Gaussian 09 GINC-KIMIK2064 CBGUSER 000179647 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.12019999999984 0 1 AuxInfo=1/0/N:19,18,17,14,16,15,12,10,9,11,13,8,7,6,4,3,5,2,1/CRV:1.3,2.2,5.3,12.1/rA:36OOOOOOON1CCCCCCCC3CC2C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s7s16;s8s15;s16;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s15;s6;s17;s17;s19;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10470.inp" -scrdir="/scratch/" chk=000179647.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 000179647 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 16 16 16 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 19 19 12 13 13 15 9 27 10 28 11 29 14 31 17 36 18 10 11 20 12 21 13 22 14 23 24 25 26 16 18 30 17 19 32 33 34 35 1.4465 1.4442 1.4239 1.4617 1.4334 0.9864 1.4312 0.9881 1.4321 0.9861 1.4238 0.994 1.4301 0.9994 1.1536 1.5466 1.5448 1.116 1.5438 1.1146 1.5454 1.1146 1.539 1.1133 1.1058 1.1042 1.1109 1.5135 1.4701 1.1276 1.5117 1.3326 1.1106 1.1074 1.0838 1.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 9 10 11 14 17 3 3 3 10 10 11 4 4 4 9 9 12 5 5 5 9 9 13 1 1 1 10 10 14 1 1 1 2 2 11 6 6 6 12 12 25 2 2 2 16 16 18 15 15 17 7 7 7 16 16 32 16 16 34 1 2 3 4 5 6 7 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 13 15 27 28 29 31 36 10 11 20 11 20 20 9 12 21 12 21 21 9 13 22 13 22 22 10 14 23 14 23 23 2 11 24 11 24 24 12 25 26 25 26 26 16 18 30 18 30 30 17 19 19 16 32 33 32 33 33 34 35 35 115.3814 115.1039 109.7738 109.4794 110.1843 109.5565 110.2052 103.3537 109.0604 109.0857 112.7398 111.7926 110.5014 109.1116 103.9684 109.3156 111.7264 109.883 112.6215 103.6788 108.4943 110.1538 111.4534 111.6774 111.0921 108.3731 103.758 109.0786 112.5729 111.6784 110.9993 102.4883 110.7876 110.0847 104.8531 112.8458 114.9861 109.7385 110.1579 104.1371 112.0306 110.147 110.3427 104.3969 106.9903 109.851 113.8727 110.9317 110.5036 114.649 123.1722 122.177 112.5147 103.022 108.63 111.268 111.6786 109.3451 123.697 123.5659 112.7371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 8 8 18 18 15 15 5 5 -1 -2 179.4293 estimate D2E/DX2|estimate D2E/DX2 180.3619 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 13 13 13 12 12 12 15 15 15 13 13 13 27 27 27 28 28 28 29 29 29 31 31 31 36 36 36 3 3 3 11 11 11 20 20 20 3 3 3 10 10 10 20 20 20 4 4 4 9 9 9 21 21 21 5 5 5 9 9 9 22 22 22 1 1 1 10 10 10 23 23 23 2 2 18 18 30 30 15 15 15 19 19 19 15 15 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 12 12 12 13 13 13 13 13 13 15 15 15 9 9 9 10 10 10 11 11 11 14 14 14 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 10 14 23 2 11 24 1 11 24 16 18 30 10 11 20 9 12 21 9 13 22 12 25 26 16 32 33 4 12 21 4 12 21 4 12 21 5 13 22 5 13 22 5 13 22 1 14 23 1 14 23 1 14 23 1 2 24 1 2 24 1 2 24 6 25 26 6 25 26 6 25 26 17 19 17 19 17 19 7 32 33 7 32 33 34 35 34 35 62.1883 -177.9606 -59.5967 -171.9742 -60.572 67.7347 -67.889 176.338 50.4693 141.1467 -97.8338 22.1463 175.319 -64.5254 56.248 61.0538 -179.6123 -59.1356 -170.5412 70.8826 -50.9187 -71.2235 52.5726 170.8892 56.1556 176.0821 -68.02 -79.2209 166.3806 40.6187 163.171 48.7725 -76.9893 37.9627 -76.4358 157.8024 83.4284 -160.0577 -35.1478 -162.3815 -45.8675 79.0423 -36.4744 80.0395 -155.0506 -171.8388 73.9905 -51.6624 -54.3028 -168.4735 65.8736 69.9379 -44.2328 -169.8858 163.3356 -86.7895 37.7334 49.7972 159.6722 -75.8049 -75.4391 34.4359 158.9588 68.1897 -54.5042 -177.7284 -174.8597 62.4463 -60.7779 -48.8395 -171.5335 65.2424 -96.2759 83.2373 147.3957 -33.0911 21.9885 -158.4982 18.2022 -96.8275 140.6758 -161.3164 83.6539 -38.8428 0.7435 -179.2229 -179.7792 0.2544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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= 11026 NPrTT= 56395 LenC2= 9951 LenP2D= 32230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.59D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00452 0.00468 0.00619 0.00667 0.00890 0.01251 0.01262 0.01271 0.01477 0.01534 0.01841 0.02577 0.02932 0.02988 0.03101 0.03277 0.04144 0.04382 0.04655 0.04825 0.05041 0.05218 0.05446 0.05809 0.06102 0.06403 0.06410 0.06559 0.06749 0.06847 0.07095 0.07320 0.07488 0.07726 0.08200 0.08544 0.09620 0.10935 0.11136 0.11296 0.11645 0.12129 0.12341 0.14046 0.14277 0.15204 0.15478 0.15973 0.16017 0.16027 0.16408 0.16481 0.17572 0.17636 0.19239 0.19409 0.20262 0.20509 0.21732 0.23610 0.24766 0.25412 0.26461 0.26725 0.27507 0.27951 0.28976 0.29841 0.30833 0.31045 0.31865 0.31945 0.32134 0.32181 0.32283 0.32539 0.32571 0.32726 0.33014 0.33271 0.33350 0.35586 0.35693 0.35853 0.37181 0.38585 0.39995 0.40618 0.40692 0.41210 0.42177 0.44395 0.48499 0.49274 0.50014 0.50204 0.50446 0.59302 0.90131 1.25232 1.41864 RFO step: Lambda=-5.66493971D-07. 1 2 3 0.00148942 0.00000228 0.00000000 0.00000113 0.00000047 0.00000047 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 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 2.82027 2.79564 2.71342 2.85997 2.76701 1.87346 2.75928 1.87578 2.76560 1.87226 2.75716 1.88147 2.76655 1.91796 2.25324 2.90965 2.90479 2.10321 2.91227 2.10183 2.90255 2.09666 2.90120 2.09675 2.10502 2.09932 2.08229 2.87936 2.78653 2.09791 2.89470 2.56144 2.08272 2.09872 2.07033 2.07116 2.00309 2.01004 1.88714 1.87242 1.90646 1.94121 1.87498 1.84711 1.94601 1.92007 1.95872 1.90360 1.88802 1.92879 1.86981 1.93481 1.92871 1.88621 1.91592 1.84363 1.95232 1.94694 1.90401 1.92998 1.88688 1.87003 1.85814 1.90694 1.98971 1.92559 1.91053 1.86579 1.89179 1.90828 1.89041 1.95650 1.94822 1.96433 1.95822 1.85228 1.90621 1.87979 1.89978 1.90738 1.87386 1.88855 2.00062 1.88419 1.90661 1.99495 2.14092 2.14710 1.95935 1.86907 1.92275 1.91471 1.90307 1.89369 2.13696 2.10985 2.03637 3.11472 3.14261 1.07053 -3.07729 -1.01568 -3.13024 -1.09594 1.03140 -1.41437 2.83360 0.67642 2.23858 -1.86490 0.19101 -3.12162 -0.98718 1.10751 0.88371 2.98589 -1.20719 -3.07089 1.14288 -0.97307 -1.37570 0.78267 2.85552 1.33811 -2.84255 -0.78637 -1.12281 3.09379 0.99710 3.03408 0.96750 -1.12919 0.94224 -1.12434 3.06216 1.14642 -3.03544 -0.96247 -3.06794 -0.96662 1.10635 -0.96705 1.13427 -3.07595 -3.06258 1.16953 -0.98838 -0.96035 -3.01143 1.11384 1.11842 -0.93265 -3.09056 3.01964 -1.24519 0.91696 0.98645 3.00481 -1.11623 -1.11322 0.90513 3.06728 1.20430 -0.98269 -3.04326 -3.02097 1.07522 -0.98535 -0.85493 -3.04193 1.18068 -1.08427 2.07889 3.09500 -0.02502 0.96604 -2.15398 -0.61791 -2.69382 1.51776 2.50202 0.42611 -1.64549 -0.06084 3.07937 3.10420 -0.03878 -0.00012 -0.00015 0.00008 0.00010 -0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00004 -0.00007 0.00009 0.00007 0.00006 0.00006 -0.00006 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 -0.00005 0.00002 0.00018 0.00004 -0.00003 0.00003 0.00001 0.00000 0.00009 -0.00015 0.00002 -0.00003 -0.00002 -0.00007 0.00010 0.00000 0.00002 -0.00001 -0.00006 0.00003 0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00004 0.00002 0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 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0.00011 -0.00014 -0.00013 -0.00015 0.00030 0.00000 -0.00001 -0.00001 0.00002 -0.00029 0.00019 -0.00164 -0.00187 -0.00165 0.00175 0.00169 0.00189 0.00126 0.00110 0.00125 0.00029 0.00031 0.00013 0.00097 0.00043 0.00069 -0.00015 -0.00019 -0.00013 -0.00029 -0.00015 -0.00018 -0.00386 -0.00466 -0.00414 0.00003 -0.00018 -0.00033 0.00112 0.00124 0.00128 0.00128 0.00140 0.00145 0.00136 0.00148 0.00152 -0.00078 -0.00095 -0.00103 -0.00103 -0.00120 -0.00128 -0.00106 -0.00123 -0.00130 0.00002 0.00040 0.00027 0.00013 0.00051 0.00038 -0.00007 0.00031 0.00018 -0.00026 -0.00049 -0.00062 -0.00031 -0.00055 -0.00068 -0.00017 -0.00041 -0.00054 0.00032 0.00089 0.00055 0.00017 0.00074 0.00040 0.00010 0.00067 0.00033 0.00065 0.00137 0.00067 0.00139 0.00069 0.00141 -0.00183 -0.00162 -0.00171 -0.00255 -0.00235 -0.00244 -0.00117 -0.00052 -0.00038 0.00027 2.82023 2.79541 2.71369 2.86000 2.76703 1.87341 2.75941 1.87577 2.76569 1.87226 2.75711 1.88128 2.76665 1.91802 2.25330 2.90969 2.90482 2.10301 2.91227 2.10177 2.90262 2.09655 2.90127 2.09666 2.10497 2.09930 2.08228 2.87903 2.78647 2.09797 2.89486 2.56153 2.08261 2.09879 2.07037 2.07118 2.00403 2.00973 1.88712 1.87224 1.90623 1.94102 1.87469 1.84712 1.94610 1.92020 1.95822 1.90378 1.88812 1.92899 1.86963 1.93494 1.92868 1.88603 1.91599 1.84383 1.95213 1.94708 1.90388 1.92991 1.88692 1.87012 1.85783 1.90717 1.98962 1.92545 1.91076 1.86547 1.89208 1.90846 1.89037 1.95646 1.94815 1.96385 1.95825 1.85252 1.90587 1.88011 1.90006 1.90702 1.87397 1.88863 2.00077 1.88445 1.90636 1.99514 2.14099 2.14683 1.95946 1.86893 1.92262 1.91456 1.90337 1.89369 2.13695 2.10984 2.03640 3.11443 3.14280 1.06890 -3.07915 -1.01733 -3.12849 -1.09425 1.03329 -1.41311 2.83470 0.67767 2.23886 -1.86458 0.19115 -3.12064 -0.98675 1.10820 0.88356 2.98570 -1.20732 -3.07118 1.14272 -0.97325 -1.37956 0.77801 2.85138 1.33814 -2.84273 -0.78670 -1.12169 3.09503 0.99838 3.03536 0.96890 -1.12775 0.94360 -1.12286 3.06368 1.14564 -3.03639 -0.96350 -3.06897 -0.96782 1.10507 -0.96811 1.13304 -3.07725 -3.06256 1.16993 -0.98811 -0.96022 -3.01092 1.11423 1.11835 -0.93234 -3.09038 3.01939 -1.24568 0.91633 0.98614 3.00426 -1.11691 -1.11339 0.90472 3.06674 1.20463 -0.98181 -3.04272 -3.02080 1.07595 -0.98496 -0.85483 -3.04126 1.18101 -1.08362 2.08027 3.09567 -0.02363 0.96673 -2.15257 -0.61974 -2.69545 1.51605 2.49947 0.42377 -1.64793 -0.06201 3.07885 3.10381 -0.03851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000045 0.007356 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.684957e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 19 19 12 13 13 15 9 27 10 28 11 29 14 31 17 36 18 10 11 20 12 21 13 22 14 23 24 25 26 16 18 30 17 19 32 33 34 35 1.4924 1.4794 1.4359 1.5134 1.4642 0.9914 1.4601 0.9926 1.4635 0.9908 1.459 0.9956 1.464 1.0149 1.1924 1.5397 1.5371 1.113 1.5411 1.1122 1.536 1.1095 1.5352 1.1095 1.1139 1.1109 1.1019 1.5237 1.4746 1.1102 1.5318 1.3555 1.1021 1.1106 1.0956 1.096 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 12 13 9 10 11 14 17 3 3 3 10 10 11 4 4 4 9 9 12 5 5 5 9 9 13 1 1 1 10 10 14 1 1 1 2 2 11 6 6 6 12 12 25 2 2 2 16 16 18 15 15 17 7 7 7 16 16 32 16 16 34 1 2 3 4 5 6 7 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 13 15 27 28 29 31 36 10 11 20 11 20 20 9 12 21 12 21 21 9 13 22 13 22 22 10 14 23 14 23 23 2 11 24 11 24 24 12 25 26 25 26 26 16 18 30 18 30 30 17 19 19 16 32 33 32 33 33 34 35 35 114.7689 115.1671 108.1252 107.2819 109.232 111.2231 107.4287 105.8314 111.4981 110.012 112.2266 109.0683 108.1757 110.5116 107.1321 110.8567 110.5069 108.0719 109.7738 105.6321 111.8597 111.5513 109.0918 110.58 108.1104 107.145 106.4636 109.2596 114.0019 110.3284 109.4651 106.9017 108.3913 109.3364 108.3125 112.0991 111.6248 112.5476 112.1977 106.128 109.2177 107.7038 108.8492 109.2848 107.3642 108.2061 114.6273 107.9561 109.2404 114.3023 122.6657 123.0198 112.2627 107.0897 110.1655 109.705 109.0377 108.5003 122.4388 120.8855 116.6757 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 8 18 15 5 -1 178.4605 -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 13 13 13 12 12 12 15 15 15 13 13 13 27 27 27 28 28 28 29 29 29 31 31 31 36 36 36 3 3 3 11 11 11 20 20 20 3 3 3 10 10 10 20 20 20 4 4 4 9 9 9 21 21 21 5 5 5 9 9 9 22 22 22 1 1 1 10 10 10 23 23 23 2 2 18 18 30 30 15 15 15 19 19 19 15 15 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 13 13 13 13 13 13 15 15 15 9 9 9 10 10 10 11 11 11 14 14 14 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 10 14 23 2 11 24 1 11 24 16 18 30 10 11 20 9 12 21 9 13 22 12 25 26 16 32 33 4 12 21 4 12 21 4 12 21 5 13 22 5 13 22 5 13 22 1 14 23 1 14 23 1 14 23 1 2 24 1 2 24 1 2 24 6 25 26 6 25 26 6 25 26 17 19 17 19 17 19 7 32 33 7 32 33 34 35 34 61.3371 -176.3154 -58.1944 -179.3496 -62.7927 59.0948 -81.0375 162.3533 38.7563 128.261 -106.8506 10.9444 -178.8556 -56.5611 63.4554 50.633 171.0788 -69.1667 -175.9492 65.482 -55.7531 -78.8219 44.8437 163.6093 76.6678 -162.8664 -45.0556 -64.3323 177.2613 57.1298 173.8399 55.4335 -64.6981 53.9865 -64.4199 175.4486 65.6852 -173.9178 -55.1457 -175.7801 -55.3831 63.3889 -55.4081 64.9889 -176.2391 -175.473 67.0091 -56.6302 -55.0243 -172.5421 63.8185 64.081 -53.4369 -177.0763 173.0129 -71.3441 52.5379 56.5197 172.1627 -63.9553 -63.7826 51.8604 175.7424 69.0016 -56.3042 -174.3662 -173.0888 61.6054 -56.4566 -48.984 -174.2898 67.6482 -62.124 119.1118 177.3304 -1.4337 55.3502 -123.414 -35.4039 -154.3447 86.9612 143.3553 24.4145 -94.2796 -3.486 176.4349 177.8573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 258.12019999999984 AuxInfo=1/0/N:19,18,17,14,16,15,12,10,9,11,13,8,7,6,4,3,5,2,1/CRV:1.3,2.2,5.3,12.1/rA:36OOOOOOON1CCCCCCCC3CC2C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s7s16;s8s15;s16;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s15;s6;s17;s17;s19;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236611 0.000000 4.055565 4.686642 0.000000 3.617762 5.422665 2.928058 0.000000 3.673151 3.020125 2.978296 4.698685 0.000000 2.821138 4.824008 6.088047 4.195690 6.312550 0.000000 2.625012 3.167825 6.323721 5.855970 5.835489 3.165345 0.000000 5.007455 3.351864 7.546921 8.121352 4.958379 6.839310 5.261601 0.000000 2.874658 3.714849 1.433441 2.426906 2.341726 4.979470 5.368094 6.445165 0.000000 2.425599 4.091170 2.339001 1.431196 3.729787 3.802428 4.722412 7.009914 1.546636 0.000000 2.461281 2.354537 2.426393 3.790940 1.432123 5.148879 4.672718 5.138005 1.544786 2.574012 0.000000 1.446524 3.586881 3.726687 2.344848 4.131510 2.424002 3.666244 6.199166 2.557953 1.543798 2.960727 0.000000 1.444157 1.423907 3.770238 4.148110 2.417281 4.140160 3.545510 4.099048 2.553591 2.928934 1.545377 2.443131 0.000000 2.349443 4.554178 4.864535 3.001731 5.603627 1.423781 3.415964 7.127444 3.925994 2.564354 4.332554 1.539013 3.707811 0.000000 2.808435 1.461670 6.048390 6.339121 4.300771 4.716496 2.724613 2.623635 4.954810 5.093311 3.726100 4.196077 2.435160 4.874245 0.000000 3.629303 2.350995 6.778075 7.193392 5.340201 5.272396 2.446599 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61.9638 291.2885 46.9360 226.4265 227.8214 236.3172 -985.3476 -936.7453 -484.1823 46.1314 24.8206 57.4172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.12019999999984 AuxInfo=1/0/N:19,18,17,14,16,15,12,10,9,11,13,8,7,6,4,3,5,2,1/CRV:1.3,2.2,5.3,12.1/rA:36OOOOOOON1CCCCCCCC3CC2C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s7s16;s8s15;s16;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s15;s6;s17;s17;s19;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342112 0.000000 4.158804 4.877412 0.000000 3.709726 5.591369 2.862207 0.000000 3.753829 2.988258 2.890101 4.849412 0.000000 2.969963 5.069909 6.229330 4.278335 6.551329 0.000000 2.616218 3.249785 6.756545 6.030045 5.877682 3.042488 0.000000 5.418827 3.424005 7.461045 8.393669 4.761908 7.601299 5.432398 0.000000 2.847528 3.753804 1.464240 2.465425 2.391020 5.021892 5.452662 6.397681 0.000000 2.440980 4.211209 2.396840 1.460150 3.787389 3.869290 4.929995 7.203487 1.539722 0.000000 2.445734 2.409737 2.481226 3.833556 1.463491 5.255511 4.784930 5.147398 1.537146 2.554238 0.000000 1.492425 3.715931 3.778338 2.415117 4.274506 2.490696 3.639247 6.591449 2.531462 1.541109 2.976388 0.000000 1.479390 1.435877 3.812081 4.243839 2.484937 4.307738 3.444366 4.297309 2.503295 2.943210 1.535963 2.503187 0.000000 2.425495 4.755384 4.970742 3.020441 5.736574 1.459025 3.585677 7.687088 3.921070 2.580080 4.360053 1.535248 3.795825 0.000000 3.094145 1.513429 6.236024 6.588969 4.221841 5.177143 2.839043 2.666692 4.984954 5.306026 3.791240 4.444511 2.490074 5.286515 0.000000 3.746144 2.476947 7.239234 7.444879 5.436460 5.402125 2.487756 3.590154 6.044269 6.117187 4.831537 5.173553 3.602028 5.659897 1.523689 0.000000 3.316618 3.027892 7.159920 6.939333 5.938323 4.415090 1.463996 5.031956 5.974075 5.668807 4.985322 4.626341 3.780933 4.728712 2.566942 1.531810 0.000000 4.338662 2.407668 6.827817 7.535445 4.347164 6.496107 4.258736 1.192363 5.669803 6.298162 4.410067 5.584940 3.362242 6.594136 1.474567 2.523591 3.892230 0.000000 5.084326 3.538270 8.380277 8.770728 6.346528 6.681184 3.685021 3.620544 7.248954 7.420369 5.934804 6.523962 4.810881 6.995598 2.527511 1.355454 2.539009 2.876835 0.000000 3.269016 4.099580 2.120870 2.667789 2.569945 5.180075 5.757996 6.262979 1.112969 2.174657 2.160746 2.801448 2.761063 4.263512 5.116764 6.347612 6.409761 5.639158 7.544449 0.000000 2.716885 4.375835 2.589060 2.127331 4.136268 4.182591 5.032237 7.615486 2.161093 1.112242 2.817602 2.184463 3.356068 2.788318 5.584211 6.181337 5.591720 6.663258 7.443825 3.081737 0.000000 2.699265 2.575451 2.718014 4.206818 2.136754 5.510702 4.848517 5.603500 2.189249 2.842908 1.109503 3.382191 2.156305 4.523930 4.076888 4.821467 4.831473 4.812949 5.865104 3.092183 2.653416 0.000000 2.133269 4.048207 4.140703 2.643192 4.424116 2.670846 3.993070 6.450410 2.814112 2.189563 3.372288 1.109550 2.749546 2.173331 4.553209 5.473648 5.109210 5.532612 6.804486 2.626550 3.107454 4.050869 0.000000 2.126202 2.122745 4.187042 4.403777 2.722719 4.426982 3.805999 4.036281 2.803617 3.350486 2.204786 2.756115 1.113927 4.113941 2.641840 3.993012 4.341647 3.232253 5.154743 2.597922 4.037728 3.100433 2.533659 0.000000 2.623621 4.800055 5.084527 3.472057 5.922823 2.141870 3.608558 7.965298 4.200545 2.840347 4.471497 2.171151 4.047014 1.110914 5.451017 5.603362 4.511057 6.832190 6.891752 4.786565 2.594860 4.357302 3.087813 4.620736 0.000000 3.376359 5.716624 5.098671 2.641198 6.310070 2.058184 4.649565 8.598678 4.225861 2.772501 4.987333 2.144771 4.622794 1.101899 6.295324 6.744668 5.826412 7.545728 8.085074 4.475843 3.050173 5.201746 2.525665 4.834092 1.799801 0.000000 4.712477 4.998617 0.991390 3.760449 2.497149 7.002285 7.265843 7.235900 2.007497 3.268152 2.627715 4.515883 4.065459 5.817136 6.357845 7.448712 7.560123 6.744429 8.502083 2.395497 3.499088 2.936173 4.770502 4.357065 5.954957 6.004056 0.000000 4.413826 6.065469 2.408480 0.992621 4.861414 5.252828 6.854219 8.834891 2.551276 1.994611 4.024107 3.271838 4.746003 3.948956 7.188732 8.090614 7.656673 8.044502 9.385386 2.803246 2.429979 4.336268 3.514699 4.942318 4.264105 3.564894 3.282406 0.000000 4.075444 2.707188 3.761203 5.718924 0.990759 6.985927 5.867261 4.141973 3.269061 4.544866 2.019562 4.872887 2.716291 6.272173 3.876512 5.014511 5.698793 3.817965 5.764663 3.506994 4.775079 2.383704 5.074092 3.042372 6.374819 6.958574 3.342175 5.773914 0.000000 2.831383 2.138417 6.278352 6.197892 4.544514 4.441284 2.457881 3.209727 4.901311 5.056658 3.987392 3.969286 2.493039 4.742401 1.110168 2.144078 2.760363 2.117953 3.239099 4.877391 5.492335 4.454693 3.883245 2.318816 5.096266 5.702000 6.491639 6.895015 4.415687 0.000000 2.812252 4.630828 6.553979 4.949650 6.531325 0.995630 2.149333 7.105354 5.298795 4.280802 5.243585 2.856694 4.138613 2.042487 4.584553 4.597664 3.516422 5.962818 5.830756 5.534629 4.476640 5.408209 3.155227 4.356526 2.362080 2.895647 7.271270 5.892589 6.830447 3.913360 0.000000 4.327270 4.097109 8.220235 7.863860 7.030924 4.922480 2.075160 5.719405 7.042847 6.643966 6.081827 5.541766 4.874556 5.425640 3.464976 2.167858 1.102128 4.649939 2.683488 7.477287 6.521668 5.886410 6.010586 5.385727 5.152258 6.496549 8.644034 8.614204 6.757130 3.605495 3.948024 0.000000 3.201373 2.964826 6.685189 6.657016 5.669637 4.621626 2.120780 5.484912 5.652371 5.325289 4.638686 4.523069 3.713743 4.624500 3.038457 2.165572 1.110593 4.357726 3.082703 6.262621 5.049713 4.254525 5.210669 4.513225 4.184261 5.709813 7.106936 7.290546 5.429200 3.424557 3.803871 1.795797 0.000000 5.690018 3.832987 8.668686 9.292870 6.355023 7.487160 4.579793 2.944592 7.573257 7.942320 6.193799 7.123488 5.150605 7.761554 2.789380 2.151891 3.548877 2.538978 1.095572 7.784273 8.035525 6.205563 7.311054 5.372918 7.729269 8.831522 8.669715 9.855800 5.673107 3.580969 6.691637 3.769995 4.046022 0.000000 5.772777 4.446692 9.191783 9.472885 7.304155 7.088357 4.046822 4.669559 8.085034 8.124508 6.796790 7.194329 5.692641 7.477070 3.528232 2.136277 2.774504 3.970566 1.096012 8.450541 8.051165 6.615898 7.550492 6.109686 7.267652 8.575283 9.367291 10.111878 6.724680 4.142354 6.167013 2.490798 3.261291 1.865384 0.000000 1.602902 2.679214 5.751356 5.077951 5.023083 2.687684 1.014938 5.313924 4.444529 3.934681 3.853999 2.690888 2.569347 2.883863 2.690889 2.798008 2.015805 4.135492 4.126724 4.778872 4.082589 3.968965 3.127299 3.016359 2.970740 3.967258 6.279343 5.875755 5.119332 2.306201 2.022055 2.893627 2.285692 4.916202 4.651770 0.000000 0.5000007 0.2638009 0.1875933 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= 218 220 220 220 220 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= 11026 NPrTT= 56395 LenC2= 9883 LenP2D= 31923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.56D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -1009.01681782895 -1009.01329041734 0.003527411610 -1009.28572008734 -0.272429669996 -1009.26327101454 0.022449072791 -1009.33916259381 -0.075891579264 -1009.34652601204 -0.007363418232 -1009.34664473581 -0.000118723768 -1009.34666809918 -0.000023363376 -1009.34667182055 -0.000003721369 -1009.34664207819 0.000029742367 -1009.34664231563 -0.000000237445 -1009.34664236121 -0.000000045577 -1009.34664245654 -0.000000095333 -1009.34664247238 -0.000000015834 -1009.34664247342 -0.000000001049 -1009.34664247355 -0.000000000123 -1009.34664247352 0.000000000030 -1009.34664247 17 1.005729690702e+03 -5.579180366198e+03 1.957491448736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92398406e-01 -1.34160906e+00 -1.24858855e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 8 8 7 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 -0.004483939 0.004183421 -0.005172787 -0.001015749 -0.019497645 -0.002601371 0.013890968 -0.019060043 -0.012833876 0.024959578 0.004958008 0.004222342 -0.003935128 -0.023272013 0.014444718 -0.015469167 0.021336332 0.009529000 0.023509396 0.004646835 -0.000543985 -0.046250222 -0.029359351 0.070746892 -0.011652606 0.011806832 -0.010088769 -0.004807841 0.001096031 0.013036574 0.006879452 0.012103526 0.011299013 0.011098489 -0.000594547 -0.013605055 0.001612981 -0.003818873 -0.018869542 0.018822579 -0.000539987 0.008570786 -0.005483571 0.009796276 0.009166482 0.004038018 0.015737222 0.003792525 -0.007435486 0.011794696 -0.008018407 0.040880494 0.031657095 -0.064321893 -0.016898799 -0.015112005 -0.001733576 -0.006288900 0.008248293 -0.001661304 -0.008535996 -0.001163459 0.003206938 0.003187414 0.009918567 0.000771685 0.004835569 0.000213091 -0.004360561 0.003706107 -0.003941756 0.004544882 0.001927779 -0.007724063 -0.004312487 -0.004023756 -0.007202838 -0.003012832 -0.000070755 -0.003094141 0.001296265 0.000717332 -0.001586125 -0.000510039 -0.003368724 -0.001418495 0.000872503 -0.007845940 -0.008931876 -0.004312178 -0.000594589 0.000343746 -0.001161772 -0.003199821 -0.004607147 -0.002849134 -0.008078647 -0.001019996 -0.000288548 -0.001112010 -0.004294714 0.009240013 -0.000922485 0.004384374 -0.010650749 0.001407976 0.004014728 0.006168249 0.070746892 0.014654810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1009.37706165922 -1009.37718642986 -0.000124770636 -1009.37718230128 0.000004128581 -1009.37718832857 -0.000006027293 -1009.37732927996 -0.000140951389 -1009.37732685042 0.000002429543 -1009.37732977175 -0.000002921330 -1009.37732975554 0.000000016204 -1009.37732979075 -0.000000035202 -1009.37732979127 -0.000000000520 -1009.37732979137 -0.000000000101 -1009.37732979138 -0.000000000016 -1009.37732979 12 1.004784581801e+03 -5.529495199650e+03 1.932847915175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827102 -18.820731 -18.798316 -18.788631 -18.778894 -18.758165 -18.757587 -14.042622 -10.042922 -10.025621 -9.989968 -9.983181 -9.982808 -9.979971 -9.972499 -9.962426 -9.955751 -9.948338 -9.922487 -1.021860 -0.974745 -0.968925 -0.956555 -0.941593 -0.930191 -0.923973 -0.862430 -0.776315 -0.746609 -0.731174 -0.689934 -0.645211 -0.630235 -0.608073 -0.582494 -0.559619 -0.546391 -0.524026 -0.509595 -0.502161 -0.492721 -0.479163 -0.472132 -0.458754 -0.456478 -0.446068 -0.431518 -0.416873 -0.406527 -0.399413 -0.390695 -0.380750 -0.375246 -0.373057 -0.357384 -0.348778 -0.340071 -0.330859 -0.325139 -0.323051 -0.318146 -0.315421 -0.305136 -0.292142 -0.285681 -0.273282 -0.273132 -0.258997 -0.252814 -0.245468 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82710 -18.82073 -18.79832 -18.78863 -18.77889 -18.75817 -18.75759 -14.04262 -10.04292 -10.02562 -9.98997 -9.98318 -9.98281 -9.97997 -9.97250 -9.96243 -9.95575 -9.94834 -9.92249 -1.02186 -0.97475 -0.96892 -0.95655 -0.94159 -0.93019 -0.92397 -0.86243 -0.77631 -0.74661 -0.73117 -0.68993 -0.64521 -0.63023 -0.60807 -0.58249 -0.55962 -0.54639 -0.52403 -0.50959 -0.50216 -0.49272 -0.47916 -0.47213 -0.45875 -0.45648 -0.44607 -0.43152 -0.41687 -0.40653 -0.39941 -0.39069 -0.38075 -0.37525 -0.37306 -0.35738 -0.34878 -0.34007 -0.33086 -0.32514 -0.32305 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13235 0.85941 0.93282 0.92903 1.04338 1.14360 1.23675 0.30515 0.37376 0.41665 1.13244 0.85925 0.94768 0.93675 0.95668 1.19382 1.24699 0.17779 0.39591 0.42307 1.13232 0.85949 0.94140 0.92326 1.19899 0.98258 1.26332 0.45887 0.23102 0.46863 1.13233 0.85947 0.94265 0.92897 0.98155 1.13614 1.32479 0.25960 0.38411 0.50628 1.13233 0.85948 0.94188 0.92667 1.08878 1.13368 1.22094 0.31193 0.38819 0.44926 1.13233 0.85951 0.94393 0.90682 1.04561 1.11325 1.28355 0.26180 0.39763 0.50473 1.13229 0.85953 0.93582 0.92490 1.04415 1.15561 1.25276 0.26336 0.42934 0.48460 1.16047 0.82957 0.95637 0.76454 0.88176 0.88320 0.93243 0.20057 0.19919 0.18724 1.17441 0.81400 0.73876 0.55869 0.82885 0.79666 0.93457 0.11178 0.04183 0.16178 1.17440 0.81402 0.74080 0.55163 0.74085 0.88717 0.93250 0.01125 0.08601 0.14460 1.17440 0.81397 0.74149 0.56187 0.89352 0.77867 0.89282 0.12731 0.06758 0.11129 1.17449 0.81391 0.75197 0.53793 0.67718 0.90541 0.95311 0.00996 0.01475 0.16692 1.17456 0.81390 0.76202 0.53712 0.75488 0.82309 0.90242 -0.01141 0.06265 0.16605 1.17437 0.81418 0.74036 0.63234 0.91919 0.77000 0.91060 0.20106 0.07424 0.15873 1.17442 0.81392 0.74427 0.63858 0.83778 0.85480 0.87933 0.03963 0.09801 0.07972 1.17449 0.81396 0.76561 0.33970 0.92498 0.80385 0.82228 -0.15364 0.04598 -0.03289 1.17437 0.81417 0.73740 0.67688 0.82711 0.89350 0.87844 0.17180 0.16530 0.14128 1.17463 0.81369 0.78651 0.32845 0.82572 0.83171 0.85514 0.18844 0.18928 0.18981 1.17441 0.81416 0.74945 0.66267 0.92820 0.82290 0.86774 0.12448 0.27206 0.26716 0.51008 0.25698 0.51089 0.26679 0.50821 0.24015 0.51023 0.24312 0.51144 0.25530 0.51109 0.29375 0.51007 0.22948 0.47713 0.14995 0.47746 0.15259 0.47895 0.14985 0.50137 0.21255 0.47497 0.15790 0.51412 0.25159 0.51089 0.26473 0.50967 0.24644 0.51092 0.25755 0.45914 0.14045 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 O O O N 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 -0.372906 -0.270384 -0.459890 -0.455889 -0.453139 -0.449165 -0.482360 0.004648 -0.161327 -0.083231 -0.162917 -0.005634 0.014722 -0.395075 -0.160451 0.495677 -0.480254 -0.183384 -0.683247 0.232936 0.222323 0.251646 0.246649 0.233259 0.195154 0.260450 0.372929 0.369952 0.371201 0.286071 0.367124 0.234290 0.224382 0.243891 0.231533 0.400416 0.00000 -8.16075172e-02 -1.07440347e+00 -8.91748146e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2074 -2.7309 -2.2666 3.5550 -117.9139 -126.4410 -114.5925 -13.2239 10.5295 1.1823 1.7352 -6.7919 5.0567 -13.2239 10.5295 1.1823 -33.6382 -99.2297 -31.8753 -18.5567 1.2994 -52.9878 16.3385 18.9589 -8.3313 -15.2838 -4509.1486 -2109.9274 -730.4621 -70.9247 330.5499 37.4490 303.8435 206.2916 337.6718 -1157.7839 -957.1391 -466.5746 90.4047 92.1417 -5.8727 0 -1009.3773298 7.014E-9 6.15E-5 1.2901105,-5.0496098,3.7594993,-9.831655,7.8284289,0.8790346 C01 [X(C11H17N1O7)] -0.0816075 -1.0744035 -0.8917481 @ 0.000037102 -0.000096562 0.000135550 -0.000057408 -0.000077307 -0.000163694 -0.000016495 0.000003400 0.000036254 0.000026191 0.000027815 0.000006936 -0.000004521 0.000017444 -0.000012313 -0.000093950 -0.000057836 0.000089357 -0.000130787 0.000016439 -0.000104108 -0.000031348 -0.000043344 0.000037472 0.000044975 -0.000047769 0.000082647 -0.000020100 -0.000007502 -0.000061484 -0.000038996 -0.000067495 -0.000023055 -0.000067834 0.000054759 0.000008195 0.000109881 0.000095910 0.000019153 0.000082427 0.000030768 -0.000080622 -0.000180032 0.000136052 0.000045277 0.000086545 -0.000231856 0.000100826 0.000091962 0.000170302 0.000040049 0.000060923 0.000072236 -0.000069662 -0.000052784 0.000063689 -0.000006356 -0.000021840 -0.000012207 -0.000053984 -0.000014264 -0.000013508 0.000026426 0.000018519 0.000018327 0.000011187 0.000016034 -0.000024698 -0.000006763 -0.000013454 -0.000021068 -0.000010987 -0.000040527 -0.000020922 0.000027456 -0.000007219 0.000018274 0.000000468 0.000000967 0.000010188 -0.000029428 -0.000016184 -0.000010708 0.000003822 -0.000010780 0.000010165 -0.000010428 0.000010647 0.000003134 0.000033922 0.000073271 -0.000000004 -0.000051748 0.000016132 -0.000018179 0.000012707 0.000022188 0.000011484 -0.000032784 0.000004254 -0.000012909 -0.000011178 0.000003259 0.000016755 0.000003616 0.000113245 -0.000013268 0.000007275 258.12019999999984 AuxInfo=1/0/N:19,18,17,14,16,15,12,10,9,11,13,8,7,6,4,3,5,2,1/CRV:1.3,2.2,5.3,12.1/rA:36OOOOOOON1CCCCCCCC3CC2C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s7s16;s8s15;s16;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s15;s6;s17;s17;s19;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000179647 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H17NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.12019999999984 0 1 AuxInfo=1/0/N:19,18,17,14,16,15,12,10,9,11,13,8,7,6,4,3,5,2,1/CRV:1.3,2.2,5.3,12.1/rA:36OOOOOOON1CCCCCCCC3CC2C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s7s16;s8s15;s16;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s15;s6;s17;s17;s19;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30014.inp" -scrdir="/scratch/" chk=000179647-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 000179647 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 16 16 16 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000387 0.000101 0.023990 0.006202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.847885e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1582.4853725669 224 524 224 73 73 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 0 258.12019999999984 AuxInfo=1/0/N:19,18,17,14,16,15,12,10,9,11,13,8,7,6,4,3,5,2,1/CRV:1.3,2.2,5.3,12.1/rA:36OOOOOOON1CCCCCCCC3CC2C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s7s16;s8s15;s16;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s15;s6;s17;s17;s19;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342112 0.000000 4.158805 4.877413 0.000000 3.709727 5.591369 2.862208 0.000000 3.753829 2.988258 2.890101 4.849412 0.000000 2.969964 5.069909 6.229330 4.278335 6.551329 0.000000 2.616217 3.249785 6.756545 6.030044 5.877681 3.042487 0.000000 5.418827 3.424005 7.461045 8.393669 4.761908 7.601299 5.432398 0.000000 2.847527 3.753804 1.464241 2.465425 2.391021 5.021892 5.452661 6.397681 0.000000 2.440980 4.211208 2.396841 1.460150 3.787389 3.869290 4.929994 7.203487 1.539721 0.000000 2.445734 2.409737 2.481226 3.833556 1.463491 5.255511 4.784930 5.147398 1.537146 2.554237 0.000000 1.492425 3.715931 3.778339 2.415118 4.274506 2.490696 3.639246 6.591449 2.531461 1.541109 2.976388 0.000000 1.479389 1.435877 3.812081 4.243839 2.484937 4.307738 3.444365 4.297309 2.503295 2.943209 1.535964 2.503187 0.000000 2.425495 4.755383 4.970741 3.020440 5.736574 1.459025 3.585677 7.687088 3.921069 2.580079 4.360053 1.535247 3.795824 0.000000 3.094145 1.513428 6.236024 6.588969 4.221841 5.177143 2.839043 2.666692 4.984953 5.306026 3.791239 4.444511 2.490074 5.286515 0.000000 3.746144 2.476947 7.239235 7.444879 5.436460 5.402125 2.487756 3.590154 6.044269 6.117187 4.831537 5.173553 3.602028 5.659897 1.523689 0.000000 3.316617 3.027892 7.159920 6.939333 5.938322 4.415090 1.463996 5.031956 5.974074 5.668807 4.985322 4.626341 3.780933 4.728712 2.566942 1.531810 0.000000 4.338661 2.407668 6.827817 7.535446 4.347164 6.496108 4.258736 1.192362 5.669803 6.298162 4.410067 5.584940 3.362242 6.594137 1.474568 2.523592 3.892231 0.000000 5.084326 3.538270 8.380278 8.770728 6.346528 6.681184 3.685021 3.620544 7.248953 7.420368 5.934805 6.523963 4.810881 6.995598 2.527511 1.355454 2.539009 2.876836 0.000000 3.269017 4.099580 2.120871 2.667790 2.569945 5.180075 5.757996 6.262979 1.112970 2.174657 2.160746 2.801449 2.761064 4.263512 5.116764 6.347612 6.409761 5.639158 7.544450 0.000000 2.716885 4.375835 2.589061 2.127332 4.136268 4.182591 5.032237 7.615486 2.161093 1.112242 2.817602 2.184463 3.356067 2.788317 5.584211 6.181337 5.591719 6.663258 7.443825 3.081738 0.000000 2.699265 2.575451 2.718015 4.206819 2.136754 5.510702 4.848516 5.603500 2.189248 2.842908 1.109503 3.382191 2.156304 4.523930 4.076888 4.821468 4.831473 4.812949 5.865104 3.092183 2.653416 0.000000 2.133269 4.048207 4.140703 2.643192 4.424116 2.670847 3.993069 6.450410 2.814112 2.189562 3.372287 1.109550 2.749546 2.173331 4.553208 5.473648 5.109210 5.532612 6.804485 2.626550 3.107454 4.050869 0.000000 2.126202 2.122745 4.187042 4.403777 2.722719 4.426982 3.805999 4.036281 2.803617 3.350485 2.204786 2.756115 1.113928 4.113941 2.641841 3.993013 4.341648 3.232254 5.154743 2.597922 4.037728 3.100432 2.533658 0.000000 2.623621 4.800054 5.084528 3.472058 5.922823 2.141870 3.608557 7.965298 4.200544 2.840347 4.471497 2.171151 4.047013 1.110914 5.451017 5.603361 4.511057 6.832190 6.891751 4.786566 2.594860 4.357302 3.087814 4.620736 0.000000 3.376359 5.716624 5.098671 2.641198 6.310070 2.058184 4.649565 8.598677 4.225860 2.772501 4.987333 2.144771 4.622793 1.101899 6.295323 6.744667 5.826411 7.545728 8.085073 4.475844 3.050173 5.201745 2.525665 4.834092 1.799801 0.000000 4.712477 4.998617 0.991389 3.760449 2.497149 7.002285 7.265842 7.235900 2.007497 3.268151 2.627715 4.515883 4.065459 5.817135 6.357845 7.448712 7.560123 6.744428 8.502083 2.395497 3.499089 2.936173 4.770501 4.357064 5.954957 6.004055 0.000000 4.413827 6.065470 2.408480 0.992622 4.861415 5.252829 6.854219 8.834891 2.551277 1.994612 4.024107 3.271838 4.746004 3.948956 7.188732 8.090614 7.656673 8.044502 9.385387 2.803247 2.429980 4.336268 3.514699 4.942318 4.264106 3.564895 3.282405 0.000000 4.075444 2.707189 3.761203 5.718924 0.990759 6.985927 5.867261 4.141973 3.269061 4.544865 2.019562 4.872887 2.716291 6.272172 3.876512 5.014512 5.698793 3.817965 5.764664 3.506993 4.775079 2.383704 5.074092 3.042372 6.374819 6.958573 3.342175 5.773914 0.000000 2.831382 2.138416 6.278352 6.197892 4.544514 4.441284 2.457880 3.209728 4.901311 5.056657 3.987392 3.969286 2.493039 4.742400 1.110168 2.144078 2.760363 2.117954 3.239098 4.877391 5.492334 4.454692 3.883245 2.318816 5.096265 5.701999 6.491639 6.895015 4.415687 0.000000 2.812253 4.630829 6.553980 4.949650 6.531326 0.995630 2.149332 7.105354 5.298795 4.280803 5.243586 2.856694 4.138613 2.042488 4.584554 4.597664 3.516422 5.962819 5.830756 5.534630 4.476640 5.408210 3.155228 4.356527 2.362080 2.895647 7.271270 5.892590 6.830448 3.913359 0.000000 4.327270 4.097110 8.220236 7.863860 7.030924 4.922480 2.075161 5.719406 7.042846 6.643966 6.081827 5.541766 4.874557 5.425640 3.464976 2.167859 1.102129 4.649940 2.683488 7.477288 6.521667 5.886410 6.010586 5.385728 5.152257 6.496549 8.644035 8.614205 6.757130 3.605495 3.948024 0.000000 3.201373 2.964827 6.685190 6.657016 5.669637 4.621626 2.120780 5.484912 5.652370 5.325289 4.638687 4.523069 3.713743 4.624500 3.038456 2.165572 1.110592 4.357727 3.082703 6.262622 5.049713 4.254525 5.210669 4.513225 4.184260 5.709812 7.106937 7.290547 5.429201 3.424556 3.803871 1.795797 0.000000 5.690018 3.832987 8.668686 9.292871 6.355023 7.487161 4.579793 2.944592 7.573257 7.942320 6.193799 7.123489 5.150606 7.761555 2.789381 2.151892 3.548878 2.538978 1.095573 7.784273 8.035525 6.205563 7.311055 5.372919 7.729269 8.831522 8.669715 9.855801 5.673107 3.580969 6.691637 3.769996 4.046022 0.000000 5.772777 4.446692 9.191783 9.472886 7.304155 7.088357 4.046823 4.669559 8.085034 8.124507 6.796790 7.194329 5.692640 7.477071 3.528231 2.136277 2.774504 3.970566 1.096012 8.450541 8.051165 6.615897 7.550492 6.109686 7.267652 8.575282 9.367291 10.111878 6.724680 4.142354 6.167013 2.490798 3.261291 1.865384 0.000000 1.602902 2.679213 5.751356 5.077950 5.023082 2.687684 1.014938 5.313924 4.444528 3.934681 3.853999 2.690887 2.569347 2.883863 2.690889 2.798008 2.015805 4.135492 4.126724 4.778872 4.082588 3.968964 3.127298 3.016359 2.970739 3.967257 6.279342 5.875755 5.119332 2.306201 2.022055 2.893627 2.285692 4.916203 4.651770 0.000000 C11H17NO7 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 0 258.12019999999984 AuxInfo=1/0/N:19,18,17,14,16,15,12,10,9,11,13,8,7,6,4,3,5,2,1/CRV:1.3,2.2,5.3,12.1/rA:36OOOOOOON1CCCCCCCC3CC2C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s7s16;s8s15;s16;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s15;s6;s17;s17;s19;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5000007 0.2638009 0.1875933 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= 11026 NPrTT= 56395 LenC2= 9883 LenP2D= 31923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.56D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -1009.06914808256 -1009.03907164317 0.030076439395 -1009.29349866522 -0.254427022050 -1009.27322647641 0.020272188804 -1009.36725147679 -0.094025000380 -1009.37703602912 -0.009784552332 -1009.37718654956 -0.000150520437 -1009.37723667150 -0.000050121942 -1009.37724221323 -0.000005541729 -1009.37732271728 -0.000080504049 -1009.37732285905 -0.000000141770 -1009.37732303096 -0.000000171912 -1009.37732314098 -0.000000110012 -1009.37732320655 -0.000000065571 -1009.37732320935 -0.000000002799 -1009.37732320951 -0.000000000165 -1009.37732320953 -0.000000000025 -1009.37732320954 -0.000000000009 -1009.37732321 18 1.004784746090e+03 -5.529495464631e+03 1.932848022764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238439. 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= 25200 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= 1.10D-14 1.00D-09 XBig12= 2.19D+02 6.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 7.28D+01 2.21D+00. 108 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 5.13D-01 8.84D-02. 108 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.02D-04 1.50D-03. 75 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.68D-08 2.76D-05. 4 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 2.34D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 9.23D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 513 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.722 9.341 151.703 4.269 -8.399 104.832 292.490 28.959 247.813 6.532 -16.043 184.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2884.800S Sat Oct 7 12:39:21 2017 -18.82711 -18.82072 -18.79832 -18.78864 -18.77889 -18.75815 -18.75760 -14.04261 -10.04292 -10.02561 -9.98997 -9.98318 -9.98281 -9.97997 -9.97248 -9.96242 -9.95576 -9.94832 -9.92247 -1.02186 -0.97475 -0.96893 -0.95656 -0.94160 -0.93019 -0.92398 -0.86242 -0.77631 -0.74661 -0.73117 -0.68993 -0.64521 -0.63023 -0.60807 -0.58250 -0.55962 -0.54639 -0.52403 -0.50960 -0.50216 -0.49272 -0.47916 -0.47213 -0.45876 -0.45648 -0.44606 -0.43152 -0.41687 -0.40653 -0.39941 -0.39070 -0.38075 -0.37525 -0.37306 -0.35738 -0.34878 -0.34007 -0.33085 -0.32514 -0.32304 -0.31815 -0.31542 -0.30514 -0.29214 -0.28568 -0.27328 -0.27314 -0.25900 -0.25282 -0.24547 -0.24110 -0.23194 -0.22390 -0.07858 -0.04620 -0.03732 -0.01520 0.01622 0.03376 0.04819 0.05315 0.05614 0.06816 0.07890 0.07981 0.08716 0.09061 0.09861 0.10779 0.11227 0.11557 0.11917 0.12509 0.12728 0.13775 0.14555 0.15048 0.15152 0.16486 0.16943 0.17156 0.17961 0.19071 0.19431 0.19798 0.20170 0.22057 0.23265 0.23679 0.24143 0.25509 0.25971 0.27410 0.27763 0.29345 0.29481 0.30204 0.31081 0.32348 0.33179 0.33803 0.34277 0.35558 0.35701 0.36958 0.37238 0.38113 0.38940 0.39291 0.40791 0.41261 0.42282 0.43193 0.44260 0.45245 0.45696 0.46487 0.48109 0.49491 0.51006 0.51803 0.52759 0.54424 0.56658 0.60570 0.61514 0.62520 0.63626 0.63988 0.66084 0.66941 0.68566 0.72910 0.74138 0.75765 0.77121 0.78810 0.80384 0.80422 0.82174 0.82836 0.83795 0.84974 0.86049 0.87252 0.87469 0.88547 0.89759 0.90569 0.92033 0.92922 0.94238 0.95379 0.98568 0.99318 1.01667 1.01692 1.02808 1.04465 1.06686 1.08743 1.11106 1.13698 1.14539 1.15535 1.17545 1.18881 1.20751 1.21577 1.22181 1.23655 1.26994 1.30277 1.31453 1.33565 1.36639 1.41214 1.46400 1.63196 1.65255 1.67736 1.72456 1.75059 1.77971 1.85220 22.34137 22.39112 22.49311 22.51985 22.53258 22.57631 22.59103 22.60329 22.61172 22.63662 22.67535 31.46527 41.44405 41.48066 41.49169 41.50241 41.52858 41.55067 41.57207 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 O O O N 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 -0.372914 -0.270443 -0.459840 -0.455910 -0.453120 -0.449119 -0.482394 0.004522 -0.161633 -0.082824 -0.163023 -0.006136 0.015058 -0.395041 -0.160326 0.495491 -0.480079 -0.183205 -0.683316 0.233023 0.222224 0.251675 0.246789 0.233231 0.195150 0.260439 0.372936 0.369964 0.371184 0.286090 0.367122 0.234272 0.224310 0.243909 0.231541 0.400392 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 O O O O O O O N C C C C C C C C C C C -0.372914 -0.270443 -0.086904 -0.085947 -0.081936 -0.081997 -0.082002 0.004522 0.071390 0.139400 0.088651 0.240653 0.248289 0.060549 0.125764 0.495491 -0.021497 -0.183205 -0.207867 0.00000 8.86420300e-02 -6.77014400e-01 -1.22087231e+00 1.92722126e+02 9.34087613e+00 1.51702765e+02 4.26945434e+00 -8.39876818e+00 1.04831574e+02 -9.0284 0.0005 0.0008 0.0008 6.9864 9.8750 31.8019 43.8791 64.5456 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 31.6193 43.8638 64.5356 66.0574 83.1901 98.1740 117.2242 134.3913 148.1104 156.6847 187.2703 198.3596 213.3338 228.5269 245.5380 255.8335 273.0270 300.4013 334.0200 355.5765 386.8423 393.0483 407.3850 425.5236 432.2933 439.6628 458.4073 479.9142 497.6400 538.4643 543.6745 554.2746 570.7883 590.4137 607.9444 643.3175 697.5911 828.3453 856.8211 862.3615 878.6584 930.8774 948.9325 959.3252 965.9295 976.9428 982.6108 988.8759 997.2037 1016.9842 1024.6830 1028.0778 1041.7675 1045.6127 1057.7033 1068.6449 1102.2767 1117.6232 1171.2901 1198.9937 1204.4078 1209.5867 1218.0442 1227.5439 1250.9336 1267.7021 1277.6875 1294.0821 1307.7730 1310.4737 1325.0592 1331.2304 1349.1796 1355.9265 1370.7841 1374.0113 1377.0217 1391.8349 1393.5775 1437.4479 1454.2240 1455.4105 1503.5155 1666.1101 2199.5433 2944.2047 2955.9207 2960.5221 2967.1188 2968.1480 2982.6301 3000.7611 3008.3521 3070.5347 3095.1159 3097.5614 3100.2909 3201.9169 3473.6206 3546.2706 3564.2217 3571.0335 7.4759 5.8209 5.3173 5.0528 5.8340 6.6724 7.7435 3.6872 4.1472 4.2445 4.1535 5.5040 4.4779 4.3887 5.0980 6.0279 5.4567 3.7175 5.7082 4.1565 3.3673 1.2765 4.4554 1.9358 1.6957 1.5737 2.4573 4.1927 4.0003 4.9851 1.3766 4.1027 3.4900 2.9058 3.9815 3.2666 1.4641 1.7308 4.2371 3.2354 1.6092 7.0171 3.9486 3.0891 1.3758 5.2722 3.2341 2.7280 3.7037 2.3167 2.6325 5.0270 4.0126 3.1537 2.6898 2.6269 2.5480 3.1016 1.2727 1.2135 1.4221 1.2283 1.0824 1.1682 1.2522 1.2247 1.2566 1.5890 1.2568 1.2982 1.3965 1.3281 1.2174 1.2089 1.6668 1.2599 1.3588 1.3428 1.7976 1.1735 1.0760 1.0751 1.1088 5.4456 12.5645 1.0843 1.0815 1.0668 1.0738 1.0795 1.0819 1.0844 1.0851 1.0884 1.0950 1.0760 1.0654 1.1146 1.0680 1.0657 1.0657 1.0662 0.0044 0.0066 0.0130 0.0130 0.0238 0.0379 0.0627 0.0392 0.0536 0.0614 0.0858 0.1276 0.1201 0.1350 0.1811 0.2325 0.2397 0.1977 0.3752 0.3096 0.2969 0.1162 0.4357 0.2065 0.1867 0.1792 0.3042 0.5689 0.5837 0.8516 0.2397 0.7426 0.6699 0.5968 0.8670 0.7965 0.4198 0.6997 1.8327 1.4176 0.7320 3.5825 2.0949 1.6750 0.7563 2.9647 1.8398 1.5717 2.1700 1.4117 1.6285 3.1305 2.5658 2.0315 1.7729 1.7675 1.8240 2.2826 1.0288 1.0279 1.2154 1.0588 0.9462 1.0371 1.1545 1.1596 1.2086 1.5678 1.2664 1.3135 1.4446 1.3867 1.3056 1.3095 1.8453 1.4014 1.5181 1.5326 2.0568 1.4286 1.3406 1.3418 1.4768 8.9064 35.8146 5.5378 5.5674 5.5087 5.5700 5.6034 5.6705 5.7531 5.7862 6.0462 6.1807 6.0827 6.0336 6.7330 7.5923 7.8962 7.9767 8.0109 1.0278 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