Gaussian 09 GINC-KIMIK2063 CBGUSER 000292246 EM64L-G09RevD.01 10-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 238.13209999999987 0 1 AuxInfo=1/0/N:18,16,17,15,12,8,11,10,9,14,13,7,6,5,3,4,2,1/CRV:10.3,11.3,14.1,15.1/rA:39OOO1OO1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s1s7;s6s7;s9;s2s3s7;s4s5s12;s2;s15;s4;s17;s8;s8;s9;s10;s10;s11;s11;s12;s12;s6;s6;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7912.inp" -scrdir="/scratch/" chk=000292246.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 000292246 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 16 16 16 16 16 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 9 10 13 15 13 14 17 14 11 28 29 8 10 11 13 9 19 20 12 21 22 23 24 25 14 26 27 16 30 31 32 33 34 18 35 36 37 38 39 1.4456 1.4448 1.366 1.468 1.2125 1.3718 1.4648 1.2102 1.4782 1.0202 1.0154 1.5442 1.5514 1.5563 1.5282 1.5363 1.1099 1.1095 1.54 1.1109 1.1022 1.1046 1.1144 1.1158 1.4981 1.1116 1.1153 1.5128 1.1055 1.1044 1.0967 1.101 1.0978 1.5137 1.1044 1.1055 1.1006 1.0976 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 14 11 11 28 8 8 8 10 10 11 7 7 7 9 9 19 1 1 1 8 8 12 1 1 1 7 7 22 6 6 6 7 7 24 9 9 9 14 14 26 2 2 3 4 4 5 2 2 2 16 16 30 15 15 15 32 32 33 4 4 4 18 18 35 17 17 17 37 37 38 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 15 17 28 29 29 10 11 13 11 13 13 9 19 20 19 20 20 8 12 21 12 21 21 7 22 23 22 23 23 7 24 25 24 25 25 14 26 27 26 27 27 3 7 7 5 12 12 16 30 31 30 31 31 32 33 34 33 34 34 18 35 36 35 36 36 37 38 39 38 39 39 109.5284 118.0648 118.3358 111.3457 111.441 106.7637 104.4364 111.1752 113.1359 112.1484 108.7977 107.2099 106.2362 112.5069 111.5312 111.8361 110.6328 104.211 106.5806 107.2718 103.52 114.1277 113.5302 110.9407 107.2164 107.559 104.2697 112.6406 114.4217 110.1188 116.2107 108.3987 108.1108 108.8729 109.1077 105.6268 112.6068 110.1034 108.8899 109.1516 111.1729 104.6165 122.1799 111.835 125.9234 122.4317 108.7952 128.7726 109.7155 100.4668 108.4535 113.4976 112.823 111.0794 111.4795 111.2426 111.7087 107.3745 107.7377 107.0648 109.8848 108.462 100.6765 112.7217 113.3508 110.988 111.2323 111.6372 111.4481 107.2383 107.3622 107.6985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 15 15 13 13 13 17 17 14 14 14 28 28 28 29 29 29 10 10 10 11 11 11 13 13 13 8 8 8 11 11 11 13 13 13 8 8 8 10 10 10 13 13 13 8 8 10 10 11 11 7 7 7 19 19 19 20 20 20 1 1 1 8 8 8 21 21 21 9 9 26 26 27 27 2 2 2 30 30 30 31 31 31 4 4 4 35 35 35 36 36 36 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 9 9 9 10 10 10 13 13 15 15 15 14 14 17 17 17 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 8 12 21 7 22 23 3 7 16 30 31 5 12 18 35 36 7 24 25 7 24 25 9 19 20 9 19 20 9 19 20 1 22 23 1 22 23 1 22 23 6 24 25 6 24 25 6 24 25 2 3 2 3 2 3 1 12 21 1 12 21 1 12 21 14 26 27 14 26 27 14 26 27 4 5 4 5 4 5 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 24.8452 -97.7855 144.8463 -24.3222 97.0606 -146.0196 2.8785 -179.8232 77.5718 -162.6325 -46.067 -1.9144 177.8213 -77.0175 46.6096 163.1738 58.3189 -178.7441 -64.6982 -60.7703 62.1668 176.2127 1.0158 123.7001 -119.6109 -120.1296 2.5547 119.2437 119.1689 -118.1468 -1.4578 13.5949 -104.5338 128.6892 134.0925 15.9638 -110.8132 -107.4835 134.3878 7.6108 176.2153 53.5263 -61.2894 59.7064 -62.9826 -177.7983 -59.6527 177.6583 62.8426 19.4963 -163.3276 135.0795 -47.7444 -103.4308 73.7454 -15.2428 102.9734 -128.5523 -138.3497 -20.1335 108.3408 105.9622 -135.8216 -7.3473 -178.3659 59.572 -54.5863 63.8132 -58.2489 -172.4072 -65.9627 171.9751 57.8168 127.5081 -52.778 -109.8934 69.8204 5.0035 -175.2827 171.128 -69.0531 50.5272 59.6448 179.4637 -60.9559 -67.8333 51.9856 171.5659 68.8462 -50.8992 -171.3786 -52.2548 -172.0003 67.5204 -179.3927 60.8618 -59.6175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9884 LenP2D= 31421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.74D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00192 0.00238 0.00367 0.00430 0.00501 0.00521 0.00590 0.00627 0.00814 0.00871 0.02297 0.02374 0.02635 0.02809 0.03451 0.03793 0.03851 0.04208 0.04549 0.04780 0.04932 0.05093 0.05202 0.05239 0.05407 0.05459 0.05498 0.05562 0.05616 0.05705 0.05747 0.05840 0.05857 0.05879 0.06251 0.07260 0.07654 0.07957 0.08731 0.09259 0.09785 0.10109 0.11106 0.11599 0.11731 0.12790 0.13046 0.13629 0.13799 0.13819 0.15203 0.15970 0.15988 0.16007 0.16033 0.16062 0.16097 0.16343 0.16752 0.18434 0.20023 0.22133 0.22613 0.22832 0.23180 0.24952 0.25287 0.25468 0.25674 0.26266 0.26609 0.27127 0.27753 0.28891 0.29499 0.29692 0.31032 0.31127 0.31748 0.32047 0.32143 0.32218 0.32489 0.32549 0.32795 0.33081 0.33107 0.33180 0.33182 0.33207 0.33353 0.33379 0.33578 0.33625 0.33688 0.33940 0.34012 0.34075 0.34102 0.35582 0.36532 0.36924 0.37860 0.38473 0.44649 0.45149 0.51113 0.52805 0.87667 0.99122 RFO step: Lambda=-1.46166465D-08. 1 2 3 0.00188231 0.00000107 0.00000000 0.00000045 0.00000016 0.00000016 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 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 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 2.82001 2.79010 2.63536 2.83287 2.37777 2.64476 2.82953 2.36987 2.76100 1.93768 1.93498 2.93295 2.92788 3.00303 2.88732 2.93495 2.09226 2.07765 2.93517 2.08822 2.10192 2.07979 2.09114 2.09094 2.86577 2.08367 2.08314 2.89245 2.08197 2.08633 2.08976 2.08357 2.08565 2.89338 2.08698 2.08203 2.08404 2.08556 2.08991 1.88460 2.03284 2.03532 1.99732 2.00242 1.95092 1.76749 1.95724 1.99983 1.95360 1.91221 1.87364 1.82788 1.90632 1.96183 1.92258 1.95624 1.88842 1.85730 1.89119 1.85650 1.99614 1.94972 1.90631 1.83631 1.93069 1.87253 1.91611 1.98614 1.91997 2.04297 1.89536 1.90675 1.86114 1.88504 1.86465 1.94038 1.90603 1.89091 1.89539 1.91979 1.91122 2.14088 1.98062 2.15916 2.15263 1.92907 2.20046 1.92931 1.80562 1.89246 1.95985 1.94420 1.92669 1.91387 1.93263 1.93696 1.88903 1.88933 1.90086 1.93135 1.89432 1.80738 1.94237 1.95701 1.92613 1.93316 1.93552 1.91503 1.90217 1.88786 1.88892 0.14604 -2.00830 2.22717 -0.51397 1.55420 -2.63464 0.04085 3.10868 1.48523 -2.69645 -0.65064 -0.01563 -3.11102 -1.50917 0.62694 2.67382 1.01494 3.12208 -1.13339 -1.27402 0.83312 2.86084 -0.56335 1.49561 -2.69143 -2.64885 -0.58989 1.50626 1.49286 -2.73136 -0.63521 0.66395 -1.41400 2.70881 2.75204 0.67410 -1.48628 -1.45482 2.75042 0.59005 2.95382 0.82877 -1.16994 0.98098 -1.14407 3.14040 -1.11799 3.04014 1.04143 0.32505 -2.89119 2.29714 -0.91910 -1.86098 1.20596 0.27534 2.36270 -1.74388 -1.77252 0.31484 2.49145 2.40706 -1.78876 0.38785 -3.13446 1.05764 -1.02293 1.08048 -1.01061 -3.09118 -1.11896 3.07314 0.99257 1.40114 -1.69269 -2.78465 0.40471 -0.69334 2.49601 3.06703 -1.13275 0.98055 1.06042 -3.13936 -1.02606 -1.11088 0.97253 3.08583 1.14547 -0.96887 -3.05469 -0.96233 -3.07667 1.12070 -3.12936 1.03948 -1.04633 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 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 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00006 0.00002 0.00000 -0.00007 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 0.00001 -0.00005 0.00012 0.00005 0.00002 0.00002 -0.00009 0.00001 0.00006 0.00005 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00005 -0.00002 -0.00002 -0.00006 0.00006 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0.00030 0.00025 0.00028 0.00032 0.00026 0.00030 -0.00016 -0.00013 -0.00012 -0.00009 -0.00009 -0.00007 0.00016 0.00013 0.00015 0.00015 0.00013 0.00014 0.00017 0.00015 0.00016 -0.00016 -0.00017 -0.00018 -0.00021 -0.00022 -0.00022 -0.00018 -0.00020 -0.00020 0.00004 0.00006 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00006 -0.00003 -0.00011 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00006 -0.00002 0.00002 0.00010 0.00006 0.00009 -0.00003 -0.00004 -0.00002 0.00009 0.00005 -0.00005 -0.00012 -0.00007 0.00006 -0.00001 0.00009 0.00004 0.00001 -0.00002 0.00007 0.00007 -0.00009 -0.00004 0.00002 -0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00004 -0.00003 0.00006 0.00003 -0.00004 0.00002 0.00000 -0.00005 -0.00001 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00005 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00001 -0.00111 -0.00119 -0.00117 0.00073 0.00076 0.00073 0.00016 0.00018 -0.00009 -0.00010 -0.00011 0.00008 0.00001 0.00037 0.00037 0.00038 0.00004 0.00004 0.00008 -0.00025 -0.00026 -0.00022 -0.00062 -0.00074 -0.00069 -0.00070 -0.00081 -0.00076 -0.00059 -0.00070 -0.00065 -0.00004 -0.00003 -0.00003 -0.00006 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 0.00025 0.00029 0.00026 0.00025 0.00029 0.00027 0.00016 0.00020 0.00018 0.00022 0.00024 0.00021 0.00023 0.00031 0.00033 0.00106 0.00108 0.00101 0.00121 0.00123 0.00116 0.00110 0.00113 0.00105 -0.00032 -0.00030 -0.00028 -0.00037 -0.00034 -0.00032 -0.00027 -0.00024 -0.00023 -0.00006 -0.00014 -0.00013 -0.00020 -0.00008 -0.00016 0.00008 0.00007 0.00011 0.00008 0.00007 0.00011 0.00012 0.00011 0.00015 -0.00014 -0.00019 -0.00018 -0.00014 -0.00019 -0.00019 -0.00012 -0.00017 -0.00016 0.00003 0.00010 0.00003 -0.00004 -0.00004 0.00005 0.00000 0.00000 -0.00006 -0.00003 -0.00003 0.00004 -0.00007 -0.00004 -0.00003 -0.00018 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00016 -0.00001 -0.00003 0.00022 0.00011 0.00010 -0.00001 -0.00013 -0.00001 0.00015 0.00010 -0.00009 -0.00014 -0.00009 0.00007 -0.00001 0.00014 0.00002 -0.00001 -0.00008 0.00013 0.00015 -0.00014 -0.00006 0.00009 -0.00010 -0.00001 0.00006 -0.00005 0.00001 -0.00003 -0.00004 0.00012 0.00002 -0.00010 0.00004 0.00002 -0.00005 -0.00008 0.00004 0.00005 0.00002 0.00001 -0.00008 0.00006 -0.00004 0.00002 0.00003 0.00008 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00010 0.00000 -0.00005 -0.00003 -0.00001 -0.00001 -0.00001 0.00005 -0.00006 0.00003 -0.00001 0.00001 -0.00189 -0.00202 -0.00198 0.00138 0.00145 0.00140 0.00016 -0.00003 -0.00023 -0.00023 -0.00026 -0.00007 -0.00012 0.00086 0.00089 0.00085 -0.00019 -0.00022 -0.00013 -0.00067 -0.00070 -0.00062 -0.00083 -0.00097 -0.00096 -0.00095 -0.00108 -0.00107 -0.00072 -0.00086 -0.00084 -0.00032 -0.00028 -0.00030 -0.00041 -0.00037 -0.00038 -0.00035 -0.00031 -0.00032 0.00035 0.00041 0.00040 0.00034 0.00040 0.00039 0.00018 0.00024 0.00023 0.00100 0.00081 0.00105 0.00086 0.00125 0.00105 0.00164 0.00163 0.00156 0.00183 0.00182 0.00175 0.00172 0.00171 0.00164 -0.00003 -0.00006 -0.00001 -0.00006 -0.00009 -0.00004 0.00005 0.00002 0.00007 -0.00022 -0.00027 -0.00024 -0.00029 -0.00017 -0.00022 0.00024 0.00020 0.00026 0.00023 0.00019 0.00025 0.00029 0.00025 0.00031 -0.00030 -0.00036 -0.00036 -0.00035 -0.00041 -0.00041 -0.00030 -0.00036 -0.00036 2.82004 2.79020 2.63540 2.83284 2.37773 2.64480 2.82953 2.36987 2.76094 1.93765 1.93495 2.93299 2.92782 3.00299 2.88730 2.93477 2.09228 2.07764 2.93517 2.08825 2.10190 2.07980 2.09112 2.09095 2.86574 2.08366 2.08314 2.89245 2.08197 2.08634 2.08976 2.08356 2.08564 2.89338 2.08699 2.08203 2.08403 2.08555 2.08991 1.88476 2.03283 2.03529 1.99754 2.00253 1.95102 1.76749 1.95711 1.99981 1.95375 1.91231 1.87355 1.82774 1.90624 1.96190 1.92257 1.95639 1.88844 1.85729 1.89111 1.85663 1.99629 1.94958 1.90626 1.83641 1.93059 1.87252 1.91617 1.98609 1.91998 2.04294 1.89532 1.90686 1.86116 1.88494 1.86469 1.94040 1.90598 1.89084 1.89543 1.91984 1.91123 2.14088 1.98054 2.15922 2.15258 1.92909 2.20048 1.92939 1.80559 1.89247 1.95983 1.94418 1.92667 1.91383 1.93264 1.93698 1.88901 1.88932 1.90089 1.93145 1.89433 1.80733 1.94234 1.95701 1.92612 1.93315 1.93557 1.91497 1.90220 1.88784 1.88893 0.14416 -2.01033 2.22519 -0.51259 1.55566 -2.63324 0.04101 3.10865 1.48500 -2.69668 -0.65090 -0.01570 -3.11114 -1.50831 0.62783 2.67467 1.01475 3.12186 -1.13352 -1.27469 0.83242 2.86022 -0.56419 1.49464 -2.69238 -2.64980 -0.59097 1.50519 1.49214 -2.73222 -0.63605 0.66363 -1.41428 2.70851 2.75164 0.67373 -1.48666 -1.45517 2.75011 0.58972 2.95417 0.82918 -1.16954 0.98132 -1.14367 3.14080 -1.11782 3.04038 1.04166 0.32605 -2.89039 2.29820 -0.91824 -1.85973 1.20701 0.27698 2.36433 -1.74232 -1.77069 0.31666 2.49320 2.40878 -1.78706 0.38949 -3.13449 1.05758 -1.02294 1.08042 -1.01070 -3.09122 -1.11891 3.07316 0.99264 1.40092 -1.69297 -2.78489 0.40441 -0.69351 2.49579 3.06727 -1.13255 0.98080 1.06065 -3.13917 -1.02581 -1.11058 0.97278 3.08614 1.14518 -0.96923 -3.05505 -0.96267 -3.07708 1.12029 -3.12966 1.03912 -1.04670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.007054 0.001882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.338393e-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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 9 10 13 15 13 14 17 14 11 28 29 8 10 11 13 9 19 20 12 21 22 23 24 25 14 26 27 16 30 31 32 33 34 18 35 36 37 38 39 1.4923 1.4765 1.3946 1.4991 1.2583 1.3995 1.4973 1.2541 1.4611 1.0254 1.0239 1.5521 1.5494 1.5891 1.5279 1.5531 1.1072 1.0994 1.5532 1.105 1.1123 1.1006 1.1066 1.1065 1.5165 1.1026 1.1023 1.5306 1.1017 1.104 1.1059 1.1026 1.1037 1.5311 1.1044 1.1018 1.1028 1.1036 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 14 11 11 28 8 8 8 10 10 11 7 7 7 9 9 19 1 1 1 8 8 12 1 1 1 7 7 22 6 6 6 7 7 24 9 9 9 14 14 26 2 2 3 4 4 5 2 2 2 16 16 30 15 15 15 32 32 33 4 4 4 18 18 35 17 17 17 37 37 38 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 15 17 28 29 29 10 11 13 11 13 13 9 19 20 19 20 20 8 12 21 12 21 21 7 22 23 22 23 23 7 24 25 24 25 25 14 26 27 26 27 27 3 7 7 5 12 12 16 30 31 30 31 31 32 33 34 33 34 34 18 35 36 35 36 36 37 38 39 38 39 39 107.9795 116.4733 116.6152 114.4378 114.7303 111.7796 101.2699 112.1416 114.5815 111.933 109.5613 107.3514 104.7301 109.2243 112.4046 110.156 112.0845 108.1984 106.4152 108.3574 106.3694 114.3703 111.7108 109.2238 105.2129 110.6205 107.2881 109.7853 113.7973 110.0063 117.0537 108.5962 109.2486 106.6355 108.0049 106.8368 111.1756 109.2074 108.3413 108.5976 109.9958 109.5046 122.6632 113.4813 123.7108 123.3365 110.5273 126.077 110.5413 103.4544 108.4297 112.2911 111.3946 110.3914 109.6568 110.7318 110.9794 108.2333 108.2504 108.911 110.6583 108.5366 103.5555 111.2896 112.1286 110.3591 110.7621 110.8973 109.7229 108.9862 108.1663 108.2271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 15 15 13 13 13 17 17 14 14 14 28 28 28 29 29 29 10 10 10 11 11 11 13 13 13 8 8 8 11 11 11 13 13 13 8 8 8 10 10 10 13 13 13 8 8 10 10 11 11 7 7 7 19 19 19 20 20 20 1 1 1 8 8 8 21 21 21 9 9 26 26 27 27 2 2 2 30 30 30 31 31 31 4 4 4 35 35 35 36 36 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 9 9 9 10 10 10 13 13 15 15 15 14 14 17 17 17 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 8 12 21 7 22 23 3 7 16 30 31 5 12 18 35 36 7 24 25 7 24 25 9 19 20 9 19 20 9 19 20 1 22 23 1 22 23 1 22 23 6 24 25 6 24 25 6 24 25 2 3 2 3 2 3 1 12 21 1 12 21 1 12 21 14 26 27 14 26 27 14 26 27 4 5 4 5 4 5 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 8.3677 -115.0672 127.6077 -29.4486 89.0493 -150.9539 2.3405 178.1143 85.0975 -154.4954 -37.279 -0.8954 -178.2482 -86.4693 35.9212 153.1985 58.1517 178.8819 -64.9384 -72.9958 47.7344 163.914 -32.2777 85.6921 -154.2073 -151.7679 -33.7981 86.3025 85.5348 -156.4954 -36.3948 38.0414 -81.0161 155.2034 157.6804 38.6229 -85.1576 -83.3549 157.5876 33.8071 169.2415 47.485 -67.0328 56.2061 -65.5504 179.9318 -64.0563 174.1872 59.6694 18.6239 -165.6532 131.6165 -52.6606 -106.6263 69.0966 15.7756 135.3726 -99.9168 -101.5578 18.0392 142.7498 137.9145 -102.4885 22.2222 -179.5911 60.5986 -58.6094 61.9069 -57.9035 -177.1115 -64.1118 176.0778 56.8698 80.2793 -96.9841 -159.5485 23.1881 -39.7256 143.0109 175.7278 -64.9018 56.1812 60.7575 -179.8721 -58.7891 -63.6486 55.7219 176.8049 65.6308 -55.5124 -175.0208 -55.1372 -176.2804 64.2112 -179.2989 59.5579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.13209999999987 AuxInfo=1/0/N:18,16,17,15,12,8,11,10,9,14,13,7,6,5,3,4,2,1/CRV:10.3,11.3,14.1,15.1/rA:39OOO1OO1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s1s7;s6s7;s9;s2s3s7;s4s5s12;s2;s15;s4;s17;s8;s8;s9;s10;s10;s11;s11;s12;s12;s6;s6;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.066671 0.000000 4.003896 2.258356 0.000000 4.590060 6.995186 7.932375 0.000000 4.417610 5.475670 6.712673 2.264342 0.000000 4.470900 4.078211 3.041995 7.329400 6.012714 0.000000 2.412684 2.398789 2.445394 5.584219 4.363302 2.576716 0.000000 2.391095 2.686092 3.708563 4.389515 3.063046 3.911449 1.544181 0.000000 1.445554 3.886218 4.543509 3.516771 3.065887 4.780302 2.464007 1.536305 0.000000 1.444804 3.582447 2.947284 5.527851 4.923331 3.115761 1.551368 2.446570 2.360799 0.000000 3.651591 3.305666 3.106056 6.051402 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5.128950 6.011665 4.922897 5.650243 4.291529 7.433003 7.478014 4.161801 5.602708 1.811173 0.000000 6.052781 3.445142 4.131022 7.582630 8.597577 7.029732 5.599393 5.972270 6.005352 6.244976 6.626929 7.434700 4.196132 7.856948 2.168979 1.105856 8.281719 9.743074 7.050452 5.537596 5.282318 7.338080 6.074126 7.582511 6.470069 8.183998 7.648693 6.395565 7.622290 2.543870 2.550594 0.000000 4.505863 2.791660 2.861270 6.848939 7.772417 5.867252 4.353098 4.916957 4.770027 4.692762 5.537625 6.236958 3.031733 6.944759 2.180202 1.102576 7.820913 9.210389 6.007982 4.791866 4.191257 5.802503 4.410267 6.451953 5.657263 6.891544 6.393498 5.298655 6.292256 3.110460 2.515041 1.789298 0.000000 4.790042 2.726440 4.016643 5.822358 7.000994 6.696579 4.714584 4.716168 4.515687 5.290964 5.996552 5.835365 3.621683 6.184559 2.184158 1.103676 6.555888 7.991905 5.803309 4.281647 3.654906 6.359398 5.361290 6.788771 5.935024 6.681362 6.006942 6.295683 7.225536 2.550529 3.107408 1.790383 1.795148 0.000000 6.021792 6.173742 8.082144 2.124395 2.446926 8.526560 6.246177 4.712116 4.560313 6.809238 7.087700 4.030787 6.850692 2.582182 7.179428 7.464739 1.104385 2.189033 4.649235 4.261699 4.363220 7.036095 7.792476 6.878220 6.963280 4.693021 4.499130 8.953890 8.923418 6.936061 8.141140 8.302133 7.922444 6.660374 0.000000 6.160163 6.391354 8.304979 2.056502 3.760162 9.319014 6.822860 5.400453 4.830122 7.220984 7.951443 4.417424 7.165338 3.283562 7.163379 7.083091 1.101764 2.197515 5.645715 4.959586 4.270948 7.632659 8.069565 7.909803 7.904672 5.335640 4.499753 9.609276 9.687778 6.958193 8.219957 7.822539 7.535444 6.113341 1.811128 0.000000 6.783889 8.086935 9.648708 2.799644 2.900849 9.784403 7.581662 6.074705 5.554992 7.711014 8.413654 4.362168 8.469659 3.062500 9.228699 9.368635 2.181207 1.102824 5.766918 6.025650 5.591617 7.677093 8.713408 7.960237 8.536533 4.745661 4.485354 10.360574 9.952467 9.162424 10.158489 10.278919 9.622627 8.537600 2.511101 3.109934 0.000000 6.869736 8.248900 9.818881 2.721652 4.039672 10.456020 8.039224 6.600327 5.747586 8.041654 9.129434 4.676746 8.710355 3.636426 9.218039 9.068854 2.183522 1.103629 6.569665 6.526617 5.497683 8.186162 8.927142 8.838423 9.304274 5.331500 4.433575 10.909250 10.610933 9.188565 10.221203 9.901839 9.300403 8.121913 3.106198 2.552053 1.796154 0.000000 7.827549 8.552500 10.376377 3.445328 4.169640 10.861242 8.533923 7.004127 6.508995 8.828585 9.447848 5.581122 9.184044 4.215861 9.488362 9.538839 2.170316 1.105932 6.878333 6.709662 6.268135 8.966861 9.789497 9.137806 9.427978 6.182411 5.647639 11.330742 11.144728 9.262172 10.500548 10.321123 9.945131 8.606850 2.554413 2.537860 1.788804 1.790143 0.000000 0.6040788 0.2068044 0.1762797 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= 216 216 216 216 217 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9966 LenP2D= 31612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.75D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 217 218 218 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -899.190344229783 -899.327189362472 -0.136845132689 -899.441437744953 -0.114248382481 -898.697233104646 0.744204640307 -899.529260886152 -0.832027781506 -899.591283893627 -0.062023007475 -899.602828546850 -0.011544653223 -899.603190624054 -0.000362077204 -899.603192849840 -0.000002225786 -899.603201691440 -0.000008841600 -899.603415706964 -0.000214015524 -899.603416112774 -0.000000405810 -899.603416025164 0.000000087610 -899.603416197645 -0.000000172480 -899.603416214628 -0.000000016983 -899.603416214811 -0.000000000184 -899.603416214821 -0.000000000010 -899.603416214819 0.000000000003 -899.603416215 18 8.963405634831e+02 -4.960277291672e+03 1.736381293718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.94812190e-01 8.25295160e-01 7.19989353e-02 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 8 8 8 8 8 7 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 0.003094458 0.006332131 -0.020425344 -0.012497388 0.010056234 0.009783168 0.055259841 -0.033527269 -0.024784854 -0.006743137 -0.003711303 -0.019890770 0.019567682 0.020549965 0.063842798 -0.005137742 0.006988635 0.004060675 0.004253882 0.005234180 -0.005000370 -0.004142455 0.016908596 0.012220717 -0.007748054 0.003529200 -0.000950745 0.005082539 -0.005395007 -0.007798604 0.001201901 -0.010638379 0.014923186 -0.000345321 -0.009578027 -0.012801991 -0.050072524 0.016993826 0.016429455 -0.013779339 -0.019747597 -0.050170218 0.000250968 0.004160328 0.010554368 0.004326129 0.001227956 -0.010716854 -0.005776004 0.006943665 -0.005929689 -0.001611908 -0.005451835 0.009710452 0.001162540 -0.002826945 -0.004731041 -0.000119719 -0.006926445 -0.002779113 -0.003923663 -0.001561859 0.007102050 0.003031467 -0.007689439 0.004443787 0.002119014 -0.005654827 0.005354270 0.003767200 0.002304308 -0.002507938 -0.000552488 -0.001872929 -0.005307777 0.003191955 0.003638026 0.003005862 0.001388960 0.004672467 0.008508084 0.008701203 0.002338553 0.003891761 -0.004681038 -0.010378865 -0.008133062 0.007413260 0.001244574 -0.001899801 0.002153755 0.002075117 -0.000379081 0.004404092 0.003467105 0.001900795 0.001122812 -0.002051875 0.000366972 -0.004020394 0.003082179 0.001357525 -0.002615424 0.000667522 0.001759136 -0.002895353 0.002474614 0.006659311 0.001840495 0.001307894 0.001031160 -0.001898984 -0.002296387 -0.004425083 -0.004773216 0.003111914 0.001726802 0.063842798 0.013100155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.624550158915 -899.624565022489 -0.000014863574 -899.624564435751 0.000000586738 -899.624565175296 -0.000000739545 -899.624565188857 -0.000000013561 -899.624565195299 -0.000000006442 -899.624565195589 -0.000000000290 -899.624565195578 0.000000000011 -899.624565196 8 8.953960332072e+02 -4.940827824092e+03 1.727333552673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13243 0.85931 0.94937 0.91430 1.08960 1.19456 1.11237 0.28908 0.34221 0.36357 1.13241 0.85926 0.95114 0.89953 1.19271 0.99430 1.22545 0.40107 0.17086 0.44221 1.13252 0.85916 0.97216 0.86333 1.05580 1.28494 1.03904 0.25525 0.45044 0.35674 1.13243 0.85926 0.95346 0.89477 1.16697 1.05511 1.18656 0.38746 0.22741 0.39789 1.13253 0.85915 0.97546 0.85743 1.10832 1.20756 1.06032 0.39585 0.40863 0.24581 1.15926 0.83122 0.83255 0.73817 0.94528 1.00113 1.14361 0.19912 0.24117 0.44470 1.17437 0.81380 0.72615 0.55529 0.86086 0.85304 0.87290 -0.04656 0.01497 -0.02479 1.17425 0.81412 0.71997 0.68663 0.84671 0.94234 0.89077 0.06423 0.24828 0.14258 1.17451 0.81401 0.74599 0.55984 0.82144 0.91280 0.78874 0.02319 0.14417 0.06784 1.17443 0.81408 0.74166 0.66302 0.83702 0.87605 0.86702 0.17090 0.13175 0.13370 1.17437 0.81417 0.72918 0.66204 0.84267 0.88728 0.88407 0.14859 0.21883 0.15862 1.17425 0.81408 0.72950 0.66690 0.86372 0.91943 0.90915 0.08912 0.19764 0.17001 1.17466 0.81374 0.80485 0.27388 0.85860 0.82938 0.73852 0.08045 0.04575 0.15057 1.17468 0.81391 0.80894 0.26042 0.77940 0.78062 0.86376 0.11373 0.06501 0.06636 1.17445 0.81419 0.75136 0.60650 0.86832 0.76787 0.93510 0.14072 0.07743 0.12415 1.17423 0.81440 0.72785 0.67605 0.92875 0.91462 0.87590 0.21399 0.19609 0.13991 1.17445 0.81420 0.75101 0.60270 0.83272 0.87547 0.86483 0.06027 0.14857 0.13797 1.17423 0.81441 0.72798 0.67361 0.85653 0.93139 0.93013 0.10984 0.22594 0.21812 0.51089 0.26075 0.50952 0.22640 0.51749 0.23184 0.51504 0.29459 0.51306 0.22604 0.51376 0.25730 0.51476 0.25228 0.50814 0.25774 0.50702 0.24194 0.49631 0.20284 0.50327 0.22121 0.51602 0.26163 0.51018 0.25490 0.50689 0.27561 0.50802 0.23696 0.50858 0.26549 0.51029 0.25641 0.51614 0.26217 0.50839 0.24233 0.50852 0.26318 0.50704 0.27617 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 O O O O O N 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 -0.246796 -0.268942 -0.269377 -0.261325 -0.251059 -0.536204 0.199966 -0.529869 -0.052513 -0.409637 -0.519830 -0.533793 0.229593 0.273160 -0.260086 -0.661797 -0.262181 -0.662195 0.228367 0.264079 0.250669 0.190369 0.260898 0.228943 0.232960 0.234120 0.251040 0.300850 0.275515 0.222347 0.234911 0.217505 0.255021 0.225930 0.233297 0.221691 0.249280 0.228293 0.216799 0.00000 -3.62495766e-01 1.09600041e+00 1.77783160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9214 2.7858 0.4519 2.9688 -106.4013 -96.7974 -117.6909 -0.2307 1.1869 7.7652 0.5619 10.1658 -10.7277 -0.2307 1.1869 7.7652 -103.5983 29.7539 -58.3420 0.1541 71.6537 -25.8318 -11.8152 24.3582 -33.2969 3.5180 -5563.1850 -1732.1145 -717.3830 175.0742 101.1250 278.2806 110.8445 143.4384 61.7026 -1170.8875 -1130.4351 -456.8367 171.5225 -34.6512 92.5595 0 -899.6245652 9.364E-9 1.092E-5 0.4177309,7.5580223,-7.9757532,-0.1714852,0.8824418,5.7732585 C01 [X(C12H21N1O5)] -0.3624958 1.0960004 0.1777832 @ -0.000010345 0.000000503 0.000000146 0.000007549 0.000006552 0.000018782 -0.000021386 0.000007648 0.000013010 -0.000007345 0.000004616 0.000012281 -0.000002599 -0.000003145 0.000000442 -0.000012639 0.000017251 -0.000019123 0.000043049 -0.000021432 -0.000024293 -0.000034184 0.000034806 -0.000002900 0.000025785 -0.000017409 0.000006560 0.000014790 0.000000768 0.000012917 -0.000002915 0.000008342 0.000009460 -0.000041023 0.000004805 -0.000002142 0.000018308 -0.000019653 -0.000011100 0.000020905 0.000003843 -0.000014207 -0.000010335 -0.000004216 -0.000009269 0.000001542 -0.000000659 -0.000002139 -0.000000245 -0.000000148 -0.000003312 0.000001339 -0.000003571 -0.000010445 -0.000007371 -0.000005859 -0.000001053 0.000002702 -0.000008507 0.000003690 0.000000426 0.000001226 0.000004708 0.000002364 0.000001965 -0.000001582 -0.000000909 0.000002537 0.000001745 0.000009143 -0.000002350 -0.000000212 -0.000007571 0.000005751 0.000000978 0.000004885 -0.000004549 -0.000000024 0.000011705 0.000000446 -0.000000765 -0.000003422 -0.000015781 0.000006467 0.000000801 0.000004635 0.000010358 -0.000005932 -0.000000289 0.000000377 0.000003144 0.000001529 -0.000000420 0.000001130 0.000000586 0.000002904 0.000000147 0.000003082 0.000003413 0.000001993 0.000002167 0.000002643 0.000001588 -0.000001287 -0.000000339 -0.000002960 -0.000002095 -0.000007927 -0.000001286 0.000000267 -0.000002760 -0.000000896 -0.000000444 0.000001374 0.000000065 -0.000001929 0.000001757 238.13209999999987 AuxInfo=1/0/N:18,16,17,15,12,8,11,10,9,14,13,7,6,5,3,4,2,1/CRV:10.3,11.3,14.1,15.1/rA:39OOO1OO1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s1s7;s6s7;s9;s2s3s7;s4s5s12;s2;s15;s4;s17;s8;s8;s9;s10;s10;s11;s11;s12;s12;s6;s6;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000292246 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H21NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.13209999999987 0 1 AuxInfo=1/0/N:18,16,17,15,12,8,11,10,9,14,13,7,6,5,3,4,2,1/CRV:10.3,11.3,14.1,15.1/rA:39OOO1OO1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s1s7;s6s7;s9;s2s3s7;s4s5s12;s2;s15;s4;s17;s8;s8;s9;s10;s10;s11;s11;s12;s12;s6;s6;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9365.inp" -scrdir="/scratch/" chk=000292246-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 000292246 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 16 16 16 16 16 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000246 0.000060 0.073789 0.027606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.856787e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1418.4736404041 222 516 222 70 70 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 39 39 39 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 0 238.13209999999987 AuxInfo=1/0/N:18,16,17,15,12,8,11,10,9,14,13,7,6,5,3,4,2,1/CRV:10.3,11.3,14.1,15.1/rA:39OOO1OO1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s1s7;s6s7;s9;s2s3s7;s4s5s12;s2;s15;s4;s17;s8;s8;s9;s10;s10;s11;s11;s12;s12;s6;s6;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.781700 0.000000 3.741163 2.328548 0.000000 4.409933 5.581485 7.122415 0.000000 4.671545 5.796537 7.176310 2.336782 0.000000 4.539454 4.225268 3.061936 7.831692 6.945707 0.000000 2.404375 2.444861 2.460020 5.355632 4.915303 2.602321 0.000000 2.439056 2.766792 3.767979 3.932281 3.428262 3.936112 1.552053 0.000000 1.492286 3.430659 4.259548 3.125834 3.378206 4.964028 2.459028 1.553106 0.000000 1.476457 3.608330 2.984675 5.495185 5.231712 3.114607 1.549368 2.397773 2.401469 0.000000 3.806749 3.404098 3.091001 6.512549 5.563410 1.461059 1.589132 2.606412 3.847108 2.601004 0.000000 2.469700 4.913640 5.756293 2.397280 2.472315 6.017253 3.738831 2.610643 1.553227 3.440890 4.863490 0.000000 3.101998 1.394575 1.258263 5.994481 5.982775 3.082213 1.527905 2.591582 3.245193 2.514010 2.511587 4.752181 0.000000 3.823798 5.324625 6.645015 1.399544 1.254084 6.855679 4.558736 3.104017 2.532588 4.675118 5.529725 1.516498 5.497473 0.000000 4.969704 1.499091 2.756883 6.656302 7.137710 5.199581 3.828990 4.254516 4.747612 4.848201 4.650793 6.239523 2.460895 6.610723 0.000000 4.972315 2.490038 3.328953 6.649044 7.584671 6.181710 4.556918 4.898223 4.910255 5.188524 5.682329 6.359175 3.220399 6.835162 1.530617 0.000000 5.830937 6.411623 8.218909 1.497324 2.774884 8.884684 6.467981 4.967210 4.458687 6.820617 7.490713 3.792169 7.036442 2.465426 7.377603 7.444101 0.000000 6.815904 7.861186 9.550269 2.490761 3.360873 10.018640 7.669333 6.161398 5.549386 7.851187 8.636727 4.536514 8.379921 3.239877 8.874173 8.897500 1.531111 0.000000 3.045956 3.754997 4.603464 4.077844 2.921391 4.032451 2.183193 1.107178 2.196139 2.844099 2.651415 2.630375 3.493030 2.953239 5.249863 5.986781 5.017571 6.043249 0.000000 3.309835 2.355623 3.993308 3.871007 3.515512 4.470905 2.217750 1.099444 2.214703 3.360636 3.100310 3.234420 2.735852 3.290222 3.757916 4.528359 4.650253 5.989479 1.787443 0.000000 2.092250 3.199519 4.364036 2.880285 3.801773 5.655435 3.064491 2.214271 1.105037 3.165249 4.559713 2.182631 3.368603 2.806339 4.299475 4.228199 4.145217 5.366759 3.053615 2.407744 0.000000 2.138653 4.534762 3.902512 5.774885 5.140619 3.128085 2.191899 2.807854 2.910810 1.112290 2.684270 3.512825 3.448971 4.751056 5.846677 6.278932 7.086933 7.969981 2.818153 3.873590 3.876498 0.000000 2.087340 3.898714 2.612969 6.397975 6.308637 3.141351 2.233365 3.374763 3.294455 1.100577 3.103092 4.390529 2.636788 5.684490 4.891041 5.095690 7.752754 8.804057 3.909703 4.225434 3.858868 1.812758 0.000000 3.970700 4.258679 4.111966 6.353969 5.076056 2.095325 2.180990 2.708372 3.910633 2.846376 1.106582 4.593752 3.450332 5.205977 5.608552 6.594110 7.310372 8.315708 2.299352 3.348021 4.796369 2.512917 3.545207 0.000000 4.569483 3.215458 3.387531 6.693805 5.697545 2.103542 2.199235 2.885172 4.330984 3.535130 1.106478 5.378504 2.716818 5.787563 4.357701 5.601951 7.493763 8.713760 2.947047 2.984071 4.893553 3.727473 4.043750 1.777107 0.000000 2.708331 5.422409 5.978525 3.307755 2.639453 5.703782 3.778208 2.838598 2.180637 3.321241 4.628314 1.102631 5.037884 2.140588 6.833581 7.086309 4.578520 5.143307 2.493701 3.662204 3.088422 3.039928 4.309328 4.144951 5.256986 0.000000 2.678504 5.526107 6.242386 2.527231 3.271830 6.781499 4.492205 3.536896 2.169162 3.925718 5.738991 1.102348 5.351250 2.158292 6.730593 6.606242 3.992908 4.559258 3.693562 4.137036 2.472982 4.054807 4.710181 5.528688 6.322780 1.800729 0.000000 4.798378 3.961256 2.446934 8.227195 7.571332 1.025375 2.877842 4.340613 5.297610 3.443585 2.103725 6.521140 2.817482 7.379689 4.679514 5.643496 9.282619 10.500997 4.657831 4.748376 5.828263 3.728330 3.222070 2.989735 2.489815 6.344457 7.221051 0.000000 4.453055 4.914606 3.526335 8.052210 7.158625 1.023945 2.986913 4.305436 5.107989 2.977122 2.105918 6.027775 3.646155 7.020337 5.924854 6.743513 9.202134 10.243426 4.322170 5.025949 5.893337 2.751814 2.875286 2.383449 2.984056 5.590476 6.704911 1.696756 0.000000 5.718059 2.056609 3.746176 6.727319 7.181418 5.846935 4.467943 4.628633 5.241619 5.648699 5.162067 6.636309 3.282009 6.764710 1.101732 2.199066 7.234318 8.760573 5.546294 3.897473 4.736341 6.587291 5.827155 6.055428 4.663834 7.275478 7.189354 5.391045 6.658810 0.000000 5.440141 2.124297 2.431941 7.607857 7.911675 4.850944 4.051938 4.804778 5.427199 5.051699 4.596982 6.957354 2.583513 7.438438 1.104040 2.189653 8.379247 9.864003 5.733533 4.432409 5.128950 6.011665 4.922897 5.650244 4.291529 7.433002 7.478013 4.161800 5.602708 1.811173 0.000000 6.052780 3.445142 4.131022 7.582630 8.597577 7.029732 5.599393 5.972270 6.005352 6.244976 6.626928 7.434700 4.196131 7.856948 2.168978 1.105855 8.281719 9.743074 7.050452 5.537596 5.282318 7.338080 6.074126 7.582511 6.470069 8.183998 7.648693 6.395564 7.622290 2.543870 2.550594 0.000000 4.505862 2.791660 2.861270 6.848939 7.772417 5.867251 4.353098 4.916956 4.770026 4.692762 5.537625 6.236958 3.031733 6.944758 2.180201 1.102576 7.820913 9.210388 6.007981 4.791866 4.191256 5.802502 4.410266 6.451953 5.657263 6.891544 6.393497 5.298654 6.292255 3.110460 2.515041 1.789298 0.000000 4.790042 2.726440 4.016643 5.822358 7.000994 6.696579 4.714584 4.716168 4.515687 5.290965 5.996553 5.835365 3.621683 6.184559 2.184158 1.103676 6.555888 7.991905 5.803309 4.281648 3.654906 6.359398 5.361290 6.788771 5.935024 6.681362 6.006942 6.295683 7.225536 2.550529 3.107408 1.790383 1.795148 0.000000 6.021792 6.173741 8.082144 2.124395 2.446926 8.526560 6.246178 4.712115 4.560313 6.809238 7.087701 4.030786 6.850691 2.582182 7.179427 7.464739 1.104384 2.189032 4.649234 4.261698 4.363220 7.036094 7.792475 6.878220 6.963279 4.693021 4.499129 8.953889 8.923417 6.936061 8.141140 8.302133 7.922444 6.660374 0.000000 6.160163 6.391354 8.304979 2.056502 3.760161 9.319013 6.822861 5.400452 4.830122 7.220984 7.951443 4.417423 7.165338 3.283561 7.163379 7.083091 1.101764 2.197515 5.645714 4.959586 4.270948 7.632659 8.069564 7.909803 7.904672 5.335640 4.499753 9.609275 9.687778 6.958192 8.219957 7.822539 7.535443 6.113341 1.811128 0.000000 6.783889 8.086934 9.648707 2.799644 2.900849 9.784403 7.581662 6.074705 5.554992 7.711014 8.413654 4.362167 8.469659 3.062500 9.228699 9.368635 2.181206 1.102824 5.766918 6.025650 5.591617 7.677092 8.713408 7.960237 8.536533 4.745662 4.485355 10.360573 9.952467 9.162423 10.158489 10.278918 9.622626 8.537600 2.511101 3.109933 0.000000 6.869736 8.248899 9.818881 2.721652 4.039672 10.456019 8.039224 6.600326 5.747586 8.041654 9.129434 4.676745 8.710355 3.636425 9.218038 9.068854 2.183521 1.103629 6.569665 6.526617 5.497683 8.186162 8.927141 8.838423 9.304274 5.331500 4.433575 10.909250 10.610933 9.188565 10.221203 9.901839 9.300402 8.121913 3.106197 2.552053 1.796153 0.000000 7.827549 8.552499 10.376377 3.445328 4.169640 10.861242 8.533923 7.004127 6.508996 8.828585 9.447848 5.581121 9.184043 4.215860 9.488362 9.538839 2.170316 1.105932 6.878333 6.709661 6.268135 8.966861 9.789497 9.137806 9.427977 6.182412 5.647639 11.330741 11.144727 9.262172 10.500548 10.321123 9.945131 8.606850 2.554413 2.537860 1.788804 1.790143 0.000000 C12H21NO5 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 0 238.13209999999987 AuxInfo=1/0/N:18,16,17,15,12,8,11,10,9,14,13,7,6,5,3,4,2,1/CRV:10.3,11.3,14.1,15.1/rA:39OOO1OO1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s1s7;s6s7;s9;s2s3s7;s4s5s12;s2;s15;s4;s17;s8;s8;s9;s10;s10;s11;s11;s12;s12;s6;s6;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6040787 0.2068044 0.1762797 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= 11325 NPrTT= 57057 LenC2= 9966 LenP2D= 31612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.75D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -899.208499489308 -899.333612704178 -0.125113214870 -899.394234138325 -0.060621434147 -898.843530751687 0.550703386638 -899.584448293267 -0.740917541581 -899.621811369591 -0.037363076324 -899.624511270001 -0.002699900410 -899.624588877367 -0.000077607366 -899.624601651785 -0.000012774417 -899.624547596488 0.000054055297 -899.624544588393 0.000003008095 -899.624548215489 -0.000003627096 -899.624548216364 -0.000000000875 -899.624548246200 -0.000000029836 -899.624548247779 -0.000000001579 -899.624548247820 -0.000000000041 -899.624548247893 -0.000000000073 -899.624548247842 0.000000000051 -899.624548248 18 8.953960688390e+02 -4.940827924062e+03 1.727333666571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 402653184 MDV= 96115788 LenX= 96115788 LenY= 96066063 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923984. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 1.71D+02 4.72D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 9.16D+01 4.34D+00. 117 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.11D-01 2.58D-02. 117 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.97D-05 5.32D-04. 66 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.75D-09 5.75D-06. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.29D-13 3.58D-08. 1 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 2.13D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 538 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.259 11.746 157.980 -5.581 0.045 124.069 253.896 21.501 257.432 -25.760 10.158 226.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2696.900S 2018-04-10T06:41:07.000+02:00 -18.81043 -18.80580 -18.76330 -18.76246 -18.76157 -13.97550 -10.02976 -10.02963 -9.96098 -9.95881 -9.95822 -9.94654 -9.93698 -9.93439 -9.91254 -9.90428 -9.89700 -9.89599 -1.01018 -1.00595 -0.93755 -0.93166 -0.92945 -0.80912 -0.74061 -0.72880 -0.69995 -0.69566 -0.64324 -0.60855 -0.60291 -0.58627 -0.55396 -0.53144 -0.50005 -0.49327 -0.47567 -0.45402 -0.44599 -0.43783 -0.43017 -0.42528 -0.41833 -0.40783 -0.40171 -0.39637 -0.38658 -0.38250 -0.37993 -0.37561 -0.36273 -0.35439 -0.34963 -0.34433 -0.34070 -0.33362 -0.32585 -0.32285 -0.31733 -0.31276 -0.30696 -0.29515 -0.29463 -0.27004 -0.26124 -0.25765 -0.23175 -0.23022 -0.20502 -0.18053 -0.05203 -0.05024 0.04168 0.04735 0.05299 0.05622 0.07778 0.08661 0.09362 0.09758 0.09971 0.10319 0.11675 0.12133 0.12746 0.13267 0.13709 0.14422 0.14848 0.15248 0.15394 0.15629 0.16079 0.16283 0.16588 0.16890 0.17724 0.18373 0.18805 0.19154 0.19324 0.19612 0.20056 0.21261 0.21710 0.22388 0.23229 0.23968 0.24539 0.25541 0.25714 0.25837 0.26754 0.27474 0.28112 0.28751 0.29945 0.30040 0.30218 0.30923 0.32293 0.33686 0.34853 0.35370 0.36039 0.36098 0.36189 0.37890 0.38652 0.39556 0.40059 0.40978 0.42444 0.43811 0.44007 0.45528 0.46431 0.47218 0.48400 0.49745 0.50900 0.52162 0.53087 0.53683 0.54268 0.55850 0.57053 0.61207 0.64135 0.65991 0.67874 0.73161 0.73988 0.75751 0.76408 0.78295 0.79724 0.81034 0.82368 0.83908 0.84627 0.86242 0.86497 0.87678 0.88570 0.90494 0.90889 0.92694 0.95285 0.96450 0.97336 0.98885 0.99013 1.01012 1.01310 1.03398 1.03647 1.04987 1.07001 1.07531 1.08009 1.08484 1.09293 1.09590 1.12006 1.13574 1.14208 1.14310 1.17519 1.19910 1.21502 1.23017 1.24108 1.24956 1.27995 1.34635 1.42490 1.48859 1.51405 1.68568 1.70892 1.72160 1.75067 1.80585 22.36178 22.43381 22.48383 22.48411 22.54967 22.58331 22.60955 22.61037 22.61123 22.64398 22.66326 22.70449 31.47775 41.50485 41.51280 41.53934 41.55558 41.57395 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 O O O O O N 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 -0.246721 -0.268940 -0.269463 -0.261416 -0.251116 -0.536219 0.199615 -0.530024 -0.052639 -0.409486 -0.519738 -0.533552 0.229820 0.273346 -0.260044 -0.661849 -0.262158 -0.662201 0.228468 0.264117 0.250660 0.190304 0.260896 0.228945 0.232942 0.234041 0.250998 0.300848 0.275528 0.222331 0.234877 0.217524 0.255039 0.225939 0.233273 0.221683 0.249265 0.228299 0.216808 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N C C C C C C C C C C C C -0.246721 -0.268940 -0.269463 -0.261416 -0.251116 0.040157 0.199615 -0.037439 0.198020 0.041714 -0.057851 -0.048513 0.229820 0.273346 0.197164 0.036653 0.192798 0.032171 0.00000 4.88882272e-01 1.03390938e+00 -2.37416015e-01 1.75258667e+02 1.17462392e+01 1.57979790e+02 -5.58101600e+00 4.49517227e-02 1.24069459e+02 -13.4548 -5.9877 -4.1226 -0.0013 -0.0011 -0.0010 10.4840 15.0834 28.5736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4524 9.7705 28.4669 37.4474 49.3581 70.7707 74.9700 87.8400 105.0568 111.7636 128.2974 164.1594 194.1488 207.3130 222.8047 238.7986 289.6196 292.2946 304.8036 320.4956 328.1368 361.9426 372.1194 387.7733 428.4182 448.5870 488.0494 529.2688 607.8484 615.1079 645.5029 657.4002 709.4408 728.8126 747.8083 750.8867 812.5491 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