Gaussian 09 GINC-KIMIK2073 CBGUSER 000276666 EM64L-G09RevD.01 21-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 419.990431 0 1 AuxInfo=1/0/N:15,19,17,14,16,18,21,13,20,1,12,11,10,4,6,7,8,9,5,3,2/E:(16,17)/CRV:7.3,9.3,12.2,15.1,18.1,21.4/rA:36IP4OOOO1OOO1NN2NCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s2;;s2;s2;s2;;;;s3s10;s4;s13s14;s3s14;s5s16;s1s10;s18;s6s10s11;s11s12s19;s13;s14;s15;s15;s16;s17;s17;s18;s19;s19;s4;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18722.inp" -scrdir="/scratch/" chk=000276666.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 000276666 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 36 127 31 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 5 1 0 0 0 0 0 0 0 2 2 2 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 1 2 2 2 2 3 3 4 4 5 6 7 8 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 18 5 7 8 9 13 16 14 32 17 20 35 36 13 18 20 20 21 21 33 34 15 22 15 16 23 24 25 17 26 27 28 19 29 21 30 31 2.2559 1.6397 1.6523 1.6427 1.4582 1.4365 1.4573 1.4234 1.0008 1.4441 1.2112 0.9913 1.016 1.496 1.4376 1.4542 1.4108 1.3285 1.376 1.006 1.0159 1.5327 1.1177 1.5401 1.5534 1.1143 1.1044 1.111 1.5322 1.1171 1.1135 1.1044 1.5242 1.1168 1.512 1.1117 1.1207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 5 7 7 8 13 14 2 2 2 13 13 18 20 21 21 33 3 3 3 10 10 15 4 4 4 15 15 16 13 13 13 14 14 24 3 3 3 14 14 17 5 5 5 16 16 27 1 1 1 10 10 19 18 18 18 21 21 30 6 6 10 11 11 12 2 2 2 2 2 2 3 4 5 7 8 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 7 8 9 8 9 9 16 32 17 35 36 18 20 20 21 33 34 34 10 15 22 15 22 22 15 16 23 16 23 23 14 24 25 24 25 25 14 17 26 17 26 26 16 27 28 27 28 28 10 19 29 19 29 29 21 30 31 30 31 31 10 11 11 12 19 19 101.1456 106.7815 113.0058 94.4664 120.1482 118.5114 110.002 111.4094 117.7733 116.6911 120.2981 116.0996 123.3873 120.4681 121.505 121.0364 119.0631 116.4772 107.0571 107.4481 104.0148 114.7984 109.152 113.5856 112.3947 110.3488 102.2834 105.1374 113.1109 113.7709 105.9597 110.9592 113.2167 111.623 110.3735 104.837 105.7982 104.8457 107.2042 116.1905 111.1103 110.9745 107.1606 102.855 112.854 110.3282 114.2307 108.8147 111.9789 105.8381 100.0761 114.0333 112.5063 111.3537 109.5287 110.8851 109.4093 113.635 108.6039 104.5958 120.1198 122.3526 117.515 118.9471 121.9523 118.9067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 7 8 9 5 8 9 5 7 9 16 16 16 13 13 13 32 32 32 2 2 2 18 18 18 20 20 20 13 13 13 20 20 20 13 13 18 18 21 21 20 20 33 33 34 34 3 3 3 10 10 10 22 22 22 4 4 4 16 16 16 23 23 23 4 4 4 15 15 15 23 23 23 3 3 3 14 14 14 26 26 26 1 1 1 10 10 10 29 29 29 18 18 30 30 31 31 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 7 7 7 8 8 8 13 13 13 16 16 16 14 14 14 17 17 17 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 17 17 17 35 35 35 36 36 36 10 15 22 14 17 26 15 16 23 16 27 28 3 15 22 3 15 22 1 19 29 1 19 29 6 11 6 11 6 10 12 19 11 19 11 19 14 24 25 14 24 25 14 24 25 13 24 25 13 24 25 13 24 25 3 17 26 3 17 26 3 17 26 5 27 28 5 27 28 5 27 28 21 30 31 21 30 31 21 30 31 11 12 11 12 11 12 56.0876 -42.0943 -174.1373 -146.7442 -38.6513 88.1507 -72.1344 -175.2003 56.795 101.787 -22.0148 -142.7276 24.8557 148.1898 -93.7933 -54.5562 62.4482 -176.1702 96.2338 -147.4452 -30.3699 100.0653 -140.7741 -11.9414 -82.3706 36.7899 165.6226 84.8219 -155.0311 -26.9832 -92.8184 27.3287 155.3766 4.6372 -174.1024 -177.9008 3.3595 164.7626 -16.5279 -178.2385 -3.357 -166.7805 18.1802 -8.3929 176.5678 9.8655 -111.4649 130.9749 -109.0765 129.5932 12.0329 124.3353 3.0049 -114.5553 124.8242 -114.274 1.8965 4.7522 125.654 -118.1756 -119.9599 0.9419 117.1123 -138.8955 105.2616 -22.8721 -17.4773 -133.3202 98.5461 106.8184 -9.0246 -137.1582 145.1117 33.8445 -89.1044 -98.5129 150.2199 27.271 29.6873 -81.5799 155.4711 80.5556 -45.646 -160.5066 -42.9808 -169.1824 75.9571 -171.6154 62.183 -52.6776 33.0234 -152.0932 157.6415 -27.4751 -86.4112 88.4723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 216 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= 12720 NPrTT= 63660 LenC2= 10909 LenP2D= 34451. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 1.48D-03 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00282 0.00554 0.00633 0.00776 0.00840 0.01017 0.01354 0.01549 0.01597 0.01715 0.01747 0.02038 0.02498 0.02851 0.03388 0.03829 0.04018 0.04235 0.04381 0.04720 0.04752 0.05342 0.05544 0.05771 0.05901 0.06158 0.06388 0.06689 0.06771 0.07014 0.07134 0.07468 0.08576 0.08644 0.08926 0.09348 0.09490 0.09750 0.11194 0.11629 0.12212 0.13158 0.13703 0.15261 0.15688 0.15865 0.16004 0.16063 0.16173 0.16854 0.17735 0.19931 0.20440 0.21248 0.21662 0.22239 0.22714 0.23410 0.24634 0.24970 0.25075 0.26336 0.26913 0.28036 0.29078 0.29434 0.29955 0.30096 0.31399 0.31654 0.31840 0.31978 0.32149 0.32249 0.32399 0.32473 0.32709 0.33060 0.33234 0.34773 0.35872 0.36181 0.37354 0.38381 0.39014 0.40703 0.42363 0.42909 0.43943 0.45049 0.47122 0.48740 0.49259 0.50669 0.52204 0.58070 0.70550 0.78722 0.92264 1.14620 2.79683 RFO step: Lambda=-9.17199403D-07. 1 2 3 0.00216405 0.00000290 0.00000000 0.00000191 0.00000052 0.00000052 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 4.45606 3.27733 3.26696 3.19019 2.98293 2.77721 2.81722 2.77335 1.90534 2.79755 2.39475 1.87082 1.98238 2.83308 2.69295 2.71096 2.63570 2.50771 2.57365 1.92249 1.92991 2.91606 2.08415 2.94408 2.95375 2.08011 2.08308 2.07819 2.90221 2.09639 2.08273 2.08921 2.89141 2.07372 2.87030 2.07873 2.09849 1.72434 1.89657 1.94089 1.74499 2.04722 2.07077 1.85062 1.86491 2.12967 1.99499 2.12313 1.99698 2.18447 2.10125 2.09843 2.12724 2.06621 2.08782 1.93714 1.83617 1.84670 2.04581 1.83157 1.95869 1.98515 1.94082 1.82745 1.83022 1.94049 1.94276 1.83585 1.87382 1.99106 1.92156 1.95513 1.88454 1.82962 1.89837 1.90466 2.04919 1.90250 1.87610 1.90093 1.82581 1.93732 1.91178 1.97200 1.91024 1.94832 1.87010 1.72502 1.97963 1.94801 1.97531 1.88073 1.93211 1.88890 1.97541 1.89644 1.88830 2.11217 2.11140 2.05931 2.08563 2.11358 2.08354 1.05391 -0.75657 -3.06674 -2.94757 -1.01272 1.25073 -0.69003 -2.48608 1.54896 1.57151 -0.65775 -2.73413 0.61541 2.82091 -1.42036 -0.84385 1.21757 -2.96563 1.62625 -2.61416 -0.55561 1.45663 -2.71685 -0.53046 -1.71866 0.39105 2.57745 1.41206 -2.75642 -0.50019 -1.69760 0.41711 2.67334 0.21516 -2.90025 -2.96199 0.20578 2.77655 -0.39121 3.08769 -0.08611 -3.09009 0.08315 -0.01527 -3.12521 0.43163 -1.61481 2.58101 -1.73016 2.50658 0.41922 2.43147 0.38503 -1.70233 2.06556 -2.20391 -0.10666 -0.05851 1.95520 -2.23073 -2.15999 -0.14628 1.95098 -2.48043 1.69418 -0.44318 -0.32760 -2.43618 1.70965 1.77236 -0.33621 -2.47357 2.57849 0.59121 -1.54328 -1.63241 2.66350 0.52900 0.51843 -1.46885 2.67984 1.35767 -0.81102 -2.87771 -0.80042 -2.96912 1.24739 -3.04269 1.07180 -0.99489 0.67371 -2.50005 2.81606 -0.35770 -1.36920 1.74022 0.00002 0.00001 0.00001 -0.00008 0.00007 0.00000 -0.00003 0.00000 -0.00003 -0.00013 0.00005 -0.00001 0.00033 0.00004 -0.00005 0.00007 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00006 -0.00003 0.00003 -0.00005 0.00000 0.00002 -0.00003 -0.00008 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00010 -0.00026 -0.00001 0.00006 -0.00004 0.00013 -0.00001 -0.00003 -0.00048 0.00002 0.00005 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 0.00009 -0.00002 -0.00016 0.00004 0.00002 -0.00028 0.00014 0.00008 0.00011 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00004 0.00007 -0.00016 0.00002 0.00007 0.00000 -0.00008 -0.00001 -0.00001 -0.00001 0.00002 -0.00009 -0.00003 0.00000 0.00000 -0.00002 -0.00021 -0.00013 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00007 -0.00002 -0.00001 -0.00005 0.00000 0.00001 -0.00004 0.00002 0.00008 0.00001 -0.00003 0.00009 0.00002 -0.00002 0.00005 -0.00003 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00059 0.00039 0.00003 -0.00122 0.00000 -0.00007 0.00001 0.00002 0.00016 -0.00030 -0.00003 0.00006 0.00088 0.00014 -0.00018 0.00021 -0.00035 -0.00004 -0.00006 0.00001 0.00001 -0.00010 0.00002 -0.00005 0.00007 0.00002 -0.00002 0.00003 0.00021 -0.00005 0.00004 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00005 -0.00019 -0.00010 -0.00025 0.00052 -0.00005 0.00008 0.00031 0.00017 0.00002 -0.00010 0.00095 0.00016 -0.00008 -0.00007 0.00029 -0.00008 0.00005 -0.00007 -0.00001 0.00006 0.00000 -0.00023 0.00003 0.00017 -0.00032 0.00025 -0.00009 0.00012 0.00025 -0.00021 0.00008 0.00014 -0.00010 0.00012 -0.00012 -0.00010 -0.00015 -0.00008 -0.00004 -0.00009 0.00032 0.00003 0.00019 -0.00010 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0.00041 0.00018 0.00010 -0.00019 0.00012 -0.00010 -0.00005 -0.00001 -0.00015 -0.00003 0.00004 -0.00005 0.00051 0.00010 -0.00017 0.00013 0.00006 0.00005 -0.00003 0.00003 0.00001 0.00013 -0.00005 -0.00002 -0.00011 -0.00001 0.00003 -0.00006 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00001 -0.00001 0.00000 -0.00009 -0.00021 -0.00002 0.00035 -0.00025 0.00019 0.00016 -0.00033 -0.00014 0.00030 0.00053 0.00004 -0.00007 0.00002 -0.00005 0.00001 -0.00004 0.00003 0.00023 0.00006 -0.00023 0.00007 -0.00007 -0.00009 -0.00009 -0.00019 -0.00010 0.00012 0.00011 0.00016 -0.00007 0.00010 0.00007 0.00001 -0.00005 -0.00006 0.00010 0.00004 -0.00004 -0.00010 0.00002 -0.00001 -0.00003 0.00036 0.00005 -0.00019 -0.00006 -0.00010 -0.00003 -0.00001 -0.00024 0.00010 0.00011 0.00001 0.00020 -0.00012 0.00020 -0.00004 -0.00017 -0.00005 0.00003 -0.00005 0.00002 -0.00005 0.00015 -0.00005 -0.00050 -0.00079 -0.00085 -0.00451 -0.00467 -0.00430 0.00149 0.00150 0.00141 0.00067 0.00039 0.00057 -0.00059 -0.00063 -0.00064 -0.00021 -0.00025 -0.00023 -0.00001 -0.00005 0.00006 0.00081 0.00114 0.00100 0.00066 0.00099 0.00085 -0.00011 -0.00006 0.00013 0.00003 0.00008 0.00028 -0.00026 -0.00006 -0.00041 -0.00022 -0.00010 -0.00029 -0.00079 0.00095 0.00114 -0.00057 0.00098 -0.00073 -0.00004 -0.00007 -0.00012 -0.00045 -0.00048 -0.00052 -0.00032 -0.00035 -0.00039 -0.00052 -0.00043 -0.00053 -0.00031 -0.00022 -0.00033 -0.00063 -0.00054 -0.00064 0.00071 0.00065 0.00072 0.00056 0.00050 0.00057 0.00086 0.00080 0.00087 -0.00024 -0.00055 -0.00024 -0.00015 -0.00046 -0.00015 -0.00020 -0.00052 -0.00020 0.00048 0.00048 0.00050 0.00045 0.00045 0.00046 0.00020 0.00019 0.00021 -0.00101 0.00072 -0.00105 0.00068 -0.00127 0.00047 0.00100 0.00056 0.00013 -0.00141 0.00012 -0.00017 -0.00005 0.00002 0.00001 -0.00033 0.00001 0.00001 0.00139 0.00023 -0.00035 0.00034 -0.00028 0.00001 -0.00009 0.00003 0.00001 0.00004 -0.00003 -0.00007 -0.00004 0.00001 0.00001 -0.00003 0.00013 -0.00006 0.00006 0.00000 -0.00003 -0.00006 0.00004 -0.00002 0.00005 -0.00027 -0.00031 -0.00028 0.00086 -0.00030 0.00026 0.00047 -0.00016 -0.00011 0.00020 0.00148 0.00020 -0.00015 -0.00005 0.00025 -0.00008 0.00001 -0.00005 0.00023 0.00012 -0.00023 -0.00016 -0.00004 0.00007 -0.00041 0.00006 -0.00019 0.00024 0.00036 -0.00006 0.00001 0.00024 -0.00003 0.00013 -0.00017 -0.00016 -0.00005 -0.00004 -0.00009 -0.00019 0.00034 0.00003 0.00016 0.00026 0.00021 -0.00026 -0.00017 -0.00017 -0.00001 -0.00036 -0.00047 0.00024 0.00034 0.00014 0.00016 -0.00006 0.00025 0.00017 -0.00040 -0.00011 -0.00016 0.00016 -0.00001 0.00002 -0.00005 0.00005 0.00042 -0.00034 -0.00021 -0.00634 -0.00653 -0.00567 0.00125 0.00129 0.00078 0.00099 0.00096 0.00092 -0.00095 -0.00124 -0.00128 -0.00144 -0.00136 -0.00152 -0.00131 -0.00140 -0.00134 0.00172 0.00195 0.00190 0.00169 0.00193 0.00188 0.00036 0.00005 0.00075 0.00039 0.00008 0.00078 -0.00076 -0.00047 -0.00078 -0.00049 0.00056 0.00027 -0.00052 0.00039 0.00244 0.00155 0.00029 -0.00060 -0.00068 -0.00095 -0.00090 -0.00097 -0.00124 -0.00119 -0.00084 -0.00111 -0.00107 0.00007 0.00042 0.00020 0.00007 0.00042 0.00020 -0.00020 0.00015 -0.00007 0.00089 0.00110 0.00092 0.00058 0.00079 0.00061 0.00113 0.00134 0.00116 0.00044 0.00018 0.00071 0.00021 -0.00005 0.00048 0.00056 0.00030 0.00082 0.00033 0.00005 0.00007 0.00044 0.00017 0.00019 -0.00037 -0.00065 -0.00062 -0.00078 0.00013 -0.00063 0.00028 -0.00095 -0.00004 4.45706 3.27790 3.26708 3.18877 2.98305 2.77705 2.81718 2.77336 1.90536 2.79721 2.39477 1.87083 1.98377 2.83331 2.69260 2.71130 2.63541 2.50772 2.57356 1.92252 1.92992 2.91610 2.08412 2.94401 2.95371 2.08012 2.08309 2.07816 2.90235 2.09633 2.08278 2.08922 2.89138 2.07367 2.87034 2.07871 2.09854 1.72406 1.89626 1.94061 1.74585 2.04692 2.07104 1.85109 1.86475 2.12955 1.99519 2.12461 1.99717 2.18432 2.10120 2.09868 2.12716 2.06621 2.08777 1.93736 1.83630 1.84647 2.04566 1.83152 1.95876 1.98474 1.94088 1.82725 1.83045 1.94085 1.94271 1.83586 1.87407 1.99104 1.92169 1.95496 1.88438 1.82957 1.89833 1.90457 2.04901 1.90284 1.87613 1.90109 1.82607 1.93753 1.91152 1.97183 1.91007 1.94831 1.86974 1.72455 1.97987 1.94835 1.97545 1.88088 1.93205 1.88916 1.97558 1.89604 1.88818 2.11202 2.11157 2.05930 2.08564 2.11353 2.08359 1.05433 -0.75690 -3.06694 -2.95390 -1.01925 1.24506 -0.68878 -2.48478 1.54974 1.57250 -0.65679 -2.73320 0.61446 2.81967 -1.42164 -0.84529 1.21621 -2.96715 1.62494 -2.61555 -0.55695 1.45834 -2.71490 -0.52855 -1.71697 0.39298 2.57932 1.41243 -2.75636 -0.49944 -1.69721 0.41719 2.67411 0.21441 -2.90072 -2.96277 0.20528 2.77711 -0.39094 3.08717 -0.08572 -3.08765 0.08470 -0.01498 -3.12581 0.43095 -1.61576 2.58011 -1.73113 2.50534 0.41803 2.43063 0.38392 -1.70339 2.06563 -2.20349 -0.10646 -0.05844 1.95563 -2.23053 -2.16019 -0.14612 1.95091 -2.47954 1.69528 -0.44226 -0.32703 -2.43539 1.71026 1.77349 -0.33487 -2.47241 2.57894 0.59140 -1.54257 -1.63220 2.66345 0.52948 0.51899 -1.46855 2.68066 1.35800 -0.81098 -2.87764 -0.79997 -2.96895 1.24757 -3.04306 1.07115 -0.99551 0.67294 -2.49992 2.81543 -0.35743 -1.37015 1.74018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000476 0.000064 0.007312 0.002163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029348e-06 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 1 2 2 2 2 3 3 4 4 5 6 7 8 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 18 5 7 8 9 13 16 14 32 17 20 35 36 13 18 20 20 21 21 33 34 15 22 15 16 23 24 25 17 26 27 28 19 29 21 30 31 2.358 1.7343 1.7288 1.6882 1.5785 1.4696 1.4908 1.4676 1.0083 1.4804 1.2672 0.99 1.049 1.4992 1.425 1.4346 1.3948 1.327 1.3619 1.0173 1.0213 1.5431 1.1029 1.5579 1.5631 1.1007 1.1023 1.0997 1.5358 1.1094 1.1021 1.1056 1.5301 1.0974 1.5189 1.1 1.1105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 5 7 7 8 13 14 2 2 2 13 13 18 20 21 21 33 3 3 3 10 10 15 4 4 4 15 15 16 13 13 13 14 14 24 3 3 3 14 14 17 5 5 5 16 16 27 1 1 1 10 10 19 18 18 18 21 21 30 6 6 10 11 11 12 2 2 2 2 2 2 3 4 5 7 8 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 7 8 9 8 9 9 16 32 17 35 36 18 20 20 21 33 34 34 10 15 22 15 22 22 15 16 23 16 23 23 14 24 25 24 25 25 14 17 26 17 26 26 16 27 28 27 28 28 10 19 29 19 29 29 21 30 31 30 31 31 10 11 11 12 19 19 98.7972 108.6653 111.2048 99.9805 117.2971 118.6465 106.0326 106.8517 122.021 114.3045 121.6465 114.4183 125.1608 120.3929 120.2315 121.882 118.3849 119.6233 110.9899 105.205 105.8081 117.2164 104.941 112.2247 113.7407 111.2008 104.705 104.8636 111.1818 111.3122 105.1865 107.362 114.0795 110.0972 112.0206 107.9761 104.8298 108.7687 109.129 117.4101 109.0053 107.4928 108.9154 104.611 111.0001 109.5372 112.9874 109.4488 111.6307 107.1489 98.8365 113.4245 111.6129 113.1771 107.7577 110.7018 108.2262 113.1824 108.6581 108.1915 121.0185 120.9745 117.9896 119.4976 121.099 119.378 -DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0005|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 8 9 5 8 9 5 7 9 16 16 16 13 13 13 32 32 32 2 2 2 18 18 18 20 20 20 13 13 13 20 20 20 13 13 18 18 21 21 20 20 33 33 34 34 3 3 3 10 10 10 22 22 22 4 4 4 16 16 16 23 23 23 4 4 4 15 15 15 23 23 23 3 3 3 14 14 14 26 26 26 1 1 1 10 10 10 29 29 29 18 18 30 30 31 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 5 5 5 7 7 7 8 8 8 13 13 13 16 16 16 14 14 14 17 17 17 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 17 17 17 35 35 35 36 36 36 10 15 22 14 17 26 15 16 23 16 27 28 3 15 22 3 15 22 1 19 29 1 19 29 6 11 6 11 6 10 12 19 11 19 11 19 14 24 25 14 24 25 14 24 25 13 24 25 13 24 25 13 24 25 3 17 26 3 17 26 3 17 26 5 27 28 5 27 28 5 27 28 21 30 31 21 30 31 21 30 31 11 12 11 12 11 60.3845 -43.348 -175.7111 -168.8832 -58.0248 71.6616 -39.5356 -142.4418 88.749 90.041 -37.6862 -156.6539 35.2605 161.6262 -81.3805 -48.3491 69.7617 -169.918 93.1772 -149.7801 -31.8339 83.4585 -155.6642 -30.3928 -98.4719 22.4055 147.6768 80.9053 -157.931 -28.6586 -97.2652 23.8986 153.171 12.328 -166.1721 -169.7097 11.7901 159.0845 -22.4147 176.9115 -4.9339 -177.0494 4.764 -0.8749 -179.0615 24.7306 -92.5218 147.8812 -99.1311 143.6165 24.0196 139.3132 22.0608 -97.5361 118.3481 -126.2749 -6.1111 -3.3521 112.0249 -127.8113 -123.7581 -8.381 111.7828 -142.1182 97.0694 -25.3922 -18.7704 -139.5827 97.9557 101.549 -19.2633 -141.725 147.7367 33.8741 -88.4234 -93.5302 152.6071 30.3096 29.7038 -84.1588 153.5437 77.7889 -46.4683 -164.8805 -45.8606 -170.1179 71.4699 -174.3334 61.4093 -57.0029 38.601 -143.2423 161.3483 -20.495 -78.4493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.000000 3.173093 6.537116 2.446605 4.014278 5.384347 2.353208 7.481073 6.109264 7.503190 0.000000 4.033714 7.646610 4.681166 4.918264 6.703338 2.317447 8.941643 7.165972 8.236104 2.425163 0.000000 4.287486 9.684293 6.375635 7.216423 8.567046 4.627497 10.976345 9.381650 10.163316 4.118076 2.322840 0.000000 3.770141 5.896205 1.469638 3.527091 4.805329 2.964632 6.560667 5.390894 7.100129 1.499199 3.829870 5.606643 0.000000 6.106756 3.886884 2.420434 1.467592 3.406989 2.994700 4.598621 3.019490 5.190094 3.409916 5.009056 7.198670 2.463318 0.000000 4.768540 5.435033 2.393870 2.534172 4.777877 2.849678 6.071354 4.532877 6.712155 2.597096 4.398775 6.478026 1.543113 1.557941 0.000000 6.033723 3.592650 1.490811 2.501224 2.454440 3.253251 4.353478 3.442512 4.809687 3.140653 4.900290 6.866066 2.364860 1.563058 2.473795 0.000000 7.322137 2.814605 2.460586 3.469091 1.480398 4.694841 3.181744 3.251838 4.119983 4.566139 6.327012 8.185288 3.704600 2.648014 3.792048 1.535785 0.000000 2.358045 7.659190 3.161897 5.417013 6.322847 3.633943 8.528485 7.400210 8.591893 1.425047 2.821464 3.653042 2.458603 4.707294 3.823399 4.198925 5.442818 0.000000 3.166882 8.267139 4.295048 6.199597 6.900654 4.028745 9.319975 8.150351 8.967080 2.470925 2.479966 2.488262 3.798113 5.749713 5.065869 5.096721 6.279514 1.530068 0.000000 4.017823 6.466447 3.444552 3.671308 5.537430 1.267249 7.668163 5.931145 7.220607 1.434578 1.394751 3.605458 2.604360 3.624114 3.077372 3.577221 5.055072 2.481400 2.817494 0.000000 3.608211 8.460865 5.022057 6.005747 7.314803 3.492026 9.690616 8.154359 9.048108 2.778582 1.327024 1.361916 4.275144 5.884460 5.191354 5.523071 6.859411 2.462876 1.518895 2.360112 0.000000 3.194597 6.803938 2.063802 4.522541 5.665357 3.935315 7.289811 6.308804 8.074505 2.077630 4.413308 5.892412 1.102886 3.352643 2.210201 3.275882 4.420307 2.462384 3.974972 3.381371 4.635696 0.000000 6.880595 3.713817 3.036091 2.045874 3.525870 4.056783 4.052496 2.723005 5.168898 4.397968 6.092752 8.276633 3.246406 1.100744 2.208642 2.214823 2.720356 5.628104 6.758367 4.707470 6.957418 3.935055 0.000000 4.999640 5.937699 2.888908 3.303114 5.357939 3.927542 6.291882 4.976462 7.334661 3.418298 5.345635 7.318108 2.147438 2.196018 1.102318 3.160964 4.216201 4.441986 5.824023 4.082507 6.054352 2.323518 2.339315 0.000000 4.715503 5.987585 3.329060 2.584537 5.490636 2.451661 6.787644 4.908139 7.138821 2.740261 3.977468 6.120140 2.230555 2.218416 1.099730 3.291353 4.692035 4.020150 5.120575 2.795786 4.933794 2.849981 2.911510 1.781225 0.000000 6.126794 3.625924 2.130051 2.531132 2.454617 2.716034 4.748833 3.615762 4.534493 3.012502 4.295711 6.236296 2.785413 2.191621 3.034086 1.109361 2.147921 4.074348 4.662637 3.094971 4.945783 3.808397 3.040288 3.935755 3.581580 0.000000 7.282052 3.630608 2.514021 4.448057 2.056557 5.264894 3.834899 4.313269 4.761298 4.727773 6.575636 8.205205 3.951998 3.528240 4.410190 2.169199 1.102131 5.338548 6.110156 5.395914 6.903210 4.509657 3.673252 4.795669 5.365636 2.642436 0.000000 7.786708 2.909852 2.989660 3.716076 2.141710 5.353206 2.723450 3.142574 4.402364 5.217469 7.113808 9.046586 4.112548 2.782690 3.930621 2.215192 1.105565 6.128423 7.121719 5.777349 7.699085 4.694404 2.407048 4.087626 4.882613 3.062372 1.802328 0.000000 2.749471 7.631287 2.857204 5.785933 6.171589 4.390492 8.322739 7.521095 8.638221 2.094511 3.867059 4.579294 2.541221 4.854114 4.063976 4.136223 5.159867 1.097367 2.206123 3.369480 3.449063 2.297499 5.653715 4.524206 4.516294 4.185543 4.871975 5.799655 0.000000 3.126671 9.271724 5.102009 7.261703 7.840973 5.099962 10.261504 9.198529 9.978995 3.405461 3.383300 2.654688 4.618035 6.733459 5.955484 6.049391 7.162079 2.177410 1.100018 3.864199 2.198305 4.579864 7.705521 6.611311 6.026922 5.679613 6.885183 7.981884 2.570869 0.000000 4.170944 7.726323 4.147222 6.112046 6.288145 4.114249 8.812301 7.816048 8.314714 2.813960 2.910471 3.065876 4.018221 5.700341 5.305628 4.800994 5.815525 2.153395 1.110473 3.079803 2.149280 4.359149 6.704031 6.134320 5.486550 4.236506 5.556709 6.754538 2.510786 1.790504 0.000000 6.355782 4.309589 3.681933 1.008265 4.078408 1.682991 5.570303 3.344124 5.123023 3.471891 4.000095 6.304250 3.365481 2.007075 2.614206 2.736457 3.944367 4.875549 5.497667 2.846192 5.145236 4.410601 2.871676 3.579744 2.407366 2.435274 4.794218 4.398851 5.399209 6.577670 5.444985 0.000000 4.429549 10.412757 6.886677 8.082252 9.194129 5.533474 11.656555 10.199365 10.895890 4.728529 3.254108 1.017335 6.185588 7.956443 7.197967 7.511298 8.767181 3.983121 2.685500 4.440340 2.086475 6.346842 9.020921 7.984462 6.920564 6.913064 8.674999 9.642903 4.763460 2.430759 3.246401 7.200400 0.000000 4.937910 9.975711 6.998266 7.360268 8.997991 4.741766 11.346270 9.572748 10.381805 4.679126 2.513998 1.021264 6.151583 7.522574 6.827378 7.341722 8.705308 4.443998 3.414448 3.904000 2.054318 6.511535 8.603684 7.693059 6.323968 6.665911 8.828372 9.551802 5.439669 3.666397 3.944017 6.398364 1.762120 0.000000 11.011313 2.318987 6.322763 5.154269 3.543076 7.495113 0.989996 2.808723 3.188396 8.203213 9.616911 11.721110 7.242147 5.119538 6.584424 5.117149 4.064902 9.313668 10.142727 8.332595 10.439862 7.962788 4.449840 6.730032 7.231853 5.533284 4.778435 3.493438 9.147405 11.104890 9.678154 6.029212 12.439603 12.040980 0.000000 8.233190 2.410131 4.390351 1.501101 3.006360 3.934085 3.542551 1.049028 3.410922 5.288234 6.212391 8.464704 4.689800 2.342287 3.775381 2.988012 3.279997 6.633827 7.362328 4.995376 7.257292 5.662860 2.352187 4.357332 4.012719 3.047917 4.355386 3.366504 6.869960 8.428801 7.106291 2.314661 9.312945 8.616172 3.829720 0.000000 0.4955112 0.0816214 0.0767964 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 240 241 241 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 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= 12720 NPrTT= 63660 LenC2= 10931 LenP2D= 34393. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 1.60D-03 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1393.50289251108 -1392.77875205203 0.724140459054 -1393.71714665136 -0.938394599333 -1393.98256266274 -0.265416011383 -1394.07694101955 -0.094378356802 -1394.10546689961 -0.028525880060 -1394.10767323339 -0.002206333785 -1394.10788592373 -0.000212690341 -1394.10796354554 -0.000077621809 -1394.10796894077 -0.000005395234 -1394.10796955942 -0.000000618641 -1394.10796973982 -0.000000180406 -1394.10796978849 -0.000000048666 -1394.10796979578 -0.000000007289 -1394.10796979663 -0.000000000851 -1394.10796979683 -0.000000000199 -1394.10796979681 0.000000000014 -1394.10796979677 0.000000000038 -1394.10796980 18 1.381720840670e+03 -7.250458025099e+03 2.486550725892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 207613 IEndB= 207613 NGot= 402653184 MDV= 402524462 LenX= 402524462 LenY= 402462020 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 3.74809966e+00 1.12867288e+00 1.06556209e+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 53 15 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010740833 -0.006982395 0.014815766 0.029810696 0.014412785 0.076191003 -0.006125235 0.018035173 0.006860712 -0.003519142 -0.032615002 -0.024074991 0.007442543 0.021143394 -0.013756650 -0.057582862 -0.045328801 -0.017065289 -0.025758984 0.015818359 0.028317537 0.014405132 -0.039331930 0.010625430 -0.063740015 -0.034755493 -0.120371619 0.018907170 0.004368624 0.002334508 0.002908436 0.000615390 0.000681508 -0.007285578 -0.004145785 0.009341086 0.010689117 0.002916828 -0.001907523 -0.004817747 0.002735735 0.004711113 0.008281055 -0.011689434 0.013776159 -0.002706142 0.007938572 0.003046596 0.015662104 0.019886345 -0.004470494 -0.012454349 0.008804710 -0.001320212 0.002939895 0.015797067 -0.008062391 0.055304103 0.049989335 0.021710169 -0.001817025 -0.005984623 -0.007744841 0.006883438 -0.009258169 -0.007444004 0.007976026 0.007690439 -0.003976706 -0.001100411 0.004395109 -0.000331809 -0.003192857 0.006429203 0.000219117 -0.008458001 -0.001809291 0.005169823 0.003579820 -0.006955571 0.005173784 0.000255299 -0.002335315 -0.000192561 0.000153203 -0.010302656 -0.006284789 -0.003961484 -0.005722592 -0.000303092 -0.000719825 -0.005961278 0.002466473 0.000517509 0.004876795 0.006282429 0.007115769 0.010407589 0.001736212 -0.004371510 -0.004905319 -0.003657753 0.001535301 0.003581752 -0.003898547 0.002503718 0.008240449 0.011403848 0.120371619 0.021288038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1394.15708326968 -1394.15712350661 -0.000040236936 -1394.15712149790 0.000002008719 -1394.15712416318 -0.000002665285 -1394.15712416236 0.000000000817 -1394.15712420408 -0.000000041717 -1394.15712420748 -0.000000003400 -1394.15712420767 -0.000000000188 -1394.15712420773 -0.000000000066 -1394.15712420771 0.000000000027 -1394.15712421 10 1.380546731914e+03 -7.200487087702e+03 2.462142573313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 207613 IEndB= 207613 NGot= 402653184 MDV= 402524462 LenX= 402524462 LenY= 402462020 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.510194 -18.800419 -18.788611 -18.786290 -18.782732 -18.779716 -18.762166 -18.732717 -14.087476 -14.077785 -14.028553 -10.068763 -10.047222 -10.030813 -10.024949 -9.980662 -9.976683 -9.970713 -9.965329 -9.933048 -6.478231 -4.695059 -4.694429 -4.693832 -1.009467 -0.982644 -0.974449 -0.957204 -0.939973 -0.926582 -0.908147 -0.904952 -0.866623 -0.852615 -0.768194 -0.731371 -0.721488 -0.666546 -0.658004 -0.628087 -0.623773 -0.589065 -0.577607 -0.558789 -0.551386 -0.529977 -0.509665 -0.508258 -0.500170 -0.482353 -0.477858 -0.473897 -0.454371 -0.441364 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0.612466 0.618462 0.631673 0.639866 0.648520 0.680069 0.685911 0.707646 0.717112 0.743342 0.750664 0.756041 0.757272 0.767642 0.778169 0.784581 0.792687 0.803515 0.814496 0.818428 0.838631 0.843172 0.858092 0.861342 0.878314 0.888590 0.908340 0.923077 0.935893 0.946934 0.956128 0.969516 0.985160 0.993901 1.004986 1.017256 1.028150 1.044695 1.057611 1.071784 1.078288 1.108507 1.119961 1.129798 1.149202 1.156333 1.188179 1.215655 1.250632 1.271022 1.273212 1.311946 1.342051 1.398658 1.425928 1.441522 1.514544 1.527802 1.587603 1.708999 1.726620 1.764292 1.797247 4.609652 4.618583 4.703612 6.157709 12.280425 22.332519 22.398468 22.416242 22.453740 22.522032 22.553040 22.577188 22.617449 22.651998 31.408730 31.452975 31.514617 41.407391 41.444178 41.493693 41.517454 41.523246 41.547818 41.563120 166.498294 106.133886 29.117036 29.117772 29.117230 29.118126 29.116195 29.116965 29.118709 22.045342 22.045406 22.044474 15.959114 15.957883 15.960425 15.959931 15.959602 15.954920 15.957281 15.958145 15.955199 15.611025 14.678560 14.679310 14.674423 2.257947 2.384386 2.479253 2.493276 2.075227 2.682016 2.259460 2.617702 2.859216 2.078251 1.603932 1.716045 1.740113 1.268888 1.774902 1.744262 0.983714 1.586895 2.019766 1.573314 1.632242 1.642466 1.591759 1.493829 1.519638 1.501300 1.405301 1.447637 1.568504 1.633416 1.522783 1.600607 1.447548 1.492971 1.826375 1.896727 1.394017 1.382794 1.881838 1.910722 1.635359 1.995114 1.446874 2.157526 1.974018 2.253951 2.268198 2.267434 2.079569 1.743206 2.196975 2.213450 2.155710 2.176564 1.223835 1.909413 0.682531 1.874402 2.282638 2.388600 1.530045 1.861981 3.266748 1.947633 1.141810 1.947412 0.891234 1.982062 1.079449 1.843236 1.374707 1.507981 1.710951 1.621271 1.720645 1.623092 1.745556 1.866158 1.559377 1.928680 1.867837 1.767401 1.779732 1.548604 1.550706 1.899704 1.905251 1.344975 1.542766 1.951716 1.729570 1.726418 1.507247 1.685707 2.065465 1.716993 2.024337 1.839506 1.739514 1.736800 1.574715 1.959503 1.570119 2.371584 1.842422 2.027480 2.030495 1.961257 1.640971 1.823375 2.128198 1.721749 1.640795 2.054925 2.312299 1.958137 2.030531 2.139207 2.268129 2.420205 2.091034 2.230224 2.458588 2.310563 2.283094 2.547879 2.473180 2.279056 2.012960 2.657538 2.230168 2.467811 2.382542 2.612029 2.135388 2.142514 2.232154 2.399623 2.312805 2.285535 2.467843 2.175879 2.398793 2.425944 2.310909 2.358512 2.727687 2.591312 2.386442 2.353673 2.449297 2.388878 2.607758 2.414201 2.384408 2.309581 2.806602 2.990587 2.618698 2.687330 2.952493 2.816880 2.853416 2.830432 2.769902 2.848088 2.835332 2.832979 2.815276 2.810163 2.805222 2.793612 2.991992 2.939418 2.645201 2.758014 2.904013 2.589966 2.725226 2.909031 2.733672 3.105695 2.925347 2.971829 3.206758 3.035061 3.091928 2.753400 3.427756 3.602665 3.846322 3.999432 4.204392 4.383869 4.922549 3.731961 5.188498 5.080049 5.234396 5.201910 11.463054 11.465318 11.522430 25.390991 2.782523 57.391644 57.405579 57.411699 57.397449 57.408481 57.400698 57.381733 57.387502 57.376520 80.070975 80.074017 80.070352 105.856950 105.852870 105.850042 105.845455 105.844402 105.843281 105.845409 431.334163 1.380546731914D+03 PT12453.200S 2018-03-21T10:24:31.000+01:00 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 I P O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H 0.006382 1.417186 -0.252017 -0.505079 -0.480227 -0.232339 -0.702973 -0.738520 -0.573088 -0.108005 -0.050452 -0.580887 -0.075284 -0.102036 -0.537968 0.008967 -0.416176 -0.544772 -0.509122 0.135714 0.217059 0.257743 0.289670 0.253913 0.274837 0.270484 0.249559 0.243253 0.339545 0.265352 0.281788 0.384922 0.325257 0.346574 0.407671 0.433070 0.00000 -18.77972 -18.76217 -18.73272 -14.08748 -14.07779 -14.02855 -10.06876 -10.04722 -10.03081 -10.02495 -9.98066 -9.97668 -9.97071 -9.96533 -9.93305 -6.47823 -4.69506 -4.69443 -4.69383 -1.00947 -0.98264 -0.97445 -0.95720 -0.93997 -0.92658 -0.90815 -0.90495 -0.86662 -0.85261 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71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.51019 -18.80042 -18.78861 -18.78629 -18.78273 -18.77972 -18.76217 -18.73272 -14.08748 -14.07779 -14.02855 -10.06876 -10.04722 -10.03081 -10.02495 -9.98066 -9.97668 -9.97071 -9.96533 -9.93305 -6.47823 -4.69506 -4.69443 -4.69383 -1.00947 -0.98264 -0.97445 -0.95720 -0.93997 -0.92658 -0.90815 -0.90495 -0.86662 -0.85261 -0.76819 -0.73137 -0.72149 -0.66655 -0.65800 -0.62809 -0.62377 -0.58907 -0.57761 -0.55879 -0.55139 -0.52998 -0.50967 -0.50826 -0.50017 -0.48235 -0.47786 -0.47390 -0.45437 -0.44136 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.03987 0.94875 0.88433 1.03375 0.90472 0.61001 0.83623 0.65823 0.04042 0.04425 0.03601 0.74225 1.22733 0.95367 1.02823 1.04304 0.21484 1.82923 1.82758 1.83159 0.16586 0.16632 0.16437 0.54462 0.52626 0.58488 0.30884 0.29717 0.17010 1.13246 0.85925 0.95083 0.92099 1.01861 1.12770 1.24664 0.23444 0.36993 0.39875 1.13220 0.85966 0.92573 0.92130 1.16703 1.17901 1.13441 0.41520 0.42831 0.36835 1.13244 0.85937 0.94012 0.94167 1.14786 1.15685 1.09434 0.42525 0.43203 0.37064 1.13239 0.85933 0.95666 0.87009 1.11422 1.10521 1.19730 0.29253 0.33295 0.43114 1.13237 0.85951 0.93747 0.95216 1.10558 1.15840 1.17233 0.38702 0.48743 0.49349 1.13231 0.85956 0.92905 0.95073 1.13245 1.10552 1.21400 0.43461 0.42704 0.53884 1.13275 0.85901 0.97224 0.99499 1.15347 1.19971 0.95502 0.48005 0.49122 0.34667 1.15925 0.83099 0.82727 0.68708 1.01388 1.02920 1.02541 0.16439 0.15199 0.21512 1.15961 0.83045 0.87641 0.71939 0.91731 1.07383 0.98339 -0.02761 0.22229 0.28103 1.15910 0.83128 0.82668 0.73944 1.00567 1.02350 1.11663 0.22139 0.24213 0.41777 1.17452 0.81396 0.75379 0.56633 0.79492 0.86829 0.84696 0.01928 0.12039 0.11257 1.17447 0.81406 0.74449 0.54861 0.93325 0.78569 0.81835 0.18302 0.03888 0.09425 1.17424 0.81414 0.72403 0.65525 0.86169 0.89454 0.92897 0.08711 0.14934 0.22849 1.17449 0.81391 0.75137 0.54082 0.80881 0.82634 0.90774 -0.00959 0.03959 0.11233 1.17440 0.81409 0.74406 0.67981 0.85406 0.95348 0.77934 0.09104 0.17778 0.11134 1.17456 0.81415 0.73640 0.72459 0.79195 0.87826 0.83873 0.12103 0.22880 0.16643 1.17420 0.81417 0.72568 0.64617 0.94463 0.88960 0.86932 0.26293 0.11330 0.09652 1.17448 0.81434 0.79386 0.22467 0.86283 0.81123 0.82203 0.04087 0.14011 0.16365 1.17450 0.81420 0.78024 0.27688 0.83063 0.90542 0.77602 -0.02283 0.12966 0.11385 0.51619 0.21082 0.51781 0.19937 0.51223 0.23452 0.50589 0.21461 0.51032 0.23530 0.50994 0.24060 0.51031 0.25338 0.50989 0.13480 0.50726 0.22292 0.50099 0.21499 0.44305 0.15362 0.48942 0.17223 0.48180 0.16355 0.47012 0.13594 0.41583 0.13988 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 I P O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.036557 1.373824 -0.259590 -0.531207 -0.500556 -0.291822 -0.685765 -0.724108 -0.585132 -0.104588 -0.036109 -0.583587 -0.071018 -0.135078 -0.517815 0.034189 -0.379412 -0.474895 -0.536526 0.151914 0.221431 0.272998 0.282822 0.253253 0.279499 0.254380 0.249458 0.236310 0.355305 0.269814 0.284013 0.403323 0.338353 0.354649 0.393937 0.444293 0.00000 4.24895403e+00 1.27518189e+00 9.19581771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.7998 3.2412 2.3373 11.5154 -139.9563 -150.6728 -151.3550 10.1966 -46.6699 -9.2493 7.3717 -3.3448 -4.0270 10.1966 -46.6699 -9.2493 194.8049 33.4535 78.0264 8.9923 12.9331 4.8367 79.2896 4.2958 11.8207 -13.9073 -9447.7059 -1087.1829 -1805.2168 -195.6867 -1922.5523 -481.3420 -158.9768 -840.6533 -176.1926 -1984.0711 -2135.5273 -474.6583 -168.6378 -217.3394 -181.5154 0 -1394.1571242 4.122E-9 6.347E-5 5.4806989,-2.486758,-2.9939409,7.580906,-34.6978926,-6.8766649 C01 [X(C9H15I1N3O7P1)] 4.248954 1.2751819 0.9195818 @ 0.000021744 -0.000009765 0.000008475 -0.000059819 -0.000249340 0.000174002 -0.000012655 -0.000026909 0.000006593 -0.000049295 -0.000016217 -0.000018754 0.000080393 0.000102941 -0.000003651 -0.000020956 -0.000051453 0.000006479 -0.000005982 -0.000025606 0.000031198 -0.000186069 0.000270464 0.000019696 -0.000010068 0.000061270 -0.000064805 0.000102690 0.000059555 0.000025340 0.000026313 -0.000035672 0.000032422 -0.000051753 -0.000004947 -0.000002506 0.000007171 0.000039690 0.000010305 -0.000031373 0.000031716 -0.000027147 0.000036802 -0.000064966 -0.000037952 0.000016190 -0.000007405 0.000021387 -0.000059352 -0.000051200 -0.000077618 -0.000064924 -0.000003784 0.000005951 -0.000007993 -0.000008436 0.000054393 0.000007501 0.000024953 -0.000084825 -0.000030327 0.000023588 -0.000092313 -0.000031124 -0.000001271 -0.000026273 -0.000009646 -0.000011349 -0.000017806 0.000014281 -0.000024541 0.000019584 -0.000029015 0.000009963 0.000010316 -0.000009200 0.000018390 0.000017587 0.000030508 0.000010511 0.000059124 0.000010251 0.000004440 0.000005232 0.000031474 -0.000032691 0.000000590 -0.000011796 0.000002867 0.000007605 0.000025228 -0.000001241 -0.000034621 -0.000026240 0.000024624 0.000011483 0.000020459 0.000021164 0.000005605 -0.000009734 -0.000001624 -0.000017774 -0.000023495 0.000030598 -0.000014918 0.000309811 -0.000108316 -0.000012405 419.990431 AuxInfo=1/0/N:15,19,17,14,16,18,21,13,20,1,12,11,10,4,6,7,8,9,5,3,2/E:(16,17)/CRV:7.3,9.3,12.2,15.1,18.1,21.4/rA:36IP4OOOO1OOO1NN2NCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s2;;s2;s2;s2;;;;s3s10;s4;s13s14;s3s14;s5s16;s1s10;s18;s6s10s11;s11s12s19;s13;s14;s15;s15;s16;s17;s17;s18;s19;s19;s4;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000276666 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C9H15IN3O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 419.990431 0 1 AuxInfo=1/0/N:15,19,17,14,16,18,21,13,20,1,12,11,10,4,6,7,8,9,5,3,2/E:(16,17)/CRV:7.3,9.3,12.2,15.1,18.1,21.4/rA:36IP4OOOO1OOO1NN2NCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s2;;s2;s2;s2;;;;s3s10;s4;s13s14;s3s14;s5s16;s1s10;s18;s6s10s11;s11s12s19;s13;s14;s15;s15;s16;s17;s17;s18;s19;s19;s4;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19999.inp" -scrdir="/scratch/" chk=000276666-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276666 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 36 127 31 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 5 1 0 0 0 0 0 0 0 2 2 2 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| 0.000777 0.000126 0.115048 0.028748 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.174926e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1963.6406220733 249 571 249 84 84 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 0 419.990431 AuxInfo=1/0/N:15,19,17,14,16,18,21,13,20,1,12,11,10,4,6,7,8,9,5,3,2/E:(16,17)/CRV:7.3,9.3,12.2,15.1,18.1,21.4/rA:36IP4OOOO1OOO1NN2NCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s2;;s2;s2;s2;;;;s3s10;s4;s13s14;s3s14;s5s16;s1s10;s18;s6s10s11;s11s12s19;s13;s14;s15;s15;s16;s17;s17;s18;s19;s19;s4;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.579499 0.000000 4.880759 4.999257 0.000000 6.862064 3.664867 3.631697 0.000000 8.371665 1.734290 3.677455 3.644179 0.000000 5.120945 5.621015 3.631454 2.619175 4.978422 0.000000 10.313651 1.728798 5.536177 4.759956 2.629371 6.916309 0.000000 9.053533 1.688174 4.869197 2.505271 2.780594 4.923555 2.617308 0.000000 10.641138 1.578496 6.224386 4.672337 2.734920 6.328172 2.825485 2.810087 0.000000 3.173092 6.537116 2.446605 4.014278 5.384347 2.353209 7.481073 6.109264 7.503191 0.000000 4.033714 7.646610 4.681166 4.918264 6.703338 2.317447 8.941642 7.165972 8.236104 2.425163 0.000000 4.287486 9.684292 6.375635 7.216423 8.567046 4.627498 10.976345 9.381650 10.163316 4.118076 2.322840 0.000000 3.770140 5.896206 1.469638 3.527092 4.805330 2.964632 6.560667 5.390894 7.100129 1.499199 3.829869 5.606643 0.000000 6.106756 3.886884 2.420434 1.467592 3.406989 2.994700 4.598620 3.019490 5.190093 3.409917 5.009056 7.198670 2.463319 0.000000 4.768540 5.435033 2.393870 2.534172 4.777877 2.849677 6.071353 4.532876 6.712155 2.597096 4.398774 6.478026 1.543114 1.557941 0.000000 6.033722 3.592651 1.490810 2.501224 2.454440 3.253251 4.353478 3.442512 4.809687 3.140653 4.900290 6.866066 2.364860 1.563057 2.473794 0.000000 7.322137 2.814606 2.460585 3.469092 1.480398 4.694841 3.181743 3.251839 4.119983 4.566139 6.327012 8.185289 3.704601 2.648014 3.792048 1.535786 0.000000 2.358044 7.659190 3.161897 5.417013 6.322847 3.633943 8.528486 7.400211 8.591893 1.425046 2.821464 3.653042 2.458603 4.707294 3.823399 4.198925 5.442818 0.000000 3.166882 8.267140 4.295049 6.199597 6.900655 4.028746 9.319975 8.150351 8.967080 2.470925 2.479967 2.488262 3.798113 5.749713 5.065870 5.096722 6.279515 1.530068 0.000000 4.017823 6.466448 3.444552 3.671308 5.537430 1.267250 7.668163 5.931146 7.220607 1.434578 1.394751 3.605458 2.604360 3.624115 3.077372 3.577222 5.055072 2.481400 2.817494 0.000000 3.608212 8.460865 5.022057 6.005747 7.314803 3.492026 9.690617 8.154360 9.048108 2.778582 1.327024 1.361916 4.275145 5.884460 5.191355 5.523072 6.859412 2.462876 1.518895 2.360112 0.000000 3.194596 6.803938 2.063803 4.522542 5.665357 3.935315 7.289811 6.308805 8.074505 2.077630 4.413308 5.892412 1.102886 3.352643 2.210202 3.275882 4.420307 2.462384 3.974971 3.381371 4.635696 0.000000 6.880595 3.713817 3.036091 2.045874 3.525871 4.056783 4.052496 2.723005 5.168897 4.397968 6.092752 8.276633 3.246406 1.100744 2.208642 2.214823 2.720357 5.628105 6.758367 4.707471 6.957419 3.935055 0.000000 4.999640 5.937699 2.888908 3.303114 5.357939 3.927541 6.291881 4.976462 7.334661 3.418298 5.345635 7.318108 2.147439 2.196018 1.102319 3.160964 4.216201 4.441986 5.824023 4.082507 6.054353 2.323518 2.339315 0.000000 4.715502 5.987585 3.329060 2.584537 5.490636 2.451660 6.787644 4.908139 7.138821 2.740261 3.977467 6.120140 2.230555 2.218416 1.099730 3.291352 4.692035 4.020150 5.120575 2.795786 4.933794 2.849981 2.911510 1.781225 0.000000 6.126793 3.625924 2.130051 2.531133 2.454617 2.716035 4.748833 3.615763 4.534493 3.012502 4.295711 6.236296 2.785413 2.191621 3.034086 1.109362 2.147921 4.074349 4.662637 3.094971 4.945783 3.808397 3.040289 3.935756 3.581581 0.000000 7.282052 3.630608 2.514021 4.448057 2.056557 5.264894 3.834899 4.313270 4.761298 4.727774 6.575635 8.205205 3.951998 3.528239 4.410190 2.169200 1.102131 5.338549 6.110156 5.395914 6.903210 4.509657 3.673253 4.795669 5.365636 2.642436 0.000000 7.786708 2.909853 2.989659 3.716076 2.141710 5.353205 2.723450 3.142574 4.402363 5.217469 7.113807 9.046585 4.112548 2.782689 3.930620 2.215192 1.105564 6.128423 7.121719 5.777349 7.699085 4.694404 2.407048 4.087626 4.882612 3.062372 1.802328 0.000000 2.749471 7.631287 2.857204 5.785933 6.171589 4.390492 8.322739 7.521095 8.638220 2.094510 3.867059 4.579294 2.541220 4.854114 4.063977 4.136223 5.159867 1.097368 2.206123 3.369480 3.449064 2.297499 5.653715 4.524207 4.516294 4.185543 4.871974 5.799655 0.000000 3.126671 9.271724 5.102009 7.261703 7.840972 5.099962 10.261504 9.198529 9.978995 3.405461 3.383300 2.654688 4.618035 6.733459 5.955484 6.049391 7.162079 2.177410 1.100017 3.864199 2.198305 4.579864 7.705521 6.611311 6.026921 5.679612 6.885183 7.981883 2.570868 0.000000 4.170944 7.726323 4.147223 6.112046 6.288145 4.114250 8.812301 7.816049 8.314714 2.813960 2.910472 3.065876 4.018220 5.700341 5.305628 4.800994 5.815526 2.153395 1.110473 3.079803 2.149280 4.359148 6.704031 6.134320 5.486549 4.236506 5.556710 6.754538 2.510786 1.790504 0.000000 6.355781 4.309589 3.681933 1.008265 4.078408 1.682990 5.570303 3.344124 5.123023 3.471891 4.000095 6.304249 3.365481 2.007075 2.614205 2.736457 3.944368 4.875548 5.497667 2.846192 5.145236 4.410601 2.871676 3.579743 2.407366 2.435274 4.794218 4.398850 5.399209 6.577669 5.444985 0.000000 4.429548 10.412757 6.886678 8.082252 9.194129 5.533475 11.656555 10.199365 10.895890 4.728529 3.254109 1.017336 6.185588 7.956443 7.197968 7.511298 8.767182 3.983121 2.685500 4.440340 2.086475 6.346841 9.020922 7.984463 6.920564 6.913064 8.674999 9.642903 4.763460 2.430759 3.246401 7.200400 0.000000 4.937909 9.975711 6.998266 7.360267 8.997990 4.741766 11.346269 9.572748 10.381805 4.679126 2.513997 1.021263 6.151582 7.522574 6.827377 7.341722 8.705308 4.443997 3.414447 3.903999 2.054317 6.511534 8.603684 7.693058 6.323968 6.665910 8.828371 9.551801 5.439668 3.666397 3.944016 6.398363 1.762120 0.000000 11.011313 2.318987 6.322763 5.154269 3.543077 7.495113 0.989997 2.808722 3.188396 8.203214 9.616911 11.721110 7.242148 5.119537 6.584424 5.117149 4.064901 9.313668 10.142727 8.332596 10.439862 7.962788 4.449840 6.730031 7.231853 5.533284 4.778435 3.493438 9.147405 11.104889 9.678155 6.029212 12.439604 12.040979 0.000000 8.233190 2.410131 4.390351 1.501101 3.006360 3.934085 3.542550 1.049028 3.410922 5.288235 6.212390 8.464704 4.689801 2.342287 3.775381 2.988012 3.279997 6.633827 7.362329 4.995377 7.257292 5.662861 2.352187 4.357333 4.012719 3.047918 4.355386 3.366503 6.869960 8.428801 7.106291 2.314662 9.312945 8.616172 3.829719 0.000000 C9H15IN3O7P 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 0 419.990431 AuxInfo=1/0/N:15,19,17,14,16,18,21,13,20,1,12,11,10,4,6,7,8,9,5,3,2/E:(16,17)/CRV:7.3,9.3,12.2,15.1,18.1,21.4/rA:36IP4OOOO1OOO1NN2NCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s2;;s2;s2;s2;;;;s3s10;s4;s13s14;s3s14;s5s16;s1s10;s18;s6s10s11;s11s12s19;s13;s14;s15;s15;s16;s17;s17;s18;s19;s19;s4;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4955112 0.0816214 0.0767964 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= 12720 NPrTT= 63660 LenC2= 10931 LenP2D= 34393. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 1.60D-03 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1393.54197107740 -1392.62857488694 0.913396190462 -1393.62639663117 -0.997821744233 -1393.99617339070 -0.369776759528 -1394.10930865339 -0.113135262689 -1394.14763702587 -0.038328372485 -1394.15604174087 -0.008404715002 -1394.15684616040 -0.000804419528 -1394.15708704239 -0.000240881986 -1394.15710865600 -0.000021613609 -1394.15711354436 -0.000004888361 -1394.15711456906 -0.000001024706 -1394.15711477177 -0.000000202704 -1394.15711481456 -0.000000042788 -1394.15711481689 -0.000000002331 -1394.15711481734 -0.000000000454 -1394.15711481738 -0.000000000035 -1394.15711481742 -0.000000000043 -1394.15711482 18 1.380547264936e+03 -7.200488951858e+03 2.462143950031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 208021 IEndB= 208021 NGot= 402653184 MDV= 402524054 LenX= 402524054 LenY= 402461612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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= 402652571 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 5.03D+02 1.22D+01. AX will form 111 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.03D+02 2.33D+00. 108 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 4.62D-01 5.95D-02. 108 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 3.14D-04 1.25D-03. 94 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 5.82D-08 1.75D-05. 11 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 5.04D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.34D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.256 8.559 175.604 6.280 -6.558 138.222 463.021 49.060 324.542 26.470 -10.051 268.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4594.800S 2018-03-21T10:43:50.000+01:00 -76.51019 -18.80039 -18.78861 -18.78630 -18.78273 -18.77972 -18.76216 -18.73272 -14.08745 -14.07778 -14.02854 -10.06876 -10.04721 -10.03079 -10.02493 -9.98063 -9.97668 -9.97070 -9.96532 -9.93302 -6.47823 -4.69506 -4.69443 -4.69383 -1.00946 -0.98263 -0.97444 -0.95720 -0.93997 -0.92658 -0.90814 -0.90495 -0.86662 -0.85261 -0.76819 -0.73135 -0.72148 -0.66653 -0.65799 -0.62808 -0.62374 -0.58905 -0.57760 -0.55878 -0.55138 -0.52997 -0.50965 -0.50824 -0.50016 -0.48234 -0.47785 -0.47388 -0.45437 -0.44135 -0.43363 -0.42830 -0.41954 -0.41531 -0.40277 -0.39651 -0.38515 -0.37560 -0.37002 -0.35676 -0.34749 -0.34475 -0.33947 -0.32626 -0.32236 -0.30434 -0.28471 -0.27733 -0.26769 -0.26695 -0.26545 -0.26304 -0.25533 -0.25381 -0.24988 -0.24730 -0.24533 -0.23885 -0.23233 -0.22194 -0.12034 -0.09827 -0.04595 -0.02119 -0.00096 0.00601 0.01451 0.02569 0.02928 0.03788 0.04208 0.04883 0.05995 0.06563 0.07402 0.07841 0.08371 0.08515 0.09105 0.09871 0.10036 0.10635 0.11477 0.11986 0.12350 0.13333 0.14074 0.14324 0.14389 0.15431 0.16695 0.17289 0.18076 0.19549 0.20670 0.21725 0.22796 0.23051 0.24139 0.25052 0.25770 0.26055 0.26633 0.28437 0.28939 0.29448 0.30048 0.30254 0.31544 0.32190 0.33800 0.34286 0.35620 0.36125 0.36437 0.36896 0.37550 0.38303 0.38615 0.40094 0.40702 0.42561 0.42757 0.43535 0.44157 0.44811 0.46084 0.46705 0.47251 0.48573 0.48660 0.51543 0.52270 0.54022 0.55306 0.56585 0.58593 0.61245 0.61845 0.63168 0.63986 0.64850 0.68010 0.68592 0.70766 0.71714 0.74335 0.75069 0.75603 0.75727 0.76766 0.77816 0.78458 0.79268 0.80351 0.81448 0.81843 0.83864 0.84321 0.85810 0.86133 0.87833 0.88858 0.90834 0.92309 0.93590 0.94695 0.95613 0.96953 0.98520 0.99390 1.00500 1.01727 1.02817 1.04471 1.05761 1.07181 1.07830 1.10852 1.11999 1.12981 1.14922 1.15634 1.18818 1.21568 1.25063 1.27106 1.27321 1.31196 1.34205 1.39866 1.42596 1.44153 1.51457 1.52780 1.58762 1.70905 1.72662 1.76429 1.79725 4.60966 4.61858 4.70361 6.15771 12.28055 22.33253 22.39848 22.41626 22.45376 22.52205 22.55306 22.57719 22.61746 22.65202 31.40874 31.45299 31.51463 41.40740 41.44418 41.49369 41.51746 41.52325 41.54782 41.56312 166.49830 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 I P O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.036415 1.373860 -0.259737 -0.531325 -0.500536 -0.291904 -0.685740 -0.724090 -0.585138 -0.104782 -0.036123 -0.583582 -0.070900 -0.134432 -0.517952 0.034078 -0.379395 -0.474654 -0.536817 0.151984 0.221537 0.273064 0.282682 0.253224 0.279410 0.254297 0.249469 0.236336 0.355222 0.269805 0.284045 0.403347 0.338339 0.354635 0.393930 0.444258 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 I P O O O O O O O N N N C C C C C C C C C -0.036415 1.373860 -0.259737 -0.127978 -0.500536 -0.291904 -0.291811 -0.279832 -0.585138 -0.104782 -0.036123 0.109391 0.202164 0.148250 0.014682 0.288375 0.106410 -0.119432 0.017033 0.151984 0.221537 0.00000 -4.46068631e+00 -3.27847375e-01 -7.26459250e-01 2.73256267e+02 8.55871779e+00 1.75603854e+02 6.28031142e+00 -6.55769871e+00 1.38221584e+02 -6.2977 0.0012 0.0013 0.0013 2.4387 9.0966 15.1248 23.1764 40.2549 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 14.6513 21.9675 40.2091 54.7954 63.7350 75.1622 80.2263 107.9787 125.8785 144.5163 169.8858 187.9751 203.9554 211.0222 235.1781 242.5374 269.7709 305.0935 315.7570 343.7490 349.4032 354.5772 366.9793 369.8567 400.2290 420.2602 449.8278 460.2861 476.8968 506.6601 523.7971 552.3610 557.1655 585.9162 614.7147 624.3298 670.6114 693.3035 698.3602 721.4111 736.8661 760.0976 791.8241 810.0211 817.6462 872.6311 886.8526 909.7293 936.7422 961.4021 963.7069 978.3650 990.0163 1011.5789 1018.2189 1043.8568 1062.7791 1076.9074 1082.3444 1086.9215 1102.8583 1110.4091 1132.5603 1179.6322 1190.3503 1197.6575 1225.0096 1239.6980 1242.7262 1252.4551 1265.5069 1285.1519 1297.8910 1304.0528 1308.6626 1346.1662 1350.5632 1366.2335 1410.3637 1418.2647 1432.1023 1447.0494 1461.2438 1462.6536 1591.9523 1595.6478 1650.3382 2580.2700 2976.8172 2989.1115 3019.2272 3041.9208 3058.1305 3079.0391 3098.9553 3103.6204 3118.3449 3125.0341 3253.5337 3523.0667 3606.8908 3679.3611 8.6992 9.9597 6.9902 6.9437 7.9221 9.1841 9.3811 2.6591 2.8019 4.5022 4.4541 7.6052 5.8733 7.0758 4.5107 3.7040 5.4869 3.9743 4.7910 3.8197 6.3470 3.8324 4.5495 6.0136 5.5786 5.9251 4.8617 2.1281 2.5013 2.2571 1.9792 7.0680 4.8033 4.1768 4.7107 7.6243 1.5375 4.1013 8.6592 7.0816 7.3669 5.2368 2.2344 2.2659 2.0856 3.4865 2.9041 2.5027 3.8446 2.4461 6.4026 3.9637 2.3513 1.7462 1.4726 2.7641 1.9688 2.4900 6.0934 3.1624 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