6.796552 5.531846 6.588553 1.805344 0.000000 4.648710 6.938059 2.134919 9.324290 7.215322 6.644058 7.132515 5.196834 7.381610 5.134930 4.217696 6.583906 8.658244 4.113413 7.234900 2.866378 2.771901 9.183019 8.558306 6.085365 5.714637 1.108324 10.705203 7.343290 6.615637 8.156070 6.142127 4.724653 7.191145 7.053670 5.625762 9.388394 2.348507 10.228136 6.679064 6.398099 6.504623 5.750699 4.811760 5.985920 1.809036 1.805343 0.000000 7.018641 4.649719 9.370931 2.135343 8.490493 7.178438 6.622333 7.454377 5.201234 6.672862 8.711674 5.138670 4.218624 7.308852 4.115612 9.227884 8.611619 2.866486 2.773524 5.822050 6.086830 10.736936 1.108305 6.599769 7.369141 6.899248 5.739763 9.439974 9.074932 9.080645 6.145229 4.729091 10.262513 2.348351 5.910068 4.890389 6.084599 6.679963 6.402994 6.504992 11.330821 11.235419 10.832554 0.000000 8.007564 4.633626 10.091018 2.133890 8.777479 7.537638 6.625256 7.954403 5.187071 7.406500 9.118202 5.112011 4.215555 8.110190 4.093797 9.719621 9.274902 2.866856 2.762469 7.011794 6.079711 11.354402 1.107994 7.140432 7.227541 6.784401 6.604804 9.716391 9.516391 9.207110 6.117245 4.732810 10.688665 2.362274 7.229931 5.964872 7.366530 6.421498 6.645359 6.505797 11.990851 11.907987 11.276709 1.808920 0.000000 7.699483 4.512571 9.897473 2.044941 9.731908 8.367736 7.637881 8.488378 6.130862 7.676382 9.612045 5.727298 5.364349 8.104930 4.447241 9.979501 9.298458 3.953121 3.320538 6.607539 5.937951 11.202450 1.099945 7.954793 8.199125 7.998756 6.878614 10.356256 10.381079 10.203760 6.618773 6.040588 10.946806 3.653628 6.952858 5.627770 6.695053 6.518424 6.501895 6.096591 11.930728 11.603278 11.205092 1.805308 1.805542 0.000000 C18H23NO4 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 0 0 294.1968999999998 AuxInfo=1/0/N:23,22,21,20,13,11,18,16,7,12,10,9,8,6,19,17,15,14,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:46OOOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s8;s9;s9;s1s10;s2s12;s11;s3s14s16;s13;s4s15s18;s1;s2;s3;s4;s6;s7;s7;s10;s11;s5;s5;s12;s13;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3440565 0.1760564 0.1370229 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= 17020 NPrTT= 86457 LenC2= 14928 LenP2D= 46391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.38D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 265 265 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1053.59511050208 -1053.67708583506 -0.081975332977 -1053.85758533796 -0.180499502902 -1053.29579185232 0.561793485638 -1053.86925289039 -0.573461038073 -1053.93272987701 -0.063476986621 -1053.93289326341 -0.000163386396 -1053.93293538170 -0.000042118289 -1053.93293955294 -0.000004171237 -1053.93287780421 0.000061748730 -1053.93288296998 -0.000005165775 -1053.93288217841 0.000000791573 -1053.93288310356 -0.000000925150 -1053.93288311254 -0.000000008983 -1053.93288311313 -0.000000000594 -1053.93288311339 -0.000000000260 -1053.93288311340 -0.000000000006 -1053.93288311341 -0.000000000014 -1053.93288311 18 1.048805754813e+03 -6.399254043777e+03 2.326691357908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250942 IEndB= 250942 NGot= 402653184 MDV= 402495335 LenX= 402495335 LenY= 402418718 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652444 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= 770000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 5.37D+02 9.55D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.64D+02 1.69D+00. 138 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.91D+00 1.21D-01. 138 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.20D-03 1.81D-03. 82 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 8.65D-08 1.62D-05. 8 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 6.46D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 2.90D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 645 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.695 -0.736 247.654 41.119 -0.405 157.531 407.716 -3.728 506.363 101.708 -3.608 282.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8157.600S Wed Jan 3 19:55:37 2018 -18.78628 -18.78451 -18.78391 -18.78227 -13.97029 -9.95772 -9.95743 -9.95594 -9.95546 -9.94712 -9.94542 -9.94040 -9.93942 -9.93033 -9.90306 -9.90260 -9.90056 -9.90006 -9.89671 -9.89627 -9.89504 -9.89369 -9.89340 -0.97002 -0.96824 -0.95303 -0.95125 -0.80743 -0.76903 -0.76559 -0.70449 -0.68863 -0.67669 -0.67226 -0.65319 -0.63696 -0.63213 -0.62283 -0.60476 -0.56058 -0.54127 -0.53942 -0.52137 -0.50478 -0.47964 -0.47536 -0.45125 -0.44781 -0.44108 -0.43490 -0.42832 -0.41239 -0.40923 -0.40827 -0.40194 -0.39910 -0.39700 -0.39610 -0.39252 -0.38040 -0.37800 -0.37394 -0.36074 -0.35755 -0.35123 -0.34061 -0.33803 -0.32421 -0.31968 -0.31581 -0.31133 -0.29342 -0.28088 -0.27825 -0.27136 -0.26927 -0.26748 -0.26640 -0.26266 -0.25754 -0.20872 -0.19963 -0.18169 -0.16935 -0.16777 -0.02802 -0.02243 -0.01757 -0.01659 0.03189 0.03347 0.06229 0.06472 0.06857 0.08384 0.09234 0.09437 0.09967 0.10339 0.10588 0.11115 0.11412 0.12245 0.12817 0.13565 0.13973 0.14248 0.15439 0.15526 0.16370 0.16436 0.16783 0.17106 0.17302 0.17350 0.17565 0.17790 0.18426 0.18733 0.18902 0.19242 0.20453 0.20869 0.21166 0.22237 0.22600 0.22917 0.23727 0.23915 0.24373 0.25517 0.26568 0.27149 0.27813 0.28695 0.29551 0.30060 0.30155 0.30496 0.30831 0.31043 0.31241 0.31600 0.31905 0.32860 0.33108 0.33233 0.34447 0.34834 0.35528 0.35959 0.37123 0.37522 0.38274 0.38627 0.39064 0.39530 0.40275 0.40895 0.41412 0.41816 0.42331 0.42671 0.43526 0.43854 0.44707 0.45177 0.46127 0.46603 0.47105 0.47487 0.49599 0.49834 0.50518 0.52561 0.53208 0.54366 0.54815 0.57832 0.58234 0.58594 0.59375 0.60586 0.61669 0.62292 0.64252 0.64457 0.65956 0.67366 0.69767 0.71052 0.71534 0.72955 0.74492 0.75283 0.76347 0.77534 0.77762 0.79492 0.81557 0.84160 0.84717 0.85180 0.85775 0.86618 0.87022 0.88424 0.88644 0.89530 0.92902 0.93603 0.95530 0.95960 0.98133 0.98776 0.99604 1.02171 1.02306 1.04661 1.04838 1.04937 1.05689 1.06200 1.07120 1.07690 1.09098 1.09325 1.10367 1.11276 1.12883 1.14023 1.15383 1.16018 1.17117 1.17950 1.18157 1.19899 1.23257 1.23973 1.26836 1.31259 1.33560 1.37628 1.38527 1.39926 1.41653 1.47963 1.49498 1.52175 1.79215 1.80291 1.81581 1.82071 22.28255 22.34428 22.51655 22.51911 22.52770 22.53827 22.55438 22.57694 22.59547 22.60499 22.66156 22.67697 22.69043 22.70423 22.72621 22.73720 22.80438 22.81242 31.49357 41.56420 41.56836 41.57590 41.57992 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 45 46 O O O O N C 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 -0.245037 -0.245707 -0.238426 -0.239735 -0.567745 -0.298613 -0.615983 0.548159 0.542875 -0.529509 -0.490351 -0.510864 -0.473888 0.193653 0.193013 -0.342847 0.180947 -0.338462 0.183327 -0.547511 -0.548135 -0.539255 -0.539079 0.236727 0.206454 0.238543 0.266263 0.225726 0.270180 0.273944 0.267624 0.236969 0.238219 0.238913 0.216930 0.243415 0.244650 0.216347 0.243345 0.244298 0.218892 0.246190 0.215196 0.215206 0.219551 0.245594 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 21 22 23 O O O O N C C C C C C C C C C C C C C C C C C -0.245037 -0.245707 -0.238426 -0.239735 -0.023621 -0.061885 -0.170986 0.548159 0.542875 -0.263246 -0.264625 -0.243241 -0.236920 0.193653 0.193013 -0.104629 0.180947 -0.099549 0.183327 0.157484 0.155855 0.141023 0.141272 0.00000 -3.90042750e-01 2.88100267e-01 -1.32126573e-01 2.55694713e+02 -7.36354469e-01 2.47654442e+02 4.11190455e+01 -4.05228546e-01 1.57530943e+02 -6.8591 -1.7900 -0.0004 0.0002 0.0006 6.6448 13.8573 17.3587 23.8463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8540 17.2918 23.8096 57.7540 62.7563 83.7755 89.9189 102.8658 110.6121 142.3346 147.6198 156.8924 177.9476 179.7945 202.4371 215.3640 230.8870 246.4188 253.0835 260.3575 267.7664 277.0393 293.4971 308.5086 343.0746 354.6513 364.9339 373.0070 399.3002 437.3012 461.3420 465.0487 470.9372 485.5283 553.9358 557.8544 578.6194 590.7060 616.4508 634.7472 646.2936 711.1156 720.8825 730.2355 732.3046 740.0957 745.0219 797.5975 803.6066 857.2144 864.4443 878.8577 903.9027 914.5971 919.4411 948.5050 966.0823 985.4066 985.6302 996.5344 1003.5449 1096.5255 1110.4941 1111.0573 1111.5804 1114.1318 1114.4133 1131.3371 1137.2051 1143.1911 1146.3707 1156.5750 1157.8235 1173.1499 1177.7864 1193.6430 1213.8803 1223.2011 1253.2142 1262.8382 1276.2475 1283.9513 1295.0135 1310.7424 1334.7018 1394.0856 1401.4149 1405.8861 1410.9366 1435.0148 1436.2002 1442.9113 1445.4331 1465.3306 1465.7149 1466.8496 1468.4515 1468.8480 1472.3288 1472.7961 1473.8063 1474.3973 1505.3461 1507.4554 1589.0668 1589.5022 1607.5530 1610.9940 1637.7054 2952.5466 2953.0027 2957.4422 2958.5569 2973.7558 2987.9475 3038.1734 3038.4579 3045.6882 3047.2376 3047.5168 3122.0864 3122.6014 3123.8590 3124.3395 3125.2269 3127.4676 3151.9261 3157.6612 3157.8202 3161.4325 3433.8534 3559.9456 3.8942 5.0508 4.8155 4.2012 3.9283 3.1686 3.3986 3.3353 3.6298 3.8237 4.2601 3.1205 3.3419 3.6106 1.9133 1.5900 1.5482 1.1887 1.5763 1.2728 2.1891 1.9623 2.5442 2.9767 3.9399 2.8487 3.6226 4.5959 4.1853 4.0176 3.5331 3.9369 3.9101 5.6998 4.6470 3.4025 3.8966 2.6258 4.7669 2.2853 3.4637 3.5450 4.8684 5.1767 4.3470 3.4367 3.6553 1.4621 1.4954 2.7643 1.6008 1.7749 2.4756 1.4809 1.5078 2.8984 2.3238 8.1755 7.6265 4.4129 3.6777 2.2682 1.8341 1.2656 1.2670 1.2621 1.2811 2.1372 1.9363 1.5038 1.4873 1.4067 1.4212 1.5389 1.6135 1.3136 2.2066 2.0310 3.9810 3.2057 1.4379 1.5249 1.4281 1.6320 1.4599 5.4234 3.7626 2.7708 2.4482 1.1856 1.1792 1.3040 1.3363 1.0537 1.0554 1.0507 1.0629 1.0863 1.0698 1.0778 1.0624 1.0999 2.5162 2.6520 6.9025 7.1571 6.6913 6.5246 1.0931 1.0332 1.0333 1.0331 1.0330 1.0668 1.0791 1.1035 1.1035 1.1040 1.1005 1.1040 1.0985 1.0949 1.0992 1.0920 1.0988 1.0891 1.0897 1.0928 1.0921 1.0931 1.0447 1.0967 0.0004 0.0009 0.0016 0.0083 0.0091 0.0131 0.0162 0.0208 0.0262 0.0456 0.0547 0.0453 0.0623 0.0688 0.0462 0.0434 0.0486 0.0425 0.0595 0.0508 0.0925 0.0887 0.1291 0.1669 0.2732 0.2111 0.2843 0.3767 0.3932 0.4527 0.4431 0.5017 0.5109 0.7917 0.8401 0.6239 0.7686 0.5398 1.0673 0.5425 0.8524 1.0562 1.4906 1.6264 1.3735 1.1091 1.1954 0.5480 0.5690 1.1968 0.7048 0.8077 1.1917 0.7299 0.7510 1.5363 1.2778 4.6773 4.3652 2.5820 2.1822 1.6068 1.3327 0.9205 0.9223 0.9230 0.9374 1.6117 1.4753 1.1579 1.1516 1.1086 1.1225 1.2478 1.3187 1.1027 1.9157 1.7904 3.6838 3.0121 1.3799 1.4812 1.4111 1.6519 1.5323 6.2102 4.3539 3.2267 2.8715 1.4384 1.4331 1.5995 1.6449 1.3331 1.3359 1.3320 1.3504 1.3809 1.3664 1.3774 1.3596 1.4088 3.3595 3.5507 10.2693 10.6539 10.1881 9.9768 1.7274 5.3069 5.3090 5.3237 5.3274 5.5583 5.6759 6.0015 6.0026 6.0338 6.0210 6.0408 6.3088 6.2899 6.3197 6.2803 6.3233 6.2765 6.3786 6.4198 6.4165 6.4371 7.2575 8.1891 0.0520 0.0344 0.0102 1.6346 0.3837 25.9727 1.4518 0.0533 0.6784 0.0923 0.0194 0.8081 4.0250 8.5780 0.0080 0.5500 1.6339 1.8440 11.1245 9.5636 19.9090 3.2264 9.1443 0.9659 0.8996 5.7870 1.4725 0.5317 16.9531 2.3309 2.2724 9.2527 4.4591 6.3091 27.0651 14.0623 4.6248 70.6286 27.8212 182.8502 54.3006 46.1745 6.6745 18.7881 5.8645 0.1988 6.7373 6.0630 64.9839 2.4999 8.9561 45.9367 3.1102 0.6385 0.2325 2.9713 5.6893 7.6709 57.9969 37.1335 38.7952 37.6984 36.5015 0.6328 0.6782 0.6484 2.0600 219.8315 1.8799 0.1353 13.4693 3.6000 11.4898 13.2860 25.2070 9.2946 91.3042 93.1464 110.8670 176.8483 23.2284 36.1218 5.7290 2.9847 1.3953 5.9738 8.9323 23.5047 21.1162 12.7405 12.9383 11.0086 4.4407 15.0630 3.3162 10.1655 11.3013 22.2408 66.1068 83.6398 30.0925 3.8776 107.9543 136.9558 43.9958 20.3426 12.7608 18.1703 32.2997 110.1031 66.3297 36.1290 43.9715 13.2284 41.6448 46.6528 56.4651 73.4910 23.7775 15.3832 24.4126 31.9720 22.9554 3.2656 24.5937 5.4763 14.8318 30.7252 4.3416 1.8338 3.2911 0.3631 8 8 8 8 7 6 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 -0.07 0.03 0.12 -0.05 0.01 0.01 0.05 -0.02 -0.06 0.01 0.00 -0.09 -0.01 -0.01 0.05 0.00 0.00 0.04 0.01 0.02 0.06 0.01 -0.01 0.01 0.00 0.01 0.03 -0.04 0.02 0.07 0.07 -0.03 -0.07 -0.03 0.01 0.04 0.03 0.00 -0.02 -0.02 0.01 0.05 -0.03 0.01 0.00 0.08 -0.04 -0.10 0.04 -0.02 -0.04 0.04 0.00 -0.06 0.01 0.00 -0.05 -0.13 0.06 0.22 -0.09 0.01 0.07 0.11 -0.06 -0.16 0.04 -0.01 -0.15 -0.01 -0.01 0.05 0.02 0.05 0.05 0.02 0.02 0.09 -0.08 0.03 0.13 0.10 -0.05 -0.12 -0.02 -0.02 0.04 0.00 0.00 0.05 -0.05 0.02 0.08 0.06 0.00 -0.03 0.13 -0.06 -0.17 0.06 -0.01 -0.09 -0.21 0.09 0.20 -0.08 0.05 0.29 -0.16 0.08 0.26 -0.14 0.01 0.07 -0.06 0.02 0.12 -0.11 0.01 0.07 0.07 -0.05 -0.24 0.11 -0.06 -0.16 0.20 -0.08 -0.15 0.09 -0.02 -0.13 0.02 -0.01 -0.17 0.04 -0.01 -0.17 0.12 0.04 0.04 -0.09 0.04 -0.09 0.14 -0.05 0.02 -0.15 -0.07 0.03 -0.03 0.04 -0.05 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