Gaussian 09 GINC-KIMIK2026 CBGUSER 000241260 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.23479999999984 0 1 AuxInfo=1/0/N:9,22,23,20,21,18,19,16,17,14,15,12,13,2,10,11,7,8,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:39OCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s3;s4;s2;s7;s8;s5;s6;s10s12;s11s13;s7;s8;s10;s11;s16;s17;s18s20;s19s21;s2;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29777.inp" -scrdir="/scratch/" chk=000241260.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 000241260 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 16 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 6 3 4 9 24 5 7 6 8 12 13 10 16 11 17 25 26 27 14 18 15 19 14 28 15 29 30 31 20 32 21 33 22 34 23 35 22 36 23 37 38 39 1.3958 1.3958 1.5128 1.5128 1.5379 1.1223 1.3794 1.4362 1.3794 1.4362 1.4269 1.4269 1.4225 1.4319 1.4225 1.4319 1.0975 1.0952 1.0952 1.4342 1.43 1.4342 1.43 1.3682 1.0884 1.3682 1.0884 1.0904 1.0904 1.3728 1.0896 1.3728 1.0896 1.3727 1.0895 1.3727 1.0895 1.4239 1.0894 1.4239 1.0894 1.0882 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 9 2 2 5 2 2 6 1 1 3 1 1 4 3 3 10 4 4 11 2 2 2 25 25 26 7 7 14 8 8 15 5 5 14 6 6 15 10 10 12 11 11 13 7 7 20 8 8 21 10 10 22 11 11 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 6 4 9 24 9 24 24 5 7 7 6 8 8 3 12 12 4 13 13 10 16 16 11 17 17 25 26 27 26 27 27 14 18 18 15 19 19 14 28 28 15 29 29 12 30 30 13 31 31 20 32 32 21 33 33 22 34 34 23 35 35 22 36 36 23 37 37 20 38 38 21 39 39 116.4066 111.1174 109.4766 108.7078 109.4767 108.7079 109.3256 120.2301 121.9024 117.838 120.2302 121.9023 117.838 123.7272 112.3883 123.8841 123.7271 112.3883 123.8841 119.242 122.3373 118.4203 119.242 122.3374 118.4202 111.0656 111.527 111.527 107.114 107.114 108.2756 120.06 119.4867 120.4532 120.06 119.4868 120.4532 118.1679 118.8218 123.0103 118.1679 118.8218 123.0103 120.7687 118.6185 120.6119 120.7687 118.6185 120.6119 120.8678 118.8097 120.3216 120.8678 118.8097 120.3216 120.6783 118.5906 120.7311 120.6782 118.5906 120.7312 120.5423 120.7434 118.7142 120.5423 120.7435 118.7142 120.0015 121.0511 118.9473 120.0016 121.051 118.9473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 6 6 5 5 4 4 9 9 24 24 3 3 9 9 24 24 3 3 3 4 4 4 24 24 24 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 1 1 3 3 1 1 4 4 3 3 16 16 3 3 10 10 4 4 17 17 4 4 11 11 7 7 18 18 7 7 14 14 8 8 19 19 8 8 15 15 5 5 28 28 6 6 29 29 7 7 32 32 8 8 33 33 10 10 34 34 11 11 35 35 16 16 36 36 17 17 37 37 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 6 6 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 3 12 4 13 5 7 5 7 5 7 6 8 6 8 6 8 25 26 27 25 26 27 25 26 27 1 12 1 12 10 16 10 16 1 13 1 13 11 17 11 17 14 28 14 28 15 29 15 29 14 18 14 18 20 32 20 32 15 19 15 19 21 33 21 33 12 30 12 30 22 34 22 34 13 31 13 31 23 35 23 35 10 30 10 30 11 31 11 31 22 36 22 36 23 37 23 37 20 38 20 38 21 39 21 39 18 38 18 38 19 39 19 39 12.7233 -167.0515 -12.7234 167.0514 -19.8335 162.1852 101.2114 -76.7698 -139.4241 42.5947 19.8334 -162.1853 -101.2115 76.7698 139.4239 -42.5947 -61.0167 58.385 179.5815 61.017 -179.5813 -58.3848 -179.9998 -60.5981 60.5984 4.4035 -175.8473 -177.5346 2.2146 176.0213 -4.2194 -2.0062 177.7531 -4.4032 175.8475 177.5348 -2.2145 -176.0215 4.2193 2.0061 -177.7531 178.9389 -1.0964 -0.8354 179.1292 -178.9391 1.0961 0.8353 -179.1294 0.5414 -179.5828 -179.2274 0.6484 179.7488 -0.5987 -0.49 179.1625 -0.5414 179.5827 179.2273 -0.6486 -179.7487 0.5986 0.4902 -179.1625 0.8732 -179.4752 -179.0013 0.6502 -0.3373 179.7486 179.5379 -0.3762 -0.8732 179.4755 179.0015 -0.6499 0.3375 -179.7485 -179.5379 0.3761 -0.7572 179.5982 179.2797 -0.3649 0.7572 -179.5984 -179.2796 0.3648 0.0074 179.9197 -179.6398 0.2725 -0.0076 -179.9198 179.6399 -0.2723 -0.152 179.984 179.7602 -0.1037 0.1519 -179.9841 -179.7603 0.1037 0.321 -179.8122 -179.5931 0.2737 -0.3209 179.8123 179.5931 -0.2738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12769 LenP2D= 41305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.89D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00630 0.01313 0.01394 0.01620 0.01675 0.01695 0.01696 0.01700 0.01709 0.01753 0.01839 0.01885 0.01924 0.01941 0.01943 0.01963 0.01993 0.02010 0.02044 0.02065 0.02088 0.02088 0.02097 0.02104 0.02165 0.02168 0.02202 0.02211 0.02259 0.02270 0.02340 0.05155 0.05156 0.05451 0.05586 0.06342 0.14408 0.15448 0.15810 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16041 0.16278 0.19099 0.21965 0.22000 0.22410 0.22535 0.22601 0.22711 0.24309 0.24343 0.24519 0.24573 0.24693 0.24970 0.24981 0.25558 0.28865 0.30538 0.30566 0.31733 0.34008 0.34219 0.34435 0.34759 0.34769 0.34824 0.34853 0.34854 0.34868 0.34882 0.34888 0.34994 0.35019 0.35023 0.35041 0.35892 0.36771 0.37972 0.38529 0.38852 0.38866 0.39029 0.39584 0.39923 0.40689 0.41188 0.41453 0.41837 0.42493 0.43077 0.45302 0.46604 0.47831 0.48478 0.48629 0.49848 0.49992 0.50094 0.50969 RFO step: Lambda=-4.04635083D-07. 1 2 3 0.00132651 0.00000320 0.00000000 0.00000116 0.00000074 0.00000074 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 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 D113 2.67367 2.67367 2.88785 2.88785 2.95780 2.09225 2.64373 2.72914 2.64373 2.72914 2.69501 2.69501 2.74401 2.71499 2.74401 2.71499 2.08682 2.08695 2.08695 2.71216 2.70663 2.71216 2.70663 2.62674 2.06685 2.62674 2.06685 2.07079 2.07079 2.64131 2.06850 2.64131 2.06850 2.63904 2.07242 2.63904 2.07242 2.70061 2.07061 2.70061 2.07061 2.06974 2.06974 2.05242 1.94235 1.92305 1.89453 1.92305 1.89453 1.88496 2.09330 2.13013 2.05817 2.09330 2.13013 2.05817 2.13759 1.99650 2.14909 2.13759 1.99650 2.14909 2.08858 2.13822 2.05638 2.08858 2.13822 2.05638 1.92140 1.93586 1.93586 1.88558 1.88558 1.89807 2.08330 2.08794 2.11195 2.08330 2.08794 2.11195 2.08156 2.06758 2.13402 2.08156 2.06758 2.13402 2.10530 2.07860 2.09926 2.10530 2.07860 2.09926 2.11669 2.09013 2.07636 2.11669 2.09013 2.07636 2.11270 2.06985 2.10063 2.11270 2.06985 2.10063 2.10496 2.09125 2.08698 2.10496 2.09125 2.08698 2.08768 2.10276 2.09274 2.08768 2.10276 2.09274 0.25868 -2.87815 -0.25868 2.87815 -0.40875 2.79448 1.72979 -1.35017 -2.49261 0.71061 0.40875 -2.79448 -1.72979 1.35017 2.49261 -0.71061 -1.07493 1.01106 3.12227 1.07493 -3.12227 -1.01106 3.14159 -1.05561 1.05561 0.09337 -3.05340 -3.10734 0.02907 3.06090 -0.07693 -0.02024 3.12510 -0.09337 3.05340 3.10734 -0.02907 -3.06091 0.07693 0.02024 -3.12510 3.12193 -0.01200 -0.01487 3.13439 -3.12193 0.01200 0.01487 -3.13439 -0.00164 3.14054 3.13637 -0.00463 -3.13684 -0.00168 0.00844 -3.13958 0.00164 -3.14054 -3.13637 0.00463 3.13684 0.00168 -0.00844 3.13958 0.01638 -3.13338 -3.12580 0.00762 -0.00002 -3.13946 -3.14102 0.00273 -0.01638 3.13338 3.12580 -0.00762 0.00002 3.13946 3.14102 -0.00273 -0.00867 3.14119 3.12495 -0.00838 0.00867 -3.14119 -3.12495 0.00838 -0.00754 3.13473 3.14043 -0.00048 0.00754 -3.13473 -3.14043 0.00048 0.00115 -3.14009 3.14055 -0.00069 -0.00115 3.14009 -3.14055 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-0.00040 -0.00114 -0.00079 0.00085 0.00049 0.00075 0.00040 0.00114 0.00079 -0.00005 0.00001 -0.00010 0.00005 0.00010 -0.00001 0.00000 0.00005 -0.00005 -0.00119 -0.00038 -0.00154 -0.00073 0.00014 0.00105 0.00051 0.00142 0.00119 0.00038 0.00154 0.00073 -0.00014 -0.00105 -0.00051 -0.00142 0.00111 0.00083 0.00036 0.00008 -0.00111 -0.00083 -0.00036 -0.00008 0.00006 0.00021 -0.00080 -0.00066 -0.00025 -0.00033 0.00064 0.00056 -0.00006 -0.00021 0.00080 0.00066 0.00025 0.00033 -0.00064 -0.00056 -0.00045 -0.00009 -0.00060 -0.00024 0.00030 0.00013 0.00045 0.00027 0.00045 0.00009 0.00060 0.00024 -0.00030 -0.00013 -0.00045 -0.00027 0.00026 -0.00011 0.00055 0.00018 -0.00026 0.00011 -0.00055 -0.00018 -0.00025 -0.00010 -0.00017 -0.00002 0.00025 0.00010 0.00017 0.00002 0.00010 -0.00016 0.00028 0.00002 -0.00010 0.00016 -0.00028 -0.00002 -0.00013 0.00013 -0.00028 -0.00002 0.00013 -0.00013 0.00028 0.00002 0.00002 0.00002 -0.00022 -0.00022 0.00000 -0.00002 -0.00016 0.00001 -0.00016 0.00001 0.00026 0.00026 -0.00013 0.00007 -0.00013 0.00007 -0.00001 0.00005 0.00005 0.00010 0.00012 0.00010 0.00012 0.00003 -0.00007 0.00003 -0.00007 0.00002 0.00002 -0.00006 0.00005 -0.00006 0.00005 -0.00003 -0.00001 -0.00003 -0.00001 0.00016 -0.00003 0.00016 -0.00003 -0.00001 -0.00001 -0.00019 0.00036 0.00006 0.00011 0.00006 0.00011 -0.00074 -0.00051 0.00027 0.00024 -0.00051 0.00027 0.00024 -0.00031 0.00032 0.00000 -0.00031 0.00032 0.00000 -0.00018 0.00003 0.00015 -0.00018 0.00003 0.00015 0.00023 -0.00001 -0.00001 -0.00007 -0.00007 -0.00008 0.00005 -0.00013 0.00008 0.00005 -0.00013 0.00008 -0.00025 0.00036 -0.00011 -0.00025 0.00036 -0.00011 0.00017 -0.00013 -0.00003 0.00017 -0.00013 -0.00003 0.00001 -0.00024 0.00023 0.00001 -0.00024 0.00023 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00004 -0.00013 0.00007 0.00006 -0.00013 0.00007 0.00006 0.00008 -0.00009 0.00001 0.00008 -0.00009 0.00001 0.00435 0.00357 -0.00435 -0.00357 -0.00122 -0.00123 -0.00085 -0.00086 -0.00164 -0.00166 0.00122 0.00123 0.00085 0.00086 0.00164 0.00166 -0.00027 -0.00022 -0.00033 0.00027 0.00033 0.00022 0.00000 0.00006 -0.00006 -0.00163 -0.00079 -0.00162 -0.00077 0.00055 0.00159 0.00057 0.00160 0.00163 0.00079 0.00162 0.00077 -0.00055 -0.00159 -0.00057 -0.00160 0.00109 0.00084 0.00031 0.00006 -0.00109 -0.00084 -0.00031 -0.00006 0.00007 0.00027 -0.00091 -0.00072 -0.00042 -0.00031 0.00060 0.00071 -0.00007 -0.00027 0.00091 0.00072 0.00042 0.00031 -0.00060 -0.00071 -0.00056 -0.00016 -0.00075 -0.00035 0.00037 0.00013 0.00057 0.00032 0.00056 0.00016 0.00075 0.00035 -0.00037 -0.00013 -0.00057 -0.00032 0.00038 -0.00003 0.00064 0.00024 -0.00038 0.00003 -0.00064 -0.00024 -0.00011 0.00006 -0.00022 -0.00005 0.00011 -0.00006 0.00022 0.00005 0.00013 -0.00014 0.00038 0.00011 -0.00013 0.00014 -0.00038 -0.00011 -0.00026 0.00000 -0.00043 -0.00016 0.00026 0.00000 0.00043 0.00016 2.67369 2.67369 2.88763 2.88763 2.95780 2.09224 2.64357 2.72915 2.64357 2.72915 2.69528 2.69528 2.74389 2.71506 2.74389 2.71506 2.08681 2.08699 2.08699 2.71225 2.70675 2.71225 2.70675 2.62676 2.06678 2.62676 2.06678 2.07082 2.07082 2.64124 2.06855 2.64124 2.06855 2.63901 2.07240 2.63901 2.07240 2.70077 2.07058 2.70077 2.07058 2.06973 2.06973 2.05224 1.94271 1.92311 1.89464 1.92311 1.89464 1.88422 2.09279 2.13040 2.05842 2.09279 2.13040 2.05842 2.13728 1.99681 2.14909 2.13728 1.99681 2.14909 2.08840 2.13825 2.05652 2.08840 2.13825 2.05652 1.92163 1.93585 1.93585 1.88551 1.88551 1.89799 2.08335 2.08781 2.11202 2.08335 2.08781 2.11202 2.08130 2.06795 2.13391 2.08130 2.06795 2.13391 2.10546 2.07846 2.09923 2.10546 2.07846 2.09923 2.11669 2.08989 2.07659 2.11669 2.08989 2.07659 2.11271 2.06987 2.10059 2.11271 2.06987 2.10059 2.10483 2.09132 2.08704 2.10483 2.09132 2.08704 2.08777 2.10267 2.09275 2.08777 2.10267 2.09275 0.26303 -2.87458 -0.26303 2.87458 -0.40996 2.79325 1.72894 -1.35103 -2.49426 0.70896 0.40996 -2.79325 -1.72894 1.35103 2.49426 -0.70896 -1.07520 1.01084 3.12195 1.07520 -3.12195 -1.01084 3.14159 -1.05555 1.05555 0.09174 -3.05419 -3.10896 0.02830 3.06146 -0.07535 -0.01968 3.12671 -0.09174 3.05419 3.10896 -0.02830 -3.06146 0.07535 0.01968 -3.12671 3.12302 -0.01116 -0.01456 3.13445 -3.12302 0.01116 0.01456 -3.13445 -0.00157 3.14080 3.13546 -0.00536 -3.13726 -0.00199 0.00904 -3.13887 0.00157 -3.14080 -3.13546 0.00536 3.13726 0.00199 -0.00904 3.13887 0.01583 -3.13353 -3.12656 0.00727 0.00035 -3.13934 -3.14045 0.00305 -0.01583 3.13353 3.12656 -0.00727 -0.00035 3.13934 3.14045 -0.00305 -0.00830 3.14116 3.12559 -0.00814 0.00830 -3.14116 -3.12559 0.00814 -0.00765 3.13479 3.14021 -0.00054 0.00765 -3.13479 -3.14021 0.00054 0.00127 -3.14023 3.14092 -0.00058 -0.00127 3.14023 -3.14092 0.00058 0.00234 -3.13934 -3.14010 0.00141 -0.00234 3.13934 3.14010 -0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000026 0.009204 0.001326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.979949e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 6 3 4 9 24 5 7 6 8 12 13 10 16 11 17 25 26 27 14 18 15 19 14 28 15 29 30 31 20 32 21 33 22 34 23 35 22 36 23 37 38 39 1.4148 1.4148 1.5282 1.5282 1.5652 1.1072 1.399 1.4442 1.399 1.4442 1.4261 1.4261 1.4521 1.4367 1.4521 1.4367 1.1043 1.1044 1.1044 1.4352 1.4323 1.4352 1.4323 1.39 1.0937 1.39 1.0937 1.0958 1.0958 1.3977 1.0946 1.3977 1.0946 1.3965 1.0967 1.3965 1.0967 1.4291 1.0957 1.4291 1.0957 1.0953 1.0953 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 3 3 3 4 4 9 2 2 5 2 2 6 1 1 3 1 1 4 3 3 10 4 4 11 2 2 2 25 25 26 7 7 14 8 8 15 5 5 14 6 6 15 10 10 12 11 11 13 7 7 20 8 8 21 10 10 22 11 11 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 6 4 9 24 9 24 24 5 7 7 6 8 8 3 12 12 4 13 13 10 16 16 11 17 17 25 26 27 26 27 27 14 18 18 15 19 19 14 28 28 15 29 29 12 30 30 13 31 31 20 32 32 21 33 33 22 34 34 23 35 35 22 36 36 23 37 37 20 38 38 21 39 39 117.5952 111.2885 110.1825 108.5486 110.1825 108.5486 108.0 119.9375 122.0474 117.9246 119.9375 122.0474 117.9246 122.475 114.3908 123.1336 122.475 114.3908 123.1336 119.6671 122.511 117.8216 119.6671 122.511 117.8216 110.0884 110.9169 110.9169 108.0356 108.0356 108.7514 119.3642 119.6302 121.0056 119.3642 119.6302 121.0056 119.2643 118.4639 122.2703 119.2643 118.4639 122.2703 120.6246 119.0948 120.279 120.6246 119.0948 120.279 121.2771 119.7554 118.9664 121.2771 119.7554 118.9664 121.0488 118.5936 120.3575 121.0488 118.5936 120.3575 120.6051 119.8196 119.5753 120.6051 119.8196 119.5753 119.6155 120.4795 119.905 119.6155 120.4795 119.905 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 6 6 5 5 4 4 9 9 24 24 3 3 9 9 24 24 3 3 3 4 4 4 24 24 24 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 1 1 3 3 1 1 4 4 3 3 16 16 3 3 10 10 4 4 17 17 4 4 11 11 7 7 18 18 7 7 14 14 8 8 19 19 8 8 15 15 5 5 28 28 6 6 29 29 7 7 32 32 8 8 33 33 10 10 34 34 11 11 35 35 16 16 36 36 17 17 37 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 6 6 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 3 12 4 13 5 7 5 7 5 7 6 8 6 8 6 8 25 26 27 25 26 27 25 26 27 1 12 1 12 10 16 10 16 1 13 1 13 11 17 11 17 14 28 14 28 15 29 15 29 14 18 14 18 20 32 20 32 15 19 15 19 21 33 21 33 12 30 12 30 22 34 22 34 13 31 13 31 23 35 23 35 10 30 10 30 11 31 11 31 22 36 22 36 23 37 23 37 20 38 20 38 21 39 21 39 18 38 18 38 19 39 19 14.8214 -164.9058 -14.8215 164.9058 -23.4194 160.1119 99.1098 -77.3589 -142.8162 40.7151 23.4194 -160.1119 -99.1098 77.3589 142.8162 -40.7151 -61.5889 57.9292 178.8931 61.5888 -178.8932 -57.9293 180.0 -60.482 60.4819 5.3498 -174.9468 -178.0376 1.6658 175.3769 -4.408 -1.1598 179.0553 -5.3498 174.9468 178.0376 -1.6658 -175.3769 4.408 1.1598 -179.0553 178.8733 -0.6875 -0.8519 179.5873 -178.8733 0.6875 0.8519 -179.5873 -0.0941 179.9395 179.7009 -0.2655 -179.7278 -0.0962 0.4835 -179.8849 0.0941 -179.9396 -179.7009 0.2655 179.7278 0.0962 -0.4835 179.8849 0.9387 -179.5294 -179.0954 0.4365 -0.0014 -179.878 -179.9672 0.1562 -0.9387 179.5294 179.0954 -0.4365 0.0014 179.878 179.9672 -0.1562 -0.4969 179.9767 179.0464 -0.48 0.4969 -179.9767 -179.0464 0.4799 -0.4321 179.6068 179.9335 -0.0276 0.4321 -179.6068 -179.9335 0.0276 0.0657 -179.9138 179.9402 -0.0393 -0.0657 179.9138 -179.9402 0.0393 0.1492 -179.8712 -179.8897 0.0899 -0.1492 179.8712 179.8897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23479999999984 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3.920620 5.007969 2.504028 5.097639 2.818310 6.327370 1.452070 4.563015 7.454714 0.000000 2.387921 3.870546 2.484384 4.254376 1.426139 3.670877 2.856248 5.675253 4.654665 2.454479 6.423728 0.000000 2.387921 3.870546 4.254376 2.484384 3.670877 1.426139 5.675253 2.856248 4.654665 6.423728 2.454479 4.727186 0.000000 3.672991 4.395606 2.870663 5.140772 2.429835 4.832158 2.492425 6.548552 5.099160 1.435212 7.469445 1.390010 6.000431 0.000000 3.672991 4.395606 5.140771 2.870663 4.832158 2.429835 6.548552 2.492425 5.099161 7.469445 1.435212 6.000431 1.390010 7.207892 0.000000 4.988391 3.029953 2.525909 4.476356 3.773120 5.228517 1.436713 5.440846 3.477376 2.473863 6.816970 4.291702 6.633713 3.787626 7.304874 0.000000 4.988391 3.029954 4.476356 2.525909 5.228517 3.773120 5.440846 1.436713 3.477375 6.816970 2.473863 6.633713 4.291702 7.304874 3.787626 5.412827 0.000000 5.661195 5.092834 3.809871 6.303884 4.250508 6.500977 2.493281 7.554934 5.606243 1.432289 8.750714 3.764978 7.837855 2.495815 8.847892 2.830859 7.881936 0.000000 5.661195 5.092834 6.303884 3.809871 6.500977 4.250508 7.554934 2.493281 5.606243 8.750715 1.432289 7.837855 3.764978 8.847892 2.495814 7.881935 2.830859 9.996836 0.000000 6.216766 4.427264 3.801997 5.868101 4.905896 6.575183 2.470406 6.810934 4.753867 2.841521 8.191659 5.123242 7.979920 4.276722 8.681299 1.397719 6.694346 2.442362 9.226244 0.000000 6.216766 4.427264 5.868102 3.801997 6.575183 4.905896 6.810935 2.470406 4.753867 8.191659 2.841521 7.979920 5.123242 8.681299 4.276722 6.694347 1.397719 9.226244 2.442362 7.918349 0.000000 6.507841 5.302756 4.315188 6.667567 5.106238 7.131366 2.871226 7.767757 5.693304 2.462728 9.077226 4.917063 8.519422 3.775086 9.383762 2.455577 7.839221 1.396522 10.213266 1.429101 9.117052 0.000000 6.507841 5.302756 6.667567 4.315188 7.131366 5.106238 7.767757 2.871226 5.693303 9.077226 2.462728 8.519422 4.917063 9.383762 3.775086 7.839221 2.455577 10.213266 1.396522 9.117052 1.429101 10.239293 0.000000 3.857476 1.107172 2.153516 2.153516 3.353829 3.353829 2.767216 2.767216 2.178694 4.185306 4.185306 4.590574 4.590574 4.908494 4.908494 2.730087 2.730087 5.165561 5.165561 4.068210 4.068211 5.129373 5.129373 0.000000 3.415466 2.203784 2.797654 2.797654 3.284831 3.284831 3.699078 3.699077 1.104296 4.733200 4.733198 4.403875 4.403874 5.002990 5.002989 4.173728 4.173727 5.864433 5.864432 5.406720 5.406719 6.152987 6.152985 3.097932 0.000000 4.497686 2.214432 2.781006 3.502007 3.862976 4.389536 3.038939 4.285956 1.104365 4.254305 5.610982 4.872246 5.676782 5.020801 6.176513 2.902855 4.259650 5.076007 6.611650 4.009611 5.503943 4.987024 6.576760 2.529817 1.787247 0.000000 4.497687 2.214432 3.502007 2.781006 4.389537 3.862977 4.285956 3.038940 1.104365 5.610982 4.254306 5.676782 4.872247 6.176513 5.020803 4.259649 2.902854 6.611649 5.076007 5.503942 4.009611 6.576760 4.987024 2.529817 1.787247 1.795374 0.000000 2.552761 4.705363 3.450404 4.815682 2.171854 3.942402 3.948850 6.192670 5.458214 3.461502 6.732377 1.093732 4.726485 2.179861 6.082000 5.384847 7.294291 4.671441 8.156928 6.198135 8.592642 5.905774 8.981967 5.496785 5.059087 5.778895 6.436293 0.000000 2.552761 4.705363 4.815682 3.450404 3.942402 2.171854 6.192670 3.948850 5.458215 6.732377 3.461502 4.726485 1.093732 6.082000 2.179861 7.294290 5.384847 8.156928 4.671441 8.592642 6.198135 8.981967 5.905774 5.496785 5.059086 6.436292 5.778897 4.472727 0.000000 4.547869 5.490961 3.966458 6.200595 3.430163 5.792660 3.482065 7.610898 6.147585 2.188639 8.479395 2.160778 6.872028 1.095816 8.129503 4.659944 8.393049 2.719321 9.868626 4.906527 9.765133 4.111341 10.444180 5.989019 5.992979 6.015754 7.235461 2.526595 6.829990 0.000000 4.547869 5.490961 6.200595 3.966458 5.792660 3.430163 7.610898 3.482065 6.147585 8.479395 2.188639 6.872029 2.160778 8.129503 1.095816 8.393049 4.659944 9.868626 2.719320 9.765133 4.906527 10.444180 4.111341 5.989019 5.992978 7.235462 6.015755 6.829990 2.526595 9.002357 0.000000 5.165239 2.672109 2.769126 4.114790 4.153510 5.112491 2.196200 4.847866 3.006942 3.472207 6.278929 4.955326 6.473818 4.681297 6.955365 1.094605 4.590255 3.925223 7.218662 2.152598 5.805563 3.440529 7.030582 2.100765 3.914960 2.468991 3.561927 6.026441 7.262153 5.628552 8.045572 0.000000 5.165239 2.672109 4.114790 2.769126 5.112491 4.153510 4.847866 2.196200 3.006942 6.278929 3.472207 6.473818 4.955326 6.955365 4.681297 4.590255 1.094605 7.218662 3.925223 5.805563 2.152599 7.030582 3.440529 2.100765 3.914959 3.561928 2.468990 7.262153 6.026441 8.045573 5.628552 3.671332 0.000000 6.247646 6.056692 4.682253 7.183305 4.876928 7.228513 3.479515 8.482073 6.571188 2.181206 9.614374 4.094484 8.506676 2.709670 9.597804 3.927502 8.893154 1.096675 10.898641 3.442403 10.246059 2.168185 11.186168 6.197089 6.723811 6.063120 7.607740 4.822628 8.709976 2.470858 10.582356 5.021897 8.270416 0.000000 6.247646 6.056692 7.183305 4.682253 7.228513 4.876928 8.482073 3.479515 6.571188 9.614374 2.181206 8.506676 4.094484 9.597805 2.709670 8.893154 3.927502 10.898641 1.096675 10.246059 3.442403 11.186168 2.168185 6.197089 6.723810 7.607740 6.063121 8.709976 4.822628 10.582356 2.470858 8.270416 5.021897 11.761489 0.000000 7.142513 5.059407 4.686022 6.513107 5.884902 7.366135 3.460353 7.296062 5.259438 3.937224 8.715262 6.194817 8.758476 5.372431 9.344275 2.162721 6.969414 3.431015 9.635419 1.095719 8.087925 2.188304 9.371463 4.532155 6.020498 4.434539 5.850191 7.276035 9.445227 5.984257 10.431492 2.472712 5.990576 4.343964 10.688776 0.000000 7.142513 5.059407 6.513108 4.686022 7.366136 5.884902 7.296062 3.460353 5.259437 8.715263 3.937224 8.758477 6.194817 9.344275 5.372431 6.969414 2.162721 9.635419 3.431015 8.087925 1.095719 9.371463 2.188304 4.532156 6.020496 5.850192 4.434539 9.445227 7.276035 10.431492 5.984257 5.990576 2.472712 10.688776 4.343964 8.109509 0.000000 7.582824 6.369782 5.410432 7.748269 6.175387 8.224635 3.966417 8.818267 6.702007 3.457396 10.141117 5.890939 9.609241 4.661807 10.469567 3.442627 8.823006 2.168303 11.250956 2.191497 10.066976 1.095259 11.226671 6.140872 7.169581 5.926937 7.551024 6.831971 10.060208 4.813232 11.529305 4.335269 7.972191 2.506325 12.234336 2.515970 10.256807 0.000000 7.582824 6.369782 7.748269 5.410432 8.224635 6.175387 8.818268 3.966417 6.702006 10.141117 3.457396 9.609241 5.890939 10.469567 4.661807 8.823006 3.442627 11.250956 2.168303 10.066976 2.191497 11.226671 1.095259 6.140872 7.169579 7.551025 5.926937 10.060208 6.831971 11.529306 4.813232 7.972191 4.335269 12.234336 2.506325 10.256807 2.515970 12.192106 0.000000 0.5871114 0.1625271 0.1329041 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= 260 260 260 260 260 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12719 LenP2D= 41051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.03D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 256 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -921.637096359394 -921.735757254107 -0.098660894713 -921.862852650017 -0.127095395910 -921.363549589742 0.499303060275 -921.896273867240 -0.532724277497 -921.948003860629 -0.051729993389 -921.949547923074 -0.001544062445 -921.949694797810 -0.000146874736 -921.949702007654 -0.000007209845 -921.949706058038 -0.000004050383 -921.949869184185 -0.000163126148 -921.949869867830 -0.000000683645 -921.949869577901 0.000000289930 -921.949869945500 -0.000000367599 -921.949869950206 -0.000000004706 -921.949869951043 -0.000000000837 -921.949869951132 -0.000000000090 -921.949869951109 0.000000000023 -921.949869951 18 9.181446956001e+02 -5.640642294737e+03 2.051541043446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29588717e-06 -3.79130791e-01 -3.84252004e-02 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 8 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 1 1 -0.000000185 0.002695657 -0.002745550 -0.000000082 -0.007188858 0.008468032 0.000741011 -0.008038410 0.003799528 -0.000740972 -0.008038337 0.003799552 0.009346379 0.017695700 0.000878355 -0.009346170 0.017694945 0.000878133 -0.010083513 -0.005174616 -0.001147236 0.010082879 -0.005173712 -0.001146819 -0.000000087 -0.004932865 -0.008607204 0.014321658 0.008662451 0.002117868 -0.014320986 0.008662362 0.002117448 -0.010396950 0.000000995 -0.002048982 0.010397182 0.000001882 -0.002048853 0.015494946 -0.005445047 0.001469195 -0.015495265 -0.005445064 0.001469407 -0.016266756 0.006257504 -0.002782348 0.016266910 0.006257004 -0.002782699 -0.002155948 0.015784668 0.000210179 0.002156624 0.015784371 0.000210331 0.013468834 -0.009535968 0.001986752 -0.013469304 -0.009535490 0.001987004 0.004829156 -0.016065805 -0.000023201 -0.004829216 -0.016066595 -0.000023371 -0.000000129 0.006202072 -0.005749901 -0.000000043 0.004909480 -0.001303714 0.004921286 -0.003706575 -0.001045849 -0.004921106 -0.003706498 -0.001045809 -0.000979705 0.002952544 0.000235760 0.000979588 0.002952060 0.000235678 0.003290261 0.001927853 0.000615982 -0.003290134 0.001927658 0.000615821 -0.001429887 -0.003234946 -0.000569487 0.001429917 -0.003234772 -0.000569377 0.003721388 0.002822488 0.000729625 -0.003721814 0.002822663 0.000729681 -0.000566730 -0.004410091 -0.000069295 0.000566805 -0.004410138 -0.000069338 0.004824338 -0.001335253 0.000612392 -0.004824183 -0.001335318 0.000612313 0.017695700 0.006810729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -921.957364607823 -921.957442578256 -0.000077970433 -921.957442219229 0.000000359028 -921.957595170217 -0.000152950988 -921.957594712902 0.000000457315 -921.957595666567 -0.000000953665 -921.957595959696 -0.000000293129 -921.957595973340 -0.000000013644 -921.957595975011 -0.000000001672 -921.957595975192 -0.000000000180 -921.957595975227 -0.000000000035 -921.957595975 11 9.171896956044e+02 -5.605150176436e+03 2.034366780554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809904 -9.968137 -9.968125 -9.926262 -9.922690 -9.922689 -9.919595 -9.919588 -9.918259 -9.918258 -9.911704 -9.911700 -9.911039 -9.911035 -9.909751 -9.909747 -9.908598 -9.908596 -9.907753 -9.907750 -9.907576 -9.907575 -9.888663 -0.994095 -0.801306 -0.801022 -0.756633 -0.755495 -0.735619 -0.705918 -0.687301 -0.679431 -0.665553 -0.654357 -0.644565 -0.593821 -0.585069 -0.564819 -0.557179 -0.545289 -0.539985 -0.511139 -0.494979 -0.480135 -0.461745 -0.455251 -0.447827 -0.419931 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85936 0.94359 0.91155 0.97329 1.18882 1.28182 0.16503 0.35886 0.46366 1.17424 0.81395 0.70959 0.71756 0.85881 0.90708 0.87823 0.04686 0.13980 0.06984 1.17429 0.81380 0.74293 0.41560 0.90178 0.89964 0.80889 -0.15280 -0.06692 0.22547 1.17429 0.81380 0.74293 0.41560 0.90178 0.89964 0.80889 -0.15281 -0.06692 0.22547 1.17440 0.81377 0.76698 0.37492 0.79487 0.92065 0.83023 0.00336 0.00323 0.20178 1.17440 0.81377 0.76698 0.37492 0.79487 0.92065 0.83023 0.00336 0.00323 0.20178 1.17434 0.81372 0.74825 0.51774 0.90663 0.91902 0.78137 -0.17421 -0.09332 0.20378 1.17434 0.81372 0.74825 0.51774 0.90663 0.91902 0.78137 -0.17421 -0.09332 0.20378 1.17427 0.81420 0.72354 0.71965 0.93160 0.92341 0.84231 0.22563 0.23776 0.12129 1.17434 0.81381 0.75322 0.44770 0.91320 0.91768 0.78079 -0.25481 -0.16388 0.19649 1.17434 0.81381 0.75322 0.44770 0.91320 0.91768 0.78078 -0.25482 -0.16387 0.19650 1.17434 0.81404 0.74829 0.55919 0.90979 0.94397 0.77733 0.05464 0.17172 0.24323 1.17434 0.81404 0.74829 0.55919 0.90979 0.94397 0.77733 0.05464 0.17172 0.24323 1.17437 0.81399 0.75097 0.58115 0.93509 0.91734 0.76353 0.20411 0.07775 0.24714 1.17437 0.81399 0.75097 0.58115 0.93509 0.91734 0.76353 0.20411 0.07775 0.24714 1.17435 0.81398 0.75028 0.55336 0.93412 0.91489 0.77195 0.13370 0.09919 0.25416 1.17435 0.81398 0.75028 0.55336 0.93412 0.91489 0.77195 0.13370 0.09919 0.25416 1.17438 0.81398 0.75228 0.56247 0.91853 0.93373 0.75979 0.12741 0.15134 0.24909 1.17438 0.81398 0.75228 0.56247 0.91853 0.93372 0.75979 0.12741 0.15134 0.24909 1.17441 0.81409 0.75281 0.54195 0.91103 0.93873 0.75498 -0.01370 0.15820 0.23941 1.17441 0.81409 0.75281 0.54195 0.91103 0.93873 0.75497 -0.01370 0.15820 0.23941 1.17440 0.81415 0.75295 0.53558 0.92528 0.92080 0.76284 0.12010 -0.00217 0.24474 1.17440 0.81415 0.75295 0.53558 0.92528 0.92080 0.76284 0.12010 -0.00217 0.24474 0.51659 0.26267 0.50952 0.25682 0.51166 0.25138 0.51166 0.25138 0.51174 0.22915 0.51174 0.22915 0.51538 0.24117 0.51538 0.24117 0.51920 0.24279 0.51920 0.24279 0.51624 0.24233 0.51624 0.24233 0.51636 0.25689 0.51636 0.25689 0.51598 0.25473 0.51598 0.25473 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 O 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 H H -0.278269 -0.315969 0.237323 0.237323 0.115814 0.115814 0.202673 0.202673 -0.713646 0.421480 0.421480 -0.396537 -0.396537 -0.465441 -0.465441 -0.399973 -0.399973 -0.443015 -0.443015 -0.271908 -0.271908 -0.248669 -0.248669 0.220740 0.233661 0.236951 0.236951 0.259118 0.259118 0.243446 0.243446 0.238012 0.238012 0.241425 0.241425 0.226750 0.226750 0.229292 0.229292 0.00000 2.12319360e-06 -4.10009212e-01 -2.36351958e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.0421 -0.0601 1.0439 -113.8529 -119.4240 -141.2204 0.0000 0.0000 1.8589 10.9795 5.4084 -16.3879 0.0000 0.0000 1.8589 0.0001 0.4493 -3.2253 0.0003 11.5598 32.2607 0.0003 7.2010 6.8572 0.0001 -7302.6030 -2022.4742 -413.0912 -0.0142 -0.0049 -0.0130 -12.3920 -0.0086 -23.8885 -1516.5381 -1605.2238 -479.4821 -6.9494 -0.0021 -0.0058 0 -921.957596 9.918E-9 5.503E-5 8.1630184,4.0210208,-12.1840392,0.0000201,0.0000337,1.3820489 C01 [X(C22H16O1)] 0.0000021 -0.4100092 -0.0236352 @ 0.000000005 -0.000063531 -0.000185379 -0.000000001 0.000142220 0.000047545 0.000015621 0.000029290 -0.000025788 -0.000015623 0.000029286 -0.000025785 -0.000087960 -0.000095655 0.000048072 0.000087957 -0.000095648 0.000048075 0.000115636 0.000046457 0.000078466 -0.000115626 0.000046452 0.000078462 -0.000000001 0.000009655 0.000119058 -0.000130902 -0.000038392 -0.000040917 0.000130897 -0.000038389 -0.000040913 0.000083966 0.000085481 0.000036245 -0.000083966 0.000085478 0.000036245 -0.000040547 0.000037409 -0.000001403 0.000040551 0.000037410 -0.000001405 0.000075071 -0.000096795 -0.000020131 -0.000075073 -0.000096782 -0.000020129 0.000069069 -0.000058684 0.000008613 -0.000069075 -0.000058681 0.000008613 -0.000111868 -0.000042610 -0.000022413 0.000111870 -0.000042615 -0.000022416 0.000044505 0.000102332 0.000021004 -0.000044501 0.000102338 0.000021005 -0.000000001 0.000008953 -0.000057654 0.000000000 0.000003218 -0.000020642 0.000022222 -0.000021922 -0.000011555 -0.000022223 -0.000021922 -0.000011555 0.000008328 -0.000013701 -0.000006054 -0.000008325 -0.000013699 -0.000006053 0.000019950 -0.000012444 -0.000000202 -0.000019949 -0.000012441 -0.000000201 -0.000029713 0.000029380 -0.000014431 0.000029713 0.000029379 -0.000014433 -0.000001999 0.000005385 -0.000003129 0.000002002 0.000005388 -0.000003131 0.000020908 0.000006012 0.000004975 -0.000020912 0.000006017 0.000004977 -0.000000727 -0.000011816 -0.000002817 0.000000725 -0.000011814 -0.000002817 280.23479999999984 AuxInfo=1/0/N:9,22,23,20,21,18,19,16,17,14,15,12,13,2,10,11,7,8,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:39OCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s3;s4;s2;s7;s8;s5;s6;s10s12;s11s13;s7;s8;s10;s11;s16;s17;s18s20;s19s21;s2;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000241260 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C22H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23479999999984 0 1 AuxInfo=1/0/N:9,22,23,20,21,18,19,16,17,14,15,12,13,2,10,11,7,8,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:39OCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s3;s4;s2;s7;s8;s5;s6;s10s12;s11s13;s7;s8;s10;s11;s16;s17;s18s20;s19s21;s2;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30302.inp" -scrdir="/scratch/" chk=000241260-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 000241260 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 16 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000056 0.013670 0.003247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.325093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1731.6360901162 262 616 262 78 78 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 39 39 39 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 0 280.23479999999984 AuxInfo=1/0/N:9,22,23,20,21,18,19,16,17,14,15,12,13,2,10,11,7,8,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:39OCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s3;s4;s2;s7;s8;s5;s6;s10s12;s11s13;s7;s8;s10;s11;s16;s17;s18s20;s19s21;s2;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926596 0.000000 2.466689 1.528183 0.000000 2.466689 1.528183 2.523182 0.000000 1.414845 2.535041 1.399000 2.839753 0.000000 1.414845 2.535041 2.839753 1.399000 2.420355 0.000000 3.759603 2.600619 1.444200 3.863007 2.436246 4.271914 0.000000 3.759603 2.600620 3.863007 1.444200 4.271915 2.436245 5.087667 0.000000 3.766369 1.565202 2.536864 2.536864 3.441626 3.441626 3.302134 3.302135 0.000000 4.229268 3.920619 2.504028 5.007969 2.818310 5.097639 1.452070 6.327370 4.563015 0.000000 4.229268 3.920620 5.007970 2.504029 5.097639 2.818310 6.327370 1.452070 4.563016 7.454714 0.000000 2.387921 3.870546 2.484385 4.254376 1.426139 3.670878 2.856248 5.675254 4.654666 2.454479 6.423729 0.000000 2.387921 3.870546 4.254376 2.484384 3.670877 1.426139 5.675253 2.856248 4.654666 6.423728 2.454479 4.727186 0.000000 3.672992 4.395606 2.870664 5.140772 2.429835 4.832159 2.492426 6.548553 5.099160 1.435212 7.469445 1.390011 6.000431 0.000000 3.672991 4.395606 5.140772 2.870664 4.832158 2.429835 6.548552 2.492425 5.099161 7.469444 1.435211 6.000431 1.390010 7.207892 0.000000 4.988392 3.029954 2.525909 4.476356 3.773120 5.228518 1.436713 5.440847 3.477376 2.473863 6.816970 4.291703 6.633713 3.787626 7.304874 0.000000 4.988391 3.029954 4.476356 2.525908 5.228518 3.773120 5.440845 1.436713 3.477375 6.816969 2.473864 6.633713 4.291702 7.304874 3.787627 5.412827 0.000000 5.661195 5.092834 3.809871 6.303884 4.250508 6.500977 2.493281 7.554934 5.606242 1.432289 8.750715 3.764979 7.837855 2.495814 8.847892 2.830858 7.881935 0.000000 5.661195 5.092835 6.303884 3.809872 6.500977 4.250507 7.554933 2.493280 5.606243 8.750714 1.432289 7.837855 3.764978 8.847893 2.495814 7.881936 2.830859 9.996836 0.000000 6.216767 4.427264 3.801996 5.868101 4.905897 6.575183 2.470406 6.810935 4.753867 2.841521 8.191659 5.123242 7.979920 4.276721 8.681299 1.397719 6.694346 2.442361 9.226244 0.000000 6.216767 4.427265 5.868101 3.801996 6.575183 4.905896 6.810934 2.470405 4.753867 8.191659 2.841521 7.979920 5.123242 8.681300 4.276722 6.694347 1.397719 9.226244 2.442362 7.918350 0.000000 6.507841 5.302756 4.315188 6.667567 5.106238 7.131366 2.871226 7.767758 5.693304 2.462727 9.077226 4.917063 8.519422 3.775085 9.383762 2.455577 7.839220 1.396522 10.213267 1.429101 9.117052 0.000000 6.507841 5.302756 6.667566 4.315187 7.131366 5.106237 7.767757 2.871226 5.693304 9.077225 2.462727 8.519422 4.917062 9.383762 3.775086 7.839221 2.455577 10.213266 1.396522 9.117052 1.429100 10.239293 0.000000 3.857476 1.107172 2.153516 2.153515 3.353830 3.353829 2.767216 2.767216 2.178694 4.185306 4.185306 4.590575 4.590574 4.908494 4.908494 2.730087 2.730086 5.165561 5.165561 4.068211 4.068210 5.129373 5.129372 0.000000 3.415466 2.203784 2.797654 2.797653 3.284831 3.284831 3.699078 3.699078 1.104297 4.733199 4.733199 4.403874 4.403874 5.002990 5.002990 4.173728 4.173727 5.864433 5.864432 5.406720 5.406720 6.152987 6.152986 3.097932 0.000000 4.497686 2.214432 2.781005 3.502006 3.862977 4.389537 3.038938 4.285957 1.104365 4.254305 5.610983 4.872246 5.676782 5.020801 6.176513 2.902854 4.259650 5.076006 6.611650 4.009611 5.503943 4.987024 6.576760 2.529817 1.787248 0.000000 4.497686 2.214432 3.502005 2.781005 4.389537 3.862977 4.285955 3.038940 1.104364 5.610981 4.254306 5.676782 4.872246 6.176512 5.020802 4.259649 2.902854 6.611648 5.076007 5.503942 4.009611 6.576759 4.987024 2.529816 1.787248 1.795374 0.000000 2.552761 4.705363 3.450404 4.815682 2.171854 3.942403 3.948850 6.192670 5.458214 3.461502 6.732377 1.093731 4.726485 2.179862 6.082000 5.384847 7.294290 4.671441 8.156928 6.198134 8.592642 5.905773 8.981967 5.496785 5.059086 5.778895 6.436291 0.000000 2.552761 4.705363 4.815682 3.450404 3.942402 2.171854 6.192670 3.948850 5.458215 6.732377 3.461502 4.726485 1.093732 6.082001 2.179862 7.294290 5.384847 8.156928 4.671441 8.592641 6.198135 8.981966 5.905774 5.496784 5.059086 6.436292 5.778896 4.472727 0.000000 4.547869 5.490961 3.966459 6.200595 3.430163 5.792661 3.482066 7.610899 6.147586 2.188640 8.479395 2.160778 6.872029 1.095816 8.129504 4.659944 8.393050 2.719321 9.868627 4.906527 9.765133 4.111341 10.444180 5.989020 5.992978 6.015754 7.235461 2.526595 6.829990 0.000000 4.547869 5.490961 6.200595 3.966459 5.792660 3.430162 7.610898 3.482065 6.147586 8.479395 2.188638 6.872029 2.160778 8.129504 1.095816 8.393049 4.659944 9.868626 2.719320 9.765133 4.906527 10.444180 4.111341 5.989019 5.992978 7.235462 6.015755 6.829990 2.526595 9.002357 0.000000 5.165239 2.672109 2.769125 4.114789 4.153510 5.112491 2.196200 4.847867 3.006942 3.472206 6.278930 4.955326 6.473818 4.681296 6.955365 1.094605 4.590255 3.925223 7.218662 2.152599 5.805564 3.440529 7.030582 2.100765 3.914960 2.468990 3.561927 6.026441 7.262152 5.628552 8.045572 0.000000 5.165239 2.672110 4.114789 2.769125 5.112491 4.153509 4.847866 2.196200 3.006942 6.278929 3.472207 6.473818 4.955325 6.955365 4.681296 4.590256 1.094605 7.218662 3.925223 5.805564 2.152599 7.030582 3.440529 2.100764 3.914959 3.561928 2.468990 7.262152 6.026441 8.045573 5.628552 3.671332 0.000000 6.247646 6.056692 4.682253 7.183305 4.876927 7.228513 3.479515 8.482073 6.571188 2.181206 9.614374 4.094484 8.506676 2.709669 9.597804 3.927502 8.893153 1.096676 10.898641 3.442402 10.246059 2.168184 11.186168 6.197089 6.723810 6.063120 7.607739 4.822628 8.709975 2.470858 10.582356 5.021896 8.270415 0.000000 6.247646 6.056692 7.183305 4.682253 7.228513 4.876927 8.482073 3.479515 6.571189 9.614374 2.181205 8.506677 4.094484 9.597805 2.709670 8.893154 3.927502 10.898641 1.096675 10.246059 3.442403 11.186168 2.168184 6.197088 6.723810 7.607740 6.063121 8.709976 4.822628 10.582356 2.470858 8.270416 5.021896 11.761489 0.000000 7.142514 5.059407 4.686022 6.513107 5.884902 7.366136 3.460353 7.296063 5.259437 3.937224 8.715263 6.194817 8.758476 5.372430 9.344275 2.162721 6.969414 3.431015 9.635419 1.095720 8.087925 2.188304 9.371462 4.532156 6.020498 4.434539 5.850191 7.276035 9.445227 5.984258 10.431492 2.472712 5.990576 4.343964 10.688775 0.000000 7.142514 5.059408 6.513107 4.686022 7.366136 5.884902 7.296062 3.460353 5.259438 8.715262 3.937224 8.758477 6.194817 9.344275 5.372431 6.969414 2.162722 9.635419 3.431016 8.087925 1.095720 9.371463 2.188304 4.532155 6.020497 5.850192 4.434539 9.445227 7.276035 10.431493 5.984258 5.990576 2.472712 10.688776 4.343964 8.109509 0.000000 7.582824 6.369781 5.410431 7.748269 6.175386 8.224635 3.966417 8.818267 6.702006 3.457395 10.141116 5.890939 9.609241 4.661806 10.469566 3.442626 8.823006 2.168302 11.250956 2.191496 10.066976 1.095258 11.226670 6.140872 7.169580 5.926936 7.551024 6.831970 10.060207 4.813232 11.529305 4.335269 7.972190 2.506324 12.234336 2.515970 10.256807 0.000000 7.582824 6.369781 7.748269 5.410431 8.224635 6.175386 8.818267 3.966417 6.702006 10.141116 3.457395 9.609241 5.890939 10.469566 4.661807 8.823006 3.442626 11.250956 2.168302 10.066976 2.191496 11.226670 1.095258 6.140871 7.169579 7.551025 5.926937 10.060208 6.831970 11.529306 4.813231 7.972191 4.335269 12.234336 2.506324 10.256807 2.515970 12.192105 0.000000 C22H16O 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 0 280.23479999999984 AuxInfo=1/0/N:9,22,23,20,21,18,19,16,17,14,15,12,13,2,10,11,7,8,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:39OCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s3;s4;s2;s7;s8;s5;s6;s10s12;s11s13;s7;s8;s10;s11;s16;s17;s18s20;s19s21;s2;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5871114 0.1625271 0.1329041 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= 14535 NPrTT= 75222 LenC2= 12719 LenP2D= 41051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.03D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 256 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -921.666503674663 -921.754837160833 -0.088333486169 -921.869350738494 -0.114513577661 -921.436838863021 0.432511875472 -921.914334580132 -0.477495717111 -921.956550478067 -0.042215897935 -921.957401108167 -0.000850630100 -921.957440148177 -0.000039040011 -921.957455777139 -0.000015628962 -921.957459883559 -0.000004106420 -921.957603236781 -0.000143353222 -921.957603803708 -0.000000566927 -921.957603594492 0.000000209216 -921.957603870740 -0.000000276248 -921.957603873396 -0.000000002656 -921.957603874117 -0.000000000721 -921.957603874174 -0.000000000057 -921.957603874136 0.000000000038 -921.957603874 18 9.171896447500e+02 -5.605150014658e+03 2.034366675917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629074. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 9.02D+02 1.50D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.29D+02 2.98D+00. 117 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.60D+00 8.89D-02. 117 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 8.50D-04 2.16D-03. 90 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.64D-07 2.87D-05. 17 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.61D-11 4.21D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 5.07D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 577 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.031 0.000 277.396 0.000 0.476 107.576 660.338 0.000 683.703 0.000 8.329 170.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4390.900S 2018-01-19T12:35:56.000+01:00 -18.80991 -9.96814 -9.96813 -9.92627 -9.92269 -9.92269 -9.91960 -9.91959 -9.91826 -9.91826 -9.91171 -9.91170 -9.91104 -9.91104 -9.90975 -9.90975 -9.90860 -9.90860 -9.90775 -9.90775 -9.90758 -9.90758 -9.88866 -0.99410 -0.80131 -0.80102 -0.75663 -0.75550 -0.73562 -0.70592 -0.68730 -0.67943 -0.66555 -0.65436 -0.64457 -0.59382 -0.58507 -0.56482 -0.55718 -0.54529 -0.53999 -0.51114 -0.49498 -0.48014 -0.46174 -0.45525 -0.44783 -0.41993 -0.41341 -0.41033 -0.40633 -0.39844 -0.39228 -0.38770 -0.38057 -0.37278 -0.37080 -0.36587 -0.35557 -0.35357 -0.34596 -0.34179 -0.33522 -0.32538 -0.32447 -0.31829 -0.30723 -0.30515 -0.29771 -0.28494 -0.27917 -0.27385 -0.25664 -0.24589 -0.22793 -0.21010 -0.19789 -0.18104 -0.07480 -0.06984 -0.04397 -0.03784 -0.01076 -0.01002 0.04482 0.05135 0.06092 0.08235 0.09869 0.10274 0.10382 0.11302 0.12117 0.12349 0.12892 0.13089 0.13143 0.13295 0.14127 0.14435 0.14769 0.15488 0.15773 0.16750 0.16890 0.17065 0.17904 0.19369 0.19861 0.20794 0.20883 0.22306 0.22590 0.22953 0.23245 0.23632 0.23756 0.24652 0.25122 0.25505 0.25621 0.27091 0.27171 0.28026 0.28851 0.29360 0.30020 0.30660 0.30994 0.32060 0.32432 0.32664 0.33998 0.34033 0.34638 0.34919 0.35774 0.35876 0.36082 0.36357 0.36416 0.36734 0.36904 0.37347 0.37787 0.37964 0.38100 0.38326 0.39356 0.40054 0.40422 0.40617 0.40902 0.41872 0.41917 0.42367 0.42586 0.42958 0.43604 0.43692 0.45178 0.45503 0.45721 0.46525 0.48469 0.49167 0.49954 0.50634 0.52029 0.53703 0.53890 0.55943 0.56663 0.57064 0.57615 0.58115 0.58799 0.59383 0.60498 0.61574 0.63045 0.63495 0.63699 0.65082 0.65199 0.67342 0.68494 0.70530 0.71164 0.72062 0.73693 0.74530 0.79782 0.80966 0.81874 0.83386 0.85120 0.87083 0.91618 0.92481 0.93232 0.94105 0.94609 0.95275 0.95905 0.97255 0.97893 0.98572 0.99505 0.99906 1.00898 1.01271 1.02543 1.04508 1.06120 1.11088 1.11944 1.13425 1.14273 1.14766 1.16167 1.16429 1.18608 1.19923 1.20868 1.21294 1.23300 1.24089 1.26934 1.29721 1.31065 1.33852 1.35421 1.41991 1.43478 1.45689 1.47168 1.48097 1.78885 22.26704 22.37261 22.46737 22.47778 22.56874 22.57009 22.57383 22.58977 22.60125 22.62748 22.63116 22.66648 22.68199 22.68925 22.69574 22.73001 22.74885 22.75027 22.76806 22.77430 22.80896 22.81623 41.55799 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 O 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 H H -0.278266 -0.316023 0.237271 0.237270 0.115828 0.115828 0.202706 0.202705 -0.713641 0.421468 0.421469 -0.396551 -0.396550 -0.465445 -0.465446 -0.399963 -0.399964 -0.443013 -0.443013 -0.271902 -0.271902 -0.248665 -0.248664 0.220765 0.233667 0.236956 0.236956 0.259125 0.259125 0.243450 0.243451 0.238016 0.238016 0.241426 0.241426 0.226751 0.226751 0.229292 0.229291 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 O C C C C C C C C C C C C C C C C C C C C C C -0.278266 -0.095257 0.237271 0.237270 0.115828 0.115828 0.202706 0.202705 -0.006062 0.421468 0.421469 -0.137426 -0.137426 -0.221995 -0.221995 -0.161947 -0.161947 -0.201587 -0.201587 -0.045151 -0.045151 -0.019373 -0.019373 0.00000 9.32293289e-07 -4.10487683e-01 1.30577742e-02 3.71030568e+02 -5.73054120e-06 2.77395632e+02 -1.69666208e-06 4.76391855e-01 1.07576200e+02 -0.0004 0.0004 0.0006 5.0682 5.0959 10.6634 40.6263 59.7521 101.7279 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.6187 59.7464 101.7278 112.1369 126.7863 150.5565 181.2502 193.7658 201.2370 230.1710 262.6885 281.1053 298.6525 340.5152 389.3455 400.9011 422.9537 428.9484 441.9763 498.9594 514.2751 522.0824 525.1149 529.9193 554.8651 558.2016 576.4901 594.9120 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