Gaussian 09 GINC-KIMIK2074 CBGUSER 000298231 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.1538999999998 0 1 AuxInfo=1/0/N:22,24,26,23,25,19,20,21,13,12,15,14,17,18,16,9,10,11,7,8,5,6,2,3,4,1/CRV:6.3,7.3,8.3,13.3,14.3,16.1,17.1,18.1,19.1,20.1/rA:46OOOOOOO1O1O1O1O1CCCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s12;s3s12;s1s13;s1s4s14;s5s7s13;s6s8s15;s2s9;s3s10;s4s11;s19;s5;s20;s6;s21;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3228.inp" -scrdir="/scratch/" chk=000298231.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 000298231 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 12 12 13 13 13 14 14 15 15 16 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 16 12 19 14 20 16 21 17 23 18 25 17 18 19 20 21 13 14 27 15 17 28 16 29 18 30 31 22 24 26 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.4446 1.4204 1.4565 1.3831 1.4411 1.4009 1.4464 1.3903 1.3724 1.4562 1.381 1.4542 1.2047 1.1984 1.2072 1.204 1.2043 1.543 1.5443 1.1169 1.542 1.5195 1.1316 1.5403 1.1313 1.5295 1.1242 1.1154 1.4875 1.4816 1.4861 1.1024 1.1021 1.1019 1.0948 1.0944 1.0967 1.11 1.1006 1.1006 1.0956 1.0951 1.0946 1.1017 1.1017 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 15 12 14 16 17 18 2 2 2 13 13 14 12 12 12 15 15 17 3 3 3 12 12 16 1 1 1 13 13 18 1 1 1 4 4 14 5 5 7 6 6 8 2 2 9 3 3 10 4 4 11 19 19 19 32 32 33 5 5 5 35 35 36 20 20 20 38 38 39 6 6 6 41 41 42 21 21 21 44 44 45 1 2 3 4 5 6 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 16 19 20 21 23 25 13 14 27 14 27 27 15 17 28 17 28 28 12 16 29 16 29 29 13 18 30 18 30 30 4 14 31 14 31 31 7 13 13 8 15 15 9 22 22 10 24 24 11 26 26 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 114.2738 119.1216 117.2124 118.7832 117.1429 116.4855 102.5293 111.6385 108.5273 111.1517 112.6832 110.0958 108.8005 112.5756 108.3515 113.0839 107.2137 106.558 108.7873 106.0367 109.8546 115.3906 107.9497 108.7533 111.0899 104.1233 108.223 113.7517 109.1394 110.3148 106.0614 111.137 103.8049 108.9246 111.5012 114.9862 122.7758 109.8725 127.3051 123.224 105.8733 130.8664 122.365 108.1221 129.4924 120.7617 107.9521 131.2859 121.3892 108.4203 130.1861 112.5239 110.4894 110.8798 107.3968 108.0261 107.3131 108.7751 110.066 102.2194 111.0517 112.1464 112.1883 109.3029 111.3865 112.668 107.8202 106.8337 108.6181 108.4542 110.263 102.6443 110.94 112.0354 112.1447 112.4483 110.8232 110.4975 108.2011 107.5728 107.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 19 19 19 12 12 20 20 20 14 14 21 21 21 16 16 23 23 17 17 17 25 25 18 18 18 2 2 2 14 14 14 27 27 27 2 2 2 13 13 13 27 27 27 12 12 12 17 17 17 28 28 28 12 12 15 15 28 28 3 3 3 12 12 12 29 29 29 1 1 13 13 30 30 2 2 2 9 9 9 3 3 3 10 10 10 4 4 4 11 11 11 1 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 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 16 16 16 12 12 12 19 19 14 14 14 20 20 16 16 16 21 21 17 17 23 23 23 18 18 25 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 26 13 18 30 4 14 31 13 14 27 9 22 12 16 29 10 24 1 14 31 11 26 7 13 35 36 37 8 15 41 42 43 15 17 28 15 17 28 15 17 28 3 16 29 3 16 29 3 16 29 1 18 30 1 18 30 1 18 30 5 7 5 7 5 7 1 4 31 1 4 31 1 4 31 6 8 6 8 6 8 32 33 34 32 33 34 38 39 40 38 39 40 44 45 46 44 45 46 63.5512 -173.6164 -56.246 63.6591 -54.5797 -178.7279 -155.4189 85.5145 -36.0052 5.561 -175.9403 -94.9062 140.4106 23.0592 -9.9185 169.8845 109.9065 -130.3974 -2.4456 4.9916 -175.699 -2.8327 179.4828 -70.0659 51.8105 171.1828 -5.9819 175.9954 -72.9751 48.6809 168.3257 -70.1062 163.7306 46.1441 49.3011 -76.8621 165.5514 173.4267 47.2636 -70.3229 -49.3436 69.6336 -168.5071 -163.1553 -44.1781 77.6812 71.2636 -169.7592 -47.9 -58.9023 -175.9955 60.3478 66.9665 -50.1267 -173.7834 -175.881 67.0259 -56.6309 15.2841 -162.2683 -108.5365 73.9112 133.9261 -43.6262 165.67 49.1747 -76.7873 45.1822 -71.3131 162.725 -76.2445 167.2602 41.2983 168.7669 -9.0457 -70.1617 112.0256 52.8543 -124.9583 -7.4733 112.5598 -128.5873 170.8834 -69.0835 49.7694 -81.3152 159.6458 37.2929 98.4596 -20.5794 -142.9324 -7.144 -128.3902 113.0682 172.0843 50.8381 -67.7034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 276 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= 19306 NPrTT= 99396 LenC2= 16744 LenP2D= 51585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.28D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00041 0.00078 0.00165 0.00352 0.00498 0.00700 0.00835 0.00910 0.00973 0.01113 0.01346 0.01435 0.01699 0.01770 0.01924 0.02071 0.02863 0.02945 0.03643 0.03882 0.03997 0.04148 0.04269 0.04347 0.04580 0.04641 0.04779 0.05097 0.05191 0.05354 0.05795 0.06467 0.06854 0.07108 0.07297 0.07411 0.07494 0.07522 0.07609 0.07837 0.08072 0.08705 0.09341 0.10206 0.10229 0.10509 0.10611 0.10686 0.11974 0.14799 0.15303 0.15522 0.15983 0.15990 0.16000 0.16003 0.16008 0.16015 0.16030 0.16034 0.16097 0.16221 0.16576 0.16606 0.16642 0.17532 0.18617 0.19434 0.19822 0.21330 0.22034 0.24379 0.24638 0.24904 0.24923 0.24985 0.25012 0.25097 0.25131 0.25252 0.25777 0.25913 0.26154 0.26494 0.26887 0.28175 0.28294 0.28753 0.30297 0.30636 0.30705 0.31326 0.31914 0.32122 0.32506 0.32709 0.33194 0.33296 0.33427 0.33452 0.33480 0.33503 0.33548 0.33646 0.33711 0.33842 0.34045 0.34075 0.34183 0.34251 0.34281 0.34296 0.34393 0.34605 0.34946 0.37119 0.37582 0.37773 0.39060 0.39476 0.43063 0.44904 0.47469 0.48639 0.49560 0.66955 0.89723 1.00925 1.02367 1.04827 1.42282 RFO step: Lambda=-9.56938019D-08. 1 2 3 0.00183704 0.00000274 0.00000000 0.00000189 0.00000083 0.00000083 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 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 A81 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 2.78611 2.73202 2.81753 2.65363 2.78448 2.67936 2.80386 2.67451 2.62469 2.80908 2.64164 2.80275 2.36272 2.34665 2.36183 2.35712 2.35536 2.92263 2.91996 2.08431 2.94670 2.89334 2.09015 2.90732 2.08986 2.89078 2.09188 2.08265 2.85588 2.84657 2.85493 2.08290 2.08829 2.07768 2.08293 2.08318 2.07511 2.08951 2.07822 2.08167 2.08370 2.08379 2.07643 2.08361 2.07757 2.08767 1.95901 2.05058 2.02174 2.04157 2.03100 2.00942 1.82540 1.93584 1.89816 1.94600 1.95487 1.90242 1.89805 2.00476 1.89273 1.94241 1.86318 1.85660 1.93003 1.88394 1.90593 2.00351 1.85476 1.88350 1.92608 1.87711 1.91299 1.97650 1.87261 1.89808 1.90512 1.93563 1.85009 1.92614 1.89617 1.94858 2.15652 1.95902 2.16753 2.17445 1.88156 2.22688 2.15705 1.91645 2.20967 2.13991 1.91888 2.22420 2.15417 1.91394 2.21507 1.93336 1.90549 1.91695 1.87487 1.92605 1.90640 1.91587 1.91854 1.82394 1.91151 1.94689 1.94545 1.88595 1.91977 1.93694 1.90325 1.88612 1.93065 1.90663 1.92597 1.83073 1.91380 1.94242 1.94273 1.92745 1.91623 1.91162 1.92628 1.87554 1.90616 1.12796 -2.99142 -0.93068 1.12177 -1.00399 -3.12200 -2.59657 1.58661 -0.50532 0.06370 -3.07527 -1.60470 2.47363 0.43027 -0.10734 3.01484 1.99840 -2.15328 -0.01155 0.07715 -3.06071 -0.01608 3.14123 -1.03243 1.07123 -3.12237 -0.13569 3.03015 -1.08217 1.02311 3.11719 -1.22466 2.86905 0.79517 0.86855 -1.32093 2.88838 3.00574 0.81627 -1.25761 -0.91072 1.22567 -2.97714 -2.93747 -0.80107 1.27931 1.17867 -2.96812 -0.88775 -1.03303 -3.13834 1.05026 1.19239 -0.91293 -3.00751 -3.07185 1.10602 -0.98856 0.05214 -3.07363 -2.11406 1.04336 2.14612 -0.97964 3.00749 0.89407 -1.21667 0.84640 -1.26702 2.90542 -1.21786 2.95191 0.84116 3.08086 -0.03554 -1.06948 2.09731 1.01051 -2.10589 -0.78852 1.27266 -2.92061 2.35579 -1.86621 0.22370 -1.38557 2.82169 0.67945 1.73543 -0.34049 -2.48273 -0.83118 -2.95918 1.23105 2.31431 0.18630 -1.90665 -0.00001 0.00003 0.00002 0.00000 0.00004 -0.00005 -0.00006 0.00002 -0.00002 0.00002 -0.00005 0.00002 -0.00002 0.00001 0.00000 0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00017 -0.00003 -0.00007 -0.00003 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00000 -0.00004 0.00001 -0.00007 0.00002 -0.00015 0.00001 0.00022 0.00004 -0.00014 -0.00006 0.00016 0.00009 -0.00004 -0.00015 -0.00002 -0.00019 0.00019 0.00001 -0.00002 0.00002 -0.00001 0.00006 0.00001 0.00011 -0.00025 -0.00014 0.00022 0.00006 -0.00015 -0.00018 -0.00003 0.00004 0.00025 0.00005 0.00012 -0.00016 0.00000 0.00003 -0.00003 0.00000 -0.00010 0.00011 0.00004 -0.00006 0.00003 0.00001 0.00001 -0.00002 0.00005 -0.00014 0.00011 -0.00017 0.00016 -0.00002 -0.00003 -0.00006 -0.00005 0.00006 0.00007 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00005 -0.00006 -0.00009 0.00005 0.00006 0.00000 0.00005 0.00003 -0.00003 0.00006 -0.00002 -0.00009 0.00007 -0.00020 0.00014 -0.00043 -0.00033 -0.00044 -0.00003 -0.00022 0.00003 0.00043 0.00047 -0.00068 -0.00066 -0.00076 -0.00005 0.00001 -0.00263 -0.00279 -0.00247 0.00037 0.00036 -0.00003 -0.00025 0.00054 0.00055 0.00049 -0.00020 -0.00052 0.00229 0.00234 0.00225 -0.00030 -0.00032 -0.00046 -0.00035 -0.00037 -0.00051 -0.00035 -0.00036 -0.00051 -0.00004 0.00005 0.00004 -0.00011 -0.00003 -0.00004 -0.00021 -0.00012 -0.00013 0.00033 0.00045 0.00042 0.00046 0.00058 0.00055 0.00033 0.00045 0.00042 0.00313 0.00291 0.00312 0.00290 0.00333 0.00311 0.00011 0.00015 -0.00005 0.00023 0.00027 0.00007 0.00022 0.00026 0.00006 -0.00132 -0.00166 -0.00140 -0.00174 -0.00159 -0.00192 -0.00051 -0.00078 -0.00082 -0.00048 -0.00074 -0.00078 0.00033 0.00029 0.00031 0.00039 0.00036 0.00038 0.00037 0.00025 0.00035 0.00036 0.00023 0.00034 2.78606 2.73230 2.81753 2.65374 2.78455 2.67940 2.80386 2.67452 2.62457 2.80917 2.64156 2.80285 2.36278 2.34668 2.36176 2.35707 2.35534 2.92257 2.91999 2.08434 2.94697 2.89326 2.09010 2.90714 2.08983 2.89071 2.09185 2.08264 2.85583 2.84657 2.85492 2.08289 2.08835 2.07765 2.08292 2.08317 2.07510 2.08950 2.07823 2.08168 2.08369 2.08378 2.07642 2.08360 2.07758 2.08769 1.95897 2.05057 2.02173 2.04152 2.03101 2.00935 1.82542 1.93570 1.89817 1.94622 1.95491 1.90228 1.89799 2.00492 1.89282 1.94237 1.86303 1.85658 1.92983 1.88413 1.90594 2.00350 1.85478 1.88348 1.92615 1.87712 1.91310 1.97625 1.87246 1.89830 1.90518 1.93548 1.84992 1.92611 1.89621 1.94883 2.15656 1.95914 2.16737 2.17445 1.88160 2.22685 2.15705 1.91635 2.20978 2.13995 1.91882 2.22423 2.15419 1.91395 2.21504 1.93341 1.90535 1.91705 1.87470 1.92621 1.90639 1.91584 1.91848 1.82390 1.91157 1.94697 1.94545 1.88598 1.91980 1.93695 1.90325 1.88609 1.93062 1.90668 1.92590 1.83064 1.91384 1.94248 1.94273 1.92750 1.91626 1.91159 1.92634 1.87552 1.90608 1.12804 -2.99162 -0.93054 1.12135 -1.00433 -3.12244 -2.59660 1.58639 -0.50529 0.06414 -3.07480 -1.60538 2.47297 0.42951 -0.10739 3.01485 1.99578 -2.15608 -0.01402 0.07752 -3.06035 -0.01610 3.14098 -1.03189 1.07178 -3.12188 -0.13589 3.02963 -1.07988 1.02544 3.11944 -1.22496 2.86873 0.79471 0.86819 -1.32129 2.88787 3.00539 0.81590 -1.25812 -0.91076 1.22572 -2.97710 -2.93758 -0.80110 1.27927 1.17846 -2.96824 -0.88788 -1.03270 -3.13789 1.05069 1.19285 -0.91235 -3.00695 -3.07152 1.10647 -0.98813 0.05527 -3.07072 -2.11094 1.04626 2.14945 -0.97653 3.00760 0.89422 -1.21672 0.84663 -1.26675 2.90549 -1.21764 2.95217 0.84122 3.07954 -0.03720 -1.07088 2.09557 1.00892 -2.10781 -0.78903 1.27188 -2.92143 2.35532 -1.86696 0.22292 -1.38525 2.82199 0.67976 1.73582 -0.34013 -2.48236 -0.83080 -2.95893 1.23140 2.31467 0.18654 -1.90631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.007891 0.001837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.505349e-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 R46 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 12 12 13 13 13 14 14 15 15 16 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 16 12 19 14 20 16 21 17 23 18 25 17 18 19 20 21 13 14 27 15 17 28 16 29 18 30 31 22 24 26 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.4743 1.4457 1.491 1.4042 1.4735 1.4179 1.4837 1.4153 1.3889 1.4865 1.3979 1.4831 1.2503 1.2418 1.2498 1.2473 1.2464 1.5466 1.5452 1.103 1.5593 1.5311 1.1061 1.5385 1.1059 1.5297 1.107 1.1021 1.5113 1.5063 1.5108 1.1022 1.1051 1.0995 1.1022 1.1024 1.0981 1.1057 1.0997 1.1016 1.1026 1.1027 1.0988 1.1026 1.0994 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 15 12 14 16 17 18 2 2 2 13 13 14 12 12 12 15 15 17 3 3 3 12 12 16 1 1 1 13 13 18 1 1 1 4 4 14 5 5 7 6 6 8 2 2 9 3 3 10 4 4 11 19 19 19 32 32 33 5 5 5 35 35 36 20 20 20 38 38 39 6 6 6 41 41 42 21 21 21 44 44 45 1 2 3 4 5 6 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 16 19 20 21 23 25 13 14 27 14 27 27 15 17 28 17 28 28 12 16 29 16 29 29 13 18 30 18 30 30 4 14 31 14 31 31 7 13 13 8 15 15 9 22 22 10 24 24 11 26 26 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 112.2429 117.4896 115.837 116.9731 116.3679 115.1313 104.5874 110.9157 108.7563 111.4978 112.006 109.0005 108.7501 114.8643 108.4454 111.2918 106.7525 106.3752 110.5823 107.9418 109.2017 114.7929 106.2701 107.9163 110.3564 107.5507 109.6061 113.2454 107.2924 108.752 109.1551 110.9037 106.0024 110.3594 108.6423 111.6456 123.5593 112.2435 124.1906 124.5868 107.8056 127.5909 123.59 109.8048 126.605 122.6079 109.944 127.4374 123.425 109.6607 126.9139 110.7735 109.1767 109.8331 107.422 110.3544 109.2289 109.7715 109.9241 104.5042 109.5217 111.5488 111.4658 108.0572 109.9947 110.9785 109.0482 108.0665 110.6182 109.242 110.3497 104.8932 109.6525 111.2926 111.3105 110.435 109.7918 109.5278 110.3678 107.4605 109.2151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 15 19 19 19 12 12 20 20 20 14 14 21 21 21 16 16 23 23 17 17 17 25 25 18 18 18 2 2 2 14 14 14 27 27 27 2 2 2 13 13 13 27 27 27 12 12 12 17 17 17 28 28 28 12 12 15 15 28 28 3 3 3 12 12 12 29 29 29 1 1 13 13 30 30 2 2 2 9 9 9 3 3 3 10 10 10 4 4 4 11 11 1 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 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 15 15 15 16 16 16 12 12 12 19 19 14 14 14 20 20 16 16 16 21 21 17 17 23 23 23 18 18 25 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 13 18 30 4 14 31 13 14 27 9 22 12 16 29 10 24 1 14 31 11 26 7 13 35 36 37 8 15 41 42 43 15 17 28 15 17 28 15 17 28 3 16 29 3 16 29 3 16 29 1 18 30 1 18 30 1 18 30 5 7 5 7 5 7 1 4 31 1 4 31 1 4 31 6 8 6 8 6 8 32 33 34 32 33 34 38 39 40 38 39 40 44 45 46 44 45 64.6274 -171.3957 -53.3241 64.273 -57.5244 -178.8772 -148.7727 90.9062 -28.9529 3.6498 -176.2002 -91.9425 141.7284 24.6526 -6.1501 172.7378 114.5002 -123.374 -0.6619 4.4206 -175.3658 -0.9211 179.9792 -59.1536 61.3769 -178.8987 -7.7744 173.6148 -62.0037 58.6197 178.6018 -70.1678 164.3845 45.5601 49.7641 -75.6836 165.492 172.2163 46.7687 -72.0557 -52.1807 70.2258 -170.5775 -168.3044 -45.8979 73.2988 67.5326 -170.0609 -50.8642 -59.1882 -179.8137 60.1757 68.3187 -52.3068 -172.3174 -176.004 63.3705 -56.6401 2.9872 -176.1058 -121.1268 59.7802 122.9637 -56.1293 172.3165 51.2266 -69.7102 48.4951 -72.5948 166.4684 -69.7783 169.1318 48.195 176.5203 -2.0364 -61.2764 120.1669 57.8979 -120.6587 -45.1788 72.9181 -167.3387 134.9769 -106.9262 12.817 -79.3874 161.671 38.9297 99.4328 -19.5087 -142.2501 -47.6229 -169.5485 70.5338 132.6001 10.6745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.1538999999998 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0 0 0 0 0 0 356.1538999999998 AuxInfo=1/0/N:22,24,26,23,25,19,20,21,13,12,15,14,17,18,16,9,10,11,7,8,5,6,2,3,4,1/CRV:6.3,7.3,8.3,13.3,14.3,16.1,17.1,18.1,19.1,20.1/rA:46OOOOOOO1O1O1O1O1CCCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s12;s3s12;s1s13;s1s4s14;s5s7s13;s6s8s15;s2s9;s3s10;s4s11;s19;s5;s20;s6;s21;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.611531 0.000000 3.719260 2.867556 0.000000 2.387326 3.003523 2.784035 0.000000 3.634770 4.152802 4.235570 5.147779 0.000000 3.640185 4.460887 6.409859 5.011922 4.826352 0.000000 3.686751 4.839122 5.842269 5.703030 2.326438 3.182811 0.000000 2.764520 5.421697 6.381162 4.776889 4.767545 2.338151 3.272399 0.000000 5.520102 2.340064 3.032566 4.684249 4.903377 6.608850 6.284882 7.564022 0.000000 5.010315 4.427520 2.339287 4.931950 3.768578 7.569923 5.973652 7.424277 3.782175 0.000000 3.763880 5.202860 3.777281 2.345202 6.596955 6.976843 7.370684 6.095407 6.406285 5.603402 0.000000 2.929692 1.490974 2.481846 3.168542 2.710615 4.330531 3.775158 4.871433 2.799110 3.473887 5.135412 0.000000 2.490912 2.403430 3.844188 3.659142 2.425562 2.934222 2.461499 3.586557 4.160249 4.687260 5.693281 1.546590 0.000000 2.458507 2.501095 1.473486 2.481285 3.041294 5.141726 4.424703 5.009946 3.495128 2.748966 3.911505 1.545177 2.555590 0.000000 1.474346 2.947738 4.174878 2.893029 3.546149 2.366858 3.083411 2.489930 5.110385 5.494858 4.846123 2.524648 1.559327 2.887586 0.000000 1.445725 3.160183 2.436135 1.483741 3.914795 4.778354 4.677025 4.200534 4.715004 4.056840 2.790616 2.597738 2.970789 1.538485 2.424357 0.000000 3.065287 3.802163 4.634554 4.810320 1.388926 3.456978 1.250299 3.633726 5.127965 4.795465 6.526511 2.593742 1.531090 3.256988 2.551393 3.753050 0.000000 2.423632 4.320837 5.677062 4.183026 4.244560 1.397898 2.869515 1.241793 6.500474 6.831117 5.904682 3.913307 2.579622 4.332743 1.529736 3.733926 2.991964 0.000000 4.907177 1.404239 3.071083 3.909174 5.005124 5.757911 5.995085 6.824928 1.249825 4.449242 5.869167 2.475425 3.657163 3.306384 4.349593 4.206460 4.906113 5.715167 0.000000 4.836877 3.869020 1.417859 4.184391 4.416420 7.481934 6.407824 7.437759 3.205131 1.247336 4.844166 3.284409 4.693529 2.449995 5.310213 3.644801 5.177556 6.767209 3.747357 0.000000 3.412483 4.290056 3.493666 1.415289 6.355923 6.203025 6.970839 5.689582 5.689944 5.633024 1.246404 4.504025 5.049885 3.571213 4.172399 2.471733 6.112257 5.298594 4.976568 4.772756 0.000000 5.766337 2.386182 4.177437 4.372831 6.402358 6.245288 7.109537 7.506130 2.469529 5.825990 6.286507 3.782523 4.727770 4.525488 5.114785 5.092879 6.121329 6.367227 1.511266 4.967312 5.235024 0.000000 4.755214 5.632229 5.479852 6.482744 1.486503 5.784720 2.755658 5.470445 6.196048 4.529992 7.697244 4.190464 3.803570 4.364988 4.795557 5.143527 2.443923 5.197518 6.424308 5.428927 7.607742 7.847254 0.000000 6.088975 4.661893 2.395079 4.949986 5.876226 8.680982 7.843733 8.751322 3.483152 2.471691 5.340069 4.470291 5.970591 3.756874 6.528554 4.773600 6.600645 8.033214 4.138459 1.506338 5.269766 5.060572 6.878064 0.000000 4.853077 5.918661 7.848957 6.394080 5.818549 1.483150 3.769665 2.755995 8.010422 8.885287 8.223531 5.737508 4.267135 6.532708 3.746883 6.116587 4.436472 2.432052 7.183576 8.884558 7.506415 7.623457 6.519622 10.124501 0.000000 4.551624 4.755873 4.518959 2.392534 7.536516 6.679333 7.976107 6.481831 6.139003 6.800810 2.469386 5.376542 5.906397 4.741723 4.978256 3.776909 7.154671 6.002516 5.263870 5.806962 1.510763 5.078549 8.869661 6.049544 7.946136 0.000000 3.896532 2.120638 2.785383 4.169170 2.514703 5.064553 3.995112 5.710461 2.408319 3.061128 5.989387 1.102971 2.210624 2.171144 3.503594 3.522399 2.794370 4.766291 2.566086 3.108702 5.437905 4.035706 3.877267 4.269297 6.390812 6.315950 0.000000 3.416155 2.495020 4.608656 4.340368 3.142303 2.605368 2.729849 3.968263 4.225709 5.474506 6.534556 2.167439 1.106058 3.486251 2.156182 3.923883 2.126611 2.814701 3.628251 5.437406 5.750699 4.519636 4.416656 6.601348 3.883543 6.395693 2.611673 0.000000 2.771751 3.418047 2.113311 3.413632 2.402077 5.522419 4.142252 5.137808 4.112540 2.301503 4.468302 2.137314 2.860901 1.105908 3.369021 2.153318 3.005021 4.623927 4.163539 2.514823 4.378495 5.497656 3.518286 3.994832 6.804253 5.678002 2.391521 3.877603 0.000000 2.119993 2.544428 4.179020 2.487610 4.421089 2.595686 4.059186 3.178825 4.866549 5.859420 4.662266 2.722666 2.164041 3.170723 1.106975 2.633973 3.480748 2.157367 3.900437 5.449793 3.755580 4.378405 5.764927 6.482400 4.033323 4.266596 3.770676 2.424740 3.932109 0.000000 2.045292 4.194185 2.788072 2.112231 4.410542 5.647292 5.306729 4.674472 5.499649 4.136353 2.274113 3.540431 3.928368 2.198272 3.346718 1.102093 4.446181 4.465372 5.119897 3.786238 2.487494 6.007205 5.439215 4.862795 6.894833 3.974422 4.333520 4.942588 2.437572 3.641214 0.000000 5.793450 2.557896 4.901272 4.622877 6.561315 5.650010 6.905351 7.156290 3.246454 6.573342 6.711187 4.018285 4.620447 4.963577 4.913834 5.374185 6.058846 5.976765 2.163430 5.805016 5.572154 1.102226 8.006412 6.060777 6.943911 5.318454 4.372219 4.202319 5.938851 4.090384 6.373333 0.000000 5.643209 2.747273 4.015320 3.867407 6.817995 6.520463 7.544419 7.540573 3.093179 5.955127 5.559415 4.115105 5.093957 4.518776 5.194950 4.834898 6.538310 6.486326 2.145293 4.945116 4.489405 1.105074 8.286875 4.919307 7.925516 4.152917 4.552068 5.052967 5.568490 4.367489 5.650660 1.779177 0.000000 6.798323 3.324385 4.829306 5.376374 7.114492 7.222991 7.951318 8.560888 2.639554 6.238488 7.155727 4.605387 5.632206 5.352360 6.156048 6.060297 6.945093 7.405606 2.149473 5.383108 6.153795 1.099463 8.510062 5.234521 8.568993 5.940700 4.648045 5.371453 6.257209 5.459049 6.929325 1.807415 1.797304 0.000000 4.598824 6.170672 5.915436 6.578391 2.129111 5.745658 2.732268 5.023750 6.999659 5.134573 7.606465 4.727500 4.145106 4.700699 4.817079 5.175154 2.726264 5.002082 7.107590 5.987378 7.617165 8.483280 1.102237 7.473822 6.349926 8.931409 4.633128 4.845811 3.827871 5.873532 5.335481 8.600390 8.829563 9.230454 0.000000 5.492280 6.040628 6.281900 7.240892 2.131139 5.860890 2.752836 5.840897 6.551398 5.339444 8.634537 4.700118 4.157482 5.164388 5.276261 5.984406 2.744564 5.511713 6.788878 6.228536 8.447069 8.176117 1.102372 7.632954 6.441931 9.632188 4.284615 4.518859 4.431330 6.216947 6.392454 8.242819 8.732131 8.788445 1.800616 0.000000 5.312503 5.976245 5.380614 6.797610 2.057463 6.742572 3.815489 6.386753 6.176472 3.994665 7.824827 4.517483 4.481205 4.497197 5.514257 5.438064 3.313749 6.100782 6.592184 5.055362 7.836145 8.074678 1.098100 6.437202 7.561912 9.146297 4.045945 5.150500 3.530185 6.423546 5.612782 8.370577 8.495194 8.654253 1.819305 1.818520 0.000000 6.465422 4.385109 2.794101 5.234060 6.099187 8.663038 7.984484 9.024251 2.774447 3.037344 5.968037 4.443122 5.988459 4.095865 6.668434 5.215113 6.735419 8.182755 3.563438 2.127022 5.684889 4.381579 7.179114 1.105719 10.116451 6.272834 4.136903 6.449488 4.474843 6.515317 5.506523 5.425843 4.369686 4.378364 7.881061 7.812580 6.796310 0.000000 6.911311 5.662623 3.325289 5.936243 6.362377 9.585503 8.476861 9.564013 4.320769 2.663134 6.111403 5.327628 6.793838 4.576348 7.424639 5.624393 7.250081 8.900241 5.120919 2.147413 6.192750 6.076119 7.182080 1.099747 11.003649 7.029452 4.995859 7.453688 4.597341 7.468230 5.587323 7.086780 5.978738 6.160343 7.790248 7.942297 6.587421 1.796046 0.000000 6.089064 4.886021 2.527177 4.618255 6.495164 8.854113 8.315988 8.818979 4.040862 3.274124 4.677712 4.867825 6.326956 3.985138 6.637487 4.679738 7.089238 8.146888 4.432025 2.161173 4.663114 5.120018 7.563873 1.101574 10.314454 5.337235 4.895795 6.988384 4.377791 6.481697 4.665541 6.124478 4.741014 5.352894 8.055053 8.377217 7.194135 1.786491 1.810002 0.000000 5.033838 6.347970 8.072045 6.868026 5.483767 2.119783 3.239499 2.800883 8.316464 8.839079 8.613446 5.920207 4.380971 6.677095 4.063653 6.358688 4.160043 2.720877 7.619815 8.991041 8.009725 8.234576 5.953667 10.316762 1.102648 8.614488 6.463190 4.098044 6.770347 4.599118 7.062374 7.633544 8.588272 9.161444 5.703737 5.792904 7.034034 10.361280 11.123550 10.585291 0.000000 5.054278 6.519312 8.308364 6.542362 6.563641 2.133805 4.560344 2.678322 8.723453 9.490146 8.181480 6.392001 4.971745 7.010662 4.139365 6.363433 5.202997 2.713103 7.824063 9.426762 7.503111 8.171805 7.260126 10.648039 1.102692 7.870570 7.153429 4.721536 7.316594 4.344553 7.050047 7.486129 8.345986 9.162491 6.970595 7.278911 8.291788 10.699361 11.549188 10.739497 1.802665 0.000000 5.678983 6.155816 8.373191 6.994711 6.398268 2.060295 4.400056 3.817742 8.153371 9.428709 8.964240 6.150595 4.747101 7.128357 4.422815 6.837819 5.021749 3.313951 7.305917 9.394573 8.146484 7.617765 7.131176 10.570777 1.098801 8.454212 6.725274 4.123682 7.467427 4.538678 7.700198 6.828378 8.010862 8.490717 7.085213 6.933549 8.165484 10.452876 11.471740 10.791301 1.817452 1.817681 0.000000 4.885247 4.230666 4.286162 2.571670 7.502732 6.714256 8.034097 6.873278 5.419774 6.617162 3.232190 5.093940 5.779902 4.673182 5.070031 4.022723 7.139939 6.210899 4.514140 5.542505 2.159009 4.135082 8.906759 5.645114 8.046396 1.102601 5.952031 6.144104 5.703398 4.242520 4.420588 4.427215 3.143343 4.933101 9.099682 9.605222 9.159826 5.688738 6.675658 4.974331 8.751423 8.085922 8.437011 0.000000 5.446793 5.759562 5.181425 3.335252 8.439715 7.733081 8.970511 7.391662 6.941714 7.388790 2.638676 6.343121 6.940229 5.569387 6.009156 4.602682 8.138176 7.005083 6.150979 6.354107 2.148464 5.912327 9.731518 6.422342 8.967684 1.099405 7.239867 7.470946 6.442089 5.345164 4.591090 6.229498 4.910286 6.678281 9.762497 10.545029 9.942838 6.715149 7.326382 5.571199 9.629119 8.833540 9.498085 1.807823 0.000000 4.531325 5.014061 5.250738 2.736284 7.762095 6.198601 7.874464 6.023808 6.693579 7.526024 3.109814 5.672479 5.930647 5.209779 4.806958 4.095137 7.192355 5.597836 5.691527 6.610221 2.149104 5.422396 9.088575 6.987768 7.355174 1.104746 6.690169 6.326905 6.142275 4.023483 4.386590 5.439908 4.572477 6.351827 9.083274 9.793408 9.486145 7.168349 7.992591 6.348301 8.097665 7.168589 7.846224 1.779654 1.796836 0.000000 0.2423882 0.1622399 0.1367328 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= 285 286 287 287 287 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 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 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 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 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= 19306 NPrTT= 99396 LenC2= 16621 LenP2D= 50932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.42D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 285 286 286 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1408.76535385175 -1408.46795276596 0.297401085782 -1409.11566377341 -0.647711007448 -1409.20917400641 -0.093510233001 -1409.36104319109 -0.151869184678 -1409.36879580873 -0.007752617639 -1409.36959131226 -0.000795503525 -1409.36980338758 -0.000212075325 -1409.36981611738 -0.000012729801 -1409.36985271018 -0.000036592798 -1409.36985300945 -0.000000299266 -1409.36985255101 0.000000458439 -1409.36985563675 -0.000003085746 -1409.36985569524 -0.000000058491 -1409.36985569849 -0.000000003245 -1409.36985569888 -0.000000000387 -1409.36985569899 -0.000000000114 -1409.36985569904 -0.000000000051 -1409.36985570 18 1.404856101229e+03 -8.740275499208e+03 3.209115701000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. -3.52216469e-01 2.96986174e-01 1.97207488e+00 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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011371141 -0.005205732 -0.020354740 0.012034421 0.013435949 0.001489087 -0.005070715 0.016110675 0.008083559 -0.003046452 -0.003662496 0.018560085 -0.013295447 0.003750706 -0.001731820 -0.010539672 -0.001610130 0.014608021 0.066053783 -0.025294340 0.001984485 0.031792117 0.008312507 -0.061744251 -0.051755435 -0.041416285 -0.009865879 0.001484830 -0.058238710 -0.038158770 -0.013574571 0.021386276 -0.064237701 0.005227780 -0.009962749 -0.004470576 0.004980220 -0.010712493 0.019321388 0.000249656 -0.007646847 -0.019195851 0.003372613 0.012046482 0.001949931 0.003222120 -0.006929618 -0.007309889 -0.048351221 0.026646156 0.006269802 -0.033993290 -0.005888260 0.055865205 0.040453365 0.030231718 0.011013906 -0.001255857 0.045643744 0.028183920 0.007714732 -0.014617683 0.046705768 -0.001365745 0.011894357 0.017545768 -0.007110664 -0.002793418 -0.004446982 -0.023229517 0.000554428 0.005903626 0.002549946 -0.000816745 0.006198929 -0.002380457 0.015551009 0.014470409 0.003779056 0.006763759 -0.004395023 -0.004457585 0.004083378 -0.013789632 0.001637938 0.010877784 0.013800340 0.005730177 -0.010297349 -0.003797635 -0.006409377 -0.003294995 0.009236166 -0.000652929 -0.002607321 -0.002919824 -0.002906541 -0.000055670 -0.001018871 -0.002647103 -0.001327908 0.000129963 0.003412704 -0.001827352 -0.004944346 0.002725782 -0.005090863 -0.000220829 0.001237338 -0.004700489 -0.004813462 0.002436109 -0.000339248 -0.002945681 0.000379931 -0.001759457 -0.001060543 0.003578228 0.000499298 -0.001081175 0.005132707 -0.003333667 -0.001338302 0.004679598 0.002299068 -0.002075159 0.006890174 -0.000985700 0.002057653 0.000329651 -0.002293247 -0.002955818 -0.000905735 0.001329890 -0.002363588 0.000492195 0.001291589 -0.002141665 0.066053783 0.018210079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1409.40235770693 -1409.40238196710 -0.000024260165 -1409.40242915899 -0.000047191891 -1409.40242572842 0.000003430571 -1409.40243102587 -0.000005297457 -1409.40243157368 -0.000000547804 -1409.40243161151 -0.000000037828 -1409.40243161286 -0.000000001350 -1409.40243161321 -0.000000000354 -1409.40243161327 -0.000000000058 -1409.40243161 10 1.403287443384e+03 -8.642532273718e+03 3.161263667063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 V V V V V V V V V V -18.827081 -18.819106 -18.815163 -18.812808 -18.811367 -18.799171 -18.778211 -18.774448 -18.772396 -18.770298 -18.766459 -10.048255 -10.045698 -10.042564 -10.039230 -10.035720 -10.022007 -9.988742 -9.988348 -9.980928 -9.960642 -9.955425 -9.951249 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0.149657 0.155171 0.157700 0.158514 0.163294 0.166180 0.168118 0.169616 0.170544 0.173973 0.174918 0.179996 0.188114 0.189445 0.193676 0.198295 0.207099 0.216904 0.220862 0.225903 0.229144 0.234850 0.241572 0.242283 0.243934 0.248353 0.252595 0.258095 0.262144 0.266240 0.269977 0.274598 0.280091 0.288891 0.291951 0.294791 0.309301 0.313642 0.317718 0.328053 0.338590 0.348268 0.349100 0.364652 0.366373 0.371412 0.379630 0.382529 0.398128 0.402110 0.417494 0.430229 0.432888 0.441631 0.446522 0.464963 0.469269 0.477115 0.482633 0.487563 0.499304 0.502332 0.511892 0.516697 0.529242 0.545514 0.553448 0.559586 0.580088 0.603269 0.621739 0.625277 0.634088 0.641273 0.656960 0.664739 0.678893 0.686011 0.697259 0.708128 0.717356 0.726779 0.744942 0.756230 0.773478 0.779032 0.788771 0.796221 0.819368 0.821516 0.832117 0.837463 0.850539 0.853765 0.861893 0.865728 0.879164 0.889260 0.900354 0.915962 0.919844 0.923484 0.939353 0.959028 0.973320 0.979333 0.996246 1.007946 1.015170 1.029370 1.035681 1.039735 1.047118 1.054949 1.062405 1.071135 1.071613 1.078209 1.084925 1.090275 1.094839 1.103422 1.106357 1.114986 1.124396 1.133074 1.189014 1.207818 1.226616 1.228897 1.261736 1.277875 1.284404 1.346048 1.358780 1.361572 1.432327 1.493667 1.615085 1.636902 1.642790 1.677750 1.694360 1.707817 1.741628 1.757799 1.785698 1.799095 1.900072 22.340494 22.358317 22.363944 22.376061 22.459637 22.492848 22.498866 22.508601 22.573088 22.592207 22.605575 22.609899 22.613931 22.636409 22.665864 41.478897 41.492314 41.503442 41.507535 41.512314 41.515452 41.521529 41.537530 41.544121 41.559541 41.579449 29.115726 29.115166 29.115422 29.115329 29.115968 29.116009 29.116590 29.116853 29.117070 29.116872 29.116594 15.956245 15.958262 15.958409 15.958021 15.955604 15.958951 15.957600 15.956740 15.956565 15.958349 15.954793 15.958458 15.954712 15.954768 15.954601 2.403919 2.454769 2.471018 2.499094 2.517677 2.536716 2.820208 2.783215 2.817805 2.831905 2.861518 1.660034 1.704075 1.577317 1.552261 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S 1.13242 0.85925 0.94896 0.92883 1.00887 1.30588 1.09329 0.19667 0.44045 0.29239 1.13240 0.85926 0.94775 0.91504 1.13897 1.21603 1.06236 0.30035 0.41177 0.27939 1.13242 0.85924 0.94898 0.92159 0.96991 1.18734 1.25524 0.18043 0.36940 0.44700 1.13242 0.85926 0.95073 0.90051 1.23035 1.00284 1.18119 0.44096 0.18386 0.37687 1.13240 0.85928 0.95221 0.89002 1.17618 1.11436 1.12630 0.36867 0.32052 0.32992 1.13240 0.85929 0.95026 0.89491 1.03930 1.24639 1.13050 0.24389 0.45197 0.32861 1.13254 0.85912 0.97649 0.86437 1.06905 1.15882 1.14644 0.23275 0.39184 0.39812 1.13256 0.85910 0.98170 0.85264 1.23287 1.01909 1.11835 0.34676 0.35758 0.28666 1.13252 0.85916 0.97408 0.86586 1.11345 1.05578 1.21000 0.33419 0.30185 0.40512 1.13254 0.85915 0.97718 0.85738 1.29621 1.05730 1.02325 0.42173 0.27147 0.33606 1.13255 0.85915 0.97872 0.85490 1.03234 1.27633 1.06599 0.37202 0.43713 0.22436 1.17443 0.81387 0.74145 0.62441 0.90394 0.90392 0.74134 0.08371 0.16081 -0.02509 1.17426 0.81394 0.72285 0.64625 0.87093 0.85102 0.92958 0.04986 0.02082 0.17925 1.17435 0.81397 0.73970 0.58963 0.70816 0.92691 0.94316 -0.02195 0.06435 0.12121 1.17438 0.81387 0.73780 0.63020 0.87448 0.89441 0.79994 0.04543 0.10237 0.08113 1.17453 0.81386 0.75593 0.61769 0.75521 0.80938 0.92544 0.05692 0.03471 0.18191 1.17463 0.81387 0.80462 0.26616 0.82913 0.81964 0.78820 0.04834 0.11056 0.10418 1.17461 0.81381 0.80117 0.26802 0.90549 0.73579 0.79895 0.07891 0.16449 0.07054 1.17470 0.81402 0.81619 0.21935 0.77026 0.82065 0.82755 0.08924 0.08180 0.05852 1.17472 0.81397 0.81741 0.22066 0.87573 0.79396 0.74215 0.03579 0.07802 0.12303 1.17472 0.81402 0.81728 0.21791 0.71971 0.81403 0.88043 0.13734 0.05012 0.04502 1.17416 0.81431 0.72701 0.71862 0.95310 0.90554 0.88867 0.21917 0.18816 0.17035 1.17437 0.81431 0.75289 0.67868 0.97999 0.80635 0.84184 0.19273 0.12069 0.13914 1.17415 0.81433 0.72692 0.72329 0.86596 0.94433 0.94176 0.15371 0.20721 0.22040 1.17437 0.81431 0.75210 0.67492 0.67168 0.97352 0.98309 0.05742 0.19508 0.20106 1.17417 0.81432 0.72749 0.71486 0.94174 0.90373 0.90163 0.21738 0.17965 0.18004 0.50650 0.17509 0.50163 0.19465 0.50086 0.17136 0.50446 0.19421 0.50729 0.20082 0.50377 0.24643 0.50192 0.24831 0.50510 0.24822 0.50890 0.23944 0.50963 0.24706 0.51129 0.24013 0.49867 0.22624 0.50508 0.24942 0.50429 0.24826 0.50847 0.23428 0.50961 0.24713 0.51336 0.25699 0.50403 0.25276 0.50503 0.24602 0.50183 0.24383 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 O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.207001 -0.263326 -0.271564 -0.258991 -0.269859 -0.277528 -0.229546 -0.187294 -0.252020 -0.232264 -0.233490 -0.122788 -0.258772 -0.059481 -0.153997 -0.125578 0.240677 0.188219 0.327717 0.324560 0.329417 -0.759091 -0.501007 -0.772062 -0.497545 -0.755025 0.318405 0.303720 0.327782 0.301324 0.291898 0.249807 0.249769 0.246684 0.251660 0.243303 0.248584 0.275091 0.245498 0.247451 0.257251 0.243260 0.229656 0.243210 0.248943 0.254345 0.00000 -2.45338365e-01 3.94276165e-02 1.96747588e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6236 0.1002 5.0008 5.0406 -147.8414 -142.4438 -147.9103 -10.2930 6.4499 17.3472 -1.7762 3.6214 -1.8451 -10.2930 6.4499 17.3472 21.2655 14.1773 14.9352 28.2907 33.0068 57.9653 7.5566 -18.9718 6.7564 -11.4050 -5028.2786 -3144.9370 -1878.1465 225.4756 383.4244 245.2357 123.5376 -3.2564 -22.3950 -1664.1066 -1332.4621 -951.2719 -21.4916 -50.3231 45.0741 0 -1409.4024316 9.65E-9 2.279E-5 -1.3205915,2.6924138,-1.3718223,-7.6525783,4.795375,12.897186 C01 [X(C15H20O11)] -0.2453384 0.0394276 1.9674759 @ 0.000036843 -0.000012274 -0.000005765 0.000009786 -0.000000710 0.000022512 -0.000067570 -0.000041652 0.000003761 -0.000015181 -0.000077395 -0.000037603 0.000013899 0.000014806 0.000027174 -0.000035029 0.000031986 -0.000041742 -0.000011021 0.000007106 0.000006869 -0.000001981 0.000006939 -0.000011910 0.000007040 -0.000005565 0.000001218 -0.000001735 -0.000057251 -0.000030020 -0.000025219 0.000002061 -0.000001983 -0.000018124 0.000010214 -0.000019697 0.000009096 0.000047354 0.000004442 0.000062455 -0.000020017 0.000000070 -0.000045556 -0.000017115 -0.000013375 -0.000037356 0.000065623 0.000044815 0.000004915 -0.000026273 -0.000029130 0.000042064 -0.000011615 0.000055033 -0.000012844 0.000005735 -0.000000220 0.000042238 0.000090143 0.000044937 0.000044703 0.000015110 0.000008533 0.000000421 -0.000017939 0.000012783 0.000015005 -0.000009319 -0.000015068 -0.000004344 -0.000022231 -0.000002533 0.000031927 -0.000001445 -0.000004161 0.000010762 -0.000000759 -0.000007246 0.000008614 -0.000002377 0.000006320 0.000000046 -0.000000489 0.000001810 -0.000003630 -0.000004911 -0.000001767 0.000004759 0.000007992 0.000001387 -0.000000771 -0.000010216 -0.000006219 -0.000000028 0.000009194 -0.000005105 -0.000001902 0.000005812 -0.000006430 0.000001301 0.000002346 -0.000004335 0.000002471 0.000000466 0.000004851 0.000002265 0.000000967 0.000007225 0.000006165 -0.000003122 0.000002609 0.000003196 0.000000222 0.000003065 0.000002946 -0.000010699 0.000001197 -0.000005550 -0.000006403 -0.000001516 -0.000003666 0.000011207 0.000000646 -0.000005163 0.000012093 0.000003039 -0.000000653 0.000010794 -0.000000598 -0.000039594 0.000006582 -0.000010147 -0.000016687 0.000000199 0.000005590 -0.000009316 -0.000005175 -0.000013315 356.1538999999998 AuxInfo=1/0/N:22,24,26,23,25,19,20,21,13,12,15,14,17,18,16,9,10,11,7,8,5,6,2,3,4,1/CRV:6.3,7.3,8.3,13.3,14.3,16.1,17.1,18.1,19.1,20.1/rA:46OOOOOOO1O1O1O1O1CCCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s12;s3s12;s1s13;s1s4s14;s5s7s13;s6s8s15;s2s9;s3s10;s4s11;s19;s5;s20;s6;s21;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000298231 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H20O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.1538999999998 0 1 AuxInfo=1/0/N:22,24,26,23,25,19,20,21,13,12,15,14,17,18,16,9,10,11,7,8,5,6,2,3,4,1/CRV:6.3,7.3,8.3,13.3,14.3,16.1,17.1,18.1,19.1,20.1/rA:46OOOOOOO1O1O1O1O1CCCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s12;s3s12;s1s13;s1s4s14;s5s7s13;s6s8s15;s2s9;s3s10;s4s11;s19;s5;s20;s6;s21;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26265.inp" -scrdir="/scratch/" chk=000298231-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298231 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000056 0.115168 0.025503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.080072e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2668.5788021972 300 704 300 99 99 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 0 356.1538999999998 AuxInfo=1/0/N:22,24,26,23,25,19,20,21,13,12,15,14,17,18,16,9,10,11,7,8,5,6,2,3,4,1/CRV:6.3,7.3,8.3,13.3,14.3,16.1,17.1,18.1,19.1,20.1/rA:46OOOOOOO1O1O1O1O1CCCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s12;s3s12;s1s13;s1s4s14;s5s7s13;s6s8s15;s2s9;s3s10;s4s11;s19;s5;s20;s6;s21;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.611532 0.000000 3.719260 2.867557 0.000000 2.387327 3.003524 2.784035 0.000000 3.634770 4.152802 4.235570 5.147779 0.000000 3.640184 4.460886 6.409859 5.011922 4.826352 0.000000 3.686750 4.839121 5.842269 5.703029 2.326437 3.182811 0.000000 2.764519 5.421697 6.381162 4.776888 4.767545 2.338150 3.272399 0.000000 5.520102 2.340064 3.032567 4.684250 4.903378 6.608850 6.284881 7.564021 0.000000 5.010315 4.427520 2.339288 4.931950 3.768578 7.569923 5.973651 7.424276 3.782174 0.000000 3.763881 5.202860 3.777281 2.345202 6.596956 6.976843 7.370684 6.095407 6.406285 5.603402 0.000000 2.929692 1.490974 2.481846 3.168543 2.710615 4.330531 3.775157 4.871432 2.799110 3.473886 5.135412 0.000000 2.490912 2.403429 3.844188 3.659142 2.425563 2.934222 2.461498 3.586556 4.160250 4.687261 5.693281 1.546591 0.000000 2.458507 2.501095 1.473485 2.481285 3.041294 5.141726 4.424702 5.009946 3.495128 2.748965 3.911505 1.545177 2.555590 0.000000 1.474346 2.947737 4.174877 2.893028 3.546149 2.366858 3.083411 2.489930 5.110384 5.494857 4.846123 2.524647 1.559327 2.887586 0.000000 1.445726 3.160183 2.436135 1.483742 3.914795 4.778354 4.677024 4.200534 4.715003 4.056840 2.790616 2.597738 2.970789 1.538485 2.424357 0.000000 3.065287 3.802163 4.634553 4.810320 1.388926 3.456977 1.250298 3.633725 5.127965 4.795464 6.526511 2.593742 1.531090 3.256987 2.551392 3.753050 0.000000 2.423632 4.320837 5.677062 4.183026 4.244560 1.397897 2.869514 1.241793 6.500474 6.831116 5.904683 3.913307 2.579622 4.332743 1.529737 3.733926 2.991964 0.000000 4.907177 1.404239 3.071083 3.909174 5.005125 5.757911 5.995085 6.824928 1.249826 4.449242 5.869167 2.475425 3.657163 3.306383 4.349593 4.206459 4.906113 5.715167 0.000000 4.836877 3.869020 1.417859 4.184391 4.416420 7.481934 6.407824 7.437759 3.205131 1.247337 4.844165 3.284409 4.693529 2.449995 5.310212 3.644800 5.177556 6.767208 3.747357 0.000000 3.412484 4.290057 3.493665 1.415289 6.355923 6.203025 6.970838 5.689583 5.689944 5.633025 1.246404 4.504025 5.049885 3.571214 4.172399 2.471734 6.112257 5.298595 4.976567 4.772755 0.000000 5.766338 2.386182 4.177437 4.372831 6.402358 6.245289 7.109536 7.506130 2.469529 5.825989 6.286507 3.782523 4.727770 4.525487 5.114785 5.092878 6.121329 6.367227 1.511265 4.967311 5.235023 0.000000 4.755214 5.632229 5.479852 6.482744 1.486502 5.784719 2.755658 5.470445 6.196047 4.529992 7.697244 4.190463 3.803570 4.364988 4.795557 5.143527 2.443923 5.197518 6.424308 5.428927 7.607742 7.847254 0.000000 6.088975 4.661893 2.395080 4.949986 5.876226 8.680982 7.843732 8.751322 3.483152 2.471691 5.340069 4.470290 5.970591 3.756874 6.528553 4.773599 6.600645 8.033214 4.138459 1.506337 5.269766 5.060572 6.878064 0.000000 4.853077 5.918661 7.848957 6.394080 5.818549 1.483150 3.769665 2.755995 8.010423 8.885287 8.223532 5.737508 4.267134 6.532708 3.746883 6.116587 4.436472 2.432052 7.183576 8.884557 7.506416 7.623457 6.519621 10.124501 0.000000 4.551625 4.755874 4.518959 2.392534 7.536516 6.679333 7.976107 6.481831 6.139003 6.800810 2.469385 5.376543 5.906397 4.741724 4.978256 3.776910 7.154671 6.002517 5.263870 5.806961 1.510762 5.078549 8.869661 6.049544 7.946137 0.000000 3.896531 2.120638 2.785383 4.169169 2.514703 5.064553 3.995112 5.710460 2.408319 3.061127 5.989387 1.102970 2.210625 2.171143 3.503593 3.522398 2.794370 4.766291 2.566086 3.108702 5.437904 4.035706 3.877267 4.269297 6.390812 6.315950 0.000000 3.416156 2.495020 4.608656 4.340368 3.142303 2.605369 2.729849 3.968263 4.225709 5.474505 6.534556 2.167438 1.106058 3.486251 2.156182 3.923882 2.126611 2.814701 3.628251 5.437405 5.750699 4.519635 4.416656 6.601348 3.883544 6.395693 2.611672 0.000000 2.771751 3.418047 2.113311 3.413632 2.402078 5.522419 4.142252 5.137808 4.112540 2.301502 4.468302 2.137314 2.860902 1.105908 3.369021 2.153317 3.005021 4.623928 4.163539 2.514822 4.378496 5.497655 3.518287 3.994831 6.804254 5.678002 2.391521 3.877603 0.000000 2.119994 2.544428 4.179020 2.487611 4.421089 2.595686 4.059186 3.178825 4.866549 5.859420 4.662267 2.722667 2.164041 3.170724 1.106975 2.633973 3.480748 2.157367 3.900437 5.449793 3.755580 4.378405 5.764926 6.482400 4.033323 4.266596 3.770676 2.424740 3.932110 0.000000 2.045291 4.194185 2.788072 2.112231 4.410542 5.647291 5.306728 4.674472 5.499649 4.136353 2.274114 3.540431 3.928368 2.198272 3.346718 1.102093 4.446181 4.465372 5.119896 3.786237 2.487495 6.007204 5.439215 4.862795 6.894833 3.974422 4.333519 4.942587 2.437571 3.641214 0.000000 5.793450 2.557896 4.901271 4.622877 6.561315 5.650011 6.905351 7.156289 3.246454 6.573342 6.711186 4.018285 4.620447 4.963576 4.913834 5.374185 6.058846 5.976766 2.163429 5.805016 5.572153 1.102226 8.006412 6.060777 6.943911 5.318454 4.372219 4.202319 5.938851 4.090384 6.373333 0.000000 5.643209 2.747273 4.015319 3.867407 6.817995 6.520463 7.544418 7.540572 3.093180 5.955127 5.559414 4.115105 5.093957 4.518776 5.194950 4.834897 6.538310 6.486325 2.145292 4.945116 4.489405 1.105074 8.286874 4.919307 7.925516 4.152918 4.552068 5.052966 5.568490 4.367489 5.650660 1.779176 0.000000 6.798323 3.324385 4.829306 5.376374 7.114492 7.222992 7.951318 8.560888 2.639555 6.238488 7.155726 4.605387 5.632206 5.352360 6.156048 6.060297 6.945093 7.405606 2.149473 5.383108 6.153794 1.099463 8.510062 5.234521 8.568993 5.940700 4.648045 5.371452 6.257209 5.459049 6.929324 1.807415 1.797304 0.000000 4.598823 6.170672 5.915436 6.578390 2.129111 5.745658 2.732268 5.023750 6.999659 5.134573 7.606465 4.727500 4.145107 4.700698 4.817079 5.175154 2.726264 5.002082 7.107590 5.987377 7.617165 8.483280 1.102237 7.473821 6.349926 8.931408 4.633127 4.845812 3.827871 5.873532 5.335480 8.600391 8.829563 9.230454 0.000000 5.492280 6.040628 6.281900 7.240892 2.131139 5.860889 2.752836 5.840897 6.551398 5.339443 8.634538 4.700117 4.157482 5.164388 5.276261 5.984406 2.744564 5.511713 6.788879 6.228536 8.447070 8.176117 1.102372 7.632954 6.441931 9.632188 4.284615 4.518859 4.431331 6.216947 6.392454 8.242820 8.732130 8.788445 1.800616 0.000000 5.312503 5.976245 5.380614 6.797610 2.057463 6.742572 3.815489 6.386753 6.176472 3.994664 7.824827 4.517483 4.481205 4.497197 5.514257 5.438063 3.313750 6.100782 6.592184 5.055362 7.836145 8.074678 1.098101 6.437202 7.561913 9.146297 4.045945 5.150500 3.530185 6.423547 5.612782 8.370577 8.495194 8.654253 1.819305 1.818520 0.000000 6.465423 4.385110 2.794101 5.234060 6.099187 8.663038 7.984484 9.024251 2.774447 3.037345 5.968037 4.443122 5.988460 4.095865 6.668433 5.215113 6.735420 8.182755 3.563438 2.127022 5.684888 4.381579 7.179114 1.105719 10.116452 6.272834 4.136903 6.449488 4.474843 6.515317 5.506523 5.425843 4.369686 4.378364 7.881061 7.812580 6.796310 0.000000 6.911311 5.662623 3.325289 5.936243 6.362377 9.585502 8.476860 9.564012 4.320769 2.663134 6.111402 5.327627 6.793839 4.576348 7.424638 5.624392 7.250081 8.900241 5.120918 2.147413 6.192750 6.076118 7.182080 1.099746 11.003649 7.029452 4.995859 7.453687 4.597341 7.468230 5.587323 7.086779 5.978738 6.160343 7.790248 7.942297 6.587421 1.796045 0.000000 6.089065 4.886021 2.527177 4.618255 6.495164 8.854113 8.315988 8.818979 4.040862 3.274124 4.677711 4.867825 6.326957 3.985138 6.637486 4.679738 7.089238 8.146888 4.432026 2.161172 4.663114 5.120018 7.563873 1.101574 10.314454 5.337235 4.895795 6.988384 4.377791 6.481698 4.665542 6.124478 4.741014 5.352894 8.055052 8.377217 7.194134 1.786491 1.810002 0.000000 5.033838 6.347969 8.072045 6.868025 5.483767 2.119783 3.239499 2.800882 8.316463 8.839079 8.613446 5.920207 4.380970 6.677095 4.063654 6.358688 4.160043 2.720876 7.619815 8.991041 8.009725 8.234575 5.953667 10.316762 1.102647 8.614488 6.463189 4.098044 6.770347 4.599117 7.062374 7.633544 8.588271 9.161444 5.703737 5.792904 7.034035 10.361280 11.123550 10.585291 0.000000 5.054279 6.519313 8.308364 6.542362 6.563641 2.133805 4.560344 2.678322 8.723454 9.490146 8.181481 6.392002 4.971745 7.010662 4.139365 6.363434 5.202997 2.713103 7.824063 9.426762 7.503112 8.171805 7.260125 10.648039 1.102692 7.870571 7.153429 4.721537 7.316595 4.344553 7.050047 7.486129 8.345986 9.162492 6.970595 7.278911 8.291789 10.699362 11.549188 10.739497 1.802664 0.000000 5.678983 6.155816 8.373191 6.994711 6.398268 2.060295 4.400056 3.817741 8.153371 9.428709 8.964240 6.150595 4.747100 7.128357 4.422815 6.837818 5.021749 3.313950 7.305917 9.394573 8.146484 7.617765 7.131176 10.570776 1.098801 8.454213 6.725274 4.123682 7.467428 4.538678 7.700197 6.828379 8.010862 8.490717 7.085213 6.933549 8.165484 10.452877 11.471740 10.791302 1.817451 1.817681 0.000000 4.885247 4.230666 4.286161 2.571669 7.502732 6.714256 8.034096 6.873277 5.419774 6.617162 3.232189 5.093941 5.779901 4.673182 5.070031 4.022723 7.139938 6.210899 4.514139 5.542505 2.159009 4.135082 8.906759 5.645114 8.046396 1.102601 5.952030 6.144103 5.703397 4.242519 4.420587 4.427214 3.143342 4.933101 9.099681 9.605222 9.159825 5.688737 6.675658 4.974331 8.751422 8.085922 8.437010 0.000000 5.446794 5.759562 5.181424 3.335252 8.439715 7.733081 8.970510 7.391662 6.941715 7.388791 2.638675 6.343121 6.940229 5.569387 6.009155 4.602683 8.138176 7.005084 6.150979 6.354107 2.148463 5.912327 9.731517 6.422342 8.967684 1.099405 7.239866 7.470946 6.442089 5.345165 4.591090 6.229497 4.910286 6.678281 9.762497 10.545029 9.942837 6.715149 7.326381 5.571199 9.629119 8.833540 9.498085 1.807823 0.000000 4.531326 5.014061 5.250737 2.736283 7.762094 6.198600 7.874463 6.023808 6.693579 7.526023 3.109813 5.672479 5.930646 5.209778 4.806958 4.095137 7.192354 5.597837 5.691527 6.610220 2.149103 5.422395 9.088575 6.987767 7.355174 1.104746 6.690167 6.326905 6.142274 4.023483 4.386590 5.439907 4.572477 6.351826 9.083273 9.793407 9.486145 7.168348 7.992590 6.348300 8.097664 7.168589 7.846224 1.779653 1.796836 0.000000 C15H20O11 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 0 356.1538999999998 AuxInfo=1/0/N:22,24,26,23,25,19,20,21,13,12,15,14,17,18,16,9,10,11,7,8,5,6,2,3,4,1/CRV:6.3,7.3,8.3,13.3,14.3,16.1,17.1,18.1,19.1,20.1/rA:46OOOOOOO1O1O1O1O1CCCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s12;s3s12;s1s13;s1s4s14;s5s7s13;s6s8s15;s2s9;s3s10;s4s11;s19;s5;s20;s6;s21;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2423882 0.1622399 0.1367328 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= 19306 NPrTT= 99396 LenC2= 16621 LenP2D= 50932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.42D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 286 286 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1408.77484761295 -1408.24133027865 0.533517334295 -1409.09911753210 -0.857787253447 -1409.18447144203 -0.085353909933 -1409.39062835924 -0.206156917206 -1409.40023720883 -0.009608849593 -1409.40187966519 -0.001642456363 -1409.40223555713 -0.000355891932 -1409.40226143934 -0.000025882214 -1409.40245486026 -0.000193420919 -1409.40245106219 0.000003798074 -1409.40245703114 -0.000005968956 -1409.40245763221 -0.000000601069 -1409.40245778738 -0.000000155171 -1409.40245779390 -0.000000006517 -1409.40245779469 -0.000000000790 -1409.40245779480 -0.000000000109 -1409.40245779483 -0.000000000030 -1409.40245779 18 1.403287470123e+03 -8.642532447104e+03 3.161263716990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 939523332 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= 750000000 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= 1.99D-14 1.00D-09 XBig12= 2.29D+02 3.77D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.72D+02 3.48D+00. 138 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 4.20D-01 4.65D-02. 138 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 3.17D-04 1.16D-03. 106 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 3.54D-08 1.35D-05. 10 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 3.65D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.35D-15 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 671 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.373 1.940 192.928 0.393 12.002 172.627 343.280 16.322 319.845 -2.997 19.230 318.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8241.900S 2018-04-20T19:57:37.000+02:00 -18.82706 -18.81910 -18.81515 -18.81280 -18.81137 -18.79917 -18.77821 -18.77444 -18.77240 -18.77030 -18.76646 -10.04825 -10.04570 -10.04257 -10.03924 -10.03572 -10.02202 -9.98875 -9.98835 -9.98093 -9.96064 -9.95543 -9.95125 -9.91989 -9.91735 -9.90924 -1.03009 -1.02670 -1.02055 -1.01412 -1.01283 -0.97969 -0.94999 -0.94779 -0.94150 -0.93806 -0.93233 -0.77806 -0.74652 -0.70438 -0.69974 -0.69379 -0.67634 -0.66341 -0.62590 -0.62503 -0.58662 -0.54576 -0.54134 -0.53216 -0.51628 -0.49208 -0.49075 -0.46736 -0.46382 -0.45716 -0.44876 -0.44591 -0.43737 -0.43510 -0.43010 -0.42853 -0.42459 -0.42111 -0.41809 -0.41102 -0.40816 -0.40657 -0.40000 -0.39303 -0.38650 -0.38125 -0.38025 -0.37133 -0.37102 -0.36840 -0.36373 -0.35308 -0.34642 -0.34557 -0.34238 -0.33667 -0.32908 -0.32506 -0.31440 -0.31201 -0.31061 -0.29656 -0.28455 -0.27576 -0.27169 -0.26274 -0.25705 -0.24881 -0.24726 -0.23931 -0.23834 -0.23615 -0.23236 -0.06974 -0.06084 -0.05661 -0.05095 -0.04614 0.01548 0.02380 0.02507 0.04546 0.05294 0.07351 0.08028 0.08693 0.09026 0.09435 0.09724 0.10805 0.11262 0.11611 0.11973 0.12236 0.13028 0.13070 0.13853 0.14356 0.14565 0.14965 0.15518 0.15770 0.15852 0.16329 0.16618 0.16812 0.16962 0.17055 0.17397 0.17492 0.17999 0.18813 0.18945 0.19368 0.19830 0.20713 0.21691 0.22087 0.22593 0.22913 0.23485 0.24159 0.24228 0.24393 0.24837 0.25260 0.25811 0.26215 0.26624 0.26999 0.27462 0.28011 0.28889 0.29196 0.29477 0.30933 0.31368 0.31772 0.32804 0.33854 0.34831 0.34909 0.36465 0.36633 0.37142 0.37964 0.38247 0.39811 0.40207 0.41753 0.43023 0.43284 0.44162 0.44654 0.46499 0.46928 0.47714 0.48264 0.48758 0.49927 0.50238 0.51189 0.51669 0.52923 0.54551 0.55341 0.55959 0.58009 0.60329 0.62172 0.62529 0.63408 0.64127 0.65696 0.66472 0.67889 0.68600 0.69723 0.70811 0.71735 0.72678 0.74494 0.75625 0.77347 0.77905 0.78876 0.79622 0.81937 0.82152 0.83213 0.83747 0.85054 0.85380 0.86189 0.86572 0.87916 0.88925 0.90037 0.91596 0.91985 0.92351 0.93936 0.95906 0.97332 0.97933 0.99626 1.00798 1.01515 1.02938 1.03569 1.03974 1.04713 1.05497 1.06241 1.07115 1.07161 1.07820 1.08492 1.09027 1.09484 1.10343 1.10636 1.11498 1.12440 1.13308 1.18902 1.20784 1.22662 1.22890 1.26175 1.27788 1.28441 1.34605 1.35876 1.36158 1.43235 1.49363 1.61506 1.63689 1.64279 1.67777 1.69438 1.70784 1.74162 1.75781 1.78568 1.79911 1.90007 22.34049 22.35832 22.36394 22.37605 22.45964 22.49284 22.49888 22.50860 22.57308 22.59220 22.60557 22.60990 22.61393 22.63640 22.66586 41.47891 41.49232 41.50344 41.50754 41.51232 41.51545 41.52153 41.53753 41.54412 41.55954 41.57945 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 O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.206973 -0.263387 -0.271500 -0.258837 -0.269871 -0.277545 -0.229603 -0.187329 -0.252038 -0.232216 -0.233414 -0.122752 -0.259033 -0.059086 -0.153884 -0.125893 0.240819 0.188310 0.327792 0.324339 0.329159 -0.759025 -0.501033 -0.772008 -0.497515 -0.755013 0.318398 0.303763 0.327751 0.301299 0.291890 0.249778 0.249761 0.246663 0.251645 0.243309 0.248583 0.275085 0.245502 0.247447 0.257246 0.243256 0.229649 0.243204 0.248948 0.254360 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 24 25 26 O O O O O O O O O O O C C C C C C C C C C C C C C C -0.206973 -0.263387 -0.271500 -0.258837 -0.269871 -0.277545 -0.229603 -0.187329 -0.252038 -0.232216 -0.233414 0.195646 0.044731 0.268665 0.147414 0.165997 0.240819 0.188310 0.327792 0.324339 0.329159 -0.012823 0.242505 -0.003974 0.232636 -0.008501 0.00000 -3.44224036e-01 2.91380921e-01 1.93103574e+00 2.21372799e+02 1.93995196e+00 1.92928334e+02 3.93294965e-01 1.20018536e+01 1.72626989e+02 -11.4398 -4.1082 0.0004 0.0006 0.0009 1.7963 9.3188 17.8041 19.4129 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 -8.2200 17.4535 19.3496 33.1709 36.6065 38.9928 50.2151 51.9943 61.2819 68.7588 72.3906 74.3475 86.9224 89.3090 98.6636 106.4116 111.4718 127.4890 133.1018 150.2336 174.9747 176.5621 202.7145 203.3513 219.2068 222.0167 242.3117 272.0924 276.0363 283.1710 323.8335 338.7679 386.7177 402.7787 416.6134 468.7701 473.9685 496.7221 543.6612 558.7861 559.9287 565.7968 578.2250 591.1913 597.0568 618.2178 646.1828 662.0883 710.6214 736.6314 772.5620 783.0029 828.1720 830.9571 852.6792 876.7643 887.7086 894.7358 942.4082 955.6534 963.2370 982.5424 993.8704 996.4099 1009.9570 1013.1394 1020.5058 1040.2150 1042.2766 1047.1064 1056.1764 1088.5004 1114.9461 1116.5926 1142.0947 1149.2872 1152.9413 1153.3907 1180.1317 1183.5350 1193.5761 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