Gaussian 09 GINC-KIMIK2034 CBGUSER 000088843 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.0937219999998 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,11,13,12,14,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,21.4,22.4/rA:46P4P4OOOOO1O1C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10s11;s9;s10s13;s3;s4;s5;s6;s15;s16;s17;s18;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10360.inp" -scrdir="/scratch/" chk=000088843.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000088843 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 31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 2 3 4 5 6 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 7 9 5 6 8 10 15 16 17 18 11 13 12 14 12 23 24 14 25 26 19 27 28 20 29 30 21 31 32 22 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.6252 1.6253 1.5047 1.766 1.6262 1.6264 1.5064 1.7623 1.4175 1.4176 1.4176 1.4175 1.3949 1.395 1.3949 1.3949 1.3947 1.0862 1.0862 1.3948 1.086 1.086 1.5139 1.0943 1.0942 1.5138 1.0945 1.0944 1.5138 1.0943 1.0943 1.5138 1.0943 1.0943 1.095 1.095 1.0935 1.095 1.095 1.0936 1.095 1.0949 1.0936 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 1 1 11 2 2 12 9 9 12 10 10 11 9 9 14 10 10 13 3 3 3 19 19 27 4 4 4 20 20 29 5 5 5 21 21 31 6 6 6 22 22 33 15 15 15 35 35 36 16 16 16 38 38 39 17 17 17 41 41 42 18 18 18 44 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 7 9 7 9 9 6 8 10 8 10 10 15 16 17 18 11 13 13 12 14 14 12 23 23 11 24 24 14 25 25 13 26 26 19 27 28 27 28 28 20 29 30 29 30 30 21 31 32 31 32 32 22 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 100.751 112.4012 105.8272 112.4004 105.8439 117.9735 100.6634 112.2558 105.9564 112.2483 105.962 118.0998 118.7256 118.7218 118.6903 118.6966 120.0022 120.0001 119.9977 120.0013 120.0087 119.9901 119.9981 120.4237 119.5782 120.0119 120.4299 119.5582 119.996 120.5573 119.4466 120.0063 120.5625 119.4312 109.0091 109.2917 109.3899 110.0649 110.238 108.8302 109.0055 109.3958 109.2943 110.2383 110.0695 108.8205 109.0087 109.2969 109.3848 110.0642 110.2394 108.8297 109.0067 109.3869 109.2936 110.2483 110.0578 108.8305 110.5918 110.6226 110.9365 106.892 108.8376 108.8477 110.6254 110.5939 110.9398 106.8945 108.8389 108.8354 110.5954 110.6274 110.9374 106.8916 108.8288 108.8472 110.9336 110.5894 110.6295 108.8283 108.8508 106.8968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 9 3 7 9 3 3 4 4 7 7 6 8 10 5 8 10 5 5 6 6 8 8 1 1 1 1 1 1 2 2 2 2 2 2 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 9 9 23 23 9 9 25 25 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 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 18 18 18 18 18 18 18 18 18 3 3 3 4 4 4 9 9 9 9 9 9 5 5 5 6 6 6 10 10 10 10 10 10 15 15 15 16 16 16 17 17 17 18 18 18 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 15 15 16 16 16 11 13 11 13 11 13 17 17 17 18 18 18 12 14 12 14 12 14 19 27 28 20 29 30 21 31 32 22 33 34 12 23 12 23 14 25 14 25 11 24 11 24 13 26 13 26 10 24 10 24 10 26 10 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 169.9604 50.1052 -79.9999 -169.9757 -50.1199 79.9976 -53.2376 126.8008 53.142 -126.8195 179.959 -0.0026 169.8243 50.2639 -80.0011 -169.8348 -50.269 79.995 -53.2167 126.8003 53.1601 -126.8229 179.9691 -0.0139 -179.9986 -59.664 59.396 -179.9979 -59.3907 59.6625 179.9999 -59.6635 59.396 179.9953 -59.3899 59.6698 -179.9615 0.0311 0.0 179.9926 179.9473 -0.0289 -0.0142 -179.9905 -179.9877 0.0184 -0.0047 -179.9986 179.9735 -0.0062 -0.0095 -179.9892 0.0095 -179.9966 -179.9832 0.0107 0.019 179.9989 179.9955 -0.0246 -59.203 59.0289 179.9297 -179.0605 -60.8286 60.0722 60.8805 179.1124 -59.9868 -59.0366 59.2016 -179.9303 -179.1253 -60.8871 59.981 60.8246 179.0627 -60.0691 -59.2016 59.0352 179.9391 -179.0648 -60.828 60.0759 60.8763 179.113 -59.983 -179.9368 59.2112 -59.0295 59.9786 -60.8734 -179.1141 -60.0829 179.0652 60.8245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 87268 LenC2= 14731 LenP2D= 43292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.59D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00431 0.00583 0.00583 0.00583 0.00694 0.01446 0.01460 0.01486 0.01614 0.01663 0.01936 0.01972 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02162 0.03022 0.03074 0.03095 0.05163 0.05164 0.05296 0.05461 0.05639 0.05662 0.05662 0.05663 0.05696 0.05697 0.05698 0.05711 0.05821 0.05821 0.05823 0.06373 0.08475 0.09787 0.09810 0.11651 0.11652 0.11653 0.12067 0.12249 0.13147 0.13529 0.13592 0.13807 0.13808 0.13830 0.15229 0.15719 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16032 0.16261 0.16549 0.16702 0.18680 0.19944 0.21501 0.21518 0.21659 0.22000 0.22006 0.22013 0.22436 0.22995 0.23307 0.24432 0.24996 0.25000 0.25002 0.25265 0.27086 0.29178 0.30967 0.30973 0.30993 0.33208 0.34232 0.34237 0.34237 0.34239 0.34240 0.34245 0.34282 0.34309 0.34314 0.34316 0.34319 0.34320 0.34322 0.34362 0.34401 0.34404 0.34413 0.34519 0.35036 0.35136 0.35255 0.35282 0.35291 0.36491 0.39519 0.42493 0.42755 0.42830 0.42833 0.42968 0.43907 0.46200 0.46454 0.46473 0.46590 0.46634 0.46963 0.48117 0.65735 0.74843 RFO step: Lambda=-4.06664712D-08. 1 2 0.00091261 0.00000043 0.00000027 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.28600 3.28591 3.02182 3.48018 3.28604 3.28593 3.02183 3.48009 2.82088 2.82087 2.82090 2.82089 2.67210 2.66907 2.67210 2.66907 2.66416 2.06684 2.06684 2.66716 2.06973 2.06973 2.89042 2.09166 2.08659 2.89041 2.08659 2.09166 2.89041 2.09166 2.08659 2.89040 2.08660 2.09166 2.08497 2.08542 2.09122 2.08541 2.08497 2.09122 2.08497 2.08542 2.09122 2.09122 2.08497 2.08540 1.83865 1.99731 1.77648 1.99750 1.77622 2.04723 1.83879 1.99718 1.77642 1.99744 1.77615 2.04740 2.08502 2.08509 2.08502 2.08512 2.11766 2.04906 2.11647 2.11763 2.04908 2.11647 2.08336 2.10173 2.09809 2.08336 2.10172 2.09810 2.08336 2.09315 2.10667 2.08335 2.09318 2.10665 1.91838 1.90836 1.83266 1.96032 1.94105 1.89851 1.91829 1.83271 1.90842 1.94104 1.96041 1.89841 1.91825 1.90846 1.83279 1.96041 1.94100 1.89839 1.91805 1.83293 1.90855 1.94099 1.96053 1.89826 1.92956 1.94466 1.91636 1.89123 1.89050 1.89021 1.94466 1.92954 1.91637 1.89117 1.89028 1.89049 1.92957 1.94465 1.91637 1.89121 1.89049 1.89023 1.91639 1.92954 1.94463 1.89048 1.89034 1.89113 1.89433 -0.31511 -2.54120 -1.89159 0.31774 2.54374 -0.94752 2.19406 0.94863 -2.19299 -3.14102 0.00055 1.89266 -0.31674 -2.54293 -1.88967 0.31957 2.54571 -0.94781 2.19375 0.94845 -2.19318 -3.14121 0.00034 -2.03614 0.12330 2.15777 2.03719 -2.15676 -0.12234 -2.03824 0.12128 2.15573 2.04039 -2.15362 -0.11921 3.14159 0.00001 0.00002 -3.14156 -3.14158 0.00000 0.00000 3.14157 3.14155 -0.00002 -0.00001 -3.14158 -3.14154 0.00003 0.00002 3.14159 -0.00001 3.14156 3.14156 -0.00005 -0.00001 -3.14158 -3.14159 0.00003 -0.94714 1.15706 -3.03203 -3.07596 -0.97175 1.12234 1.07479 -3.10419 -1.01010 -1.15652 0.94760 3.03248 3.10474 -1.07433 1.01055 0.97237 3.07649 -1.12182 -0.94741 1.15677 -3.03230 -3.07631 -0.97213 1.12198 1.07457 -3.10443 -1.01032 3.03296 0.94808 -1.15597 1.01094 -1.07394 3.10519 -1.12128 3.07703 0.97298 0.00000 0.00000 -0.00008 0.00001 0.00000 -0.00001 -0.00009 0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00018 0.00007 0.00022 0.00021 0.00031 0.00012 0.00012 -0.00011 -0.00011 0.00002 0.00002 -0.00016 -0.00013 -0.00011 0.00056 0.00051 0.00053 0.00032 0.00019 0.00025 0.00020 0.00026 0.00032 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00015 0.00014 0.00006 0.00007 0.00005 0.00009 0.00010 0.00008 -0.00004 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00008 0.00009 0.00008 0.00016 0.00018 0.00017 0.00011 0.00013 0.00012 0.00003 0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00005 -0.00003 -0.00003 0.00000 -0.00001 -0.00016 0.00001 -0.00001 -0.00003 -0.00018 0.00003 0.00009 0.00009 0.00007 0.00007 0.00004 -0.00003 0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00008 0.00005 -0.00012 0.00012 -0.00013 0.00002 -0.00006 0.00008 -0.00011 0.00014 -0.00005 -0.00003 -0.00007 -0.00004 -0.00019 0.00018 0.00002 -0.00019 0.00018 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00007 0.00005 -0.00005 -0.00001 -0.00007 0.00001 0.00003 -0.00002 0.00006 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00003 -0.00005 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00002 0.00000 0.00003 0.00000 -0.00005 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00005 -0.00014 0.00034 0.00038 0.00047 0.00004 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00016 0.00045 0.00044 0.00059 0.00010 0.00010 -0.00008 -0.00009 0.00002 0.00002 -0.00014 -0.00007 -0.00006 0.00058 0.00050 0.00051 0.00029 0.00024 0.00027 0.00029 0.00030 0.00032 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00019 -0.00017 -0.00019 -0.00029 -0.00027 -0.00030 -0.00024 -0.00023 -0.00025 0.00029 0.00029 0.00029 0.00034 0.00034 0.00034 0.00039 0.00039 0.00040 -0.00022 -0.00020 -0.00022 -0.00019 -0.00017 -0.00019 -0.00021 -0.00019 -0.00021 0.00035 0.00036 0.00036 0.00033 0.00034 0.00034 0.00033 0.00033 0.00034 3.28600 3.28589 3.02166 3.48019 3.28602 3.28590 3.02165 3.48013 2.82097 2.82096 2.82096 2.82096 2.67214 2.66903 2.67214 2.66904 2.66416 2.06684 2.06684 2.66712 2.06974 2.06974 2.89043 2.09168 2.08657 2.89043 2.08658 2.09168 2.89042 2.09167 2.08659 2.89040 2.08660 2.09167 2.08501 2.08540 2.09121 2.08539 2.08501 2.09121 2.08501 2.08542 2.09121 2.09121 2.08500 2.08540 1.83864 1.99731 1.77640 1.99755 1.77610 2.04734 1.83866 1.99721 1.77636 1.99752 1.77604 2.04754 2.08497 2.08507 2.08495 2.08508 2.11747 2.04923 2.11648 2.11744 2.04926 2.11649 2.08334 2.10174 2.09811 2.08334 2.10173 2.09812 2.08336 2.09312 2.10671 2.08336 2.09314 2.10669 1.91846 1.90841 1.83261 1.96031 1.94098 1.89852 1.91832 1.83269 1.90848 1.94097 1.96043 1.89840 1.91825 1.90845 1.83279 1.96037 1.94102 1.89841 1.91799 1.83296 1.90856 1.94100 1.96052 1.89826 1.92961 1.94465 1.91632 1.89122 1.89050 1.89021 1.94465 1.92958 1.91633 1.89115 1.89031 1.89049 1.92960 1.94464 1.91632 1.89121 1.89050 1.89024 1.91635 1.92957 1.94462 1.89049 1.89037 1.89112 1.89435 -0.31516 -2.54134 -1.89125 0.31812 2.54422 -0.94748 2.19409 0.94860 -2.19302 -3.14100 0.00057 1.89268 -0.31675 -2.54308 -1.88922 0.32001 2.54630 -0.94771 2.19385 0.94837 -2.19326 -3.14119 0.00037 -2.03628 0.12323 2.15771 2.03777 -2.15626 -0.12183 -2.03795 0.12152 2.15600 2.04068 -2.15333 -0.11888 3.14158 0.00001 0.00001 -3.14156 -3.14157 0.00000 0.00000 3.14157 3.14155 -0.00003 0.00000 -3.14158 -3.14154 0.00003 0.00002 3.14159 -0.00001 3.14157 3.14156 -0.00005 -0.00002 -3.14159 -3.14158 0.00003 -0.94733 1.15690 -3.03223 -3.07625 -0.97202 1.12204 1.07455 -3.10441 -1.01035 -1.15623 0.94789 3.03277 3.10508 -1.07399 1.01089 0.97276 3.07688 -1.12142 -0.94763 1.15657 -3.03252 -3.07650 -0.97230 1.12179 1.07436 -3.10462 -1.01053 3.03331 0.94844 -1.15561 1.01127 -1.07360 3.10554 -1.12095 3.07736 0.97332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000011 0.004292 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.383998e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 2 3 4 5 6 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 7 9 5 6 8 10 15 16 17 18 11 13 12 14 12 23 24 14 25 26 19 27 28 20 29 30 21 31 32 22 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.7389 1.7388 1.5991 1.8416 1.7389 1.7388 1.5991 1.8416 1.4927 1.4927 1.4928 1.4928 1.414 1.4124 1.414 1.4124 1.4098 1.0937 1.0937 1.4114 1.0953 1.0953 1.5295 1.1069 1.1042 1.5295 1.1042 1.1069 1.5295 1.1069 1.1042 1.5295 1.1042 1.1069 1.1033 1.1036 1.1066 1.1036 1.1033 1.1066 1.1033 1.1036 1.1066 1.1066 1.1033 1.1035 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 1 1 11 2 2 12 9 9 12 10 10 11 9 9 14 10 10 13 3 3 3 19 19 27 4 4 4 20 20 29 5 5 5 21 21 31 6 6 6 22 22 33 15 15 15 35 35 36 16 16 16 38 38 39 17 17 17 41 41 42 18 18 18 44 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 7 9 7 9 9 6 8 10 8 10 10 15 16 17 18 11 13 13 12 14 14 12 23 23 11 24 24 14 25 25 13 26 26 19 27 28 27 28 28 20 29 30 29 30 30 21 31 32 31 32 32 22 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 105.3468 114.4372 101.7847 114.4481 101.7698 117.2974 105.3549 114.4302 101.7814 114.4449 101.7656 117.3074 119.463 119.467 119.4626 119.4684 121.3331 117.4023 121.2646 121.3315 117.4036 121.2649 119.368 120.4203 120.2117 119.3677 120.4199 120.2124 119.3676 119.9289 120.7035 119.3672 119.9303 120.7024 109.9152 109.3412 105.0036 112.3183 111.2141 108.7765 109.9098 105.0064 109.3447 111.2133 112.3235 108.7712 109.9075 109.3466 105.0114 112.3234 111.211 108.7695 109.896 105.0189 109.3516 111.2104 112.3303 108.7622 110.5558 111.4207 109.7993 108.3594 108.3177 108.3008 111.4208 110.5544 109.7999 108.3561 108.3052 108.3174 110.5561 111.4201 109.8001 108.3584 108.317 108.3019 109.8012 110.5546 111.4193 108.3165 108.3082 108.354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 9 3 7 9 3 3 4 4 7 7 6 8 10 5 8 10 5 5 6 6 8 8 1 1 1 1 1 1 2 2 2 2 2 2 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 9 9 23 23 9 9 25 25 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 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 18 18 18 18 18 18 18 18 3 3 3 4 4 4 9 9 9 9 9 9 5 5 5 6 6 6 10 10 10 10 10 10 15 15 15 16 16 16 17 17 17 18 18 18 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 15 15 15 16 16 16 11 13 11 13 11 13 17 17 17 18 18 18 12 14 12 14 12 14 19 27 28 20 29 30 21 31 32 22 33 34 12 23 12 23 14 25 14 25 11 24 11 24 13 26 13 26 10 24 10 24 10 26 10 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 108.5374 -18.0546 -145.5998 -108.3804 18.205 145.7458 -54.2886 125.7101 54.3523 -125.6489 -179.967 0.0317 108.4414 -18.1479 -145.699 -108.2702 18.3102 145.8586 -54.3052 125.6928 54.3421 -125.6598 -179.9783 0.0197 -116.6623 7.0643 123.6313 116.7224 -123.5734 -7.0095 -116.7827 6.9488 123.5142 116.9056 -123.3935 -6.8302 179.9998 0.0007 0.0011 -179.998 -179.999 -0.0001 -0.0003 179.9987 179.9976 -0.0014 -0.0004 -179.9993 -179.9969 0.0016 0.0012 179.9997 -0.0008 179.9982 179.9984 -0.0027 -0.0008 -179.9993 -179.9998 0.0017 -54.2672 66.2948 -173.7227 -176.2393 -55.6773 64.3051 61.581 -177.8569 -57.8745 -66.2635 54.2935 173.7481 177.8885 -61.5545 57.9001 55.7128 176.2698 -64.2756 -54.2826 66.278 -173.7381 -176.2596 -55.6991 64.2849 61.5686 -177.8708 -57.8869 173.7756 54.3211 -66.2324 57.9224 -61.5321 177.9145 -64.2445 176.301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.0937219999998 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5.229047 5.229224 3.021208 3.021449 6.356224 4.550087 3.432650 2.182152 2.176149 1.093722 3.932219 3.452387 6.660060 6.660940 4.491437 4.491517 7.433700 7.431777 5.089239 5.086523 2.510536 0.000000 2.889022 4.973353 4.128417 4.127424 5.949539 5.948902 2.739883 5.230636 2.176720 3.437065 3.450672 3.933672 1.095254 2.184085 5.006035 5.006471 7.031607 7.032907 6.374156 6.374766 8.378699 8.378878 4.350098 5.027391 0.000000 4.973362 2.889051 5.949784 5.948886 4.128210 4.127540 5.230353 2.740186 3.437061 2.176736 3.933673 3.450684 2.184074 1.095254 7.030673 7.031428 5.006836 5.007881 8.378405 8.378239 6.375376 6.376733 5.027392 4.350108 2.529845 0.000000 2.759286 8.685118 2.132568 3.863518 9.533244 8.971959 2.545335 9.414466 4.288782 6.904580 5.165859 6.437844 4.973090 6.285533 1.106857 4.225332 10.896182 10.105907 2.202376 4.586161 11.973129 11.275680 5.096234 7.228784 4.737179 6.994752 0.000000 3.486488 8.332569 2.073856 4.714130 9.293471 8.272959 3.816710 9.162712 4.453536 6.675499 4.992141 6.114487 5.207574 6.292714 1.104175 5.471456 10.729795 9.297650 2.186541 5.718778 11.662502 10.394199 4.848703 6.760788 5.227323 7.049374 1.797529 0.000000 3.486129 8.334374 4.713185 2.073893 8.276061 9.295370 3.815866 9.163582 4.454363 6.677143 4.994176 6.116741 5.207750 6.293454 5.471349 1.104175 9.298464 10.732255 5.717262 2.186529 10.399350 11.663230 4.851268 6.763540 5.226564 7.049737 5.246954 6.479114 0.000000 2.759345 8.687810 3.860853 2.132611 8.975625 9.534860 2.546634 9.417279 4.290341 6.907022 5.167218 6.439726 4.975392 6.288177 4.222886 1.106858 10.107857 10.899025 4.579935 2.202439 11.280774 11.973530 5.096903 7.230489 4.739537 6.997658 3.749331 5.245581 1.797470 0.000000 8.687690 2.759259 9.535076 8.974846 2.132646 3.861314 9.417294 2.545848 6.906846 4.290198 6.439395 5.166861 6.288167 4.975450 10.897217 10.107690 1.106858 4.220769 11.975600 11.280251 2.202438 4.584925 7.230074 5.096380 6.997767 4.739805 11.123712 10.961122 9.793459 10.476332 0.000000 8.333812 3.485810 9.294789 8.274813 2.073971 4.713603 9.163444 3.814851 6.676525 4.453872 6.115920 4.993358 6.293084 5.207505 10.730544 9.297951 1.104178 5.468984 11.664874 10.398464 2.186501 5.719552 6.762603 4.850247 7.049521 5.226601 10.960843 10.963109 8.846430 9.793170 1.797453 0.000000 8.335813 3.485097 8.278411 9.296876 4.712510 2.074073 9.164418 3.813346 6.678228 4.454509 6.118068 4.995138 6.293924 5.207682 9.299520 10.733067 5.468724 1.104182 10.403480 11.666095 5.717002 2.186491 6.765214 4.852387 7.050072 5.225882 9.791770 8.846876 10.966305 10.964006 5.241558 6.476434 0.000000 8.691238 2.759311 8.979545 9.537196 3.857961 2.132708 9.421154 2.547467 6.910008 4.292166 6.441569 5.168269 6.291821 4.978703 10.111063 10.900423 4.217399 1.106858 11.285860 11.976754 4.576045 2.202517 7.231885 5.096632 7.001915 4.743382 10.477489 9.796368 10.964587 11.128934 3.741847 5.239756 1.797374 0.000000 4.236419 9.361701 2.688142 4.549662 9.937290 9.234837 5.045354 10.482501 5.373467 7.678802 5.461532 6.707944 6.553125 7.624216 2.177589 5.129887 11.400650 10.412906 1.103321 4.710535 12.161116 11.262150 4.813715 7.083998 6.800888 8.571512 3.112809 2.545732 6.166917 5.283745 11.858662 11.541076 10.086129 11.066758 0.000000 3.738729 9.757092 2.797239 3.760575 10.252221 9.939477 4.217708 10.778566 5.318748 7.959670 5.709068 7.090185 6.440304 7.692508 2.188665 3.859433 11.649213 11.208153 1.103558 3.324505 12.551878 12.151080 5.155631 7.619687 6.494140 8.596220 2.540427 3.109222 4.944152 3.870291 12.096893 11.634298 10.983857 11.742024 1.789463 0.000000 4.732229 10.431876 3.432320 5.253803 11.153418 10.420064 4.976228 11.378200 6.182504 8.691299 6.621435 7.915424 7.156195 8.369155 2.170436 5.481624 12.593754 11.545479 1.106624 5.086313 13.481878 12.531771 6.161947 8.453811 7.132909 9.199626 2.571452 2.512353 6.584334 5.293609 12.953786 12.703414 11.153747 12.103155 1.791479 1.791480 0.000000 3.739362 9.754820 3.758577 2.796877 9.936661 10.249145 4.221698 10.777091 5.317804 7.957720 5.706233 7.087153 6.440454 7.691947 3.861933 2.188660 11.203879 11.647463 3.323788 1.103552 12.150131 12.545885 5.151628 7.615724 6.495625 8.596234 3.878427 4.945822 3.109216 2.540715 11.735881 10.977881 11.634486 12.097492 3.780890 2.282068 4.033350 0.000000 4.237064 9.358852 4.550040 2.688213 9.231387 9.934907 5.047517 10.479532 5.372420 7.676441 5.459755 6.705553 6.551954 7.622388 5.134293 2.177570 10.407449 11.399021 4.715076 1.103320 11.261120 12.155845 4.812075 7.081259 6.800253 8.569683 5.291433 6.170057 2.545528 3.112852 11.059081 10.078094 11.541899 11.858051 4.872586 3.787891 5.577312 1.789419 0.000000 4.732508 10.431600 5.251934 3.432282 10.419996 11.152633 4.978490 11.378079 6.182500 8.691113 6.620744 7.914738 7.156728 8.369522 5.482508 2.170442 11.543595 12.593897 5.084024 1.106624 12.533853 13.478732 6.160756 8.452735 7.133952 9.200271 5.298764 6.585004 2.512509 2.571343 12.098548 11.150246 12.705033 12.955695 5.570660 4.030791 5.717694 1.791525 1.791474 0.000000 9.359159 4.237517 9.935045 9.231424 2.688119 4.551654 10.480051 5.047304 7.676715 5.372813 6.705694 5.459924 7.622808 6.552454 11.398172 10.408043 2.177592 5.131251 12.160353 11.261272 1.103321 4.714676 7.081277 4.812053 8.570172 6.800877 11.855332 11.537897 10.079239 11.059781 3.112864 2.545611 6.169295 5.281664 11.806798 12.212317 13.211365 11.743700 10.750053 12.109192 0.000000 9.755719 3.740318 10.250298 9.937238 2.796953 3.760860 10.777926 4.221927 7.958581 5.318725 7.087974 5.707078 7.692839 6.441372 11.646806 11.204892 2.188654 3.859158 12.551018 12.150761 1.103556 3.326729 7.616484 5.152391 8.597139 6.496557 12.093665 11.631111 10.979343 11.736960 2.540623 3.109191 4.944311 3.867535 12.212231 12.741816 13.545841 12.531921 11.744245 13.054118 1.789449 0.000000 10.431594 4.732951 11.152773 10.419409 3.432263 5.253670 11.378256 4.978178 8.691114 6.182718 7.914656 6.620742 8.369673 7.157009 12.592665 11.543536 2.170445 5.479881 13.482317 12.533429 1.106625 5.087858 8.452546 6.160644 9.200478 7.134389 12.951922 12.701511 11.150612 12.098644 2.571405 2.512395 6.582768 5.288336 13.212458 13.547189 14.515458 13.053127 12.108581 13.340935 1.791472 1.791492 0.000000 10.431195 4.733581 10.419116 11.151733 5.252104 3.432169 11.378195 4.981291 8.690819 6.182764 7.913470 6.619548 8.370339 7.157982 11.541635 12.592502 5.481614 2.170452 12.534313 13.479276 5.084959 1.106625 8.450672 6.158543 9.201634 7.136251 12.094911 11.147292 12.702757 12.953230 5.295827 6.584222 2.512623 2.571251 12.111452 13.055450 13.340486 13.542463 13.208143 14.513224 5.573778 4.031927 5.717615 0.000000 9.355483 4.238714 9.226842 9.931959 4.553177 2.688157 10.476343 5.050355 7.673668 5.371596 6.702364 5.457397 7.620685 6.551275 10.401462 11.395842 5.137666 2.177566 11.257931 12.154846 4.720783 1.103320 7.077304 4.809409 8.568156 6.800587 11.051746 10.070284 11.537981 11.853703 5.292494 6.174051 2.545341 3.112918 10.748502 11.742693 12.104208 12.204144 11.800749 13.206739 4.880798 3.792880 5.582537 1.791465 0.000000 9.753054 3.741698 9.933711 10.246593 3.759408 2.796344 10.776397 4.227675 7.956344 5.317890 7.084166 5.703532 7.692573 6.442097 11.200084 11.644404 3.863249 2.188631 12.148082 12.544796 3.325976 1.103548 7.611330 5.147125 8.597695 6.499157 11.731157 10.973033 11.630589 12.093316 3.879207 4.947261 3.109180 2.540994 11.742661 12.530910 13.050329 12.733591 12.204067 13.540773 3.783671 2.284281 4.035314 1.791556 1.789393 0.000000 0.4723191 0.0867224 0.0820906 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= 273 273 273 273 273 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 17766 NPrTT= 87268 LenC2= 13744 LenP2D= 39989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.00D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 265 265 265 265 265 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1679.36954343097 -1679.08266247430 0.286880956677 -1679.80079687736 -0.718134403062 -1680.04248948294 -0.241692605584 -1680.18700561505 -0.144516132110 -1680.22015010857 -0.033144493517 -1680.22186239283 -0.001712284263 -1680.22231756796 -0.000455175125 -1680.22232222581 -0.000004657848 -1680.22247808963 -0.000155863826 -1680.22247408053 0.000004009100 -1680.22247932256 -0.000005242024 -1680.22247931029 0.000000012268 -1680.22247934506 -0.000000034776 -1680.22247934862 -0.000000003551 -1680.22247934872 -0.000000000107 -1680.22247934874 -0.000000000015 -1680.22247934877 -0.000000000029 -1680.22247935 18 1.675911680763e+03 -8.491400450862e+03 2.866847338176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60890497e-02 -2.42119489e-04 7.45960749e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 15 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017058299 0.000020803 0.012978677 0.013572264 0.000044710 0.011788810 0.012683989 0.005376145 0.053396000 0.012640145 -0.005334701 0.053348289 -0.012351151 -0.005014740 0.053117140 -0.012312251 0.004882897 0.053102992 0.033017369 -0.000047019 -0.088967434 -0.031929069 0.000031735 -0.087234750 -0.020542162 -0.000031557 -0.005051926 0.022091163 0.000017671 -0.004969970 -0.001407094 -0.000002029 0.013462588 0.001537490 -0.000003767 0.013618201 0.002012850 -0.000030360 -0.011021377 -0.001899688 0.000040065 -0.011223399 0.004174820 0.029053081 -0.009312770 0.004046298 -0.029050734 -0.009407236 -0.004124676 -0.028925654 -0.009388913 -0.004137541 0.028964656 -0.009391264 0.000889538 -0.002644147 0.006948850 0.000912837 0.002543380 0.006966325 -0.000850630 0.002513880 0.006983180 -0.000821888 -0.002544364 0.006976070 0.003689544 0.000003113 0.004945165 -0.003721393 0.000001241 0.004943787 0.005489785 0.000003814 -0.004605990 -0.005503775 -0.000006397 -0.004574222 0.003638155 0.000748895 -0.008216868 -0.009477551 0.004701048 -0.005004511 -0.009366832 -0.004655438 -0.004951439 0.003612411 -0.000749811 -0.008172193 -0.003631540 -0.000717452 -0.008226307 0.009463376 -0.004737536 -0.004998011 0.009428726 0.004743942 -0.004973865 -0.003614260 0.000729727 -0.008221218 -0.004657188 0.000834571 0.004421267 0.005888887 -0.000896083 0.000203819 -0.000134549 0.006156707 -0.003309234 0.005890665 0.000898912 0.000209102 -0.004650771 -0.000826387 0.004419403 -0.000147437 -0.006105467 -0.003287354 0.004647177 -0.000837307 0.004430916 -0.005943707 0.000919087 0.000213032 0.000123860 -0.006106687 -0.003297553 0.000119866 0.006116738 -0.003290777 0.004625669 0.000836075 0.004423356 -0.005913429 -0.000915257 0.000201611 0.088967434 0.016513329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1680.29254079256 -1680.29261794471 -0.000077152147 -1680.29256906568 0.000048879034 -1680.29256839191 0.000000673770 -1680.29256999045 -0.000001598539 -1680.29256999739 -0.000000006945 -1680.29257007815 -0.000000080757 -1680.29257008220 -0.000000004051 -1680.29257008238 -0.000000000183 -1680.29257008251 -0.000000000127 -1680.29257008248 0.000000000028 -1680.29257008 11 1.673283637917e+03 -8.275084603936e+03 2.761356969348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.489990 -76.489981 -18.784012 -18.784011 -18.784000 -18.783998 -18.742784 -18.742766 -9.954735 -9.954724 -9.954714 -9.954709 -9.945875 -9.945853 -9.934642 -9.934325 -9.934004 -9.933694 -9.893932 -9.893922 -9.893919 -9.893910 -6.461097 -6.461077 -4.678016 -4.678002 -4.677764 -4.677755 -4.675444 -4.675435 -0.956300 -0.956238 -0.921448 -0.921431 -0.872372 -0.872323 -0.807137 -0.725994 -0.703708 -0.698122 -0.689113 -0.684392 -0.684379 -0.619659 -0.592927 -0.574292 -0.562514 -0.560293 -0.560279 -0.521335 -0.518204 -0.479344 -0.460898 -0.460589 -0.446350 -0.437851 -0.421458 -0.421179 -0.416401 -0.416153 -0.405335 -0.399879 -0.386946 -0.379299 -0.378205 -0.376544 -0.365954 -0.365687 -0.358760 -0.351249 -0.349834 -0.346531 -0.345607 -0.344254 -0.329705 -0.326267 -0.325645 -0.324713 -0.318164 -0.295062 -0.291704 -0.283005 -0.282816 -0.266908 -0.256733 -0.254140 -0.251153 -0.245461 -0.240888 -0.240201 -0.238416 -0.230239 -0.229099 -0.084947 -0.060834 -0.037745 -0.034433 0.015777 0.019807 0.031263 0.044516 0.049114 0.054322 0.078514 0.080457 0.081634 0.091479 0.100674 0.100766 0.101203 0.106837 0.115358 0.116973 0.122831 0.130384 0.130447 0.131143 0.141267 0.143874 0.145812 0.146758 0.154700 0.155062 0.171401 0.171422 0.181798 0.183113 0.183180 0.183280 0.184015 0.186069 0.191610 0.192116 0.192301 0.201265 0.215093 0.215118 0.217722 0.222371 0.239728 0.241711 0.247064 0.252681 0.262257 0.265802 0.266520 0.275302 0.278930 0.284006 0.286860 0.302374 0.306676 0.307546 0.311819 0.316681 0.318838 0.322884 0.337141 0.339983 0.341808 0.353117 0.355352 0.360998 0.362099 0.377417 0.381975 0.386307 0.389205 0.394321 0.395044 0.397171 0.398509 0.408300 0.417560 0.431982 0.437788 0.441659 0.442816 0.481311 0.521721 0.528342 0.535851 0.551546 0.567438 0.581934 0.594345 0.607509 0.620566 0.641737 0.648906 0.690748 0.705009 0.725975 0.729041 0.729606 0.764188 0.766242 0.769540 0.773555 0.796760 0.797700 0.800892 0.814677 0.818352 0.824634 0.851219 0.871272 0.877672 0.901233 0.904220 0.905225 0.920109 0.925422 0.925808 0.934121 0.940001 0.956850 0.967583 0.976519 0.977913 0.996335 1.005195 1.010802 1.020112 1.029229 1.034700 1.037517 1.050181 1.052260 1.069681 1.094613 1.095072 1.113819 1.114488 1.114864 1.127955 1.153540 1.187299 1.205230 1.209899 1.211735 1.233143 1.312365 1.312781 1.315551 1.319422 1.377781 1.457545 1.482528 1.532865 1.547290 1.553211 1.706185 1.757766 4.693674 4.712367 4.717396 4.764872 4.786934 4.806910 6.242661 6.309616 22.321522 22.474776 22.475222 22.477872 22.479448 22.526644 22.553317 22.618238 22.621028 22.621768 22.624291 22.624555 22.693953 22.760647 41.450511 41.452899 41.474521 41.486409 41.538710 41.555781 166.607874 166.688932 106.132860 106.132879 29.117656 29.117775 29.118111 29.118065 29.119205 29.119215 15.960484 15.960458 15.960607 15.960631 15.952223 15.954728 15.954342 15.954781 15.954629 15.954682 15.956579 15.956951 15.956568 15.956961 15.606496 15.606491 14.669397 14.669725 14.673763 14.673828 14.673774 14.673857 2.485142 2.486828 2.640428 2.640633 2.823320 2.828923 1.533556 1.696296 1.610510 1.598091 1.576053 1.551111 1.551131 1.814979 1.749313 1.526864 1.558400 1.552467 1.552726 1.892345 1.482749 1.457397 1.606370 1.611600 1.415295 1.427460 1.123074 1.290451 1.098405 1.105405 1.576874 1.250042 2.008323 1.527017 1.358703 1.722795 1.430539 1.470921 1.082194 1.238770 1.473267 1.206686 1.248994 1.297141 1.361015 1.402351 1.283335 1.304302 1.531985 1.733755 1.772714 2.068277 2.100856 1.467796 2.141413 2.148424 1.182036 2.202786 2.203953 2.188254 2.103584 2.335857 2.311818 1.642529 1.417955 3.153690 3.272479 2.479072 2.182412 2.249000 1.865797 2.587696 1.826850 1.186450 2.021713 1.464337 2.081407 1.870596 1.626004 1.874199 1.530580 1.095185 1.191854 1.516021 1.671249 1.247457 1.308238 1.124275 0.853695 1.316558 1.127231 1.039245 1.068180 0.964447 0.961766 1.304562 1.356221 1.338008 1.164180 1.442189 1.180059 1.724764 1.095250 1.097175 0.974314 1.128711 1.128215 1.477132 1.394225 1.292752 1.330180 1.409083 1.310589 1.403597 1.402835 1.372272 1.393575 1.344081 1.336796 1.105009 1.459405 1.392409 1.489074 1.654984 1.786266 1.742119 1.316401 2.003123 1.924358 2.266190 2.408848 1.804560 1.699643 1.692774 2.015154 1.630406 1.779903 2.173190 1.542456 1.750779 1.761941 2.577953 2.891306 1.617243 2.258256 2.488137 2.391409 2.700906 1.642334 2.299238 2.270162 2.302209 2.291882 2.782183 2.275530 3.414444 2.862100 2.504940 2.402413 2.178550 2.711306 2.609044 2.682632 2.653364 2.202008 2.673634 2.581208 2.596359 2.478829 2.454357 2.325205 2.738892 2.642053 2.494299 2.786266 2.882416 2.874143 2.953110 3.001143 2.770559 3.018363 2.807945 2.926853 2.926808 2.801237 2.891302 3.039248 3.059040 2.901190 3.042445 3.029811 2.750836 3.067540 3.103160 2.827849 2.702918 2.867019 2.642915 2.537911 2.919279 2.634915 2.639303 2.608790 2.593072 2.594306 2.637644 2.787979 3.054524 2.644177 2.679248 2.682662 2.974665 2.776291 2.776297 2.692484 2.706907 2.987715 3.195873 5.020663 4.800161 4.867608 4.868759 5.273800 5.267194 11.468201 11.468798 11.504162 11.496125 11.483107 11.501916 25.479051 25.514721 57.406663 57.406475 57.406406 57.404499 57.404505 57.408999 57.407859 57.388513 57.379926 57.385682 57.382550 57.382499 57.397084 57.383586 105.851667 105.851348 105.850250 105.849267 105.844264 105.842806 431.434331 431.524069 1.673283637917D+03 PT14670.400S 2017-06-15T22:56:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P P O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.348080 1.347098 -0.503261 -0.503176 -0.502913 -0.502872 -0.623786 -0.623905 -0.245029 -0.244795 -0.228489 -0.228992 -0.281470 -0.281638 -0.226150 -0.226136 -0.226126 -0.226133 -0.668140 -0.668129 -0.668238 -0.668202 0.288617 0.288680 0.296530 0.296621 0.244102 0.202353 0.202291 0.244115 0.244179 0.202039 0.202013 0.244159 0.224796 0.238068 0.211388 0.238078 0.224801 0.211371 0.224706 0.238129 0.211284 0.211281 0.224685 0.238117 0.00000 -18.78400 -18.74278 -18.74277 -9.95473 -9.95472 -9.95471 -9.95471 -9.94588 -9.94585 -9.93464 -9.93433 -9.93400 -9.93369 -9.89393 -9.89392 -9.89392 -9.89391 -6.46110 -6.46108 -4.67802 -4.67800 -4.67776 -4.67776 -4.67544 -4.67543 -0.95630 -0.95624 -0.92145 -0.92143 -0.87237 -0.87232 -0.80714 -0.72599 -0.70371 -0.69812 -0.68911 -0.68439 -0.68438 -0.61966 -0.59293 -0.57429 -0.56251 -0.56029 -0.56028 -0.52134 -0.51820 -0.47934 -0.46090 -0.46059 -0.44635 -0.43785 -0.42146 -0.42118 -0.41640 -0.41615 -0.40534 -0.39988 -0.38695 -0.37930 -0.37821 -0.37654 -0.36595 -0.36569 -0.35876 -0.35125 -0.34983 -0.34653 -0.34561 -0.34425 -0.32971 -0.32627 -0.32564 -0.32471 -0.31816 -0.29506 -0.29170 -0.28301 -0.28282 -0.26691 -0.25673 -0.25414 -0.25115 -0.24546 -0.24089 -0.24020 -0.23842 -0.23024 -0.22910 -0.08495 -0.06083 -0.03775 -0.03443 0.01578 0.01981 0.03126 0.04452 0.04911 0.05432 0.07851 0.08046 0.08163 0.09148 0.10067 0.10077 0.10120 0.10684 0.11536 0.11697 0.12283 0.13038 0.13045 0.13114 0.14127 0.14387 0.14581 0.14676 0.15470 0.15506 0.17140 0.17142 0.18180 0.18311 0.18318 0.18328 0.18401 0.18607 0.19161 0.19212 0.19230 0.20127 0.21509 0.21512 0.21772 0.22237 0.23973 0.24171 0.24706 0.25268 0.26226 0.26580 0.26652 0.27530 0.27893 0.28401 0.28686 0.30237 0.30668 0.30755 0.31182 0.31668 0.31884 0.32288 0.33714 0.33998 0.34181 0.35312 0.35535 0.36100 0.36210 0.37742 0.38197 0.38631 0.38920 0.39432 0.39504 0.39717 0.39851 0.40830 0.41756 0.43198 0.43779 0.44166 0.44282 0.48131 0.52172 0.52834 0.53585 0.55155 0.56744 0.58193 0.59434 0.60751 0.62057 0.64174 0.64891 0.69075 0.70501 0.72598 0.72904 0.72961 0.76419 0.76624 0.76954 0.77355 0.79676 0.79770 0.80089 0.81468 0.81835 0.82463 0.85122 0.87127 0.87767 0.90123 0.90422 0.90523 0.92011 0.92542 0.92581 0.93412 0.94000 0.95685 0.96758 0.97652 0.97791 0.99633 1.00519 1.01080 1.02011 1.02923 1.03470 1.03752 1.05018 1.05226 1.06968 1.09461 1.09507 1.11382 1.11449 1.11486 1.12795 1.15354 1.18730 1.20523 1.20990 1.21173 1.23314 1.31237 1.31278 1.31555 1.31942 1.37778 1.45755 1.48253 1.53286 1.54729 1.55321 1.70619 1.75777 4.69367 4.71237 4.71740 4.76487 4.78693 4.80691 6.24266 6.30962 22.32152 22.47478 22.47522 22.47787 22.47945 22.52664 22.55332 22.61824 22.62103 22.62177 22.62429 22.62456 22.69395 22.76065 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74228 1.22727 0.95457 1.02587 1.05309 0.24881 1.83265 1.82724 1.82928 0.16397 0.16631 0.16515 0.60668 0.52377 0.55769 0.35407 0.30527 0.16213 0.74228 1.22727 0.95457 1.02587 1.05312 0.24866 1.83265 1.82724 1.82928 0.16397 0.16631 0.16515 0.60663 0.52373 0.55776 0.35442 0.30521 0.16211 1.13245 0.85937 0.93910 0.95250 1.13149 1.07115 1.19135 0.38808 0.35462 0.48549 1.13245 0.85937 0.93910 0.95251 1.13105 1.07117 1.19177 0.38777 0.35477 0.48565 1.13245 0.85937 0.93910 0.95253 1.13118 1.07131 1.19147 0.38784 0.35479 0.48555 1.13245 0.85937 0.93910 0.95255 1.13069 1.07141 1.19187 0.38747 0.35500 0.48573 1.13271 0.85906 0.96272 1.01490 1.15317 1.18598 0.97426 0.48010 0.50232 0.37413 1.13271 0.85906 0.96273 1.01488 1.15327 1.18606 0.97407 0.48017 0.50232 0.37399 1.17436 0.81400 0.74201 0.60878 0.87450 0.80389 0.93620 -0.00541 0.24785 -0.03536 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0.234627 0.219622 0.210698 0.219721 0.234638 0.210671 0.234637 0.219596 0.210690 0.210653 0.234649 0.219724 0.00000 -1.28105912e-03 -5.71827235e-05 1.18380105e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0033 -0.0001 3.0089 3.0089 -116.8473 -134.6219 -157.0220 0.0015 -0.0061 0.0029 19.3164 1.5419 -20.8583 0.0015 -0.0061 0.0029 -0.1611 0.0159 67.0280 0.1169 0.0024 101.4906 0.1410 0.0077 10.3197 -0.0252 -12720.3099 -1886.0028 -1154.4323 0.2302 -1.5780 0.5975 -0.1164 -2.5155 -0.1168 -2211.5708 -2869.1706 -531.8487 0.0033 -0.5538 0.1359 0 -1680.2925701 7.752E-9 1.863E-5 14.3612856,1.1463303,-15.507616,0.001101,-0.0045119,0.002122 C01 [X(C14H24O6P2)] -0.0012811 -0.0000572 1.183801 @ 0.000049248 -0.000006029 -0.000077070 -0.000057847 0.000007706 -0.000086627 -0.000027587 -0.000011304 0.000010272 -0.000034790 0.000015119 0.000007288 0.000018187 0.000016965 0.000012078 0.000028135 -0.000021987 0.000008225 -0.000030025 0.000001129 0.000074203 0.000031932 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-0.000004788 -0.000000758 0.000003272 0.000012816 -0.000001834 0.000006319 -0.000000122 0.000000008 0.000000949 -0.000002699 -0.000004052 -0.000006181 0.000001214 -0.000000582 -0.000003346 0.000012775 -0.000000338 -0.000001248 -0.000002782 0.000002038 -0.000003384 0.000011730 -0.000001111 -0.000000046 0.000000341 0.000001957 -0.000000627 -0.000003590 0.000002189 0.000001062 -0.000003690 0.000001789 0.000003568 0.000011678 0.000001982 0.000000069 0.000001958 326.0937219999998 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,11,13,12,14,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,21.4,22.4/rA:46P4P4OOOOO1O1C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10s11;s9;s10s13;s3;s4;s5;s6;s15;s16;s17;s18;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000088843 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H24O6P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.0937219999998 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,11,13,12,14,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,21.4,22.4/rA:46P4P4OOOOO1O1C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10s11;s9;s10s13;s3;s4;s5;s6;s15;s16;s17;s18;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11949.inp" -scrdir="/scratch/" chk=000088843-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 000088843 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 31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000019 0.012759 0.003473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.655695e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2160.1513964720 284 648 284 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.0937219999998 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,11,13,12,14,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,21.4,22.4/rA:46P4P4OOOOO1O1C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10s11;s9;s10s13;s3;s4;s5;s6;s15;s16;s17;s18;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.477768 0.000000 1.738876 7.072829 0.000000 1.738827 7.072341 2.765442 0.000000 7.072685 1.738895 7.764487 7.255092 0.000000 7.072274 1.738841 7.255178 7.764213 2.765617 0.000000 1.599079 7.306350 2.807381 2.807511 8.050620 8.049809 0.000000 7.306588 1.599082 8.050996 8.050082 2.807290 2.807474 7.846442 0.000000 1.841630 4.637650 2.779094 2.778762 5.292830 5.292437 2.941053 5.531315 0.000000 4.637693 1.841587 5.292990 5.292562 2.779009 2.778656 5.531127 2.941171 2.796715 0.000000 2.845937 4.151067 3.248582 3.248758 4.558730 4.558539 4.227124 5.378798 1.414014 2.437675 0.000000 4.151127 2.845875 4.558794 4.558766 3.248589 3.248499 5.378684 4.227191 2.437680 1.414012 1.409810 0.000000 2.789405 4.113796 3.881491 3.880709 5.030367 5.029812 3.229350 4.637346 1.412411 2.437659 2.463202 2.838517 0.000000 4.113826 2.789385 5.030584 5.029851 3.881293 3.880710 4.637113 3.229577 2.437662 1.412412 2.838517 2.463206 1.411399 0.000000 2.793818 8.378877 1.492743 3.806693 9.185681 8.491789 3.168063 9.253573 4.113885 6.623043 4.717407 5.986203 5.006263 6.217603 0.000000 2.793829 8.379800 3.805246 1.492741 8.493425 9.186284 3.168857 9.254221 4.114438 6.623916 4.718125 5.987057 5.006856 6.218372 4.432249 0.000000 8.379715 2.793837 9.186301 8.492785 1.492753 3.805959 9.254365 3.168211 6.623775 4.114368 5.986731 4.717773 6.218431 5.007004 10.604635 9.635238 0.000000 8.380886 2.793869 8.494783 9.187011 3.804396 1.492752 9.255335 3.169173 6.624822 4.114989 5.987463 4.718243 6.219596 5.008002 9.635550 10.606182 4.429777 0.000000 3.813867 9.500252 2.474519 4.247701 10.140640 9.534910 4.317616 10.504972 5.225215 7.745297 5.591861 6.909861 6.296831 7.493054 1.529542 4.628786 11.577281 10.722673 0.000000 3.814327 9.498984 4.246475 2.474433 9.533530 10.139088 4.320138 10.503876 5.224773 7.744252 5.590551 6.908373 6.296815 7.492656 4.630923 1.529541 10.719496 11.576730 4.308437 0.000000 9.499276 3.814849 10.139462 9.533397 2.474408 4.248163 10.504304 4.319941 7.744520 5.225175 6.908535 5.590747 7.493056 6.297302 11.575673 10.719896 1.529540 4.628107 12.454565 11.683405 0.000000 9.497701 3.815793 9.531537 10.137512 4.247478 2.474225 10.503079 4.323485 7.743221 5.224751 6.906429 5.588858 7.492822 6.297645 10.716396 11.574683 4.631464 1.529532 11.682673 12.450515 4.310703 0.000000 2.992523 5.021683 3.021063 3.021822 5.229022 5.228941 4.550102 6.356312 2.182158 3.432642 1.093723 2.176142 3.452388 3.932220 4.491351 4.492012 6.660502 6.661108 5.090933 5.089195 7.431835 7.428994 0.000000 5.021751 2.992448 5.229047 5.229224 3.021208 3.021450 6.356224 4.550088 3.432649 2.182152 2.176148 1.093722 3.932218 3.452387 6.660060 6.660939 4.491437 4.491518 7.433700 7.431777 5.089239 5.086523 2.510536 0.000000 2.889022 4.973353 4.128417 4.127424 5.949539 5.948902 2.739882 5.230636 2.176720 3.437065 3.450671 3.933672 1.095254 2.184085 5.006034 5.006471 7.031607 7.032907 6.374156 6.374766 8.378699 8.378877 4.350098 5.027391 0.000000 4.973361 2.889050 5.949785 5.948886 4.128209 4.127541 5.230353 2.740186 3.437061 2.176736 3.933673 3.450684 2.184074 1.095254 7.030673 7.031428 5.006836 5.007881 8.378406 8.378239 6.375377 6.376732 5.027393 4.350108 2.529845 0.000000 2.759286 8.685118 2.132568 3.863518 9.533245 8.971959 2.545335 9.414466 4.288783 6.904580 5.165859 6.437844 4.973090 6.285533 1.106857 4.225331 10.896182 10.105907 2.202376 4.586161 11.973129 11.275679 5.096234 7.228784 4.737179 6.994752 0.000000 3.486488 8.332569 2.073856 4.714130 9.293471 8.272959 3.816710 9.162713 4.453537 6.675499 4.992141 6.114487 5.207574 6.292713 1.104175 5.471456 10.729795 9.297650 2.186541 5.718779 11.662503 10.394199 4.848703 6.760788 5.227323 7.049375 1.797529 0.000000 3.486129 8.334374 4.713185 2.073893 8.276061 9.295371 3.815867 9.163582 4.454363 6.677143 4.994177 6.116741 5.207750 6.293454 5.471349 1.104176 9.298464 10.732255 5.717262 2.186530 10.399350 11.663229 4.851268 6.763539 5.226564 7.049737 5.246954 6.479114 0.000000 2.759345 8.687810 3.860853 2.132610 8.975625 9.534860 2.546635 9.417279 4.290341 6.907022 5.167218 6.439726 4.975393 6.288177 4.222885 1.106858 10.107858 10.899025 4.579934 2.202439 11.280774 11.973529 5.096903 7.230489 4.739537 6.997659 3.749330 5.245581 1.797470 0.000000 8.687689 2.759258 9.535076 8.974845 2.132645 3.861314 9.417293 2.545848 6.906845 4.290197 6.439395 5.166861 6.288166 4.975449 10.897216 10.107689 1.106858 4.220768 11.975600 11.280251 2.202438 4.584925 7.230074 5.096380 6.997766 4.739804 11.123711 10.961121 9.793459 10.476332 0.000000 8.333811 3.485810 9.294789 8.274812 2.073971 4.713603 9.163443 3.814852 6.676524 4.453872 6.115920 4.993358 6.293084 5.207505 10.730544 9.297951 1.104178 5.468984 11.664875 10.398464 2.186502 5.719552 6.762603 4.850247 7.049521 5.226601 10.960843 10.963109 8.846430 9.793170 1.797453 0.000000 8.335813 3.485097 8.278411 9.296875 4.712510 2.074073 9.164417 3.813346 6.678227 4.454509 6.118067 4.995138 6.293924 5.207682 9.299520 10.733066 5.468724 1.104182 10.403480 11.666094 5.717002 2.186491 6.765214 4.852387 7.050071 5.225881 9.791769 8.846875 10.966304 10.964005 5.241558 6.476434 0.000000 8.691238 2.759311 8.979545 9.537196 3.857961 2.132708 9.421153 2.547467 6.910008 4.292166 6.441569 5.168269 6.291821 4.978703 10.111063 10.900423 4.217400 1.106858 11.285861 11.976755 4.576046 2.202517 7.231885 5.096633 7.001915 4.743382 10.477489 9.796368 10.964587 11.128934 3.741847 5.239757 1.797374 0.000000 4.236419 9.361701 2.688142 4.549662 9.937291 9.234837 5.045354 10.482501 5.373467 7.678801 5.461532 6.707944 6.553125 7.624215 2.177589 5.129887 11.400650 10.412906 1.103321 4.710535 12.161117 11.262149 4.813715 7.083998 6.800887 8.571512 3.112809 2.545732 6.166917 5.283745 11.858662 11.541076 10.086129 11.066758 0.000000 3.738729 9.757092 2.797238 3.760575 10.252222 9.939477 4.217708 10.778566 5.318748 7.959669 5.709068 7.090184 6.440304 7.692507 2.188665 3.859433 11.649213 11.208153 1.103558 3.324505 12.551878 12.151079 5.155630 7.619687 6.494139 8.596220 2.540427 3.109223 4.944152 3.870290 12.096893 11.634298 10.983857 11.742024 1.789463 0.000000 4.732229 10.431876 3.432319 5.253803 11.153418 10.420064 4.976228 11.378199 6.182504 8.691298 6.621435 7.915423 7.156194 8.369154 2.170436 5.481624 12.593754 11.545479 1.106623 5.086313 13.481878 12.531770 6.161947 8.453810 7.132909 9.199625 2.571452 2.512352 6.584335 5.293608 12.953786 12.703413 11.153746 12.103154 1.791478 1.791480 0.000000 3.739362 9.754820 3.758577 2.796877 9.936661 10.249145 4.221698 10.777091 5.317803 7.957719 5.706233 7.087152 6.440453 7.691946 3.861933 2.188660 11.203879 11.647464 3.323788 1.103551 12.150131 12.545884 5.151627 7.615724 6.495625 8.596234 3.878427 4.945823 3.109216 2.540714 11.735881 10.977880 11.634485 12.097492 3.780890 2.282069 4.033350 0.000000 4.237064 9.358853 4.550040 2.688213 9.231388 9.934908 5.047518 10.479532 5.372420 7.676441 5.459756 6.705553 6.551954 7.622388 5.134293 2.177570 10.407450 11.399022 4.715076 1.103320 11.261120 12.155845 4.812075 7.081259 6.800253 8.569683 5.291433 6.170058 2.545528 3.112852 11.059081 10.078094 11.541899 11.858051 4.872586 3.787891 5.577312 1.789419 0.000000 4.732509 10.431601 5.251934 3.432282 10.419996 11.152633 4.978491 11.378079 6.182499 8.691113 6.620745 7.914738 7.156728 8.369522 5.482508 2.170443 11.543596 12.593898 5.084024 1.106624 12.533854 13.478732 6.160756 8.452735 7.133952 9.200271 5.298764 6.585004 2.512510 2.571342 12.098548 11.150246 12.705033 12.955695 5.570660 4.030791 5.717694 1.791524 1.791474 0.000000 9.359158 4.237517 9.935045 9.231424 2.688119 4.551654 10.480050 5.047304 7.676714 5.372813 6.705694 5.459923 7.622807 6.552453 11.398172 10.408042 2.177592 5.131251 12.160353 11.261272 1.103321 4.714676 7.081277 4.812053 8.570171 6.800876 11.855332 11.537897 10.079238 11.059781 3.112864 2.545611 6.169295 5.281664 11.806797 12.212317 13.211365 11.743699 10.750053 12.109192 0.000000 9.755718 3.740318 10.250298 9.937238 2.796953 3.760860 10.777926 4.221927 7.958581 5.318725 7.087974 5.707078 7.692838 6.441372 11.646806 11.204892 2.188654 3.859157 12.551018 12.150761 1.103556 3.326729 7.616485 5.152391 8.597139 6.496557 12.093665 11.631111 10.979342 11.736960 2.540623 3.109192 4.944311 3.867535 12.212231 12.741816 13.545840 12.531921 11.744245 13.054118 1.789449 0.000000 10.431593 4.732951 11.152773 10.419409 3.432262 5.253670 11.378256 4.978179 8.691113 6.182718 7.914656 6.620742 8.369672 7.157009 12.592665 11.543536 2.170445 5.479881 13.482317 12.533429 1.106625 5.087859 8.452547 6.160645 9.200478 7.134389 12.951922 12.701511 11.150612 12.098644 2.571406 2.512395 6.582768 5.288337 13.212459 13.547188 14.515457 13.053126 12.108582 13.340935 1.791472 1.791493 0.000000 10.431195 4.733581 10.419115 11.151733 5.252104 3.432168 11.378195 4.981290 8.690818 6.182764 7.913469 6.619548 8.370338 7.157982 11.541635 12.592502 5.481614 2.170452 12.534313 13.479276 5.084959 1.106625 8.450672 6.158543 9.201633 7.136250 12.094911 11.147292 12.702756 12.953229 5.295827 6.584222 2.512623 2.571251 12.111452 13.055450 13.340485 13.542462 13.208143 14.513224 5.573778 4.031927 5.717615 0.000000 9.355482 4.238715 9.226842 9.931959 4.553178 2.688156 10.476343 5.050355 7.673668 5.371596 6.702364 5.457397 7.620685 6.551276 10.401462 11.395841 5.137666 2.177566 11.257932 12.154846 4.720783 1.103321 7.077304 4.809409 8.568156 6.800587 11.051746 10.070284 11.537981 11.853703 5.292494 6.174051 2.545341 3.112919 10.748502 11.742693 12.104207 12.204144 11.800749 13.206739 4.880798 3.792879 5.582538 1.791465 0.000000 9.753054 3.741699 9.933711 10.246594 3.759408 2.796344 10.776397 4.227675 7.956344 5.317890 7.084166 5.703532 7.692573 6.442098 11.200084 11.644404 3.863249 2.188631 12.148083 12.544797 3.325977 1.103548 7.611330 5.147126 8.597695 6.499158 11.731157 10.973034 11.630589 12.093316 3.879208 4.947262 3.109180 2.540995 11.742662 12.530910 13.050329 12.733591 12.204068 13.540774 3.783672 2.284281 4.035315 1.791556 1.789393 0.000000 C14H24O6P2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.0937219999998 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,11,13,12,14,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,21.4,22.4/rA:46P4P4OOOOO1O1C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10s11;s9;s10s13;s3;s4;s5;s6;s15;s16;s17;s18;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4723191 0.0867224 0.0820905 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= 17766 NPrTT= 87268 LenC2= 13744 LenP2D= 39989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.00D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 265 265 265 265 265 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1679.45282625434 -1678.97734469767 0.475481556664 -1679.61702583947 -0.639681141799 -1678.09902739822 1.517998441251 -1680.24962166596 -2.150594267734 -1680.28359514823 -0.033973482272 -1680.29229764342 -0.008702495195 -1680.29259452354 -0.000296880117 -1680.29261231490 -0.000017791359 -1680.29261768353 -0.000005368627 -1680.29256913536 0.000048548161 -1680.29256724436 0.000001891007 -1680.29256994812 -0.000002703758 -1680.29256998679 -0.000000038673 -1680.29257007096 -0.000000084168 -1680.29257007638 -0.000000005425 -1680.29257007654 -0.000000000156 -1680.29257007659 -0.000000000055 -1680.29257007661 -0.000000000016 -1680.29257008 19 1.673283642467e+03 -8.275084537625e+03 2.761356928610e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518795. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.71D+02 8.63D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.50D+02 2.47D+00. 138 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 5.60D-01 1.32D-01. 138 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 2.68D-04 1.45D-03. 85 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 4.76D-08 2.74D-05. 10 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.90D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 6.47D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 649 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.896 -0.004 190.248 -0.003 -0.008 191.086 423.397 -0.025 297.729 -0.010 -0.043 417.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4079.900S 2017-06-15T23:13:49.000+02:00 -76.48999 -76.48998 -18.78401 -18.78401 -18.78400 -18.78400 -18.74278 -18.74277 -9.95473 -9.95472 -9.95471 -9.95471 -9.94588 -9.94585 -9.93464 -9.93433 -9.93400 -9.93369 -9.89393 -9.89392 -9.89392 -9.89391 -6.46110 -6.46108 -4.67802 -4.67800 -4.67776 -4.67776 -4.67544 -4.67543 -0.95630 -0.95624 -0.92145 -0.92143 -0.87237 -0.87232 -0.80714 -0.72599 -0.70371 -0.69812 -0.68911 -0.68439 -0.68438 -0.61966 -0.59293 -0.57429 -0.56251 -0.56029 -0.56028 -0.52134 -0.51820 -0.47934 -0.46090 -0.46059 -0.44635 -0.43785 -0.42146 -0.42118 -0.41640 -0.41615 -0.40534 -0.39988 -0.38695 -0.37930 -0.37821 -0.37654 -0.36595 -0.36569 -0.35876 -0.35125 -0.34983 -0.34653 -0.34561 -0.34425 -0.32971 -0.32627 -0.32564 -0.32471 -0.31816 -0.29506 -0.29170 -0.28301 -0.28282 -0.26691 -0.25673 -0.25414 -0.25115 -0.24546 -0.24089 -0.24020 -0.23842 -0.23024 -0.22910 -0.08495 -0.06083 -0.03775 -0.03443 0.01578 0.01981 0.03126 0.04452 0.04911 0.05432 0.07851 0.08046 0.08163 0.09148 0.10067 0.10077 0.10120 0.10684 0.11536 0.11697 0.12283 0.13038 0.13045 0.13114 0.14127 0.14387 0.14581 0.14676 0.15470 0.15506 0.17140 0.17142 0.18180 0.18311 0.18318 0.18328 0.18401 0.18607 0.19161 0.19212 0.19230 0.20126 0.21509 0.21512 0.21772 0.22237 0.23973 0.24171 0.24706 0.25268 0.26226 0.26580 0.26652 0.27530 0.27893 0.28401 0.28686 0.30237 0.30668 0.30755 0.31182 0.31668 0.31884 0.32288 0.33714 0.33998 0.34181 0.35312 0.35535 0.36100 0.36210 0.37742 0.38197 0.38631 0.38920 0.39432 0.39504 0.39717 0.39851 0.40830 0.41756 0.43198 0.43779 0.44166 0.44282 0.48131 0.52172 0.52834 0.53585 0.55155 0.56744 0.58193 0.59434 0.60751 0.62057 0.64174 0.64891 0.69075 0.70501 0.72598 0.72904 0.72961 0.76419 0.76624 0.76954 0.77355 0.79676 0.79770 0.80089 0.81468 0.81835 0.82463 0.85122 0.87127 0.87767 0.90123 0.90422 0.90523 0.92011 0.92542 0.92581 0.93412 0.94000 0.95685 0.96758 0.97652 0.97791 0.99633 1.00519 1.01080 1.02011 1.02923 1.03470 1.03752 1.05018 1.05226 1.06968 1.09461 1.09507 1.11382 1.11449 1.11486 1.12795 1.15354 1.18730 1.20523 1.20990 1.21173 1.23314 1.31237 1.31278 1.31555 1.31942 1.37778 1.45755 1.48253 1.53286 1.54729 1.55321 1.70618 1.75777 4.69367 4.71237 4.71740 4.76487 4.78693 4.80691 6.24266 6.30962 22.32152 22.47478 22.47522 22.47787 22.47945 22.52664 22.55332 22.61824 22.62103 22.62177 22.62429 22.62456 22.69395 22.76065 41.45051 41.45290 41.47452 41.48641 41.53871 41.55578 166.60787 166.68893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P P O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.253910 1.253784 -0.505595 -0.505605 -0.505604 -0.505639 -0.639357 -0.639270 -0.160823 -0.160845 -0.208853 -0.208837 -0.289834 -0.289876 -0.234519 -0.234356 -0.234368 -0.234143 -0.642397 -0.642450 -0.642417 -0.642487 0.271180 0.271182 0.286757 0.286752 0.238052 0.222992 0.223024 0.237917 0.237965 0.223002 0.223039 0.237791 0.234627 0.219622 0.210699 0.219721 0.234638 0.210671 0.234637 0.219596 0.210690 0.210653 0.234649 0.219724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P O O O O O O C C C C C C C C C C C C C C 1.253910 1.253784 -0.505595 -0.505605 -0.505604 -0.505639 -0.639357 -0.639270 -0.160823 -0.160845 0.062327 0.062345 -0.003077 -0.003124 0.226526 0.226585 0.226599 0.226687 0.022551 0.022580 0.022507 0.022538 0.00000 9.08902849e-04 2.56438260e-04 -1.18379841e+00 3.09895723e+02 -4.29188763e-03 1.90248190e+02 -2.82144335e-03 -8.44751604e-03 1.91085742e+02 -40.5504 -40.0848 -24.2706 -20.1132 -6.0065 0.0006 0.0007 0.0011 3.2518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.5449 -40.0791 -24.2164 -17.5112 14.5239 15.3436 20.4626 22.3177 32.6034 59.2170 71.1741 72.5332 73.3384 96.8054 142.9626 152.6393 173.1540 175.2104 191.9507 200.7013 205.7079 223.7126 238.6061 245.5507 246.7126 251.4382 307.4775 315.8916 322.9596 350.5612 352.2603 353.4530 376.8959 391.6256 406.1565 413.5915 429.5467 496.1714 526.8644 549.2464 604.7792 612.3582 636.0254 657.6108 665.9734 740.6629 744.7473 799.9228 799.9871 802.2101 802.3653 837.2146 868.2596 868.5005 873.6878 873.7627 879.7437 962.1002 992.6145 1001.8559 1009.3608 1009.7531 1009.9041 1018.9352 1022.9349 1024.1162 1092.5271 1092.6126 1093.4768 1093.9166 1096.2438 1112.0897 1120.0869 1144.4423 1144.4542 1146.7148 1146.8214 1198.8727 1269.8756 1270.0520 1271.2345 1271.4258 1302.4180 1353.3016 1353.3621 1359.3108 1359.3831 1363.3223 1388.9861 1389.0517 1391.0123 1392.6217 1392.7081 1455.5724 1455.5839 1461.0427 1461.0752 1470.7192 1470.7800 1474.2347 1479.4203 1479.4451 1486.2812 1486.3852 1488.2785 1488.3517 1573.4601 1597.4604 2988.9380 2988.9510 2989.8008 2989.8653 2999.8680 2999.9210 3000.5337 3000.7217 3064.0790 3064.1521 3064.6148 3064.6858 3084.3478 3084.3809 3085.8669 3085.9280 3104.8524 3104.9100 3107.1902 3107.2162 3143.3572 3158.3401 3160.7542 3177.5233 2.4373 2.3761 3.4269 3.6622 5.4447 3.8320 2.5816 2.5325 4.9141 3.2281 3.3059 3.1404 5.1088 3.6578 7.9308 4.4013 2.2971 3.0787 1.5771 1.5588 6.9757 6.1399 1.3663 1.4366 2.1143 2.3374 7.5217 4.5131 4.6400 3.0442 4.8991 3.2941 3.5085 2.8838 3.9119 5.9149 6.1886 9.2476 3.2276 8.5276 6.3750 6.9754 7.3405 6.1380 5.6970 4.0929 7.0596 1.1143 1.1139 1.1167 1.1165 1.4353 2.7350 3.8199 3.0259 1.5526 3.2588 1.3755 1.3536 7.6842 12.5849 2.7616 2.7745 3.5162 4.2292 3.1183 2.1395 2.1394 2.6060 2.1525 4.6944 2.2853 1.4706 1.5553 1.5553 1.5741 1.5712 1.1365 1.1140 1.1139 1.1104 1.1102 1.2450 1.2222 1.2221 1.2303 1.3054 3.8612 1.2394 1.2394 3.5403 1.2343 1.2358 1.0414 1.0414 1.0441 1.0441 1.0469 1.0469 2.0941 1.0557 1.0547 1.0795 1.0795 1.0735 1.0735 7.2388 5.9068 1.0363 1.0363 1.0364 1.0364 1.0591 1.0592 1.0591 1.0591 1.1059 1.1059 1.1059 1.1059 1.0978 1.0978 1.0971 1.0970 1.1025 1.1025 1.1020 1.1020 1.0889 1.0889 1.0974 1.0982 0.0024 0.0022 0.0012 0.0007 0.0007 0.0005 0.0006 0.0007 0.0031 0.0067 0.0099 0.0097 0.0162 0.0202 0.0955 0.0604 0.0406 0.0557 0.0342 0.0370 0.1739 0.1810 0.0458 0.0510 0.0758 0.0871 0.4190 0.2653 0.2851 0.2204 0.3582 0.2425 0.2936 0.2606 0.3802 0.5961 0.6728 1.3414 0.5279 1.5157 1.3738 1.5411 1.7495 1.5639 1.4887 1.3229 2.3070 0.4201 0.4200 0.4234 0.4235 0.5928 1.2148 1.6976 1.3609 0.6984 1.4860 0.7501 0.7858 4.5442 7.5543 1.6590 1.6672 2.1509 2.6074 1.9269 1.5046 1.5048 1.8359 1.5176 3.3239 1.6652 1.0870 1.2002 1.2002 1.2195 1.2175 0.9624 1.0584 1.0586 1.0572 1.0574 1.2443 1.3188 1.3189 1.3393 1.4213 4.2283 1.4088 1.4089 4.0361 1.4104 1.4123 1.3000 1.3001 1.3132 1.3132 1.3342 1.3343 2.6815 1.3613 1.3601 1.4050 1.4051 1.4009 1.4011 10.5592 8.8811 5.4548 5.4549 5.4585 5.4588 5.6158 5.6161 5.6181 5.6190 6.1176 6.1179 6.1193 6.1195 6.1530 6.1531 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