Gaussian 09 GINC-KIMIK2022 CBGUSER 000220560 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.25499999999977 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,16,17,18,20,19,21,14,15,12,13,8,9,4,5,10,11,6,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:41OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;;s8;s2s4s8;s3s5s9;s6;s7;s8;s9;s14;s15s16;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25929.inp" -scrdir="/scratch/" chk=000220560.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220560 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 (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 1 1 2 3 4 4 4 5 5 6 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 6 7 10 11 5 6 10 7 11 12 13 9 10 14 11 15 18 20 19 21 16 28 17 29 17 30 31 22 32 23 33 24 34 25 35 26 36 27 37 26 38 27 39 40 41 1.4083 1.4083 1.2141 1.2141 1.4517 1.374 1.4687 1.374 1.4687 1.4599 1.4599 1.4079 1.5031 1.4002 1.5031 1.4003 1.4037 1.4037 1.4037 1.4037 1.3996 1.095 1.3996 1.095 1.3962 1.09 1.09 1.3972 1.0896 1.3972 1.0896 1.3972 1.0896 1.3972 1.0896 1.3989 1.0893 1.3989 1.0893 1.3989 1.0893 1.3989 1.0893 1.0895 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 4 4 7 1 1 4 1 1 5 9 9 10 8 8 11 2 2 4 3 3 5 6 6 18 7 7 19 8 8 16 9 9 17 14 14 17 15 15 16 12 12 22 13 13 23 12 12 24 13 13 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 6 10 10 7 11 11 4 12 12 5 13 13 10 14 14 11 15 15 4 8 8 5 9 9 18 20 20 19 21 21 16 28 28 17 29 29 17 30 30 16 31 31 22 32 32 23 33 33 24 34 34 25 35 35 26 36 36 27 37 37 26 38 38 27 39 39 24 40 40 25 41 41 106.6779 107.0953 122.3694 130.5352 107.0954 122.3694 130.5352 109.5657 114.4847 135.9497 109.5656 114.4848 135.9495 122.5265 119.6782 117.7953 122.5264 119.6782 117.7954 123.2033 121.6925 115.1042 123.2033 121.6926 115.1041 119.7734 119.773 120.4506 119.7737 119.7727 120.4506 120.3519 119.149 120.4992 120.3519 119.149 120.4992 119.9699 119.8011 120.229 119.9699 119.8011 120.229 119.5369 120.1337 120.3283 119.5369 120.1336 120.3284 119.5369 120.1338 120.3282 119.5369 120.1338 120.3283 120.1498 119.8241 120.0257 120.1498 119.8241 120.0257 120.1497 119.8239 120.0259 120.1498 119.824 120.0258 120.176 119.9117 119.9119 120.176 119.9118 119.9119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 7 7 6 6 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 1 1 4 4 1 1 5 5 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 6 6 20 20 6 6 18 18 7 7 21 21 7 7 19 19 8 8 28 28 9 9 29 29 14 14 30 30 12 12 32 32 13 13 33 33 12 12 34 34 13 13 35 35 18 18 36 36 19 19 37 37 20 20 38 38 21 21 39 39 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 6 7 7 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 4 12 5 13 7 11 7 11 1 12 1 12 2 8 2 8 1 13 1 13 3 9 3 9 18 20 18 20 19 21 19 21 11 15 11 15 2 4 2 4 16 28 16 28 3 5 3 5 17 29 17 29 22 32 22 32 24 34 24 34 23 33 23 33 25 35 25 35 17 30 17 30 16 31 16 31 15 31 15 31 26 36 26 36 27 37 27 37 26 38 26 38 27 39 27 39 24 40 24 40 25 41 25 41 22 40 22 40 23 41 23 41 -0.0048 -179.9949 -0.0097 -179.9979 -0.0222 179.9739 179.9751 -0.0289 0.0165 -179.9964 -179.9805 0.0066 179.9382 0.0112 -0.0653 -179.9923 0.0195 -179.9959 -179.9761 0.0085 179.9353 0.0468 -0.0697 -179.9582 -90.2915 90.334 89.7219 -89.6527 -90.2928 90.3317 89.7231 -89.6524 0.0391 -179.983 -179.9791 -0.0012 -179.9449 -0.0166 0.0731 -179.9987 0.0007 -179.993 179.9833 -0.0104 -179.9426 -0.0522 0.0791 179.9695 -0.0001 -179.9897 179.9788 -0.0108 -179.3904 0.2311 -0.0202 179.6014 179.3902 -0.2296 0.0199 -179.5999 -179.3906 0.231 -0.0194 179.6021 179.3904 -0.2293 0.0192 -179.6005 0.0011 -179.9997 179.9947 -0.0061 0.002 -179.9956 179.9915 -0.0061 -0.0025 179.9951 179.9983 -0.0041 -0.0106 179.7463 -179.6314 0.1255 -0.011 179.7466 -179.6318 0.1258 0.0111 -179.7458 179.6301 -0.1267 0.0114 -179.7459 179.6304 -0.1269 0.0416 179.831 -179.7148 0.0746 0.0416 179.8305 -179.7155 0.0734 -0.0418 -179.8312 179.7146 -0.0749 -0.0418 -179.8307 179.715 -0.074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 246 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 41 41 41 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= 18145 NPrTT= 95004 LenC2= 15139 LenP2D= 47428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.31D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00930 0.00964 0.01187 0.01296 0.01417 0.01499 0.01589 0.01635 0.01655 0.01766 0.01783 0.01814 0.01860 0.02015 0.02045 0.02049 0.02057 0.02078 0.02078 0.02085 0.02086 0.02089 0.02089 0.02090 0.02103 0.02103 0.02103 0.02107 0.02109 0.02111 0.02111 0.02112 0.02115 0.02115 0.02115 0.02116 0.02123 0.04537 0.14896 0.15909 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.18091 0.22000 0.22000 0.22000 0.22000 0.22006 0.22538 0.23445 0.23480 0.24432 0.24493 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25001 0.25037 0.28338 0.29674 0.31386 0.33613 0.34244 0.34245 0.34810 0.34816 0.34859 0.34859 0.34859 0.34865 0.34866 0.34894 0.34899 0.34899 0.34899 0.35175 0.35178 0.35652 0.36977 0.39021 0.40138 0.41515 0.41603 0.41621 0.41666 0.41666 0.41956 0.42929 0.45020 0.45213 0.45213 0.45436 0.45523 0.45624 0.45630 0.45861 0.45861 0.46023 0.46086 0.47288 0.48817 0.51203 0.69536 0.98055 RFO step: Lambda=-1.32045000D-06. 1 2 3 0.00129970 0.00000161 0.00000000 0.00000076 0.00000044 0.00000044 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.68313 2.68314 2.40366 2.40366 2.75258 2.62897 2.78332 2.62897 2.78332 2.79147 2.79147 2.70544 2.84501 2.67770 2.84501 2.67770 2.68033 2.68032 2.68033 2.68032 2.66181 2.06885 2.66181 2.06885 2.67972 2.06964 2.06964 2.66729 2.06970 2.66729 2.06970 2.66729 2.06969 2.66728 2.06970 2.67175 2.06979 2.67175 2.06979 2.67176 2.06979 2.67176 2.06979 2.07040 2.07040 1.88982 1.87930 2.13969 2.26419 1.87929 2.13969 2.26420 1.88818 2.03982 2.35518 1.88818 2.03980 2.35520 2.13566 2.08497 2.06255 2.13567 2.08496 2.06256 2.15195 2.12340 2.00783 2.15195 2.12340 2.00783 2.09890 2.09892 2.08536 2.09890 2.09892 2.08536 2.10432 2.05713 2.12174 2.10432 2.05713 2.12174 2.09390 2.09509 2.09419 2.09391 2.09508 2.09419 2.09777 2.08776 2.09761 2.09777 2.08776 2.09761 2.09776 2.08776 2.09762 2.09776 2.08776 2.09763 2.09682 2.09012 2.09624 2.09682 2.09012 2.09624 2.09683 2.09011 2.09623 2.09683 2.09011 2.09623 2.09183 2.09568 2.09567 2.09183 2.09568 2.09567 -0.00014 3.14139 -0.00002 3.14146 -0.00025 3.14144 3.14140 -0.00010 0.00024 -3.14128 -3.14142 0.00025 3.14023 0.00128 -0.00129 -3.14024 0.00016 -3.14128 -3.14154 0.00021 -3.14078 -0.00105 0.00093 3.14066 -1.56645 1.57287 1.57506 -1.56880 -1.56632 1.57293 1.57511 -1.56882 0.00023 -3.14141 -3.14152 0.00003 -3.14035 -0.00135 0.00140 3.14041 -0.00002 -3.14155 3.14142 -0.00011 3.14075 0.00098 -0.00080 -3.14057 -0.00002 3.14159 3.14153 -0.00005 3.14069 -0.01069 0.00135 3.13316 -3.14068 0.01074 -0.00134 -3.13311 3.14061 -0.01075 0.00133 3.13316 -3.14060 0.01080 -0.00132 -3.13311 0.00000 -3.14158 3.14153 -0.00005 0.00000 -3.14158 3.14158 0.00000 0.00001 -3.14159 3.14159 -0.00001 -0.00087 3.13688 -3.13263 0.00513 -0.00087 3.13689 -3.13263 0.00512 0.00086 -3.13689 3.13257 -0.00519 0.00085 -3.13691 3.13258 -0.00517 0.00038 3.13863 -3.13736 0.00088 0.00038 3.13863 -3.13736 0.00088 -0.00037 -3.13862 3.13737 -0.00088 -0.00037 -3.13862 3.13737 -0.00088 0.00010 0.00010 -0.00023 -0.00023 0.00019 -0.00007 0.00011 -0.00007 0.00011 0.00018 0.00018 0.00000 0.00009 -0.00004 0.00009 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00009 0.00000 0.00009 0.00000 0.00005 0.00003 0.00003 0.00002 0.00005 0.00002 0.00005 0.00001 0.00005 0.00001 0.00004 0.00005 0.00003 0.00005 0.00003 0.00005 0.00003 0.00005 0.00003 0.00004 0.00004 0.00016 0.00005 0.00006 -0.00011 0.00005 0.00006 -0.00011 -0.00013 0.00011 0.00002 -0.00013 0.00011 0.00002 0.00010 0.00002 -0.00012 0.00010 0.00002 -0.00012 0.00013 0.00002 -0.00015 0.00013 0.00002 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 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0.00001 0.00006 0.00008 -0.00006 0.00001 0.00001 -0.00003 0.00000 -0.00005 -0.00005 -0.00007 -0.00003 -0.00006 0.00089 -0.00102 0.00088 -0.00104 0.00003 -0.00006 0.00008 -0.00001 -0.00108 0.00110 -0.00114 0.00104 -0.00021 -0.00104 -0.00019 -0.00102 -0.00025 -0.00108 -0.00016 -0.00099 0.00004 -0.00003 0.00007 0.00000 -0.00086 0.00102 -0.00089 0.00099 0.00000 -0.00002 0.00003 0.00002 0.00105 -0.00109 0.00112 -0.00102 0.00000 0.00002 -0.00007 -0.00004 -0.00078 -0.00088 0.00005 -0.00005 0.00078 0.00086 -0.00005 0.00004 -0.00078 -0.00087 0.00005 -0.00004 0.00078 0.00087 -0.00005 0.00004 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00004 0.00010 -0.00005 0.00000 0.00004 0.00009 0.00006 0.00000 -0.00003 -0.00008 0.00006 0.00001 -0.00003 -0.00009 0.00006 -0.00003 0.00001 -0.00008 0.00006 -0.00003 0.00001 -0.00008 -0.00006 0.00003 -0.00001 0.00008 -0.00006 0.00003 -0.00001 0.00008 -0.00027 -0.00027 -0.00014 -0.00014 0.00055 -0.00015 0.00003 -0.00015 0.00003 0.00011 0.00011 0.00003 -0.00015 -0.00007 -0.00015 -0.00007 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00026 -0.00010 -0.00017 0.00027 -0.00010 -0.00017 0.00027 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00013 -0.00006 0.00019 -0.00013 -0.00006 0.00019 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00008 0.00013 -0.00005 -0.00008 0.00013 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00024 -0.00015 0.00021 -0.00017 0.00071 0.00066 0.00067 0.00062 -0.00058 -0.00009 -0.00054 -0.00005 0.00182 -0.00095 0.00178 -0.00100 -0.00056 -0.00008 -0.00050 -0.00003 0.00114 -0.00022 0.00108 -0.00028 0.00160 0.00171 0.00108 0.00119 0.00162 0.00173 0.00111 0.00122 -0.00065 -0.00039 -0.00035 -0.00010 -0.00175 0.00097 -0.00204 0.00068 0.00007 -0.00005 0.00035 0.00023 -0.00109 0.00023 -0.00135 -0.00002 0.00007 -0.00004 0.00032 0.00021 0.00006 0.00025 -0.00005 0.00014 -0.00006 -0.00024 0.00005 -0.00013 0.00006 0.00025 -0.00005 0.00014 -0.00006 -0.00024 0.00005 -0.00013 -0.00002 -0.00005 0.00011 0.00008 -0.00002 -0.00005 0.00010 0.00007 0.00000 0.00002 0.00003 0.00006 0.00009 0.00001 -0.00010 -0.00018 0.00009 0.00001 -0.00010 -0.00018 -0.00009 -0.00002 0.00009 0.00016 -0.00009 -0.00002 0.00009 0.00016 -0.00013 -0.00013 -0.00005 -0.00005 -0.00013 -0.00013 -0.00005 -0.00005 0.00013 0.00013 0.00006 0.00006 0.00013 0.00013 0.00006 0.00006 0.00025 0.00025 -0.00051 -0.00051 0.00026 -0.00010 0.00040 -0.00010 0.00040 0.00037 0.00037 -0.00013 0.00047 -0.00011 0.00047 -0.00011 0.00001 0.00001 0.00001 0.00001 0.00022 0.00000 0.00022 0.00000 0.00004 0.00006 0.00006 0.00002 0.00010 0.00002 0.00010 0.00002 0.00010 0.00002 0.00010 0.00009 0.00006 0.00009 0.00006 0.00009 0.00006 0.00009 0.00006 0.00008 0.00008 0.00029 0.00013 0.00030 -0.00044 0.00013 0.00030 -0.00044 -0.00028 0.00016 0.00011 -0.00028 0.00016 0.00011 0.00036 0.00006 -0.00043 0.00036 0.00006 -0.00043 0.00052 0.00015 -0.00067 0.00052 0.00015 -0.00067 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00020 -0.00017 -0.00002 0.00020 -0.00017 -0.00004 -0.00011 0.00015 -0.00004 -0.00011 0.00015 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00030 -0.00007 0.00015 -0.00015 0.00072 0.00063 0.00067 0.00058 -0.00062 -0.00016 -0.00057 -0.00010 0.00271 -0.00197 0.00265 -0.00203 -0.00053 -0.00014 -0.00043 -0.00004 0.00006 0.00089 -0.00006 0.00077 0.00139 0.00067 0.00089 0.00017 0.00137 0.00064 0.00095 0.00023 -0.00061 -0.00043 -0.00028 -0.00010 -0.00261 0.00199 -0.00293 0.00166 0.00007 -0.00007 0.00039 0.00024 -0.00005 -0.00086 -0.00023 -0.00104 0.00007 -0.00002 0.00025 0.00016 -0.00072 -0.00062 0.00000 0.00009 0.00071 0.00062 0.00000 -0.00009 -0.00072 -0.00062 0.00000 0.00010 0.00072 0.00063 0.00000 -0.00009 -0.00002 -0.00005 0.00013 0.00010 -0.00002 -0.00005 0.00007 0.00005 -0.00001 0.00002 0.00002 0.00005 0.00004 0.00001 -0.00006 -0.00009 0.00004 0.00001 -0.00006 -0.00009 -0.00003 -0.00001 0.00006 0.00008 -0.00003 -0.00001 0.00006 0.00007 -0.00007 -0.00016 -0.00004 -0.00013 -0.00007 -0.00016 -0.00005 -0.00013 0.00007 0.00015 0.00005 0.00014 0.00007 0.00015 0.00005 0.00014 2.68338 2.68339 2.40315 2.40315 2.75284 2.62887 2.78372 2.62887 2.78372 2.79185 2.79185 2.70531 2.84547 2.67759 2.84548 2.67760 2.68034 2.68032 2.68034 2.68033 2.66203 2.06885 2.66203 2.06885 2.67976 2.06970 2.06970 2.66731 2.06980 2.66731 2.06980 2.66730 2.06979 2.66730 2.06979 2.67185 2.06985 2.67185 2.06985 2.67185 2.06985 2.67185 2.06985 2.07048 2.07048 1.89010 1.87943 2.14000 2.26375 1.87943 2.13999 2.26377 1.88791 2.03999 2.35529 1.88791 2.03996 2.35532 2.13603 2.08503 2.06212 2.13603 2.08502 2.06213 2.15247 2.12355 2.00716 2.15247 2.12355 2.00716 2.09889 2.09893 2.08536 2.09889 2.09893 2.08536 2.10429 2.05733 2.12156 2.10429 2.05733 2.12156 2.09386 2.09498 2.09435 2.09387 2.09497 2.09434 2.09779 2.08775 2.09760 2.09779 2.08775 2.09760 2.09779 2.08774 2.09761 2.09779 2.08774 2.09762 2.09679 2.09012 2.09627 2.09679 2.09012 2.09627 2.09680 2.09011 2.09627 2.09680 2.09011 2.09627 2.09183 2.09568 2.09567 2.09183 2.09567 2.09567 0.00016 3.14132 0.00014 3.14130 0.00048 -3.14112 -3.14111 0.00048 -0.00039 -3.14143 3.14120 0.00015 -3.14024 -0.00069 0.00136 3.14091 -0.00037 -3.14143 3.14122 0.00017 -3.14073 -0.00016 0.00087 3.14143 -1.56506 1.57354 1.57595 -1.56863 -1.56496 1.57358 1.57606 -1.56859 -0.00038 3.14135 3.14138 -0.00007 3.14023 0.00064 -0.00153 -3.14112 0.00005 3.14156 -3.14138 0.00013 3.14070 0.00012 -0.00103 3.14157 0.00005 3.14157 -3.14140 0.00011 3.13997 -0.01131 0.00135 3.13325 -3.13996 0.01137 -0.00134 -3.13320 3.13989 -0.01137 0.00133 3.13326 -3.13989 0.01143 -0.00133 -3.13320 -0.00002 3.14155 -3.14152 0.00005 -0.00002 3.14156 -3.14153 0.00004 0.00000 -3.14157 -3.14157 0.00004 -0.00083 3.13689 -3.13268 0.00504 -0.00083 3.13690 -3.13270 0.00503 0.00083 -3.13691 3.13262 -0.00511 0.00082 -3.13692 3.13264 -0.00510 0.00031 3.13847 -3.13741 0.00075 0.00031 3.13847 -3.13741 0.00075 -0.00030 -3.13846 3.13742 -0.00074 -0.00030 -3.13846 3.13742 -0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000053 0.007139 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.628675e-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 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 4 5 5 6 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 6 7 10 11 5 6 10 7 11 12 13 9 10 14 11 15 18 20 19 21 16 28 17 29 17 30 31 22 32 23 33 24 34 25 35 26 36 27 37 26 38 27 39 40 41 1.4198 1.4199 1.272 1.272 1.4566 1.3912 1.4729 1.3912 1.4729 1.4772 1.4772 1.4317 1.5055 1.417 1.5055 1.417 1.4184 1.4184 1.4184 1.4184 1.4086 1.0948 1.4086 1.0948 1.418 1.0952 1.0952 1.4115 1.0952 1.4115 1.0952 1.4115 1.0952 1.4115 1.0952 1.4138 1.0953 1.4138 1.0953 1.4138 1.0953 1.4138 1.0953 1.0956 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 5 5 6 4 4 7 1 1 4 1 1 5 9 9 10 8 8 11 2 2 4 3 3 5 6 6 18 7 7 19 8 8 16 9 9 17 14 14 17 15 15 16 12 12 22 13 13 23 12 12 24 13 13 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 6 10 10 7 11 11 4 12 12 5 13 13 10 14 14 11 15 15 4 8 8 5 9 9 18 20 20 19 21 21 16 28 28 17 29 29 17 30 30 16 31 31 22 32 32 23 33 33 24 34 34 25 35 35 26 36 36 27 37 37 26 38 38 27 39 39 24 40 40 25 41 41 108.2785 107.676 122.5954 129.7286 107.6757 122.595 129.7293 108.1849 116.8733 134.9418 108.1849 116.8718 134.9433 122.3645 119.4599 118.1756 122.3647 119.4593 118.176 123.2976 121.6621 115.0402 123.2978 121.662 115.0401 120.2583 120.2593 119.4823 120.2583 120.2592 119.4824 120.5684 117.8651 121.5665 120.5684 117.8651 121.5665 119.9718 120.0398 119.9884 119.9722 120.0395 119.9883 120.1932 119.62 120.1843 120.1932 119.62 120.1844 120.1929 119.6197 120.185 120.1929 119.6196 120.1851 120.139 119.755 120.1056 120.139 119.755 120.1056 120.1396 119.7546 120.1054 120.1395 119.7547 120.1054 119.8529 120.0735 120.0733 119.8529 120.0735 120.0733 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 7 7 6 6 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 1 1 4 4 1 1 5 5 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 6 6 20 20 6 6 18 18 7 7 21 21 7 7 19 19 8 8 28 28 9 9 29 29 14 14 30 30 12 12 32 32 13 13 33 33 12 12 34 34 13 13 35 35 18 18 36 36 19 19 37 37 20 20 38 38 21 21 39 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 6 7 7 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 4 12 5 13 7 11 7 11 1 12 1 12 2 8 2 8 1 13 1 13 3 9 3 9 18 20 18 20 19 21 19 21 11 15 11 15 2 4 2 4 16 28 16 28 3 5 3 5 17 29 17 29 22 32 22 32 24 34 24 34 23 33 23 33 25 35 25 35 17 30 17 30 16 31 16 31 15 31 15 31 26 36 26 36 27 37 27 37 26 38 26 38 27 39 27 39 24 40 24 40 25 41 25 41 22 40 22 40 23 41 23 -0.0081 179.9883 -0.0009 179.9922 -0.0141 -180.0086 -180.0109 -0.0054 0.0135 -179.982 180.01 0.0146 -180.0778 0.0734 -0.0739 180.0774 0.009 -179.9822 180.0031 0.0118 -179.9536 -0.06 0.0532 179.9468 -89.7507 90.119 90.2445 -89.8858 -89.7437 90.1225 90.247 -89.8868 0.0131 180.0106 180.0039 0.0015 180.0714 -0.0771 0.0805 -180.068 -0.001 180.0022 -180.0097 -0.0065 179.9515 0.056 -0.0461 180.0584 -0.0011 179.9996 -180.0034 -0.0027 179.948 -0.6126 0.0773 179.5167 -179.9475 0.6156 -0.0768 -179.5137 179.9437 -0.6161 0.0764 179.5166 -179.9432 0.6186 -0.0759 -179.5142 0.0 180.0006 -180.0033 -0.0027 0.0001 180.0005 -180.0006 -0.0003 0.0004 -179.9999 -180.0002 -0.0005 -0.0501 179.7301 -179.4863 0.2939 -0.0497 179.7305 -179.4867 0.2935 0.0491 -179.7308 179.4828 -0.2971 0.0486 -179.7315 179.4837 -0.2964 0.0217 179.83 -179.7577 0.0506 0.0218 179.8301 -179.7577 0.0506 -0.0212 -179.8296 179.7579 -0.0505 -0.0213 -179.8295 179.7581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.25499999999977 AuxInfo=1/0/N:26,27,22,24,23,25,16,17,18,20,19,21,14,15,12,13,8,9,4,5,10,11,6,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:41OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;;s8;s2s4s8;s3s5s9;s6;s7;s8;s9;s14;s15s16;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.367589 0.000000 4.367590 5.452217 0.000000 2.273170 2.363073 3.674090 0.000000 2.273169 3.674088 2.363075 1.451668 0.000000 1.408332 3.026689 4.634654 1.373995 2.273295 0.000000 1.408331 4.634652 3.026691 2.273296 1.373995 2.259476 0.000000 4.714856 2.377119 3.650621 2.507928 2.886789 3.844768 4.238328 0.000000 4.714857 3.650617 2.377124 2.886788 2.507930 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4.411937 5.412516 6.065545 4.104492 5.725592 2.178726 5.526405 6.320902 7.399080 7.604075 8.077507 3.441747 5.798171 1.095235 6.656048 3.921524 7.091842 2.178601 7.807956 3.441814 8.000111 6.177408 8.025734 8.383109 9.134147 4.344899 5.228191 0.000000 3.402741 6.710243 3.971948 4.491987 3.542821 4.411922 2.723389 6.064464 5.411314 5.725611 4.104551 5.526399 2.178725 7.397351 6.318904 8.075174 7.601602 5.798184 3.441748 6.656057 1.095236 7.091888 3.921524 7.807995 2.178602 8.000167 3.441814 8.024159 6.175419 9.131561 8.380302 5.228191 4.344899 6.802928 0.000000 5.408924 5.387732 9.113322 5.659612 6.790811 4.683106 6.647204 7.394294 8.277599 5.975234 8.070338 3.443654 7.714118 8.068989 9.613979 9.430254 10.131203 2.174027 8.675685 3.921595 8.042675 1.095285 9.797014 3.440647 9.241884 2.179921 10.054987 7.641508 10.338088 10.057810 11.200771 2.505727 8.698445 5.016791 7.543022 0.000000 5.408819 9.113875 5.388843 6.790827 5.659668 6.647160 4.683107 8.278520 7.395354 8.070370 5.975358 7.714059 3.443654 9.615456 8.070811 10.133277 9.432504 8.675643 2.174027 8.042627 3.921594 9.797004 1.095285 9.241871 3.440647 10.054990 2.179921 10.339413 7.643428 11.203098 10.060439 8.698397 2.505728 7.542967 5.016791 10.602406 0.000000 5.412195 5.380666 9.113559 5.657255 6.790467 4.683107 6.649607 7.389371 8.274467 5.969454 8.068974 3.443641 7.718292 8.062806 9.610924 9.424621 10.126974 3.921583 8.043339 2.174020 8.684299 3.440646 9.244150 1.095285 9.806208 2.179921 10.061281 7.633937 10.336039 10.051484 11.196721 5.016783 7.539324 2.505728 8.709422 4.347506 9.676432 0.000000 5.412179 9.113023 5.379933 6.790474 5.657299 6.649563 4.683107 8.273751 7.388598 8.069018 5.969594 7.718234 3.443642 9.609681 8.061386 10.125234 9.422773 8.043296 3.921585 8.684257 2.174021 9.244141 3.440647 9.806197 1.095285 10.061285 2.179921 10.334884 7.632498 11.194733 10.049308 7.539270 5.016784 8.709375 2.505730 9.676434 4.347506 10.613988 0.000000 6.180157 5.967703 10.108260 6.465820 7.691558 5.407470 7.527195 8.207636 9.188109 6.717128 9.020993 3.930286 8.611081 8.812178 10.550607 10.220534 11.016045 3.441041 9.253297 3.441043 9.257894 2.179847 10.412266 2.179846 10.416337 1.095610 10.949997 8.273287 11.321825 10.795949 12.103289 4.346942 9.005874 4.346944 9.014269 2.512244 11.023360 2.512238 11.030190 0.000000 6.180079 10.108271 5.967938 7.691570 6.465880 7.527138 5.407469 9.188235 8.207814 9.021040 6.717290 8.611002 3.930285 10.550753 8.812430 11.016255 10.220789 9.253233 3.441041 9.257827 3.441042 10.412235 2.179847 10.416303 2.179845 10.949978 1.095610 11.321933 8.273591 12.103504 10.796239 9.005803 4.346942 9.014199 4.346943 11.023340 2.512243 11.030168 2.512238 11.913303 0.000000 0.1901564 0.1727943 0.0968437 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= 283 283 283 283 283 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18145 NPrTT= 95004 LenC2= 15093 LenP2D= 47132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 283 283 283 283 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1146.72562088576 -1146.25817561786 0.467445267907 -1146.86571932980 -0.607543711942 -1146.99692654994 -0.131207220138 -1147.09170914053 -0.094782590591 -1147.11511934225 -0.023410201725 -1147.11751204741 -0.002392705158 -1147.11808262042 -0.000570573008 -1147.11812283684 -0.000040216424 -1147.11813093912 -0.000008102275 -1147.11813338907 -0.000002449949 -1147.11825560098 -0.000122211912 -1147.11827189217 -0.000016291187 -1147.11827109971 0.000000792453 -1147.11827201921 -0.000000919498 -1147.11827203100 -0.000000011787 -1147.11827203163 -0.000000000638 -1147.11827203172 -0.000000000088 -1147.11827203174 -0.000000000014 -1147.11827203169 0.000000000046 -1147.11827203 20 1.142805105238e+03 -7.052542717699e+03 2.572541739555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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. Integral accuracy reduced to 1.0D-05 until final iterations. 6.35551380e-05 -1.15974596e-01 2.87719211e-04 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000003128 0.004067933 0.000007583 -0.081929695 0.001486854 0.000007561 0.081925779 0.001585174 -0.000036000 0.007874722 0.006198018 0.000029082 -0.007881473 0.006190815 -0.000055519 -0.007833139 -0.010039451 0.000024973 0.007846479 -0.010029112 -0.000034165 -0.007189737 -0.007179992 0.000078611 0.007200509 -0.007172333 -0.000109862 0.067164906 -0.002450929 -0.000144052 -0.067161075 -0.002530614 0.000227479 0.002003139 0.007313001 0.000003594 -0.002012778 0.007309337 -0.000006944 -0.011391695 0.005867051 0.000015048 0.011383953 0.005879298 -0.000016272 -0.011851460 0.005807453 -0.000007160 0.011842236 0.005820892 0.000009180 0.001632731 0.000637907 -0.005383285 -0.001632424 0.000637686 0.005383413 0.001622247 0.000645884 0.005383475 -0.001621513 0.000643624 -0.005382818 -0.004126170 -0.002587571 -0.009348543 0.004128125 -0.002582204 0.009351080 -0.004130015 -0.002577298 0.009349388 0.004132595 -0.002575276 -0.009349338 -0.009523815 -0.005032787 -0.000000616 0.009530433 -0.005020694 0.000000024 0.000207998 -0.001894681 -0.000002366 -0.000204922 -0.001894939 0.000003098 -0.001668631 0.003195724 -0.000000476 0.001665043 0.003198039 0.000003438 0.001892973 0.001324818 -0.002845927 -0.001894922 0.001323130 0.002846758 0.001892532 0.001326048 0.002845388 -0.001894121 0.001323540 -0.002846051 -0.001924970 -0.001084334 -0.003605341 0.001925931 -0.001080959 0.003604790 -0.001927022 -0.001081529 0.003605067 0.001928269 -0.001079660 -0.003604675 -0.003763936 -0.001946173 0.000000103 0.003766037 -0.001941690 0.000000277 0.081929695 0.014257309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1147.13313424884 -1147.13317788668 -0.000043637832 -1147.13316461082 0.000013275853 -1147.13317913695 -0.000014526129 -1147.13317960953 -0.000000472576 -1147.13317964772 -0.000000038194 -1147.13317964922 -0.000000001494 -1147.13317964925 -0.000000000033 -1147.13317964922 0.000000000032 -1147.13317965 9 1.141452858116e+03 -7.004225355506e+03 2.549214807082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -18.849964 -18.757860 -18.757857 -10.000094 -10.000083 -9.988183 -9.988175 -9.936226 -9.935968 -9.934398 -9.934203 -9.933144 -9.933133 -9.928394 -9.928097 -9.922988 -9.922967 -9.917968 -9.917966 -9.917953 -9.917946 -9.916156 -9.916154 -9.914879 -9.914878 -9.914841 -9.914837 -1.035955 -0.951808 -0.950339 -0.803685 -0.793878 -0.787888 -0.771875 -0.736362 -0.711719 -0.701052 -0.697415 -0.684303 -0.684247 -0.663605 -0.624894 -0.611126 -0.578807 -0.577407 -0.556310 -0.555446 -0.542371 -0.539249 -0.502686 -0.497132 -0.493870 -0.476139 -0.455038 -0.434371 -0.433745 -0.426232 -0.420446 -0.418944 -0.414335 -0.408330 -0.398740 -0.394066 -0.393515 -0.387211 -0.382903 -0.382749 -0.377216 -0.369828 -0.358986 -0.354714 -0.342208 -0.333616 -0.332157 -0.330791 -0.328127 -0.319276 -0.317262 -0.313978 -0.312944 -0.311220 -0.265198 -0.247210 -0.244563 -0.239228 -0.236512 -0.234512 -0.234340 -0.226104 -0.213684 -0.206949 -0.129202 -0.097996 -0.060613 -0.049461 -0.048903 -0.046007 -0.044860 -0.037546 0.009528 0.054603 0.063443 0.079448 0.087919 0.089753 0.096146 0.107627 0.110144 0.122270 0.122572 0.126455 0.126913 0.127971 0.136109 0.136487 0.136569 0.139377 0.146784 0.150514 0.151135 0.166535 0.175221 0.175392 0.193082 0.200302 0.202884 0.204044 0.204258 0.209833 0.210665 0.212715 0.231411 0.235170 0.248097 0.250093 0.250458 0.259265 0.259440 0.261098 0.270424 0.272391 0.277609 0.281081 0.283558 0.288784 0.302818 0.303836 0.305218 0.313450 0.315241 0.315562 0.329575 0.329977 0.335089 0.344816 0.349083 0.350698 0.350997 0.354966 0.356292 0.361512 0.362244 0.363313 0.365557 0.371458 0.373696 0.377650 0.379496 0.381134 0.386357 0.390868 0.400392 0.403659 0.404129 0.408113 0.413539 0.417275 0.422939 0.424908 0.435607 0.438785 0.449355 0.450092 0.458794 0.467030 0.469000 0.480500 0.485027 0.488802 0.495155 0.496219 0.512721 0.516819 0.520404 0.524182 0.526876 0.530452 0.559960 0.575709 0.582581 0.586452 0.598987 0.600948 0.609867 0.610153 0.610575 0.612808 0.629087 0.647720 0.657609 0.660532 0.665234 0.686662 0.687588 0.708006 0.714063 0.735614 0.748713 0.767897 0.769000 0.788572 0.801118 0.803854 0.831609 0.841056 0.852711 0.859973 0.883715 0.893546 0.903517 0.913431 0.915561 0.916314 0.925472 0.936972 0.946852 0.954547 0.963497 0.973260 0.988340 1.006909 1.026924 1.041645 1.054347 1.063143 1.077417 1.089784 1.118795 1.123059 1.135859 1.138875 1.150960 1.156985 1.174814 1.191728 1.200227 1.217005 1.233026 1.244652 1.264896 1.297767 1.302424 1.305413 1.309807 1.384144 1.468892 1.480601 1.501688 1.701471 1.720114 1.758898 22.232749 22.390433 22.400945 22.456085 22.519320 22.521765 22.543091 22.544765 22.562153 22.578459 22.591324 22.624872 22.627488 22.655325 22.658763 22.668483 22.691081 22.692478 22.709566 22.713563 22.765494 22.769605 22.772900 22.793613 41.493260 41.546487 41.572987 29.115192 29.116706 29.117144 15.953463 15.954652 15.953023 15.953804 15.952527 15.952388 15.951046 15.949533 15.953003 15.954249 15.955106 15.955738 15.952507 15.954862 15.953857 15.954089 15.954706 15.955511 15.955866 15.956133 15.955705 15.955705 15.955914 15.956264 2.470830 2.591893 2.623856 1.575478 1.520187 1.531541 1.719878 1.677425 1.681948 1.687152 1.621776 1.611852 1.612731 1.774935 1.843577 1.622626 1.536790 1.580222 1.446352 1.455534 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0.91094 0.16328 0.21928 -0.03017 0.50976 0.19652 0.50976 0.19652 0.51503 0.24498 0.51503 0.24498 0.51484 0.24485 0.51485 0.24485 0.51484 0.24488 0.51484 0.24488 0.51557 0.25372 0.51557 0.25372 0.51557 0.25372 0.51557 0.25371 0.51558 0.25240 0.51558 0.25240 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 O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.215581 -0.186200 -0.186197 0.127527 0.127531 0.088664 0.088662 0.309384 0.309379 -0.253589 -0.253601 0.353681 0.353677 -0.390191 -0.390194 -0.232649 -0.232645 -0.369284 -0.369281 -0.369293 -0.369293 -0.223031 -0.223042 -0.223021 -0.223010 -0.231948 -0.231948 0.293715 0.293714 0.239998 0.239997 0.240307 0.240305 0.240280 0.240282 0.230713 0.230713 0.230716 0.230717 0.232019 0.232020 0.00000 4.43787093e-05 -1.29004938e-01 -3.35455339e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.3279 -0.0009 0.3279 -146.3675 -134.0449 -142.0818 -0.0086 -0.0277 -0.0149 -5.5361 6.7865 -1.2504 -0.0086 -0.0277 -0.0149 0.2061 174.0721 -0.1727 -0.2442 -119.1989 -0.1040 0.0221 -37.2056 -0.0871 -0.1386 -6832.6952 -6004.6853 -600.9638 -0.5094 -0.7166 0.0592 -0.3764 0.4333 0.1122 -1975.9130 -1177.1554 -1253.4730 -0.0500 1.0915 0.0614 0 -1147.1331796 9.42E-9 1.059E-4 -4.1159624,5.0455876,-0.9296253,-0.0063998,-0.0205661,-0.0111079 C01 [X(C24H14O3)] 0.0000444 -0.1290049 -0.0003355 @ -0.000000207 0.000130715 -0.000019072 0.000230242 0.000040526 0.000124077 -0.000230911 0.000040185 0.000074504 0.000098835 -0.000105763 0.000104582 -0.000098501 -0.000105579 0.000069437 -0.000069263 0.000061585 0.000024034 0.000069294 0.000061726 -0.000002296 0.000208493 0.000070698 0.000111251 -0.000208459 0.000070196 0.000070128 -0.000590177 -0.000038837 -0.000345657 0.000590508 -0.000037926 -0.000204608 -0.000177119 0.000010668 0.000009467 0.000177220 0.000011049 -0.000008017 -0.000084225 -0.000169126 0.000005409 0.000084349 -0.000169102 -0.000002850 0.000024677 0.000067960 -0.000005708 -0.000024771 0.000067891 -0.000002361 -0.000010492 -0.000029783 0.000044157 0.000010667 -0.000028979 -0.000046206 -0.000029077 -0.000000194 -0.000046661 0.000028971 -0.000000916 0.000044628 0.000022603 -0.000003299 -0.000032024 -0.000021803 -0.000003340 0.000032990 0.000023015 -0.000001369 0.000031877 -0.000023825 -0.000001331 -0.000030927 -0.000003815 -0.000011325 -0.000000052 0.000003782 -0.000011419 0.000001038 0.000000359 0.000018636 -0.000002013 -0.000000391 0.000018650 -0.000001260 -0.000027318 0.000013956 0.000000120 0.000027262 0.000013997 0.000001282 0.000018430 0.000015739 -0.000039437 -0.000019059 0.000015259 0.000039890 0.000018388 0.000016507 0.000038285 -0.000017791 0.000016924 -0.000037841 -0.000009480 -0.000006741 -0.000028552 0.000009426 -0.000006956 0.000028497 -0.000009486 -0.000007347 0.000028392 0.000009602 -0.000007013 -0.000028442 -0.000037891 -0.000008315 -0.000000105 0.000037938 -0.000008210 0.000000044 336.25499999999977 AuxInfo=1/0/N:26,27,22,24,23,25,16,17,18,20,19,21,14,15,12,13,8,9,4,5,10,11,6,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:41OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;;s8;s2s4s8;s3s5s9;s6;s7;s8;s9;s14;s15s16;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000220560 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C24H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.25499999999977 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,16,17,18,20,19,21,14,15,12,13,8,9,4,5,10,11,6,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:41OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;;s8;s2s4s8;s3s5s9;s6;s7;s8;s9;s14;s15s16;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19707.inp" -scrdir="/scratch/" chk=000220560-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 000220560 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 (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| 0.000590 0.000106 0.012333 0.003913 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.440233e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2166.4244868755 298 704 298 91 91 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 41 41 41 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 0 336.25499999999977 AuxInfo=1/0/N:26,27,22,24,23,25,16,17,18,20,19,21,14,15,12,13,8,9,4,5,10,11,6,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:41OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;;s8;s2s4s8;s3s5s9;s6;s7;s8;s9;s14;s15s16;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.411118 0.000000 4.411140 5.587211 0.000000 2.276905 2.417483 3.739329 0.000000 2.276911 3.739328 2.417488 1.456601 0.000000 1.419849 3.060352 4.714273 1.391191 2.299494 0.000000 1.419855 4.714264 3.060372 2.299491 1.391193 2.301419 0.000000 4.724366 2.427924 3.727440 2.512565 2.897993 3.862603 4.267858 0.000000 4.724369 3.727436 2.427927 2.897987 2.512568 4.267852 3.862612 1.431657 0.000000 3.723338 1.271964 4.315372 1.472870 2.569530 2.593078 3.705184 1.505513 2.573670 0.000000 3.723349 4.315371 1.271964 2.569528 1.472872 3.705186 2.593089 2.573675 1.505517 3.043476 0.000000 2.468634 3.275361 6.185408 2.649679 3.768057 1.477183 3.677278 4.841323 5.522043 3.377167 5.138299 0.000000 2.468619 6.185403 3.275429 3.768058 2.649696 3.677267 1.477184 5.522073 4.841367 5.138307 3.377212 4.927508 0.000000 6.070260 2.847109 4.887980 3.808302 4.314943 5.078569 5.682822 1.416977 2.460260 2.507780 3.858514 5.843824 6.933482 0.000000 6.070269 4.887971 2.847119 4.314938 3.808309 5.682817 5.078586 2.460254 1.416978 3.858505 2.507788 6.933450 5.843886 2.825425 0.000000 7.158984 4.255544 5.102228 4.966536 5.170308 6.307491 6.561108 2.453974 2.837637 3.813222 4.342413 7.186257 7.657057 1.408567 2.447585 0.000000 7.158985 5.102212 4.255555 5.170298 4.966541 6.561095 6.307504 2.837626 2.453976 4.342399 3.813230 7.657008 7.186314 2.447578 1.408568 1.418049 0.000000 3.334870 3.805863 7.006091 3.543886 4.645353 2.511050 4.534089 5.536889 6.286737 4.094394 5.967486 1.418370 5.703384 6.426743 7.668138 7.777671 8.323091 0.000000 3.334797 7.006488 3.806708 4.645360 3.543920 4.534065 2.511051 6.287396 5.537655 5.967498 4.094462 5.703364 1.418370 7.669157 6.427994 8.324483 7.779170 6.660261 0.000000 3.337869 3.800220 7.006266 3.541765 4.645072 2.511058 4.536081 5.533180 6.284410 4.089636 5.966446 1.418363 5.706574 6.422362 7.665977 7.773815 8.320185 2.450250 6.196829 0.000000 3.337880 7.005867 3.799591 4.645073 3.541788 4.536059 2.511058 6.283854 5.532564 5.966469 4.089717 5.706557 1.418364 7.665072 6.421317 8.318959 7.772512 6.196833 2.450252 6.667055 0.000000 4.594152 4.678017 8.396358 4.848851 6.015404 3.805427 5.874219 6.700362 7.573095 5.228127 7.335804 2.453097 6.992423 7.442493 8.942873 8.827528 9.500726 1.411468 7.866248 2.826316 7.479635 0.000000 4.594064 8.396697 4.678796 6.015416 4.848902 5.874177 3.805427 7.573689 6.701062 7.335833 5.228245 6.992371 2.453097 8.943799 7.443664 9.502019 8.828939 7.866216 1.411469 7.479597 2.826316 9.038959 0.000000 4.596318 4.673436 8.396501 4.847300 6.015184 3.805427 5.875748 6.697303 7.571166 5.224407 7.334957 2.453086 6.995014 7.438719 8.941023 8.824140 9.498186 2.826304 7.478451 1.411467 7.873101 2.447011 8.705027 0.000000 4.596291 8.396175 4.673018 6.015190 4.847343 5.875707 3.805426 7.570753 6.696863 7.334994 5.224535 6.994964 2.453086 8.940303 7.437909 9.497189 8.823085 7.478419 2.826307 7.873066 1.411466 8.705029 2.447012 9.045872 0.000000 5.112191 5.058151 9.014199 5.385978 6.597142 4.311863 6.443864 7.213147 8.142142 5.712027 7.934253 2.834680 7.558614 7.902095 9.518173 9.308890 10.039164 2.448495 8.228229 2.448501 8.232577 1.413832 9.417995 1.413833 9.421779 0.000000 5.112122 9.014207 5.058361 6.597152 5.386032 6.443814 4.311862 8.142249 7.213299 7.934292 5.712170 7.558549 2.834679 9.518295 7.902308 10.039339 9.309102 8.228182 2.448495 8.232526 2.448499 9.417981 1.413832 9.421763 1.413832 9.963809 0.000000 6.385836 2.475981 5.843432 4.119642 4.926979 5.220614 6.228531 2.157894 3.440214 2.663877 4.728293 5.718223 7.576671 1.094789 3.919908 2.190240 3.450718 6.200496 8.337437 6.195230 8.334269 7.053325 9.664047 7.048707 9.661317 7.443110 10.264638 0.000000 6.385857 5.843426 2.475996 4.926979 4.119654 6.228536 5.220641 3.440210 2.157895 4.728288 2.663888 7.576653 5.718301 3.919908 1.094789 3.450723 2.190241 8.336533 6.201789 8.335100 6.194188 9.663226 7.054568 9.661991 7.047900 10.264550 7.443368 5.014155 0.000000 8.169568 4.905655 6.172967 5.938617 6.239192 7.241367 7.630252 3.445232 3.932840 4.681721 5.437506 8.008840 8.747836 2.174412 3.439186 1.095206 2.182396 8.539672 9.408319 8.535466 9.402700 9.498139 10.588184 9.494367 10.583200 9.943184 11.131442 2.529985 4.358984 0.000000 8.169570 6.172951 4.905663 6.239181 5.938621 7.630239 7.241380 3.932830 3.445231 5.437491 4.681726 8.747787 8.008902 3.439181 2.174409 2.182395 1.095206 9.406788 8.541375 9.404065 8.533978 10.586750 9.499770 10.584336 9.493133 11.131265 9.943422 4.358981 2.529979 2.512870 0.000000 3.397455 3.982734 6.710667 3.546591 4.492514 2.723383 4.408296 5.419269 6.069843 4.112926 5.727525 2.178737 5.520546 6.328831 7.403074 7.611099 8.082845 1.095239 6.647121 3.441751 5.794528 2.178599 7.798365 3.921516 7.086659 3.441809 7.992157 6.186811 8.028393 8.390741 9.139148 0.000000 3.397368 6.711403 3.984049 4.492523 3.546617 4.408283 2.723385 6.070993 5.420568 5.727526 4.112961 5.520540 2.178738 7.404877 6.330966 8.085290 7.613702 6.647133 1.095238 5.794538 3.441753 7.798407 2.178599 7.086703 3.921517 7.992213 3.441809 8.030012 6.188970 9.141847 8.393690 6.792928 0.000000 3.402688 3.973128 6.710986 3.542814 4.491993 2.723392 4.411937 5.412516 6.065546 4.104491 5.725592 2.178725 5.526405 6.320902 7.399080 7.604075 8.077507 3.441746 5.798171 1.095235 6.656049 3.921523 7.091842 2.178601 7.807956 3.441814 8.000112 6.177408 8.025734 8.383109 9.134147 4.344899 5.228192 0.000000 3.402741 6.710243 3.971948 4.491986 3.542821 4.411921 2.723389 6.064464 5.411314 5.725611 4.104550 5.526398 2.178725 7.397351 6.318905 8.075174 7.601602 5.798184 3.441748 6.656056 1.095236 7.091887 3.921524 7.807995 2.178602 8.000167 3.441814 8.024159 6.175420 9.131561 8.380301 5.228191 4.344900 6.802928 0.000000 5.408924 5.387732 9.113322 5.659613 6.790811 4.683107 6.647205 7.394294 8.277600 5.975234 8.070339 3.443655 7.714119 8.068989 9.613979 9.430254 10.131203 2.174027 8.675685 3.921594 8.042676 1.095286 9.797015 3.440647 9.241885 2.179922 10.054987 7.641508 10.338088 10.057810 11.200771 2.505727 8.698446 5.016790 7.543022 0.000000 5.408819 9.113875 5.388843 6.790826 5.659669 6.647160 4.683107 8.278520 7.395354 8.070370 5.975358 7.714059 3.443654 9.615456 8.070812 10.133277 9.432504 8.675644 2.174027 8.042627 3.921594 9.797004 1.095285 9.241871 3.440647 10.054990 2.179921 10.339413 7.643429 11.203098 10.060439 8.698397 2.505728 7.542967 5.016791 10.602407 0.000000 5.412195 5.380667 9.113559 5.657255 6.790467 4.683108 6.649608 7.389371 8.274468 5.969454 8.068974 3.443642 7.718293 8.062807 9.610925 9.424621 10.126974 3.921583 8.043339 2.174021 8.684300 3.440645 9.244151 1.095285 9.806208 2.179920 10.061282 7.633937 10.336039 10.051485 11.196721 5.016782 7.539325 2.505728 8.709422 4.347506 9.676433 0.000000 5.412180 9.113023 5.379934 6.790473 5.657299 6.649563 4.683107 8.273751 7.388598 8.069018 5.969594 7.718234 3.443642 9.609682 8.061386 10.125234 9.422773 8.043296 3.921585 8.684256 2.174020 9.244140 3.440647 9.806197 1.095286 10.061286 2.179921 10.334884 7.632498 11.194734 10.049308 7.539270 5.016785 8.709376 2.505730 9.676434 4.347507 10.613989 0.000000 6.180157 5.967704 10.108260 6.465821 7.691558 5.407470 7.527195 8.207637 9.188110 6.717129 9.020994 3.930287 8.611082 8.812179 10.550607 10.220534 11.016046 3.441041 9.253297 3.441044 9.257895 2.179847 10.412267 2.179846 10.416337 1.095610 10.949998 8.273287 11.321825 10.795949 12.103290 4.346942 9.005875 4.346943 9.014270 2.512244 11.023361 2.512238 11.030190 0.000000 6.180080 10.108271 5.967938 7.691570 6.465881 7.527138 5.407469 9.188236 8.207815 9.021040 6.717289 8.611002 3.930286 10.550754 8.812431 11.016256 10.220789 9.253234 3.441042 9.257827 3.441042 10.412234 2.179847 10.416303 2.179845 10.949979 1.095610 11.321933 8.273591 12.103505 10.796239 9.005803 4.346942 9.014199 4.346944 11.023340 2.512243 11.030169 2.512238 11.913304 0.000000 C24H14O3 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 0 336.25499999999977 AuxInfo=1/0/N:26,27,22,24,23,25,16,17,18,20,19,21,14,15,12,13,8,9,4,5,10,11,6,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:41OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;;s8;s2s4s8;s3s5s9;s6;s7;s8;s9;s14;s15s16;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1901563 0.1727943 0.0968437 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= 18145 NPrTT= 95004 LenC2= 15093 LenP2D= 47132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 283 283 283 283 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1146.74529735277 -1146.14144754353 0.603849809236 -1146.84946636564 -0.708018822103 -1147.10626504443 -0.256798678796 -1147.11041338319 -0.004148338755 -1147.13171346920 -0.021300086011 -1147.13268956532 -0.000976096117 -1147.13294648366 -0.000256918339 -1147.13298790835 -0.000041424697 -1147.13299283528 -0.000004926927 -1147.13316635525 -0.000173519967 -1147.13317708803 -0.000010732785 -1147.13316517364 0.000011914392 -1147.13317901199 -0.000013838351 -1147.13317964354 -0.000000631547 -1147.13317965116 -0.000000007619 -1147.13317965142 -0.000000000264 -1147.13317965148 -0.000000000059 -1147.13317965147 0.000000000011 -1147.13317965 19 1.141452859863e+03 -7.004225293054e+03 2.549214766665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 939524096 MDV= 939340731 LenX= 939340731 LenY= 939251486 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. 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= 710000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 8.25D+02 1.54D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 4.60D+02 6.14D+00. 123 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 9.71D-01 1.25D-01. 123 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 9.66D-04 2.86D-03. 110 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 3.50D-07 5.65D-05. 25 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 3.97D-11 1.11D-06. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 8.67D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 630 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.807 -0.001 312.755 -0.091 0.050 179.236 685.396 -0.014 553.670 -0.310 0.137 370.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6601.500S Tue Dec 5 18:24:27 2017 -18.84996 -18.75786 -18.75786 -10.00009 -10.00008 -9.98818 -9.98818 -9.93623 -9.93597 -9.93440 -9.93420 -9.93314 -9.93313 -9.92839 -9.92810 -9.92299 -9.92297 -9.91797 -9.91797 -9.91795 -9.91795 -9.91616 -9.91615 -9.91488 -9.91488 -9.91484 -9.91484 -1.03595 -0.95181 -0.95034 -0.80369 -0.79388 -0.78789 -0.77188 -0.73636 -0.71172 -0.70105 -0.69742 -0.68430 -0.68425 -0.66361 -0.62489 -0.61113 -0.57881 -0.57741 -0.55631 -0.55545 -0.54237 -0.53925 -0.50269 -0.49713 -0.49387 -0.47614 -0.45504 -0.43437 -0.43375 -0.42623 -0.42045 -0.41894 -0.41434 -0.40833 -0.39874 -0.39407 -0.39351 -0.38721 -0.38290 -0.38275 -0.37722 -0.36983 -0.35899 -0.35471 -0.34221 -0.33362 -0.33216 -0.33079 -0.32813 -0.31928 -0.31726 -0.31398 -0.31294 -0.31122 -0.26520 -0.24721 -0.24456 -0.23923 -0.23651 -0.23451 -0.23434 -0.22610 -0.21368 -0.20695 -0.12920 -0.09800 -0.06061 -0.04946 -0.04890 -0.04601 -0.04486 -0.03755 0.00953 0.05460 0.06344 0.07945 0.08792 0.08975 0.09615 0.10763 0.11014 0.12227 0.12257 0.12646 0.12691 0.12797 0.13611 0.13649 0.13657 0.13938 0.14678 0.15051 0.15113 0.16654 0.17522 0.17539 0.19308 0.20030 0.20288 0.20404 0.20426 0.20983 0.21066 0.21271 0.23141 0.23517 0.24810 0.25009 0.25046 0.25927 0.25944 0.26110 0.27042 0.27239 0.27761 0.28108 0.28356 0.28878 0.30282 0.30384 0.30522 0.31345 0.31524 0.31556 0.32958 0.32998 0.33509 0.34482 0.34908 0.35070 0.35100 0.35497 0.35629 0.36151 0.36224 0.36331 0.36556 0.37146 0.37370 0.37765 0.37950 0.38113 0.38636 0.39087 0.40039 0.40366 0.40413 0.40811 0.41354 0.41728 0.42294 0.42491 0.43561 0.43879 0.44935 0.45009 0.45879 0.46703 0.46900 0.48050 0.48503 0.48880 0.49516 0.49622 0.51272 0.51682 0.52040 0.52418 0.52688 0.53045 0.55996 0.57571 0.58258 0.58645 0.59899 0.60095 0.60987 0.61015 0.61057 0.61281 0.62909 0.64772 0.65761 0.66053 0.66523 0.68666 0.68759 0.70801 0.71406 0.73561 0.74871 0.76790 0.76900 0.78857 0.80112 0.80385 0.83161 0.84106 0.85271 0.85997 0.88371 0.89355 0.90352 0.91343 0.91556 0.91631 0.92547 0.93697 0.94685 0.95455 0.96350 0.97326 0.98834 1.00691 1.02692 1.04164 1.05435 1.06314 1.07742 1.08978 1.11879 1.12306 1.13586 1.13888 1.15096 1.15698 1.17481 1.19173 1.20023 1.21701 1.23303 1.24465 1.26490 1.29777 1.30242 1.30541 1.30981 1.38414 1.46889 1.48060 1.50169 1.70147 1.72011 1.75890 22.23275 22.39043 22.40095 22.45608 22.51932 22.52177 22.54309 22.54477 22.56215 22.57846 22.59132 22.62487 22.62749 22.65532 22.65876 22.66848 22.69108 22.69248 22.70957 22.71356 22.76549 22.76960 22.77290 22.79361 41.49326 41.54649 41.57299 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 O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.215581 -0.186200 -0.186197 0.127524 0.127535 0.088664 0.088662 0.309381 0.309380 -0.253588 -0.253600 0.353680 0.353677 -0.390192 -0.390194 -0.232649 -0.232645 -0.369283 -0.369281 -0.369293 -0.369294 -0.223030 -0.223042 -0.223020 -0.223009 -0.231948 -0.231949 0.293715 0.293714 0.239998 0.239997 0.240306 0.240305 0.240279 0.240282 0.230713 0.230713 0.230716 0.230717 0.232019 0.232020 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 23 24 25 26 27 O O O C C C C C C C C C C C C C C C C C C C C C C C C -0.215581 -0.186200 -0.186197 0.127524 0.127535 0.088664 0.088662 0.309381 0.309380 -0.253588 -0.253600 0.353680 0.353677 -0.096477 -0.096480 0.007349 0.007351 -0.128977 -0.128976 -0.129013 -0.129012 0.007683 0.007671 0.007696 0.007708 0.000071 0.000071 0.00000 1.31101749e-05 -1.29006847e-01 3.39639525e-04 3.39806612e+02 -5.65455190e-04 3.12754509e+02 -9.13303722e-02 5.01140232e-02 1.79235636e+02 -55.5527 -48.5598 -3.7696 -0.0005 0.0006 0.0006 3.7800 6.2066 35.8588 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -55.5479 -48.5233 35.8316 40.5224 44.1684 55.1831 61.9442 121.5542 141.3599 160.1492 176.9086 223.0454 228.0369 246.3485 247.9207 289.0354 317.4779 356.7267 381.9435 396.8670 397.2933 402.9921 416.9268 426.2824 476.0953 477.2624 477.3218 522.6559 551.3224 609.1509 609.6274 648.2210 648.5200 648.9554 664.8449 689.6990 698.0796 699.2739 710.3717 726.1835 738.2231 760.7736 766.9158 788.9478 812.0019 851.1207 852.0818 854.7642 870.2799 875.4943 926.2173 928.3770 936.0551 977.7102 978.0365 983.6265 988.2691 989.3374 998.0403 998.6942 1000.6748 1005.5435 1016.1088 1027.1786 1030.5556 1037.3605 1075.3229 1076.4335 1080.6082 1081.1823 1107.7788 1171.0290 1174.6553 1174.6799 1189.3973 1190.0532 1203.3858 1228.1433 1267.1755 1270.3797 1313.3906 1314.1123 1333.4777 1372.2629 1372.4802 1388.2544 1396.3929 1430.2047 1430.7396 1435.0553 1464.1512 1472.9940 1478.3971 1548.9544 1553.4653 1581.5763 1585.3787 1585.9010 1587.6178 1588.9622 1612.4157 1627.4410 1630.5052 3128.9683 3128.9848 3135.6330 3136.8143 3136.8694 3147.1577 3147.2348 3149.1982 3157.3155 3157.4217 3158.8167 3169.7325 3169.7496 3169.9368 3.9714 3.7214 6.0885 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