Gaussian 09 GINC-KIMIK2033 CBGUSER 000278260 EM64L-G09RevD.01 25-Mar-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 270.17549999999983 0 1 AuxInfo=1/0/N:20,21,17,19,11,16,7,10,18,8,9,6,15,14,12,13,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:36OOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s8;s1s10;s3s4s6;s2s12;s5s9;s11s14;s9;s1s2;s15;s17;s19s20;s6;s7;s7;s10;s11;s16;s17;s18;s18;s19;s20;s21;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5666.inp" -scrdir="/scratch/" chk=000278260.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278260 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 14 15 16 17 17 18 18 19 19 20 20 21 12 18 14 18 13 36 13 15 34 35 7 8 13 22 9 23 24 10 11 15 17 12 25 16 26 14 16 19 27 20 28 29 30 21 31 21 32 33 1.3882 1.4657 1.3884 1.4663 1.3875 0.994 1.2041 1.4166 1.0156 1.0109 1.5511 1.5114 1.5141 1.1292 1.5019 1.1116 1.1113 1.42 1.3966 1.4201 1.3994 1.3743 1.0924 1.4144 1.0912 1.4284 1.3758 1.4125 1.0862 1.397 1.0911 1.0979 1.0978 1.393 1.0868 1.3983 1.0865 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 13 15 15 34 7 7 7 8 8 13 6 6 6 9 9 23 6 6 10 7 7 15 8 8 12 8 8 16 1 1 10 3 3 4 2 2 12 5 5 9 11 11 14 9 9 20 1 1 1 2 2 29 15 15 21 17 17 21 19 19 20 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 18 18 36 34 35 35 8 13 22 13 22 22 9 23 24 23 24 24 10 11 11 15 17 17 12 25 25 16 26 26 10 14 14 4 6 6 12 16 16 9 19 19 14 27 27 20 28 28 2 29 30 29 30 30 21 31 31 21 32 32 20 33 33 106.0851 105.9915 112.7953 116.6582 115.6442 111.3229 110.9376 108.7052 108.5174 112.8696 108.5592 107.0963 111.0463 109.6281 111.3093 110.6194 109.958 104.0748 120.281 118.2873 121.4007 121.5523 119.5174 118.927 116.1395 121.7445 122.1085 122.1526 119.9559 117.8896 127.846 109.8485 122.3053 118.9407 108.1704 132.8558 109.9627 128.1685 121.8687 121.1753 119.0297 119.6752 116.1319 121.5046 122.3635 121.1707 119.4117 119.4176 108.1106 107.8936 107.8687 107.8744 107.8694 116.941 120.0804 120.0485 119.8661 119.6877 120.0846 120.2271 120.4527 119.6566 119.8904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 12 18 18 14 14 14 36 36 34 34 35 35 8 8 8 13 13 13 22 22 22 7 7 13 13 22 22 7 7 8 8 22 22 6 6 23 23 24 24 6 6 11 11 6 6 10 10 7 7 17 17 7 7 15 15 8 8 25 25 8 8 26 26 1 1 10 10 2 2 12 12 5 5 9 9 9 9 28 28 15 15 31 31 17 17 32 32 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 12 12 18 18 18 14 14 18 18 18 13 13 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 17 17 17 17 12 12 12 12 16 16 16 16 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 14 2 29 30 12 16 1 29 30 4 6 9 19 9 19 9 23 24 9 23 24 9 23 24 10 11 10 11 10 11 3 4 3 4 3 4 15 17 15 17 15 17 12 25 12 25 16 26 16 26 5 19 5 19 20 28 20 28 1 14 1 14 14 27 14 27 2 16 2 16 11 27 11 27 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 179.8572 -0.3168 0.4076 -116.0119 116.8082 0.1527 -179.9139 -0.3445 116.0875 -116.7446 -1.1977 -179.3693 -30.4161 153.5766 -164.2319 19.7608 100.3684 -22.1683 -136.7664 -134.9608 102.5025 -12.0956 -18.8109 -141.3475 104.0543 82.8272 -95.1748 -39.4522 142.5458 -158.0186 23.9794 92.8122 -85.0049 -143.6645 38.5184 -24.249 157.9338 80.5037 -100.1632 -157.5354 21.7977 -43.1375 136.1956 -178.3544 2.6246 -0.4157 -179.4368 178.345 -1.143 0.3665 -179.1215 2.6406 178.6225 -176.6964 -0.7145 -178.8033 1.1826 0.5475 -179.4666 -179.9578 0.2358 -0.9407 179.2529 -0.108 179.906 179.3901 -0.5959 0.1066 -179.8318 179.9441 0.0057 179.9978 -0.0164 -0.0758 179.91 176.2468 -2.9419 0.1784 -179.0103 0.1634 179.8781 -179.8225 -0.1077 0.5423 -179.6458 179.7325 -0.4556 -0.7159 179.4726 179.5698 -0.2417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10700 LenP2D= 34594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.44D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00225 0.00263 0.00491 0.00815 0.01130 0.01483 0.01498 0.01623 0.01818 0.01845 0.01908 0.01955 0.01978 0.02026 0.02035 0.02049 0.02082 0.02112 0.02123 0.02143 0.02157 0.02162 0.02200 0.02252 0.03968 0.04410 0.04671 0.05138 0.05551 0.05792 0.06816 0.07872 0.08909 0.09237 0.11537 0.11774 0.13388 0.15258 0.15533 0.15738 0.15964 0.15998 0.16002 0.16005 0.16008 0.16105 0.16378 0.16735 0.19758 0.21898 0.22007 0.22487 0.23061 0.23363 0.23963 0.24261 0.24577 0.24685 0.24932 0.25584 0.26506 0.26921 0.28757 0.30648 0.31258 0.32009 0.32506 0.32612 0.33613 0.33868 0.34044 0.34245 0.34688 0.34809 0.34881 0.35155 0.35226 0.35250 0.35317 0.35488 0.36228 0.39026 0.40575 0.40982 0.41732 0.42173 0.43324 0.44407 0.44928 0.45201 0.45410 0.45499 0.45936 0.46141 0.47164 0.47729 0.48310 0.48763 0.49996 0.51853 0.97162 RFO step: Lambda=-8.61737149D-08. 1 2 3 0.00156907 0.00000355 0.00000000 0.00000311 0.00000131 0.00000131 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 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 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 2.68416 2.80766 2.68194 2.81167 2.68681 1.88053 2.35449 2.64340 1.92827 1.92063 3.01837 2.87559 2.87361 2.08908 2.86318 2.08504 2.09425 2.69909 2.67775 2.71270 2.67133 2.63333 2.06377 2.68770 2.07008 2.66771 2.63641 2.69315 2.06464 2.66998 2.07331 2.09136 2.08019 2.66181 2.07436 2.67369 2.06849 2.07166 1.83320 1.83031 1.90665 2.14673 2.08187 2.05382 1.95576 1.88673 1.86110 2.00526 1.89853 1.84820 1.95817 1.88102 1.90167 1.93132 1.91935 1.86970 2.11346 2.07266 2.09578 2.08917 2.11695 2.07707 2.04385 2.12361 2.11523 2.13137 2.07926 2.07252 2.22224 1.92340 2.13722 2.10623 1.90221 2.27387 1.92824 2.23331 2.12123 2.11334 2.09328 2.07656 2.03683 2.12365 2.12270 2.12695 2.06652 2.08971 1.87703 1.90363 1.90328 1.90162 1.90217 1.97370 2.10834 2.08176 2.09309 2.07442 2.10285 2.10591 2.10295 2.08372 2.09652 3.02298 -0.14561 0.23180 -1.82801 2.29208 0.14464 -3.02734 -0.23121 1.82990 -2.29221 0.00419 -3.09687 -0.06357 3.07996 3.12111 -0.01855 1.52445 -0.60598 -2.62913 -2.53155 1.62120 -0.40195 -0.55103 -2.68146 1.57857 1.30379 -1.78337 -0.85849 2.33754 -2.92612 0.26990 1.27511 -1.82078 -2.80964 0.37765 -0.71397 2.47332 1.27983 -1.86314 -2.90183 0.23839 -0.83966 2.30056 -3.09884 0.07608 -0.01240 -3.12066 3.09488 -0.03779 0.00715 -3.12551 -0.01395 3.12572 3.12898 -0.01453 -3.12878 0.00982 0.01145 -3.13314 3.11913 0.00757 -0.05562 3.11601 0.00345 -3.13675 3.13615 -0.00405 0.00043 -3.11306 3.11657 0.00309 -3.11673 0.02347 -0.00854 3.13166 -3.13517 0.00650 0.00832 -3.13320 -0.00172 3.13690 -3.14028 -0.00167 0.00145 -3.14119 -3.14021 0.00032 -0.00484 3.13782 3.13973 -0.00080 -0.00003 -0.00003 -0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00005 -0.00003 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00009 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00005 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -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 -0.00001 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 0.00001 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 0.00011 -0.00004 0.00012 -0.00004 0.00006 0.00000 0.00005 0.00001 0.00003 0.00003 -0.00013 0.00001 0.00001 -0.00006 -0.00003 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00010 0.00003 0.00000 0.00002 0.00001 0.00003 0.00007 -0.00008 0.00002 0.00003 0.00006 0.00001 0.00001 -0.00036 -0.00035 -0.00004 -0.00005 -0.00001 0.00002 0.00014 0.00009 -0.00016 -0.00014 -0.00001 0.00007 -0.00009 0.00005 0.00001 -0.00003 0.00001 0.00005 -0.00006 0.00004 0.00003 -0.00006 0.00002 0.00004 0.00002 0.00001 -0.00003 -0.00001 -0.00004 0.00005 0.00002 0.00001 -0.00004 0.00012 -0.00007 -0.00006 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00004 0.00002 0.00002 0.00014 -0.00016 0.00002 -0.00020 0.00002 0.00018 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00106 -0.00127 0.00207 0.00231 0.00219 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-0.00004 0.00002 0.00002 -0.00005 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00010 -0.00003 -0.00016 0.00001 0.00027 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00267 -0.00325 0.00522 0.00546 0.00522 0.00318 0.00252 -0.00519 -0.00540 -0.00516 -0.00003 0.00018 0.00028 0.00054 -0.00031 -0.00005 -0.00004 0.00000 0.00012 -0.00019 -0.00015 -0.00004 -0.00001 0.00003 0.00015 -0.00006 -0.00023 0.00016 -0.00001 -0.00018 -0.00035 0.00043 0.00065 0.00025 0.00047 0.00047 0.00069 -0.00011 -0.00002 -0.00015 -0.00005 -0.00016 -0.00006 -0.00041 -0.00040 -0.00023 -0.00023 0.00033 0.00025 0.00016 0.00009 -0.00005 -0.00030 -0.00014 -0.00039 0.00007 0.00014 0.00017 0.00024 -0.00054 0.00011 -0.00055 0.00010 0.00004 0.00007 0.00012 0.00015 0.00004 0.00064 -0.00051 0.00010 0.00056 0.00052 -0.00017 -0.00020 0.00005 0.00001 0.00030 0.00026 0.00016 0.00001 0.00009 -0.00005 0.00003 -0.00006 0.00007 -0.00001 -0.00026 -0.00017 -0.00011 -0.00003 2.68422 2.80750 2.68199 2.81163 2.68679 1.88050 2.35445 2.64341 1.92832 1.92066 3.01864 2.87551 2.87377 2.08896 2.86314 2.08507 2.09426 2.69914 2.67770 2.71276 2.67135 2.63326 2.06381 2.68774 2.07011 2.66802 2.63637 2.69322 2.06467 2.67001 2.07333 2.09145 2.08002 2.66183 2.07439 2.67373 2.06851 2.07168 1.83257 1.82967 1.90682 2.14666 2.08192 2.05385 1.95571 1.88661 1.86100 2.00524 1.89858 1.84845 1.95827 1.88097 1.90159 1.93126 1.91947 1.86966 2.11335 2.07277 2.09579 2.08926 2.11684 2.07709 2.04387 2.12360 2.11523 2.13141 2.07926 2.07248 2.22235 1.92331 2.13719 2.10632 1.90228 2.27370 1.92812 2.23345 2.12119 2.11337 2.09330 2.07652 2.03684 2.12362 2.12273 2.12695 2.06654 2.08969 1.87703 1.90353 1.90325 1.90146 1.90219 1.97397 2.10835 2.08174 2.09309 2.07440 2.10285 2.10593 2.10296 2.08372 2.09651 3.02031 -0.14887 0.23702 -1.82255 2.29730 0.14782 -3.02482 -0.23640 1.82451 -2.29737 0.00417 -3.09669 -0.06328 3.08050 3.12081 -0.01860 1.52441 -0.60598 -2.62902 -2.53174 1.62105 -0.40198 -0.55104 -2.68143 1.57872 1.30373 -1.78360 -0.85833 2.33753 -2.92630 0.26955 1.27554 -1.82013 -2.80939 0.37812 -0.71350 2.47402 1.27971 -1.86315 -2.90198 0.23834 -0.83982 2.30050 -3.09925 0.07567 -0.01263 -3.12089 3.09521 -0.03754 0.00732 -3.12543 -0.01400 3.12543 3.12884 -0.01492 -3.12871 0.00996 0.01162 -3.13290 3.11859 0.00768 -0.05617 3.11611 0.00349 -3.13667 3.13626 -0.00390 0.00046 -3.11242 3.11606 0.00318 -3.11617 0.02399 -0.00870 3.13146 -3.13512 0.00651 0.00862 -3.13294 -0.00156 3.13691 -3.14019 -0.00172 0.00148 -3.14125 -3.14014 0.00031 -0.00510 3.13764 3.13962 -0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000016 0.009271 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.278311e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 14 15 16 17 17 18 18 19 19 20 20 21 12 18 14 18 13 36 13 15 34 35 7 8 13 22 9 23 24 10 11 15 17 12 25 16 26 14 16 19 27 20 28 29 30 21 31 21 32 33 1.4204 1.4858 1.4192 1.4879 1.4218 0.9951 1.2459 1.3988 1.0204 1.0164 1.5973 1.5217 1.5206 1.1055 1.5151 1.1034 1.1082 1.4283 1.417 1.4355 1.4136 1.3935 1.0921 1.4223 1.0954 1.4117 1.3951 1.4252 1.0926 1.4129 1.0971 1.1067 1.1008 1.4086 1.0977 1.4149 1.0946 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 12 14 13 15 15 34 7 7 7 8 8 13 6 6 6 9 9 23 6 6 10 7 7 15 8 8 12 8 8 16 1 1 10 3 3 4 2 2 12 5 5 9 11 11 14 9 9 20 1 1 1 2 2 29 15 15 21 17 17 21 19 19 20 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 18 18 36 34 35 35 8 13 22 13 22 22 9 23 24 23 24 24 10 11 11 15 17 17 12 25 25 16 26 26 10 14 14 4 6 6 12 16 16 9 19 19 14 27 27 20 28 28 2 29 30 29 30 30 21 31 31 21 32 32 20 33 33 105.0349 104.8691 109.243 122.9987 119.2824 117.675 112.057 108.1015 106.6333 114.893 108.7777 105.894 112.1948 107.7745 108.9577 110.6565 109.9707 107.1258 121.0921 118.7547 120.0796 119.7005 121.2923 119.0072 117.1039 121.6739 121.194 122.1186 119.1331 118.7464 127.325 110.2027 122.4537 120.678 108.9889 130.2829 110.4798 127.9595 121.5378 121.0856 119.9359 118.9784 116.702 121.6763 121.6216 121.865 118.403 119.7318 107.5461 109.0701 109.0498 108.955 108.9866 113.0847 120.799 119.2758 119.9251 118.8555 120.4844 120.6598 120.49 119.3881 120.1219 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 12 12 12 18 18 14 14 14 36 36 34 34 35 35 8 8 8 13 13 13 22 22 22 7 7 13 13 22 22 7 7 8 8 22 22 6 6 23 23 24 24 6 6 11 11 6 6 10 10 7 7 17 17 7 7 15 15 8 8 25 25 8 8 26 26 1 1 10 10 2 2 12 12 5 5 9 9 9 9 28 28 15 15 31 31 17 17 32 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 12 12 18 18 18 14 14 18 18 18 13 13 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 17 17 17 17 12 12 12 12 16 16 16 16 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 14 2 29 30 12 16 1 29 30 4 6 9 19 9 19 9 23 24 9 23 24 9 23 24 10 11 10 11 10 11 3 4 3 4 3 4 15 17 15 17 15 17 12 25 12 25 16 26 16 26 5 19 5 19 20 28 20 28 1 14 1 14 14 27 14 27 2 16 2 16 11 27 11 27 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 173.2042 -8.343 13.2814 -104.7374 131.3268 8.2872 -173.4538 -13.2474 104.8458 -131.3337 0.2402 -177.4373 -3.642 176.4688 178.8266 -1.0626 87.3448 -34.7202 -150.6382 -145.0469 92.8881 -23.0299 -31.5715 -153.6365 90.4455 74.7017 -102.1795 -49.1877 133.931 -167.6545 15.4642 73.0586 -104.3228 -160.9806 21.638 -40.9076 141.711 73.3288 -106.7498 -166.2627 13.6587 -48.1092 131.8122 -177.5506 4.359 -0.7103 -178.8007 177.3234 -2.1651 0.4097 -179.0788 -0.7994 179.0908 179.2774 -0.8324 -179.266 0.5626 0.6559 -179.5154 178.713 0.4339 -3.1868 178.5341 0.1975 -179.7223 179.6879 -0.2319 0.0244 -178.3651 178.5663 0.1768 -178.5754 1.3445 -0.489 179.4308 -179.632 0.3722 0.4765 -179.5193 -0.0987 179.7309 -179.9251 -0.0955 0.0832 -179.9772 -179.921 0.0186 -0.2773 179.7836 179.8934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:20,21,17,19,11,16,7,10,18,8,9,6,15,14,12,13,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:36OOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s8;s1s10;s3s4s6;s2s12;s5s9;s11s14;s9;s1s2;s15;s17;s19s20;s6;s7;s7;s10;s11;s16;s17;s18;s18;s19;s20;s21;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373756 0.000000 6.637086 7.565751 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1.597252 0.000000 3.769035 4.206682 3.755796 3.028411 4.605688 1.521697 2.586938 0.000000 6.526664 6.881281 4.002735 4.846959 2.467981 2.583640 1.515127 3.359620 0.000000 2.521827 3.651088 4.484797 3.016817 5.776525 2.569121 3.302493 1.428296 4.321794 0.000000 4.179507 3.763106 4.721583 4.289702 4.983453 2.529434 3.516878 1.417003 3.749884 2.465095 0.000000 1.420394 2.325731 5.817755 4.256376 6.955371 3.818843 4.525480 2.407378 5.324757 1.393497 2.773465 0.000000 5.500551 6.533389 1.421801 1.245943 3.822657 1.520650 2.524458 2.564362 3.789666 3.098332 3.729445 4.432332 0.000000 2.322785 1.419222 6.480692 5.229089 7.209842 4.323012 5.117129 2.802940 5.582629 2.458855 2.398434 1.411692 5.193628 0.000000 7.773750 7.976537 4.022926 5.466892 1.398829 3.269759 2.551765 4.300425 1.435498 5.454349 4.514376 6.494737 4.268585 6.639400 0.000000 3.645093 2.529106 6.053741 5.281582 6.366795 3.857653 4.737456 2.484710 4.926527 2.889236 1.422271 2.449404 4.947832 1.395128 5.782750 0.000000 6.442426 6.569407 5.342987 5.861290 3.742885 3.579682 2.553196 3.844545 1.413607 4.627105 3.961531 5.339772 4.927680 5.431066 2.454987 4.823798 0.000000 1.485751 1.487874 8.064234 6.314042 9.209495 6.113570 6.775232 4.657070 7.458785 3.670282 4.641058 2.306481 6.664435 2.304711 8.658147 3.673174 7.225793 0.000000 8.753251 8.674445 5.386019 6.859671 2.444886 4.562151 3.852621 5.390059 2.464552 6.576858 5.314481 7.468467 5.656481 7.415664 1.425153 6.436229 2.811518 9.501999 0.000000 7.594933 7.402321 6.431615 7.175310 4.254853 4.791721 3.860679 5.035977 2.470497 5.909309 4.857468 6.489519 6.168208 6.358207 2.856175 5.593799 1.412894 8.217607 2.451174 0.000000 8.674795 8.419502 6.436839 7.596184 3.735968 5.183534 4.357310 5.695833 2.842240 6.767616 5.462396 7.465865 6.463311 7.293115 2.463911 6.353881 2.434659 9.306504 1.408571 1.414854 0.000000 5.903883 6.193014 2.450150 3.245273 2.689540 1.105492 2.187281 2.149577 2.595837 3.454212 2.584957 4.553039 2.110743 4.775374 2.820911 4.004608 3.681051 6.778698 4.010247 4.659120 4.782637 0.000000 4.968859 5.989818 3.800036 3.621217 3.981246 2.201041 1.103354 2.633370 2.166205 2.886500 3.671384 4.016002 3.022841 4.766636 3.458761 4.659096 2.657722 6.160468 4.621456 4.063659 4.858140 3.047143 0.000000 6.416396 7.428890 2.588187 3.402802 2.731922 2.220249 1.108230 3.472552 2.161192 4.063821 4.507388 5.378318 2.510577 6.098457 2.773202 5.768426 3.335782 7.639797 4.134573 4.536380 4.842892 2.721694 1.779241 0.000000 2.827706 4.494862 4.279930 2.519473 5.938846 2.813746 3.327273 2.206993 4.599301 1.092103 3.464219 2.170475 2.895472 3.449209 5.743300 3.981052 5.031726 4.204244 6.974134 6.400253 7.250143 3.852989 2.790341 3.837330 0.000000 5.273864 4.681090 4.677114 4.763051 4.433551 2.709063 3.646307 2.172388 3.541956 3.452036 1.095439 3.868825 3.975991 3.391996 3.986393 2.172887 3.842142 5.677021 4.635573 4.517690 4.871399 2.305973 4.069437 4.584877 4.366212 0.000000 4.498754 2.847290 6.877178 6.276053 6.900579 4.730735 5.581419 3.477882 5.542800 3.981772 2.201937 3.446190 5.872976 2.176794 6.259864 1.092560 5.318635 4.222564 6.713748 5.850245 6.529861 4.686732 5.576508 6.630558 5.073585 2.523018 0.000000 5.660269 5.906876 5.707619 5.796472 4.625451 3.732076 2.742358 3.667660 2.162751 4.137649 3.879258 4.702556 5.048328 4.878450 3.443228 4.521307 1.097150 6.449610 3.908648 2.176597 3.431198 4.098879 2.395490 3.611138 4.521434 4.048974 5.099462 0.000000 2.122897 2.123271 8.382804 6.513026 9.790670 6.615666 7.453925 5.185842 8.224819 4.208412 5.171662 2.935226 6.991496 2.933218 9.358603 4.212208 8.115169 1.106698 10.254843 9.132346 10.153150 7.244811 6.912240 8.266571 4.674379 6.181746 4.700860 7.399194 0.000000 2.118211 2.119253 8.915742 7.172669 9.916873 6.901984 7.377019 5.470364 7.993572 4.444695 5.454133 3.122351 7.513021 3.120254 9.261060 4.447652 7.601096 1.100790 10.040188 8.533440 9.716315 7.605746 6.653313 8.247696 4.895203 6.474946 4.909575 6.725995 1.841696 0.000000 9.728111 9.595841 5.787760 7.505020 2.672181 5.314205 4.731995 6.239391 3.458379 7.489321 6.119462 8.410063 6.270256 8.321763 2.183128 7.267608 3.909222 10.462381 1.097706 3.444117 2.175254 4.623332 5.589005 4.870747 7.877188 5.330871 7.478784 5.006354 11.172263 11.041290 0.000000 7.802347 7.460949 7.437223 8.002181 5.349448 5.652832 4.734951 5.681122 3.458957 6.416363 5.395800 6.807971 7.066120 6.579657 3.950764 5.894575 2.182558 8.301968 3.445215 1.094599 2.186194 5.592652 4.748408 5.460606 6.948721 5.141899 6.050425 2.512327 9.275319 8.490946 4.350654 0.000000 9.605351 9.187105 7.450507 8.672255 4.611204 6.243350 5.453518 6.704791 3.938480 7.786514 6.347242 8.408200 7.526750 8.129732 3.451373 7.139709 3.432671 10.148902 2.168276 2.181837 1.096275 5.780088 5.935350 5.915694 8.308932 5.691839 7.185988 4.343692 11.009050 10.518226 2.494152 2.523199 0.000000 7.794081 8.362813 2.146537 4.143917 1.020395 2.741095 2.591249 4.207154 2.722272 5.280161 4.812065 6.546067 2.952116 6.948494 2.133697 6.229054 4.121268 8.839175 3.387282 4.894272 4.588516 2.302013 3.670106 2.223851 5.321442 4.415947 6.878210 4.834561 9.352197 9.592172 3.691053 5.975368 5.530606 0.000000 9.204829 9.469683 3.766246 5.847999 1.016351 4.201401 3.926983 5.511944 3.380930 6.730025 5.775366 7.890045 4.636067 8.074140 2.092951 7.146593 4.545674 10.129363 2.630401 4.825161 4.032601 3.487128 4.994043 3.684953 6.910130 5.104565 7.592093 5.502576 10.684210 10.857396 2.419024 5.904228 4.730822 1.742851 0.000000 7.363720 8.470942 0.995132 2.389123 3.975780 3.269183 3.857245 4.514026 4.934865 5.052239 5.546756 6.376027 1.986057 7.140866 4.943540 6.821547 6.270765 8.555218 6.296616 7.382542 7.380776 3.406291 4.529266 3.295193 4.692036 5.567741 7.673558 6.587191 8.788676 9.421355 6.639695 8.385405 8.388029 2.960362 4.480443 0.000000 0.4682953 0.1930797 0.1500990 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10724 LenP2D= 34614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.09D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.733959075204 -972.762343373466 -0.028384298262 -972.997545158017 -0.235201784551 -973.008327325402 -0.010782167385 -973.091815626743 -0.083488301341 -973.095234858672 -0.003419231929 -973.095909439560 -0.000674580888 -973.096019254587 -0.000109815028 -973.096026740116 -0.000007485529 -973.096189084520 -0.000162344404 -973.096189213027 -0.000000128507 -973.096189558188 -0.000000345161 -973.096189807698 -0.000000249510 -973.096189825653 -0.000000017955 -973.096189827813 -0.000000002161 -973.096189827952 -0.000000000139 -973.096189827964 -0.000000000012 -973.096189827989 -0.000000000025 -973.096189828 18 9.694503717285e+02 -5.497054761090e+03 1.942173189457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14879325e-01 3.07182793e-01 6.10991210e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006448308 0.010460241 -0.011822735 0.010916021 -0.012089172 0.006654639 -0.026794060 0.004221446 0.017466632 0.046915946 0.034460032 -0.041301512 0.010120163 -0.005923003 0.003029749 0.003926961 0.003284071 0.016562325 -0.008254514 0.000942659 -0.019812319 -0.005173964 0.007246668 0.000297309 0.001202944 0.000605261 -0.006321663 -0.004380151 0.005039407 -0.005504440 -0.002561909 -0.007931742 0.008412608 -0.001461343 -0.016059419 0.014035251 -0.031521431 -0.028362448 0.032145436 -0.005464952 0.014881247 -0.011128703 -0.008281367 0.012511516 -0.000523300 -0.004603308 -0.004440175 0.005030947 0.004676392 -0.004183223 -0.001265303 0.006229303 -0.000261706 -0.001945680 -0.001049959 0.002710122 -0.000018857 0.003508914 -0.011846134 -0.001015621 -0.006612363 -0.008227590 0.004046621 0.006632988 0.004806319 -0.013905443 -0.001489996 0.000920928 0.005595343 -0.000955167 0.000480984 0.003010315 0.000621670 -0.000662229 0.000842907 -0.003039762 0.000647245 0.001259860 0.001269077 -0.003262532 0.002394976 0.003388905 0.000228092 -0.002042848 0.007244267 -0.001005159 -0.002858098 0.007699901 -0.000009469 -0.001736413 -0.005929465 0.002809030 0.002430521 0.001323220 -0.005742431 -0.000635735 -0.002876240 -0.002973641 0.001466625 0.006309858 0.006964792 -0.002719484 -0.011240057 -0.000116556 0.002931902 0.003255170 -0.000123431 -0.003055813 0.046915946 0.011029754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -973.113113640880 -973.113256141572 -0.000142500692 -973.113255044268 0.000001097304 -973.113329110676 -0.000074066408 -973.113327561380 0.000001549296 -973.113329754933 -0.000002193553 -973.113329770406 -0.000000015473 -973.113329782844 -0.000000012438 -973.113329783532 -0.000000000688 -973.113329783686 -0.000000000154 -973.113329783675 0.000000000011 -973.113329784 11 9.684731363164e+02 -5.472935798140e+03 1.930835606964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.825685 -18.809624 -18.808804 -18.782412 -14.000062 -10.050255 -10.016368 -9.968609 -9.968205 -9.944063 -9.937737 -9.922319 -9.915687 -9.914722 -9.911378 -9.908939 -9.902946 -9.896371 -9.894563 -9.892849 -9.886241 -1.028512 -1.026908 -0.950604 -0.943104 -0.835477 -0.793004 -0.758152 -0.743156 -0.693345 -0.687476 -0.669342 -0.652096 -0.619104 -0.607422 -0.573305 -0.564978 -0.545688 -0.535685 -0.523843 -0.475496 -0.472663 -0.466050 -0.463681 -0.460572 -0.448667 -0.440025 -0.424487 -0.421231 -0.409178 -0.398833 -0.394355 -0.387597 -0.374834 -0.370608 -0.364428 -0.357781 -0.350699 -0.348629 -0.340306 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0.715156 0.723058 0.736465 0.751689 0.758131 0.791511 0.806148 0.813285 0.819054 0.825758 0.829420 0.838617 0.853526 0.882644 0.900991 0.916345 0.923693 0.931984 0.942754 0.960033 0.978068 0.981348 1.002710 1.015332 1.030479 1.049003 1.054014 1.075333 1.082413 1.095007 1.130482 1.146017 1.165135 1.188098 1.196346 1.202021 1.215785 1.249803 1.284689 1.326605 1.363180 1.381415 1.423022 1.441774 1.457960 1.512528 1.590262 1.687130 1.746421 1.757493 22.276453 22.347843 22.440525 22.462076 22.537589 22.554288 22.569241 22.596434 22.622273 22.658148 22.678908 22.688681 22.711692 22.724973 22.782596 22.794865 31.521024 41.445872 41.519968 41.531342 41.546191 29.116472 29.116441 29.116414 29.116730 22.046579 15.956872 15.959614 15.953754 15.953680 15.956476 15.955534 15.955449 15.956400 15.954952 15.953570 15.955159 15.954764 15.956200 15.955003 15.954904 15.956028 2.510791 2.305167 2.859984 2.815417 1.808862 1.538748 1.567247 1.530423 1.653024 1.675256 1.673724 1.682160 1.771538 1.655409 1.786306 1.603433 1.410637 1.785305 1.507149 1.340385 1.556465 1.443968 1.298836 1.366899 1.630055 1.599405 2.029669 1.525238 1.420307 1.291405 1.369974 1.526013 1.364410 1.570128 1.841999 1.375860 1.350637 1.605706 1.530997 1.293379 2.202380 1.467229 1.719205 2.215837 1.478979 1.905320 1.871490 1.441645 1.230641 2.380586 1.442742 1.216813 1.922781 1.467611 2.276420 1.559229 1.637440 1.482071 1.540287 1.636594 2.069231 2.389053 1.885253 1.369617 1.406858 1.741461 1.648924 1.318353 1.376222 1.629387 1.870583 1.459746 1.412758 1.434497 1.151647 1.422508 1.266842 1.717225 1.490454 1.664498 1.493440 1.663364 1.958290 1.826907 1.541198 1.505596 1.640390 1.655053 1.055670 1.238166 1.292128 1.670028 1.808412 1.376385 1.216122 1.522911 1.581717 1.704325 1.400264 1.478569 1.540782 1.410369 1.730836 1.513314 1.451966 1.637560 1.617166 1.603414 1.730937 2.127362 2.335850 1.867502 2.209221 1.958108 1.914328 1.876221 2.128987 2.069865 1.786624 1.788555 1.831475 1.775373 1.985862 1.881491 2.068549 2.319803 2.823751 2.109626 2.058200 1.979570 2.087613 1.754847 2.049545 1.997080 2.030051 1.909287 2.271467 2.387586 2.895403 2.953527 2.250804 3.084322 2.106996 2.329714 2.332303 2.101181 2.270625 2.640406 2.532516 2.512109 2.473778 2.487077 2.547448 2.748694 2.493314 2.737148 2.653420 2.652886 2.623146 2.697169 2.608344 2.827328 2.926207 2.905233 2.861068 2.966562 2.883827 2.828527 2.884441 2.900848 2.880610 2.966049 2.932946 2.947604 3.015365 2.768543 2.801944 2.816105 2.730668 2.997972 2.680349 2.924004 2.728623 2.627788 2.704752 2.961910 2.882417 2.826877 2.830710 2.976221 3.086525 3.274971 2.907519 3.294021 4.887664 5.177600 5.336690 5.531875 57.409369 57.406708 57.400773 57.391096 57.409388 57.409622 57.405048 57.405496 57.404359 57.402937 57.390372 57.388622 57.398929 57.400081 57.385054 57.382534 80.070030 105.852805 105.842058 105.844617 105.838558 9.684731363164D+02 PT9386S 2018-03-25T16:35:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.249512 -0.248084 -0.452183 -0.191128 -0.661021 -0.328902 -0.674382 0.538896 0.421861 -0.484303 -0.440391 0.174618 0.142688 0.151687 0.179710 -0.353066 -0.391367 -0.219567 -0.407957 -0.278812 -0.223082 0.281741 0.259897 0.251378 0.301781 0.243624 0.257980 0.235971 0.238533 0.238285 0.222142 0.229557 0.225180 0.346113 0.282504 0.379611 0.00000 -10.05026 -10.01637 -9.96861 -9.96821 -9.94406 -9.93774 -9.92232 -9.91569 -9.91472 -9.91138 -9.90894 -9.90295 -9.89637 -9.89456 -9.89285 -9.88624 -1.02851 -1.02691 -0.95060 -0.94310 -0.83548 -0.79300 -0.75815 -0.74316 -0.69335 -0.68748 -0.66934 -0.65210 -0.61910 -0.60742 -0.57331 -0.56498 -0.54569 -0.53568 -0.52384 -0.47550 -0.47266 -0.46605 -0.46368 -0.46057 -0.44867 -0.44003 -0.42449 -0.42123 -0.40918 -0.39883 -0.39435 -0.38760 -0.37483 -0.37061 -0.36443 -0.35778 -0.35070 -0.34863 -0.34031 -0.32546 -0.32307 -0.31741 -0.30938 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0.94275 0.96003 0.97807 0.98135 1.00271 1.01533 1.03048 1.04900 1.05401 1.07533 1.08241 1.09501 1.13048 1.14602 1.16514 1.18810 1.19635 1.20202 1.21578 1.24980 1.28469 1.32660 1.36318 1.38141 1.42302 1.44177 1.45796 1.51253 1.59026 1.68713 1.74642 1.75749 22.27645 22.34784 22.44053 22.46208 22.53759 22.55429 22.56924 22.59643 22.62227 22.65815 22.67891 22.68868 22.71169 22.72497 22.78260 22.79486 31.52102 41.44587 41.51997 41.53134 41.54619 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82568 -18.80962 -18.80880 -18.78241 -14.00006 -10.05026 -10.01637 -9.96861 -9.96821 -9.94406 -9.93774 -9.92232 -9.91569 -9.91472 -9.91138 -9.90894 -9.90295 -9.89637 -9.89456 -9.89285 -9.88624 -1.02851 -1.02691 -0.95060 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0.15850 1.17436 0.81397 0.74961 0.40529 0.87038 0.84903 0.87053 -0.18324 0.02043 -0.14151 1.17431 0.81399 0.74713 0.36612 0.85954 0.90503 0.84367 -0.07670 -0.12808 0.07098 1.17429 0.81401 0.74374 0.57019 0.88214 0.86773 0.89403 0.10425 0.19715 0.24112 1.17437 0.81407 0.74949 0.56766 0.90323 0.83873 0.87220 0.16952 0.16745 0.18299 1.17438 0.81389 0.77068 0.32413 0.83822 0.90204 0.82325 0.00510 0.08159 0.08052 1.17473 0.81379 0.80953 0.27078 0.77129 0.91870 0.71452 0.07778 0.12652 0.16938 1.17438 0.81394 0.77143 0.33145 0.79261 0.84450 0.92556 -0.01194 0.13940 0.05966 1.17442 0.81393 0.76232 0.37467 0.88644 0.84525 0.82822 -0.01919 -0.04006 0.10386 1.17432 0.81414 0.74639 0.53867 0.88490 0.87019 0.87985 0.05262 0.20571 0.16961 1.17441 0.81403 0.75360 0.55429 0.87818 0.91441 0.81508 0.21314 0.03345 0.24847 1.17462 0.81398 0.77692 0.61946 0.83290 0.85208 0.80744 0.06422 0.14261 0.12099 1.17431 0.81412 0.74369 0.54109 0.88115 0.90609 0.84684 0.19332 0.08320 0.23997 1.17436 0.81421 0.74848 0.51799 0.86675 0.92624 0.82747 0.08241 0.13814 0.18165 1.17443 0.81415 0.75579 0.52602 0.87058 0.92273 0.80698 0.10425 0.07402 0.16686 0.51040 0.20128 0.51370 0.22945 0.51189 0.24660 0.50820 0.21130 0.51499 0.24841 0.51115 0.23699 0.51648 0.25529 0.51425 0.25381 0.51482 0.24527 0.51547 0.27425 0.51622 0.25957 0.51666 0.26363 0.48420 0.13724 0.49733 0.20620 0.46999 0.14446 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 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.266668 -0.262543 -0.462700 -0.207632 -0.730229 -0.348415 -0.669527 0.571144 0.424024 -0.488653 -0.439699 0.186202 0.152985 0.159014 0.270140 -0.336397 -0.399046 -0.205221 -0.423777 -0.277708 -0.215807 0.288318 0.256851 0.241508 0.280507 0.236604 0.251863 0.228230 0.231933 0.239919 0.210284 0.224211 0.219712 0.378557 0.296470 0.385547 0.00000 -5.92651386e-01 5.23098013e-01 4.27490975e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5064 1.3296 1.0866 2.2842 -106.4788 -116.6671 -121.6371 -12.9879 -8.0927 2.2651 8.4489 -1.7395 -6.7094 -12.9879 -8.0927 2.2651 66.6108 25.6831 11.0084 -55.1682 15.1818 25.8658 -0.1235 -2.0850 5.9380 14.5545 -5368.5806 -2068.1807 -586.7378 -205.1614 -240.4395 -247.9099 85.7028 114.8441 25.4868 -1387.0276 -1169.7867 -489.4787 66.3368 17.8561 -77.7056 0 -973.1133298 6.13E-9 2.351E-5 6.2815463,-1.2932566,-4.9882898,-9.6561793,-6.0166945,1.6840527 C01 [X(C16H15N1O4)] -0.5926514 0.523098 0.427491 @ 0.000013478 0.000002385 -0.000032718 -0.000005321 -0.000031439 0.000019054 -0.000007793 0.000022826 0.000003155 0.000000118 -0.000032009 -0.000003033 -0.000002900 -0.000019951 0.000008482 0.000051916 0.000009120 0.000079382 -0.000057243 -0.000040627 -0.000019381 -0.000030101 -0.000018543 0.000028878 0.000006967 0.000009624 -0.000018534 0.000019802 -0.000003910 0.000003401 0.000003814 0.000020891 -0.000022430 0.000014458 0.000055247 -0.000072314 0.000031265 0.000053056 -0.000010117 0.000053094 -0.000063540 0.000054147 0.000005109 0.000025831 0.000031711 0.000012679 0.000002408 -0.000010370 0.000007186 0.000010721 -0.000011926 -0.000072847 0.000017504 -0.000006980 -0.000012326 -0.000016961 -0.000007051 0.000012197 -0.000010186 -0.000007048 -0.000013863 0.000010400 0.000014767 0.000012087 -0.000017675 -0.000039883 0.000007247 -0.000002749 -0.000001275 0.000005176 0.000009830 -0.000001727 -0.000002233 0.000007372 -0.000012417 -0.000006083 -0.000009614 0.000005008 -0.000002928 -0.000010673 0.000005409 0.000008565 -0.000001736 -0.000002972 -0.000015746 0.000001699 0.000005666 -0.000011505 0.000003962 -0.000000747 -0.000009200 0.000005876 0.000007504 0.000000217 -0.000002816 -0.000003967 -0.000007427 -0.000003320 0.000002466 0.000016024 0.000023329 -0.000006686 -0.000018222 0.000005106 0.000015712 -0.000005663 -0.000011435 0.000006831 270.17549999999983 AuxInfo=1/0/N:20,21,17,19,11,16,7,10,18,8,9,6,15,14,12,13,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:36OOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s8;s1s10;s3s4s6;s2s12;s5s9;s11s14;s9;s1s2;s15;s17;s19s20;s6;s7;s7;s10;s11;s16;s17;s18;s18;s19;s20;s21;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000278260 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:20,21,17,19,11,16,7,10,18,8,9,6,15,14,12,13,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:36OOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s8;s1s10;s3s4s6;s2s12;s5s9;s11s14;s9;s1s2;s15;s17;s19s20;s6;s7;s7;s10;s11;s16;s17;s18;s18;s19;s20;s21;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6942.inp" -scrdir="/scratch/" chk=000278260-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 000278260 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000195 0.000052 0.085580 0.028822 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.728051e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.5137298362 240 564 240 75 75 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 36 36 36 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 0 270.17549999999983 AuxInfo=1/0/N:20,21,17,19,11,16,7,10,18,8,9,6,15,14,12,13,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:36OOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s8;s1s10;s3s4s6;s2s12;s5s9;s11s14;s9;s1s2;s15;s17;s19s20;s6;s7;s7;s10;s11;s16;s17;s18;s18;s19;s20;s21;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398771 0.000000 6.918402 7.853997 0.000000 5.079418 6.438995 2.319819 0.000000 8.246368 8.607366 3.149148 5.046340 0.000000 5.083704 5.726985 2.396016 2.512919 3.278111 0.000000 5.650408 6.449820 3.011819 3.448015 2.910883 1.597251 0.000000 3.769034 4.206682 3.755796 3.028411 4.605688 1.521698 2.586938 0.000000 6.526664 6.881281 4.002736 4.846960 2.467981 2.583640 1.515128 3.359621 0.000000 2.521828 3.651088 4.484797 3.016818 5.776525 2.569121 3.302493 1.428295 4.321794 0.000000 4.179507 3.763106 4.721583 4.289702 4.983454 2.529434 3.516879 1.417004 3.749885 2.465095 0.000000 1.420394 2.325731 5.817755 4.256376 6.955371 3.818843 4.525480 2.407378 5.324757 1.393497 2.773465 0.000000 5.500551 6.533389 1.421801 1.245944 3.822657 1.520649 2.524458 2.564361 3.789666 3.098332 3.729445 4.432332 0.000000 2.322785 1.419222 6.480692 5.229089 7.209842 4.323012 5.117129 2.802940 5.582629 2.458855 2.398433 1.411691 5.193628 0.000000 7.773750 7.976537 4.022926 5.466892 1.398829 3.269758 2.551764 4.300425 1.435498 5.454349 4.514376 6.494737 4.268585 6.639399 0.000000 3.645092 2.529106 6.053741 5.281582 6.366796 3.857654 4.737457 2.484711 4.926527 2.889236 1.422272 2.449403 4.947832 1.395127 5.782750 0.000000 6.442425 6.569408 5.342987 5.861291 3.742885 3.579682 2.553197 3.844545 1.413607 4.627105 3.961532 5.339771 4.927680 5.431066 2.454987 4.823798 0.000000 1.485752 1.487873 8.064235 6.314043 9.209496 6.113571 6.775233 4.657070 7.458785 3.670282 4.641058 2.306482 6.664435 2.304711 8.658147 3.673174 7.225793 0.000000 8.753251 8.674446 5.386019 6.859672 2.444885 4.562151 3.852621 5.390059 2.464552 6.576858 5.314482 7.468467 5.656480 7.415664 1.425153 6.436230 2.811518 9.501999 0.000000 7.594933 7.402321 6.431615 7.175310 4.254853 4.791720 3.860679 5.035977 2.470496 5.909308 4.857468 6.489519 6.168207 6.358206 2.856174 5.593799 1.412893 8.217607 2.451174 0.000000 8.674794 8.419502 6.436838 7.596184 3.735967 5.183534 4.357309 5.695833 2.842239 6.767615 5.462396 7.465864 6.463311 7.293114 2.463911 6.353881 2.434658 9.306503 1.408571 1.414854 0.000000 5.903883 6.193014 2.450150 3.245273 2.689540 1.105492 2.187282 2.149578 2.595838 3.454212 2.584957 4.553039 2.110743 4.775374 2.820911 4.004609 3.681052 6.778699 4.010247 4.659120 4.782637 0.000000 4.968859 5.989818 3.800036 3.621217 3.981247 2.201041 1.103354 2.633370 2.166206 2.886499 3.671385 4.016002 3.022841 4.766636 3.458761 4.659096 2.657722 6.160468 4.621457 4.063659 4.858140 3.047144 0.000000 6.416396 7.428890 2.588187 3.402802 2.731923 2.220249 1.108229 3.472552 2.161192 4.063820 4.507388 5.378318 2.510576 6.098457 2.773202 5.768427 3.335782 7.639797 4.134573 4.536380 4.842893 2.721694 1.779241 0.000000 2.827706 4.494862 4.279930 2.519473 5.938847 2.813746 3.327274 2.206993 4.599301 1.092103 3.464219 2.170476 2.895472 3.449209 5.743300 3.981052 5.031726 4.204245 6.974135 6.400253 7.250143 3.852989 2.790341 3.837329 0.000000 5.273865 4.681091 4.677114 4.763052 4.433551 2.709063 3.646307 2.172389 3.541957 3.452037 1.095439 3.868825 3.975991 3.391997 3.986393 2.172888 3.842142 5.677021 4.635573 4.517690 4.871398 2.305974 4.069437 4.584878 4.366213 0.000000 4.498754 2.847291 6.877178 6.276053 6.900579 4.730735 5.581420 3.477882 5.542801 3.981772 2.201937 3.446190 5.872976 2.176793 6.259864 1.092560 5.318635 4.222563 6.713749 5.850246 6.529860 4.686732 5.576508 6.630558 5.073585 2.523018 0.000000 5.660269 5.906876 5.707619 5.796473 4.625452 3.732076 2.742359 3.667661 2.162750 4.137648 3.879258 4.702555 5.048328 4.878450 3.443227 4.521307 1.097149 6.449610 3.908648 2.176596 3.431197 4.098880 2.395491 3.611138 4.521435 4.048974 5.099462 0.000000 2.122897 2.123270 8.382804 6.513026 9.790670 6.615666 7.453926 5.185842 8.224819 4.208412 5.171662 2.935226 6.991495 2.933218 9.358602 4.212208 8.115169 1.106697 10.254843 9.132345 10.153150 7.244812 6.912240 8.266571 4.674379 6.181747 4.700860 7.399194 0.000000 2.118211 2.119253 8.915742 7.172669 9.916874 6.901984 7.377020 5.470364 7.993572 4.444695 5.454133 3.122351 7.513021 3.120254 9.261060 4.447652 7.601096 1.100790 10.040189 8.533440 9.716315 7.605747 6.653313 8.247696 4.895203 6.474947 4.909575 6.725995 1.841695 0.000000 9.728110 9.595841 5.787760 7.505021 2.672181 5.314205 4.731994 6.239391 3.458379 7.489320 6.119462 8.410062 6.270255 8.321762 2.183128 7.267608 3.909222 10.462381 1.097705 3.444117 2.175253 4.623332 5.589005 4.870748 7.877188 5.330871 7.478784 5.006353 11.172263 11.041290 0.000000 7.802347 7.460950 7.437223 8.002182 5.349448 5.652832 4.734952 5.681122 3.458957 6.416363 5.395801 6.807970 7.066120 6.579657 3.950764 5.894575 2.182558 8.301968 3.445216 1.094599 2.186195 5.592653 4.748409 5.460607 6.948722 5.141899 6.050425 2.512327 9.275319 8.490947 4.350654 0.000000 9.605350 9.187105 7.450506 8.672255 4.611203 6.243350 5.453517 6.704791 3.938479 7.786513 6.347242 8.408199 7.526750 8.129731 3.451373 7.139710 3.432670 10.148902 2.168276 2.181837 1.096275 5.780088 5.935350 5.915694 8.308931 5.691838 7.185988 4.343692 11.009050 10.518226 2.494151 2.523199 0.000000 7.794082 8.362814 2.146537 4.143918 1.020395 2.741096 2.591249 4.207155 2.722273 5.280161 4.812066 6.546067 2.952116 6.948495 2.133698 6.229055 4.121269 8.839176 3.387282 4.894272 4.588516 2.302013 3.670107 2.223852 5.321442 4.415947 6.878211 4.834561 9.352198 9.592173 3.691053 5.975369 5.530606 0.000000 9.204829 9.469683 3.766246 5.847998 1.016351 4.201400 3.926982 5.511944 3.380930 6.730024 5.775366 7.890044 4.636067 8.074140 2.092950 7.146593 4.545674 10.129363 2.630401 4.825161 4.032601 3.487128 4.994042 3.684953 6.910129 5.104565 7.592093 5.502576 10.684210 10.857395 2.419024 5.904228 4.730822 1.742850 0.000000 7.363720 8.470942 0.995131 2.389123 3.975780 3.269183 3.857245 4.514026 4.934865 5.052239 5.546756 6.376028 1.986057 7.140866 4.943540 6.821548 6.270765 8.555218 6.296615 7.382541 7.380776 3.406291 4.529266 3.295193 4.692036 5.567740 7.673558 6.587191 8.788676 9.421355 6.639694 8.385405 8.388028 2.960362 4.480442 0.000000 C16H15NO4 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 0 270.17549999999983 AuxInfo=1/0/N:20,21,17,19,11,16,7,10,18,8,9,6,15,14,12,13,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:36OOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s8;s1s10;s3s4s6;s2s12;s5s9;s11s14;s9;s1s2;s15;s17;s19s20;s6;s7;s7;s10;s11;s16;s17;s18;s18;s19;s20;s21;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4682953 0.1930797 0.1500990 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= 12246 NPrTT= 63321 LenC2= 10724 LenP2D= 34614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.09D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.763953333619 -972.748738275935 0.015215057684 -972.985687932431 -0.236949656496 -972.933482771215 0.052205161216 -973.096947258078 -0.163464486863 -973.111538362235 -0.014591104157 -973.113053344140 -0.001514981905 -973.113375836444 -0.000322492304 -973.113391898981 -0.000016062537 -973.113311505855 0.000080393127 -973.113310438075 0.000001067780 -973.113312210980 -0.000001772904 -973.113312311618 -0.000000100638 -973.113312372811 -0.000000061193 -973.113312383007 -0.000000010196 -973.113312383252 -0.000000000245 -973.113312383307 -0.000000000055 -973.113312383338 -0.000000000031 -973.113312383 18 9.684732413910e+02 -5.472936143900e+03 1.930835860290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207027. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.55D+02 1.07D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.56D+02 2.68D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 8.90D-01 1.07D-01. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.21D-03 3.58D-03. 84 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.36D-07 3.00D-05. 14 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.36D-11 4.73D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 3.17D-15 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 533 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.424 -5.044 200.624 -30.442 -6.084 127.678 429.957 -23.564 392.622 -94.349 -28.464 255.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3200.200S 2018-03-25T16:48:44.000+02:00 -18.82568 -18.80962 -18.80881 -18.78241 -14.00005 -10.05025 -10.01637 -9.96861 -9.96821 -9.94406 -9.93774 -9.92233 -9.91569 -9.91472 -9.91137 -9.90894 -9.90294 -9.89636 -9.89456 -9.89284 -9.88624 -1.02851 -1.02691 -0.95060 -0.94310 -0.83547 -0.79300 -0.75815 -0.74315 -0.69334 -0.68748 -0.66934 -0.65209 -0.61910 -0.60742 -0.57331 -0.56498 -0.54568 -0.53568 -0.52384 -0.47550 -0.47266 -0.46605 -0.46368 -0.46057 -0.44867 -0.44002 -0.42448 -0.42123 -0.40917 -0.39884 -0.39435 -0.38760 -0.37483 -0.37061 -0.36443 -0.35778 -0.35070 -0.34863 -0.34030 -0.32546 -0.32307 -0.31740 -0.30938 -0.30609 -0.30160 -0.29285 -0.28992 -0.27200 -0.26396 -0.24654 -0.22092 -0.21129 -0.18420 -0.16680 -0.06701 -0.04002 -0.03112 -0.02468 -0.01074 0.02240 0.02931 0.05321 0.06799 0.07389 0.08834 0.09301 0.09815 0.10357 0.11195 0.12095 0.12294 0.12996 0.13237 0.14135 0.14486 0.14962 0.15176 0.16419 0.16676 0.17907 0.18313 0.19285 0.19847 0.20872 0.21312 0.21514 0.22737 0.23299 0.23704 0.24367 0.24612 0.24665 0.26695 0.27141 0.28045 0.28127 0.28332 0.29689 0.29761 0.30712 0.31568 0.33078 0.33535 0.33927 0.34502 0.35176 0.35518 0.36230 0.36667 0.37436 0.37690 0.38150 0.38948 0.39332 0.39839 0.40161 0.40641 0.40879 0.41843 0.42478 0.42761 0.43345 0.43676 0.43988 0.44907 0.46604 0.47418 0.49368 0.49602 0.50044 0.51327 0.52067 0.53153 0.53927 0.54580 0.57013 0.58184 0.60298 0.61541 0.61661 0.62384 0.63294 0.64397 0.64756 0.65337 0.66903 0.67247 0.70341 0.71512 0.72303 0.73644 0.75167 0.75812 0.79152 0.80615 0.81329 0.81906 0.82576 0.82944 0.83861 0.85353 0.88266 0.90099 0.91634 0.92369 0.93198 0.94275 0.96003 0.97807 0.98134 1.00271 1.01533 1.03048 1.04900 1.05402 1.07535 1.08242 1.09501 1.13048 1.14601 1.16513 1.18809 1.19634 1.20202 1.21578 1.24980 1.28469 1.32662 1.36317 1.38139 1.42303 1.44179 1.45796 1.51255 1.59027 1.68712 1.74641 1.75749 22.27645 22.34785 22.44053 22.46208 22.53759 22.55429 22.56924 22.59644 22.62227 22.65815 22.67891 22.68868 22.71169 22.72498 22.78260 22.79487 31.52103 41.44588 41.51997 41.53134 41.54619 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 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.266675 -0.262542 -0.462696 -0.207637 -0.730222 -0.348496 -0.669593 0.570841 0.424181 -0.488696 -0.439425 0.186242 0.152982 0.159033 0.270036 -0.336401 -0.399055 -0.205176 -0.423699 -0.277681 -0.215829 0.288362 0.256875 0.241535 0.280520 0.236562 0.251866 0.228211 0.231934 0.239905 0.210268 0.224199 0.219710 0.378543 0.296465 0.385553 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 O O O O N C C C C C C C C C C C C C C C C -0.266675 -0.262542 -0.077143 -0.207637 -0.055214 -0.060134 -0.171182 0.570841 0.424181 -0.208176 -0.202863 0.186242 0.152982 0.159033 0.270036 -0.084535 -0.170845 0.266663 -0.213431 -0.053482 0.003881 0.00000 -5.97810310e-01 5.20778529e-01 4.22936067e-01 2.44423893e+02 -5.04365294e+00 2.00624025e+02 -3.04418187e+01 -6.08361096e+00 1.27677562e+02 -5.8010 -4.9299 -0.0010 -0.0008 -0.0006 4.1108 17.3174 28.6997 39.4170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0723 28.5770 39.4042 49.2052 70.4908 91.7275 102.7923 131.1720 160.6445 164.9888 203.5706 239.1331 281.9393 300.3707 318.8318 345.7196 376.0540 406.5157 416.8348 422.1788 435.1602 463.0289 520.1815 528.0109 538.3212 562.8375 580.2376 585.9157 600.1423 617.2099 633.7875 676.3892 682.7388 720.5934 733.1706 749.6104 752.8239 768.5228 786.2246 808.6154 835.8081 839.7013 848.8241 870.9100 886.2955 906.1277 925.3491 933.6016 947.9537 966.8727 967.1191 977.3349 1015.0839 1029.8949 1053.0834 1065.6282 1070.7999 1125.7960 1128.4029 1130.8269 1170.9261 1174.3707 1196.0427 1206.8300 1225.2437 1245.0854 1263.4641 1277.3277 1297.5280 1315.0116 1316.7922 1348.4476 1365.2445 1393.0331 1417.5222 1441.9678 1451.4062 1472.6710 1478.2335 1486.2188 1499.1660 1587.1660 1612.5284 1621.7941 1631.4520 1668.4193 1678.5844 2980.3021 2996.8153 3022.8938 3064.8119 3106.6430 3110.4298 3119.4544 3136.8768 3141.7959 3163.1249 3181.9569 3186.5845 3508.6362 3517.5905 3663.6986 5.2692 5.7189 6.2745 7.1249 3.4164 3.6101 5.3818 6.0928 5.2561 6.2242 5.5696 5.8081 5.8549 7.5129 3.9227 3.4161 3.8094 1.1650 3.1554 3.1949 3.3862 3.3157 3.9158 4.3020 1.5374 2.2221 1.9964 4.9582 3.4986 2.7153 4.9520 8.4523 4.3053 3.9718 3.0086 4.1268 1.4371 5.5259 5.1367 1.4484 5.3561 3.0510 1.8465 1.7414 2.7083 4.3488 1.4714 1.7103 2.7434 1.3977 2.8820 4.6723 1.9211 2.3608 2.0742 2.7735 1.4997 1.2363 1.2343 1.3986 1.0897 1.2040 1.5194 2.5206 1.4379 2.3618 1.6328 1.4216 1.4168 1.7881 1.5032 2.3508 1.3352 6.2733 2.5531 4.2535 2.4232 1.2789 1.6137 1.5825 2.8609 6.5610 7.7261 6.0290 8.2502 1.1882 7.1637 1.0648 1.0611 1.0836 1.0975 1.1100 1.0867 1.0890 1.0931 1.0901 1.0998 1.0952 1.0936 1.0495 1.0641 1.1008 0.0009 0.0028 0.0057 0.0102 0.0100 0.0179 0.0335 0.0618 0.0799 0.0998 0.1360 0.1957 0.2742 0.3994 0.2349 0.2406 0.3174 0.1134 0.3230 0.3355 0.3778 0.4188 0.6243 0.7066 0.2625 0.4148 0.3960 1.0029 0.7424 0.6094 1.1720 2.2783 1.1824 1.2151 0.9528 1.3663 0.4799 1.9229 1.8708 0.5580 2.2045 1.2675 0.7839 0.7782 1.2535 2.1038 0.7423 0.8783 1.4525 0.7699 1.5882 2.6295 1.1663 1.4754 1.3553 1.8556 1.0131 0.9232 0.9260 1.0537 0.8802 0.9783 1.2806 2.1629 1.2718 2.1572 1.5357 1.3665 1.4054 1.8218 1.5357 2.5185 1.4663 7.1725 3.0226 5.2108 3.0076 1.6342 2.0775 2.0594 3.7883 9.7380 11.8365 9.3430 12.9378 1.9488 11.8926 5.5721 5.6149 5.8338 6.0739 6.3118 6.1946 6.2436 6.3371 6.3400 6.4835 6.5332 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