Gaussian 09 GINC-KIMIK2025 CBGUSER 000271863 EM64L-G09RevD.01 15-Mar-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 316.2222999999998 0 1 AuxInfo=1/0/N:19,16,17,24,25,14,15,22,23,8,9,10,11,13,7,5,6,18,21,12,20,3,2,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:41OO1OO1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s2s6;s1s12;s7;s7;s14;s15;;s16s17;s1s4s18;s3s18;s18;s21;s22;s23s24;s8;s9;s10;s11;s13;s13;s14;s15;s16;s17;s19;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1728.inp" -scrdir="/scratch/" chk=000271863.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 000271863 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 16 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 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 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 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 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 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 22 22 23 23 24 24 25 13 20 12 21 41 20 7 8 9 10 11 12 14 15 10 26 11 27 28 29 13 30 31 16 32 17 33 19 34 19 35 20 21 22 36 23 24 37 25 38 25 39 40 1.4404 1.3971 1.2106 1.3671 0.9915 1.2044 1.4802 1.4053 1.404 1.4026 1.405 1.4911 1.4038 1.4038 1.395 1.0898 1.3948 1.0899 1.0902 1.0944 1.5275 1.1091 1.1059 1.3972 1.0893 1.3972 1.0891 1.3987 1.0891 1.3987 1.0891 1.4749 1.4076 1.4067 1.0886 1.4064 1.3943 1.0988 1.394 1.085 1.4019 1.0882 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 21 7 7 8 10 10 11 5 5 14 5 5 10 5 5 11 6 6 8 6 6 9 2 2 6 1 1 1 12 12 30 7 7 16 7 7 17 14 14 19 15 15 19 20 20 21 16 16 17 1 1 4 3 3 18 18 18 24 21 21 25 22 22 25 23 23 24 1 3 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 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 20 41 8 9 9 11 12 12 14 15 15 10 26 26 11 27 27 8 28 28 9 29 29 6 13 13 12 30 31 30 31 31 16 32 32 17 33 33 19 34 34 19 35 35 21 22 22 17 36 36 4 18 18 18 23 23 24 37 37 25 38 38 25 39 39 24 40 40 117.0071 112.4315 120.0993 120.1934 119.7071 119.5671 122.5137 117.9139 120.0823 120.0757 119.842 120.2 119.7599 120.0395 119.9607 119.9386 120.0965 120.1675 120.6698 119.1597 120.391 119.1979 120.4104 122.509 121.0496 116.4262 107.3562 110.6229 103.4334 112.1658 112.4251 110.4449 119.9252 119.9671 120.1058 119.9258 119.9675 120.1056 120.1819 119.8396 119.9784 120.1813 119.845 119.9737 123.0351 118.38 118.5728 119.9431 120.0274 120.0295 120.925 107.2267 131.814 116.5334 121.9881 121.4685 120.3931 118.6288 120.9777 118.6505 120.658 120.6915 120.129 119.8779 119.9931 120.7683 119.5494 119.682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 13 13 41 41 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 10 10 12 12 10 10 11 11 5 5 15 15 5 5 14 14 5 5 26 26 5 5 27 27 2 2 2 6 6 6 7 7 32 32 7 7 33 33 14 14 34 34 15 15 35 35 21 21 22 22 20 20 22 22 20 20 21 21 3 3 18 18 18 18 37 37 21 21 38 38 22 22 39 39 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 13 13 13 20 20 21 21 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 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 25 25 25 25 12 30 31 4 18 18 23 14 15 14 15 10 26 10 26 11 27 11 27 8 28 8 28 9 29 9 29 2 13 2 13 16 32 16 32 17 33 17 33 6 28 6 28 6 29 6 29 1 30 31 1 30 31 19 34 19 34 19 35 19 35 17 36 17 36 16 36 16 36 1 4 1 4 3 23 3 23 24 37 24 37 25 38 25 38 25 39 25 39 24 40 24 40 23 40 23 40 -91.6645 31.0172 149.286 -14.2358 163.8724 177.8126 -3.3181 -57.1782 122.8504 122.6737 -57.2977 -179.7084 0.0045 0.4391 -179.8481 -179.8463 -0.5943 0.0062 179.2581 -0.5175 178.8428 -179.6599 -0.2995 0.9654 -178.7198 -179.853 0.4618 158.9745 -22.4288 -20.1813 158.4154 -179.8794 -0.3767 0.0921 179.5948 -179.8753 -0.2682 0.1532 179.7603 -0.181 -179.5509 -179.893 0.737 -0.7098 178.9715 -179.9606 -0.2792 9.4812 -112.2406 122.5782 -169.1375 69.1408 -56.0404 -0.2387 179.7401 -179.7406 0.2381 -0.2531 179.7769 -179.8597 0.1703 0.1395 -179.8879 -179.8391 0.1334 0.1072 -179.8653 -179.9228 0.1046 123.9378 -58.2398 -57.3499 120.4726 -3.945 177.1793 177.3449 -1.5308 -177.3398 2.4444 1.431 -178.7848 -178.1498 1.7704 0.6642 -179.4155 -0.4895 179.5416 179.7314 -0.2375 0.3195 -179.8662 -179.6008 0.2135 -0.4063 179.7796 179.5625 -0.2515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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= 16653 NPrTT= 86478 LenC2= 12286 LenP2D= 38494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.63D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00397 0.00598 0.00949 0.01150 0.01694 0.01720 0.01729 0.01750 0.01856 0.01953 0.02020 0.02043 0.02049 0.02057 0.02060 0.02064 0.02077 0.02079 0.02082 0.02088 0.02096 0.02102 0.02106 0.02107 0.02110 0.02111 0.02114 0.02116 0.02117 0.02121 0.02124 0.02136 0.02198 0.03408 0.06164 0.06286 0.07236 0.11712 0.14190 0.15452 0.15883 0.15988 0.15990 0.15993 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16017 0.16059 0.16237 0.21652 0.21953 0.22004 0.22006 0.22029 0.22332 0.22712 0.23146 0.23718 0.23988 0.24237 0.24594 0.24996 0.25008 0.25051 0.25159 0.25445 0.25850 0.26775 0.28720 0.30190 0.32653 0.32824 0.33095 0.33821 0.34315 0.34641 0.34785 0.34833 0.34840 0.34895 0.34918 0.34919 0.34938 0.34988 0.35037 0.35260 0.35478 0.36954 0.39890 0.41316 0.41444 0.41486 0.41624 0.41757 0.42503 0.44270 0.44764 0.44907 0.45128 0.45245 0.45573 0.45610 0.45806 0.45889 0.46026 0.46268 0.46844 0.48738 0.49210 0.50744 0.85437 1.02097 RFO step: Lambda=-7.59907979D-08. 1 2 3 0.00210777 0.00000171 0.00000000 0.00000099 0.00000039 0.00000039 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 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 2.76119 2.68752 2.38537 2.63964 1.87162 2.36116 2.81481 2.68974 2.69356 2.68673 2.68695 2.82713 2.68908 2.68902 2.65864 2.06985 2.65276 2.06996 2.06983 2.06940 2.91495 2.09359 2.08449 2.66571 2.07082 2.66576 2.07073 2.67281 2.07041 2.67276 2.07041 2.80971 2.69447 2.68470 2.07017 2.67847 2.66129 2.06545 2.66329 2.07503 2.67388 2.06777 2.07020 2.01034 1.92982 2.11265 2.11282 2.05772 2.06880 2.14522 2.06915 2.11089 2.10952 2.06278 2.11499 2.08469 2.08309 2.11312 2.08527 2.08428 2.10411 2.10667 2.07240 2.10762 2.06001 2.11548 2.12836 2.10398 2.05085 1.93292 1.91886 1.84630 1.91362 1.93328 1.91799 2.11062 2.08813 2.08383 2.11049 2.08790 2.08428 2.09884 2.08936 2.09494 2.09898 2.08925 2.09492 2.12702 2.08500 2.07022 2.08467 2.09929 2.09922 2.12713 1.91821 2.23784 2.06789 2.11880 2.09609 2.11751 2.05479 2.11068 2.09919 2.08793 2.09607 2.08507 2.09692 2.10117 2.09825 2.08542 2.09951 -1.54266 0.57481 2.64481 -0.17786 2.96062 -3.13849 -0.02742 -0.57112 2.57239 2.56963 -0.57005 -3.14119 -0.03097 0.00122 3.11144 -3.14117 -0.03423 -0.00040 3.10655 -0.00109 -3.13982 -3.13684 0.00762 0.00191 -3.12655 3.13792 0.00946 3.08779 -0.05465 -0.04796 3.09278 -3.13911 -0.03499 0.00063 3.10474 3.14093 -0.03551 0.00120 3.10794 -0.00047 3.13831 -3.11072 0.02806 -0.00117 3.12686 -3.10814 0.01990 0.09425 -2.02631 2.13718 -3.04651 1.11612 -1.00358 -0.00174 3.12939 -3.10594 0.02519 -0.00192 3.13064 -3.10873 0.02383 0.00102 -3.14128 -3.13008 0.01081 0.00079 -3.14009 -3.13174 0.01056 2.65669 -0.48827 -0.53230 2.60592 -0.08214 3.08957 3.10646 -0.00502 -3.08631 0.03334 0.00943 3.12909 -3.11379 0.02544 -0.00321 3.13603 -0.00551 3.12803 -3.12447 0.00907 0.00726 -3.13525 -3.13196 0.00872 -0.00293 3.13958 -3.13646 0.00606 0.00000 -0.00006 0.00006 0.00003 0.00000 -0.00005 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00004 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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-0.00005 -0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 -0.00001 -0.00005 -0.00003 0.00118 0.00147 0.00149 0.00179 0.00039 0.00030 0.00008 -0.00002 -0.00028 -0.00025 0.00002 0.00006 -0.00005 -0.00006 0.00004 0.00004 -0.00006 0.00000 -0.00009 -0.00004 -0.00008 -0.00002 -0.00007 -0.00002 0.00008 0.00003 0.00003 -0.00003 0.00006 -0.00009 0.00011 0.00007 0.00001 0.00000 0.00002 0.00001 0.00004 0.00004 0.00001 -0.00013 0.00001 0.00004 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00012 -0.00009 -0.00007 -0.00003 0.00010 -0.00006 0.00016 -0.00010 0.00003 0.00004 -0.00008 0.00007 0.00005 -0.00012 0.00004 -0.00005 0.00001 0.00001 -0.00005 0.00004 -0.00005 -0.00013 0.00018 0.00012 -0.00004 -0.00021 -0.00003 0.00019 -0.00004 0.00006 0.00005 -0.00011 0.00006 0.00006 -0.00012 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00007 -0.00009 -0.00005 0.00003 0.00002 -0.00013 0.00014 0.00000 -0.00002 -0.00006 0.00008 0.00004 0.00002 -0.00006 -0.00003 0.00008 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00048 0.00050 0.00031 0.00020 0.00019 0.00059 0.00063 0.00072 0.00041 0.00031 0.00000 -0.00024 -0.00037 0.00016 0.00003 0.00025 0.00023 -0.00016 -0.00017 -0.00006 -0.00001 0.00005 0.00009 0.00006 0.00001 -0.00004 -0.00009 -0.00025 -0.00024 -0.00014 -0.00014 -0.00017 -0.00018 0.00013 0.00012 0.00013 0.00001 -0.00017 -0.00029 -0.00005 -0.00010 0.00007 0.00003 0.00005 0.00010 0.00006 0.00011 0.00052 0.00051 0.00046 0.00052 0.00051 0.00046 0.00000 0.00006 0.00000 0.00007 0.00008 0.00008 0.00019 0.00019 -0.00009 0.00002 -0.00016 -0.00004 0.00005 -0.00006 0.00005 -0.00006 0.00063 0.00063 0.00080 0.00079 0.00015 0.00012 -0.00001 -0.00005 -0.00016 -0.00001 0.00000 0.00015 0.00001 0.00000 0.00004 0.00004 0.00005 0.00007 -0.00010 -0.00009 0.00001 -0.00001 0.00002 -0.00001 -0.00006 -0.00003 -0.00008 -0.00005 -0.00002 0.00000 0.00009 0.00005 0.00003 -0.00001 0.00005 -0.00001 0.00006 0.00002 0.00002 -0.00009 0.00001 0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00006 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00006 0.00005 0.00008 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00017 -0.00006 -0.00008 0.00014 -0.00006 -0.00004 -0.00010 0.00014 -0.00009 0.00016 -0.00007 0.00002 0.00003 -0.00005 0.00005 0.00004 -0.00009 0.00003 -0.00008 0.00004 -0.00001 -0.00007 0.00007 0.00000 -0.00011 0.00011 0.00019 -0.00015 -0.00016 -0.00012 0.00029 -0.00005 0.00005 0.00003 -0.00008 0.00003 0.00004 -0.00007 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00015 -0.00014 -0.00003 0.00002 0.00002 -0.00019 0.00010 0.00009 0.00008 -0.00013 0.00006 0.00010 -0.00001 -0.00009 0.00002 0.00005 -0.00007 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00074 0.00061 0.00039 0.00053 0.00080 0.00109 0.00122 0.00017 -0.00007 -0.00030 -0.00055 -0.00031 -0.00028 0.00015 0.00018 0.00036 0.00029 -0.00010 -0.00018 0.00000 -0.00017 0.00028 0.00012 0.00005 0.00008 -0.00023 -0.00020 -0.00128 -0.00128 -0.00100 -0.00099 -0.00015 -0.00009 0.00009 0.00015 0.00008 0.00004 -0.00016 -0.00020 -0.00010 0.00007 -0.00013 0.00003 0.00001 -0.00002 0.00008 0.00005 0.00007 0.00021 0.00017 0.00007 0.00021 0.00017 0.00004 0.00012 -0.00003 0.00005 0.00010 0.00012 0.00014 0.00016 -0.00009 0.00000 -0.00017 -0.00008 0.00002 -0.00007 0.00001 -0.00009 0.00181 0.00210 0.00229 0.00258 0.00055 0.00042 0.00006 -0.00006 -0.00045 -0.00026 0.00002 0.00021 -0.00005 -0.00005 0.00008 0.00008 0.00000 0.00007 -0.00020 -0.00013 -0.00006 -0.00003 -0.00006 -0.00003 0.00002 -0.00001 -0.00005 -0.00008 2.76117 2.68752 2.38546 2.63969 1.87165 2.36114 2.81486 2.68974 2.69362 2.68675 2.68698 2.82704 2.68909 2.68906 2.65865 2.06985 2.65274 2.06995 2.06982 2.06941 2.91492 2.09365 2.08447 2.66571 2.07083 2.66577 2.07071 2.67282 2.07041 2.67278 2.07041 2.80964 2.69451 2.68479 2.07017 2.67848 2.66129 2.06543 2.66331 2.07501 2.67387 2.06777 2.07021 2.01016 1.92976 2.11256 2.11295 2.05767 2.06877 2.14511 2.06929 2.11080 2.10968 2.06271 2.11501 2.08472 2.08304 2.11317 2.08531 2.08419 2.10414 2.10659 2.07245 2.10762 2.05994 2.11555 2.12836 2.10387 2.05096 1.93311 1.91871 1.84615 1.91350 1.93357 1.91793 2.11067 2.08817 2.08375 2.11052 2.08794 2.08421 2.09885 2.08939 2.09490 2.09899 2.08928 2.09488 2.12703 2.08514 2.07008 2.08463 2.09931 2.09924 2.12694 1.91831 2.23793 2.06797 2.11867 2.09615 2.11760 2.05478 2.11059 2.09920 2.08798 2.09600 2.08505 2.09692 2.10118 2.09824 2.08542 2.09953 -1.54192 0.57543 2.64519 -0.17733 2.96142 -3.13740 -0.02620 -0.57094 2.57232 2.56933 -0.57060 -3.14151 -0.03125 0.00137 3.11162 -3.14081 -0.03394 -0.00050 3.10637 -0.00110 -3.13999 -3.13656 0.00773 0.00196 -3.12647 3.13769 0.00926 3.08651 -0.05593 -0.04896 3.09179 -3.13926 -0.03508 0.00071 3.10489 3.14101 -0.03547 0.00104 3.10774 -0.00057 3.13837 -3.11086 0.02809 -0.00117 3.12684 -3.10806 0.01995 0.09432 -2.02610 2.13735 -3.04644 1.11633 -1.00341 -0.00170 3.12951 -3.10597 0.02524 -0.00182 3.13076 -3.10859 0.02399 0.00093 -3.14128 -3.13025 0.01073 0.00082 -3.14016 -3.13173 0.01048 2.65850 -0.48617 -0.53001 2.60851 -0.08159 3.08999 3.10652 -0.00508 -3.08676 0.03308 0.00945 3.12930 -3.11383 0.02539 -0.00312 3.13610 -0.00552 3.12810 -3.12467 0.00894 0.00719 -3.13528 -3.13202 0.00869 -0.00291 3.13957 -3.13650 0.00598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000014 0.007428 0.002108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.289844e-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 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 22 22 23 23 24 24 25 13 20 12 21 41 20 7 8 9 10 11 12 14 15 10 26 11 27 28 29 13 30 31 16 32 17 33 19 34 19 35 20 21 22 36 23 24 37 25 38 25 39 40 1.4612 1.4222 1.2623 1.3968 0.9904 1.2495 1.4895 1.4234 1.4254 1.4218 1.4219 1.4961 1.423 1.423 1.4069 1.0953 1.4038 1.0954 1.0953 1.0951 1.5425 1.1079 1.1031 1.4106 1.0958 1.4107 1.0958 1.4144 1.0956 1.4144 1.0956 1.4868 1.4258 1.4207 1.0955 1.4174 1.4083 1.093 1.4094 1.0981 1.415 1.0942 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 13 21 7 7 8 10 10 11 5 5 14 5 5 10 5 5 11 6 6 8 6 6 9 2 2 6 1 1 1 12 12 30 7 7 16 7 7 17 14 14 19 15 15 19 20 20 21 16 16 17 1 1 4 3 3 18 18 18 24 21 21 25 22 22 25 23 23 24 1 3 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 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 20 41 8 9 9 11 12 12 14 15 15 10 26 26 11 27 27 8 28 28 9 29 29 6 13 13 12 30 31 30 31 31 16 32 32 17 33 33 19 34 34 19 35 35 21 22 22 17 36 36 4 18 18 18 23 23 24 37 37 25 38 38 25 39 39 24 40 40 115.1838 110.5706 121.0457 121.0554 117.8989 118.5337 122.9119 118.5536 120.9449 120.8667 118.1883 121.18 119.4437 119.3522 121.0728 119.4772 119.4205 120.5565 120.7032 118.74 120.7579 118.0297 121.208 121.9458 120.549 117.5052 110.7483 109.9427 105.7855 109.6425 110.7688 109.8926 120.9298 119.6411 119.3946 120.9219 119.628 119.4203 120.2546 119.7117 120.031 120.2627 119.7051 120.0302 121.8694 119.4614 118.6149 119.4426 120.2807 120.2767 121.8756 109.9052 128.219 118.4817 121.3983 120.0969 121.3242 117.7308 120.9329 120.2746 119.6294 120.0958 119.4657 120.1444 120.3883 120.2211 119.486 120.2929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 13 13 41 41 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 10 10 12 12 10 10 11 11 5 5 15 15 5 5 14 14 5 5 26 26 5 5 27 27 2 2 2 6 6 6 7 7 32 32 7 7 33 33 14 14 34 34 15 15 35 35 21 21 22 22 20 20 22 22 20 20 21 21 3 3 18 18 18 18 37 37 21 21 38 38 22 22 39 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 13 13 13 20 20 21 21 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 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 25 25 25 12 30 31 4 18 18 23 14 15 14 15 10 26 10 26 11 27 11 27 8 28 8 28 9 29 9 29 2 13 2 13 16 32 16 32 17 33 17 33 6 28 6 28 6 29 6 29 1 30 31 1 30 31 19 34 19 34 19 35 19 35 17 36 17 36 16 36 16 36 1 4 1 4 3 23 3 23 24 37 24 37 25 38 25 38 25 39 25 39 24 40 24 40 23 40 23 -88.3879 32.9342 151.5363 -10.1905 169.6308 -179.8222 -1.5711 -32.7225 147.387 147.229 -32.6615 -179.9772 -1.7747 0.0698 178.2723 -179.9758 -1.961 -0.0229 177.992 -0.0626 -179.8982 -179.7279 0.4366 0.1094 -179.1381 179.7895 0.542 176.9173 -3.1314 -2.7479 177.2034 -179.8575 -2.005 0.0358 177.8884 179.9622 -2.0347 0.0688 178.0719 -0.0271 179.8117 -178.2312 1.6076 -0.0672 179.1561 -178.0832 1.1402 5.3999 -116.0991 122.4512 -174.5521 63.9489 -57.5008 -0.0998 179.3009 -177.9575 1.4431 -0.11 179.3724 -178.1172 1.3652 0.0586 -179.9821 -179.3402 0.6192 0.0453 -179.9141 -179.4354 0.6052 152.2172 -27.976 -30.4984 149.3085 -4.7062 177.0193 177.9872 -0.2873 -176.8327 1.9105 0.5402 179.2834 -178.4068 1.4578 -0.1837 179.681 -0.3159 179.2229 -179.019 0.5199 0.4158 -179.6365 -179.4482 0.4995 -0.168 179.8847 -179.7057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2222999999998 AuxInfo=1/0/N:19,16,17,24,25,14,15,22,23,8,9,10,11,13,7,5,6,18,21,12,20,3,2,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:41OO1OO1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s2s6;s1s12;s7;s7;s14;s15;;s16s17;s1s4s18;s3s18;s18;s21;s22;s23s24;s8;s9;s10;s11;s13;s13;s14;s15;s16;s17;s19;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.610989 0.000000 3.812445 5.902748 0.000000 2.265319 3.569423 3.133216 0.000000 6.503434 5.028799 10.078017 7.246960 0.000000 3.761298 2.372608 7.368003 4.652858 2.806739 0.000000 7.966974 6.481772 11.525307 8.668520 1.480224 4.286956 0.000000 5.762165 4.780047 9.178530 6.360939 1.405291 2.424834 2.500459 0.000000 6.102150 4.221974 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13.460401 14.687278 14.849525 2.463519 15.427693 3.837562 1.417385 2.817097 0.000000 4.145367 5.245310 4.232465 4.874996 10.249276 7.404232 11.731742 9.713997 9.478043 8.350904 8.077741 5.920550 5.545393 12.623674 12.414266 14.013229 13.824827 2.466157 14.576747 3.814613 2.836138 1.408296 2.448648 0.000000 4.994643 6.290822 3.736165 5.194653 11.269203 8.410072 12.756180 10.676317 10.536055 9.294806 9.135975 6.916388 6.418061 13.570465 13.511687 14.971334 14.918160 2.842968 15.607117 4.328465 2.451412 2.438403 1.409355 1.414958 0.000000 6.469937 5.833617 9.698345 6.943340 2.181370 3.443508 2.749130 1.095318 3.436407 2.165593 3.911471 4.726113 5.011938 2.761437 4.058728 4.054588 5.028459 8.665898 5.033890 7.254889 9.779779 9.088459 11.089944 10.479285 11.402541 0.000000 7.140006 4.898185 10.383520 7.633208 2.183600 3.443431 2.751996 3.436306 1.095378 3.914245 2.163587 4.671698 6.020222 4.060325 2.762570 5.028813 4.054127 8.879756 5.033383 7.778530 10.101352 8.897618 11.172642 10.090566 11.165942 4.347345 0.000000 4.065251 4.065835 7.363654 4.691784 3.446096 2.193476 4.694095 2.158928 3.914349 1.095308 3.446289 2.811511 2.622894 5.065475 5.883520 6.437614 7.099147 6.280606 7.343121 4.879563 7.391984 6.762112 8.695470 8.161908 9.031017 2.470610 5.009358 0.000000 5.020690 2.493308 8.220392 5.641224 3.461426 2.164334 4.718274 3.911271 2.182392 3.427900 1.095078 2.674259 4.205289 5.902363 5.098380 7.121801 6.471254 6.533842 7.372248 5.594663 7.779446 6.455603 8.764737 7.608306 8.687874 5.006286 2.509389 4.342775 0.000000 2.113447 3.131170 4.949409 2.329515 5.326092 2.902396 6.724490 4.312732 5.268983 2.969844 4.243650 2.180755 1.107878 7.186188 7.846408 8.588250 9.147979 3.999041 9.482912 2.542680 5.006619 4.739208 6.347764 6.135620 6.822319 4.805971 6.270046 2.420118 4.673991 0.000000 2.056370 3.175005 5.946062 3.692785 5.270648 2.870955 6.664797 4.265221 5.216048 2.934426 4.201770 2.191539 1.103066 7.292990 7.630109 8.666734 8.951935 4.426641 9.419601 3.284031 5.660470 4.692817 6.824282 6.043349 6.985998 4.750311 6.224446 2.402226 4.644111 1.809913 0.000000 8.398142 7.388388 11.259726 8.473638 2.750451 5.043333 2.183621 2.764824 4.061301 4.052595 5.025662 6.440080 6.947509 1.095832 3.438323 2.169831 3.915791 10.426241 3.437620 8.987360 11.459831 10.924026 12.795879 12.311252 13.182051 2.275879 4.559771 4.528751 6.036490 6.605655 6.875548 0.000000 8.787212 6.818410 12.320787 9.524191 2.748566 5.040422 2.183408 4.058441 2.762385 5.026224 4.047756 6.406380 7.562869 3.438235 1.095784 3.915978 2.170095 10.760078 3.437851 9.617034 12.039467 10.721156 13.130151 11.926012 13.077082 4.558207 2.275960 6.025171 4.565249 7.827463 7.482532 4.350031 0.000000 10.853653 9.697519 13.733388 10.949917 4.706083 7.368997 3.453683 5.085895 5.895640 6.454164 7.107525 8.819974 9.400818 2.173078 3.916121 1.095613 3.437717 12.899301 2.179896 11.469460 13.942105 13.353063 15.272231 14.728887 15.633839 4.549719 6.032282 6.952781 8.033632 9.093691 9.269119 2.491633 5.011586 0.000000 11.160152 9.268001 14.611280 11.777050 4.705075 7.367170 3.453562 5.894429 5.083926 7.109699 6.449479 8.795423 9.867391 3.915958 2.173030 3.437721 1.095612 13.169171 2.179861 11.967701 14.419161 13.188075 15.550343 14.408738 15.543991 6.032402 4.548201 8.014137 6.989572 10.017305 9.735708 5.011399 2.491942 4.346400 0.000000 12.051901 10.490022 15.246763 12.399539 5.439685 8.306299 3.950156 6.294080 6.293496 7.679479 7.675699 9.801357 10.644373 3.442997 3.443044 2.182469 2.182401 14.115511 1.095487 12.775556 15.270880 14.356815 16.518380 15.669451 16.701489 6.040939 6.039600 8.395651 8.425538 10.555093 10.491048 4.341654 4.341878 2.515119 2.515009 0.000000 2.396334 3.292872 4.580511 3.857903 8.156185 5.334023 9.632972 7.632605 7.424375 6.292468 6.040727 3.880452 3.630489 10.554628 10.305170 11.934652 11.714448 2.158254 12.471680 2.680847 3.427493 1.092991 3.909813 2.181830 3.437239 8.417684 8.086754 6.176448 5.663581 4.427825 4.079208 10.291369 9.827355 12.676846 12.305242 13.562832 0.000000 5.785679 7.342313 2.698619 5.167034 12.036514 9.233149 13.503699 11.328423 11.432454 9.954257 10.075281 7.791810 7.105314 14.143379 14.410460 15.545703 15.789406 3.456119 16.326656 4.722792 2.180280 3.915136 1.098059 3.443972 2.178083 11.958970 12.123195 9.567755 9.739596 7.178631 7.772588 13.614253 14.111463 16.092457 16.511135 17.412680 5.007846 0.000000 4.782610 5.593331 5.326639 5.794397 10.583236 7.794740 12.046649 10.132166 9.742938 8.805615 8.357126 6.355212 6.120064 13.022513 12.624653 14.391085 14.031898 3.454728 14.865592 4.684489 3.930327 2.174468 3.441486 1.094216 2.183077 10.932015 10.291097 8.688504 7.814687 6.838643 6.521558 12.789349 12.055902 15.159422 14.547582 15.950742 2.519655 4.349717 0.000000 6.059187 7.267067 4.619836 6.272025 12.294780 9.441246 13.779666 11.732962 11.519999 10.356071 10.116703 7.949587 7.488218 14.623138 14.496225 16.020380 15.904685 3.938439 16.627502 5.423797 3.440146 3.434383 2.169403 2.183123 1.095503 12.471604 12.112039 10.106311 9.616053 7.914723 8.026251 14.254135 14.024511 16.698395 16.501350 17.720926 4.350200 2.499208 2.521077 0.000000 5.145953 6.863022 0.990420 3.798443 10.947565 8.311850 12.357818 10.122244 10.538615 8.806632 9.285105 7.021820 6.179618 12.805938 13.413357 14.186739 14.737858 3.261040 15.103070 3.863065 1.975923 4.422093 2.499461 4.684322 3.900779 10.635357 11.314870 8.317706 9.147340 5.911533 6.918308 12.153457 13.278346 14.616546 15.558931 16.166591 5.373559 2.314076 5.762817 4.608725 0.000000 0.9532081 0.0611004 0.0588456 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= 257 257 259 259 259 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 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= 16653 NPrTT= 86478 LenC2= 12148 LenP2D= 37950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.48D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 41 MxSgA2= 41. 1 Closed 1 0 1 -1108.88487817362 -1109.01635331119 -0.131475137573 -1109.13299710331 -0.116643792117 -1108.40631499973 0.726682103580 -1109.22612315348 -0.819808153744 -1109.28574821178 -0.059625058300 -1109.28917078749 -0.003422575714 -1109.28934249487 -0.000171707379 -1109.28937506547 -0.000032570606 -1109.28937881222 -0.000003746745 -1109.28935219337 0.000026618846 -1109.28935250867 -0.000000315295 -1109.28935245638 0.000000052285 -1109.28935266041 -0.000000204021 -1109.28935267435 -0.000000013948 -1109.28935267494 -0.000000000588 -1109.28935267496 -0.000000000018 -1109.28935267502 -0.000000000062 -1109.28935268 18 1.105145927369e+03 -6.344248614159e+03 2.251738782591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.65212488e-01 2.48891253e-01 -7.19812886e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 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 0.005386421 -0.003820131 -0.016393824 0.037109053 -0.063614767 0.014071326 0.004280319 0.028219457 0.006266233 -0.009900575 0.032246898 0.061511368 -0.011279708 0.001771243 0.000250572 0.009696248 -0.003620741 0.000431297 0.010456275 0.000045700 -0.000121347 -0.001112607 0.006206021 0.003607297 0.001689203 -0.007255900 -0.003264881 0.003115598 0.010162898 -0.000486050 0.001554646 -0.011979882 -0.000814512 -0.040811893 0.056892871 -0.010941883 0.001750729 0.009761566 -0.007368216 0.001357592 0.005353967 0.004639394 0.001147515 -0.005350104 -0.004571210 -0.004932326 0.004467207 0.008439248 -0.005164325 -0.004375950 -0.008297376 0.006762182 -0.004542906 0.001626815 -0.010974860 0.000127539 0.000104843 0.009739343 -0.023147014 -0.047228123 0.000974920 -0.007676479 0.001844825 -0.013589289 -0.002688017 -0.001038276 -0.003238935 0.001471841 0.000387550 0.001285853 -0.010707036 -0.002797326 0.009137261 -0.009462213 -0.002540750 -0.002409734 0.002763468 0.000179696 -0.002500435 -0.002666578 -0.000074848 0.001947425 0.003044135 -0.000022319 0.001674878 0.000314867 0.000145827 -0.001415711 -0.001098761 -0.000530963 -0.006486124 -0.000029340 0.004060824 0.002793831 0.001119601 0.003241866 0.002763280 -0.001195772 -0.003371724 -0.002287352 0.001500952 0.003625095 -0.002403035 -0.001477210 -0.003614812 -0.004838358 0.000042671 0.000044559 0.002257841 0.001785397 0.000607911 0.007180862 0.004139139 0.000131231 -0.000339361 -0.004183187 -0.000865066 0.002501829 -0.001521105 -0.000594592 -0.002878475 -0.001024339 -0.000279680 0.063614767 0.013340661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1109.30899815550 -1109.30907953235 -0.000081376850 -1109.30907714595 0.000002386402 -1109.30916065105 -0.000083505096 -1109.30916047786 0.000000173181 -1109.30916098902 -0.000000511155 -1109.30916111448 -0.000000125464 -1109.30916114389 -0.000000029407 -1109.30916114479 -0.000000000901 -1109.30916114525 -0.000000000454 -1109.30916114524 0.000000000008 -1109.30916115 11 1.103860776228e+03 -6.286978044208e+03 2.223946207338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799128 -18.798051 -18.760201 -18.752241 -10.023003 -9.994896 -9.982753 -9.960793 -9.937024 -9.929823 -9.929114 -9.928067 -9.925881 -9.922004 -9.920803 -9.920064 -9.919730 -9.917880 -9.917599 -9.917412 -9.917223 -9.917061 -9.916945 -9.913303 -9.907528 -1.001534 -0.980810 -0.955216 -0.922377 -0.804194 -0.785534 -0.782902 -0.728008 -0.710808 -0.695096 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13241 0.85926 0.94962 0.90880 0.99296 1.26874 1.15226 0.20866 0.46647 0.33641 1.13255 0.85913 0.97790 0.86922 1.28261 1.11350 0.96425 0.39292 0.26456 0.35008 1.13232 0.85940 0.95244 0.89791 1.14536 1.17336 1.13225 0.34067 0.41028 0.35313 1.13254 0.85913 0.97797 0.86047 1.24594 1.03183 1.09518 0.39370 0.35358 0.26448 1.17440 0.81384 0.75867 0.45562 0.91250 0.92357 0.75014 -0.11240 -0.25085 0.21171 1.17436 0.81388 0.75181 0.47445 0.89651 0.91999 0.79162 -0.08492 -0.26858 0.22459 1.17436 0.81386 0.75433 0.45114 0.90332 0.89412 0.80273 -0.12349 -0.12181 0.11294 1.17437 0.81396 0.74853 0.57390 0.92236 0.92970 0.76535 0.09184 0.15269 0.23506 1.17437 0.81397 0.74933 0.57650 0.92777 0.92594 0.76275 0.08553 0.13670 0.24170 1.17438 0.81394 0.75046 0.58601 0.92985 0.93161 0.74875 0.06293 0.11244 0.24330 1.17440 0.81396 0.75401 0.57393 0.92995 0.94628 0.72763 0.08644 0.14753 0.21137 1.17463 0.81375 0.79223 0.35248 0.91948 0.86699 0.67468 0.05690 0.05892 0.17556 1.17432 0.81408 0.73958 0.67019 0.70841 0.92979 0.98127 0.05943 0.14470 0.19571 1.17439 0.81401 0.75185 0.56033 0.92677 0.88823 0.79590 0.08565 0.17989 0.21236 1.17439 0.81401 0.75182 0.56080 0.92259 0.89083 0.79735 0.06528 0.18815 0.22556 1.17442 0.81412 0.75499 0.52879 0.91762 0.89674 0.78982 0.00990 0.13052 0.21838 1.17442 0.81412 0.75505 0.52898 0.92164 0.89503 0.78753 0.03537 0.11661 0.20597 1.17427 0.81393 0.74836 0.46870 0.87472 0.87347 0.88434 -0.07327 0.06724 0.02206 1.17443 0.81416 0.75659 0.53301 0.94009 0.87824 0.78120 0.14649 0.02922 0.18351 1.17463 0.81384 0.80426 0.24916 0.87659 0.76044 0.80525 0.08346 0.16763 0.07070 1.17447 0.81386 0.77490 0.34747 0.95715 0.78200 0.78282 -0.00049 0.11057 0.08245 1.17442 0.81397 0.75833 0.56407 0.94925 0.81584 0.83230 0.11195 0.11988 0.15317 1.17432 0.81415 0.74540 0.52975 0.89938 0.86133 0.87636 0.10527 0.18711 0.20014 1.17437 0.81418 0.75130 0.52386 0.89917 0.85409 0.86569 -0.02578 0.20577 0.18887 1.17445 0.81414 0.76028 0.51511 0.93371 0.82303 0.83660 0.11297 0.13418 0.08737 0.51595 0.24137 0.51567 0.23979 0.51798 0.24051 0.50954 0.21418 0.50090 0.23830 0.50993 0.23536 0.51660 0.24348 0.51647 0.24296 0.51574 0.25512 0.51573 0.25494 0.51548 0.25151 0.51014 0.21041 0.51281 0.26741 0.51491 0.25135 0.51535 0.25426 0.48423 0.15860 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 O 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 -0.275607 -0.206709 -0.397123 -0.214822 0.362808 0.306312 0.338500 -0.407764 -0.394557 -0.353671 -0.365505 0.114387 -0.417487 -0.389379 -0.390750 -0.235302 -0.234716 0.146176 -0.236935 0.194051 0.174802 -0.293179 -0.393214 -0.251530 -0.191831 0.242687 0.244537 0.241511 0.276281 0.260797 0.254713 0.239919 0.240572 0.229141 0.229329 0.233015 0.279456 0.219787 0.233740 0.230392 0.357166 0.00000 -4.47745201e-01 4.09932738e-01 -4.71280670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1381 1.0419 -1.1979 1.9534 -83.1036 -136.1825 -148.0619 -0.8378 2.4220 4.4932 39.3458 -13.7332 -25.6126 -0.8378 2.4220 4.4932 196.5567 2.4145 -24.3053 -33.2780 -8.8826 74.0811 35.3619 -2.5398 -13.1873 5.8405 -16067.1409 -1001.7485 -613.7803 159.7106 587.5950 107.2258 -150.1254 92.3496 -153.9471 -3521.7420 -3664.0251 -259.5830 377.5362 -20.6874 24.0012 0 -1109.3091611 8.73E-9 2.126E-5 29.2526264,-10.2102995,-19.0423269,-0.6228869,1.8007252,3.3405672 C01 [X(C21H16O4)] -0.4477452 0.4099327 -0.4712807 @ 0.000036543 0.000012509 0.000030746 0.000041751 -0.000045322 0.000012152 -0.000006204 0.000004016 0.000024127 0.000003797 -0.000009525 -0.000051104 -0.000019817 0.000011783 -0.000026163 0.000060321 -0.000040600 -0.000012284 0.000022653 -0.000007666 0.000014361 -0.000012127 -0.000006163 0.000009942 0.000022862 0.000006673 0.000008211 -0.000013378 0.000016824 -0.000000946 -0.000034704 -0.000012110 0.000009714 -0.000077323 0.000089276 0.000014973 -0.000021879 -0.000062421 -0.000025097 0.000004679 -0.000012387 -0.000008113 -0.000012164 0.000007192 -0.000002253 0.000011556 0.000011567 0.000006287 0.000010131 -0.000012740 -0.000011902 -0.000031075 0.000020964 0.000033172 -0.000022903 0.000007680 0.000006637 -0.000037181 0.000015999 0.000003316 0.000004644 -0.000033288 -0.000046869 0.000006341 -0.000006508 -0.000004983 0.000006211 0.000028886 0.000041727 0.000014381 -0.000013135 0.000001325 -0.000010059 -0.000013812 -0.000023338 0.000009574 0.000002827 -0.000003451 0.000016484 -0.000001572 0.000004648 0.000007163 -0.000005319 0.000001904 0.000006483 0.000000367 -0.000001016 0.000004321 0.000012261 0.000010276 0.000029492 0.000015568 0.000003205 -0.000009398 0.000010397 0.000000854 -0.000016985 0.000003008 -0.000001535 -0.000003145 0.000003830 -0.000008082 -0.000003208 -0.000000424 0.000007021 -0.000000566 0.000002144 -0.000001468 0.000006514 -0.000001070 -0.000004038 -0.000002295 -0.000009693 -0.000009883 -0.000000094 -0.000002611 0.000001128 0.000003311 -0.000003219 0.000003113 0.000005293 0.000015815 -0.000006313 316.2222999999998 AuxInfo=1/0/N:19,16,17,24,25,14,15,22,23,8,9,10,11,13,7,5,6,18,21,12,20,3,2,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:41OO1OO1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s2s6;s1s12;s7;s7;s14;s15;;s16s17;s1s4s18;s3s18;s18;s21;s22;s23s24;s8;s9;s10;s11;s13;s13;s14;s15;s16;s17;s19;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000271863 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:19,16,17,24,25,14,15,22,23,8,9,10,11,13,7,5,6,18,21,12,20,3,2,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:41OO1OO1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s2s6;s1s12;s7;s7;s14;s15;;s16s17;s1s4s18;s3s18;s18;s21;s22;s23s24;s8;s9;s10;s11;s13;s13;s14;s15;s16;s17;s19;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2512.inp" -scrdir="/scratch/" chk=000271863-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 000271863 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 16 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 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 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 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 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| 0.000135 0.000044 0.068425 0.026826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.043197e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1849.8619318062 282 664 282 87 87 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 0 316.2222999999998 AuxInfo=1/0/N:19,16,17,24,25,14,15,22,23,8,9,10,11,13,7,5,6,18,21,12,20,3,2,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:41OO1OO1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s2s6;s1s12;s7;s7;s14;s15;;s16s17;s1s4s18;s3s18;s18;s21;s22;s23s24;s8;s9;s10;s11;s13;s13;s14;s15;s16;s17;s19;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.718574 0.000000 4.173877 5.923301 0.000000 2.336771 3.580765 2.853387 0.000000 6.650260 5.119102 9.994694 7.149392 0.000000 3.847885 2.414530 7.337810 4.564876 2.866615 0.000000 8.124113 6.578851 11.415422 8.563573 1.489531 4.356146 0.000000 5.835887 4.870361 9.168185 6.354474 1.423351 2.456533 2.536024 0.000000 6.258119 4.252962 9.590209 6.795142 1.425369 2.456395 2.537889 2.440534 0.000000 4.430779 3.707813 7.840005 5.053105 2.465519 1.421755 3.830860 1.406894 2.819247 0.000000 4.976993 2.849672 8.332520 5.599826 2.463274 1.421874 3.828691 2.816451 1.403781 2.444261 0.000000 2.472105 1.262283 6.042303 3.418601 4.361922 1.496055 5.851355 3.845797 3.808244 2.563396 2.508671 0.000000 1.461160 2.439686 5.191612 2.724473 5.284315 2.597901 6.739075 4.393422 5.053921 2.986871 3.896933 1.542524 0.000000 8.825929 7.554396 11.890345 9.060164 2.534461 5.232224 1.423001 3.034179 3.771987 4.416230 4.949793 6.703589 7.387736 0.000000 9.039181 7.243866 12.462756 9.623704 2.533452 5.230770 1.422966 3.769899 3.033636 4.951419 4.412524 6.685351 7.723300 2.441876 0.000000 10.231240 8.910119 13.279116 10.453689 3.831345 6.612060 2.465420 4.420140 4.955132 5.814095 6.227866 8.093120 8.792216 1.410632 2.820562 0.000000 10.415684 8.648468 13.794462 10.946150 3.830636 6.610898 2.465318 4.954025 4.419163 6.230254 5.810071 8.078019 9.075931 2.820391 1.410658 2.442863 0.000000 2.381828 4.061990 2.425651 2.463842 8.694907 5.852606 10.177203 7.990370 8.124513 6.600778 6.765402 4.388191 3.720590 10.883254 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2.817096 0.000000 4.145367 5.245309 4.232465 4.874996 10.249276 7.404232 11.731743 9.713997 9.478043 8.350903 8.077741 5.920550 5.545393 12.623674 12.414266 14.013229 13.824826 2.466157 14.576746 3.814613 2.836139 1.408296 2.448647 0.000000 4.994643 6.290821 3.736164 5.194653 11.269202 8.410072 12.756180 10.676317 10.536054 9.294805 9.135974 6.916387 6.418060 13.570464 13.511686 14.971334 14.918159 2.842967 15.607117 4.328464 2.451412 2.438402 1.409354 1.414957 0.000000 6.469936 5.833618 9.698345 6.943340 2.181370 3.443508 2.749130 1.095318 3.436407 2.165593 3.911472 4.726113 5.011938 2.761437 4.058728 4.054589 5.028459 8.665897 5.033891 7.254889 9.779779 9.088459 11.089944 10.479285 11.402540 0.000000 7.140006 4.898185 10.383520 7.633207 2.183600 3.443430 2.751996 3.436306 1.095378 3.914245 2.163587 4.671699 6.020221 4.060325 2.762570 5.028813 4.054127 8.879756 5.033383 7.778530 10.101352 8.897619 11.172641 10.090566 11.165942 4.347344 0.000000 4.065250 4.065836 7.363654 4.691784 3.446097 2.193476 4.694095 2.158928 3.914350 1.095308 3.446289 2.811511 2.622894 5.065475 5.883521 6.437614 7.099147 6.280606 7.343121 4.879563 7.391984 6.762113 8.695470 8.161908 9.031017 2.470610 5.009358 0.000000 5.020690 2.493309 8.220393 5.641224 3.461426 2.164334 4.718274 3.911271 2.182391 3.427900 1.095077 2.674260 4.205289 5.902362 5.098380 7.121800 6.471253 6.533843 7.372247 5.594664 7.779447 6.455604 8.764737 7.608306 8.687874 5.006286 2.509389 4.342776 0.000000 2.113447 3.131171 4.949410 2.329515 5.326092 2.902396 6.724489 4.312732 5.268983 2.969843 4.243649 2.180755 1.107878 7.186187 7.846408 8.588250 9.147978 3.999041 9.482912 2.542681 5.006619 4.739208 6.347765 6.135620 6.822319 4.805970 6.270045 2.420117 4.673991 0.000000 2.056370 3.175005 5.946061 3.692784 5.270649 2.870955 6.664798 4.265221 5.216048 2.934426 4.201770 2.191539 1.103066 7.292990 7.630110 8.666734 8.951935 4.426641 9.419601 3.284030 5.660470 4.692816 6.824281 6.043348 6.985997 4.750311 6.224446 2.402226 4.644111 1.809913 0.000000 8.398141 7.388388 11.259726 8.473637 2.750450 5.043333 2.183621 2.764824 4.061300 4.052595 5.025661 6.440080 6.947509 1.095831 3.438323 2.169832 3.915790 10.426241 3.437620 8.987360 11.459831 10.924026 12.795879 12.311251 13.182050 2.275879 4.559770 4.528751 6.036489 6.605654 6.875548 0.000000 8.787211 6.818410 12.320787 9.524191 2.748566 5.040421 2.183409 4.058442 2.762385 5.026224 4.047757 6.406380 7.562869 3.438236 1.095785 3.915978 2.170095 10.760078 3.437851 9.617034 12.039467 10.721157 13.130150 11.926012 13.077082 4.558208 2.275960 6.025171 4.565248 7.827462 7.482532 4.350031 0.000000 10.853652 9.697519 13.733388 10.949916 4.706082 7.368996 3.453682 5.085895 5.895640 6.454164 7.107525 8.819974 9.400818 2.173078 3.916121 1.095614 3.437717 12.899301 2.179897 11.469460 13.942104 13.353063 15.272230 14.728887 15.633839 4.549719 6.032282 6.952781 8.033631 9.093690 9.269119 2.491633 5.011586 0.000000 11.160151 9.268001 14.611279 11.777049 4.705074 7.367169 3.453561 5.894429 5.083926 7.109699 6.449479 8.795423 9.867390 3.915958 2.173029 3.437720 1.095611 13.169171 2.179861 11.967700 14.419161 13.188075 15.550342 14.408737 15.543990 6.032402 4.548201 8.014137 6.989572 10.017304 9.735707 5.011398 2.491942 4.346400 0.000000 12.051901 10.490023 15.246763 12.399539 5.439685 8.306299 3.950156 6.294080 6.293497 7.679480 7.675700 9.801357 10.644374 3.442998 3.443044 2.182469 2.182402 14.115511 1.095488 12.775556 15.270880 14.356815 16.518380 15.669451 16.701489 6.040940 6.039600 8.395652 8.425538 10.555093 10.491049 4.341655 4.341879 2.515119 2.515009 0.000000 2.396335 3.292872 4.580511 3.857903 8.156185 5.334023 9.632972 7.632605 7.424375 6.292468 6.040726 3.880452 3.630489 10.554628 10.305170 11.934652 11.714448 2.158253 12.471679 2.680846 3.427494 1.092991 3.909813 2.181830 3.437239 8.417684 8.086754 6.176448 5.663582 4.427826 4.079208 10.291369 9.827355 12.676846 12.305241 13.562832 0.000000 5.785679 7.342312 2.698619 5.167034 12.036514 9.233149 13.503699 11.328423 11.432454 9.954257 10.075281 7.791810 7.105314 14.143379 14.410460 15.545703 15.789405 3.456119 16.326656 4.722792 2.180279 3.915135 1.098059 3.443971 2.178083 11.958969 12.123195 9.567755 9.739597 7.178632 7.772587 13.614253 14.111463 16.092457 16.511134 17.412681 5.007846 0.000000 4.782610 5.593330 5.326638 5.794396 10.583236 7.794740 12.046649 10.132166 9.742938 8.805614 8.357125 6.355212 6.120063 13.022512 12.624653 14.391085 14.031897 3.454727 14.865591 4.684489 3.930328 2.174467 3.441485 1.094216 2.183076 10.932014 10.291097 8.688504 7.814687 6.838642 6.521556 12.789348 12.055901 15.159422 14.547582 15.950742 2.519654 4.349716 0.000000 6.059187 7.267067 4.619835 6.272026 12.294780 9.441246 13.779666 11.732962 11.519999 10.356071 10.116702 7.949586 7.488218 14.623138 14.496225 16.020380 15.904684 3.938439 16.627501 5.423797 3.440146 3.434383 2.169402 2.183123 1.095503 12.471604 12.112039 10.106311 9.616054 7.914723 8.026251 14.254135 14.024511 16.698395 16.501349 17.720926 4.350200 2.499208 2.521077 0.000000 5.145953 6.863022 0.990420 3.798443 10.947565 8.311850 12.357818 10.122244 10.538615 8.806632 9.285105 7.021819 6.179618 12.805938 13.413357 14.186739 14.737857 3.261041 15.103070 3.863065 1.975923 4.422093 2.499462 4.684323 3.900779 10.635357 11.314870 8.317706 9.147340 5.911533 6.918307 12.153456 13.278346 14.616545 15.558930 16.166591 5.373559 2.314077 5.762818 4.608725 0.000000 C21H16O4 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 0 316.2222999999998 AuxInfo=1/0/N:19,16,17,24,25,14,15,22,23,8,9,10,11,13,7,5,6,18,21,12,20,3,2,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:41OO1OO1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s2s6;s1s12;s7;s7;s14;s15;;s16s17;s1s4s18;s3s18;s18;s21;s22;s23s24;s8;s9;s10;s11;s13;s13;s14;s15;s16;s17;s19;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9532081 0.0611004 0.0588456 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= 16653 NPrTT= 86478 LenC2= 12148 LenP2D= 37950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.48D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 41 MxSgA2= 41. 1 Closed 1 0 1 -1108.91135186090 -1109.02773387102 -0.116382010113 -1109.10939117870 -0.081657307686 -1108.52910176663 0.580289412069 -1109.26522155820 -0.736119791568 -1109.30179343991 -0.036571881707 -1109.30821608865 -0.006422648743 -1109.30897631385 -0.000760225194 -1109.30900481719 -0.000028503349 -1109.30901072918 -0.000005911981 -1109.30915297190 -0.000142242727 -1109.30915318657 -0.000000214665 -1109.30915322669 -0.000000040124 -1109.30915338097 -0.000000154277 -1109.30915340064 -0.000000019669 -1109.30915340203 -0.000000001388 -1109.30915340212 -0.000000000096 -1109.30915340212 0.000000000004 -1109.30915340 18 1.103860815298e+03 -6.286978264034e+03 2.223946363528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489514. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 1.03D+03 2.32D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.46D+02 3.76D+00. 123 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 7.06D-01 7.67D-02. 123 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 4.97D-04 1.53D-03. 104 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 9.68D-08 2.65D-05. 17 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.19D-11 2.18D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.14D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 616 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.730 21.639 220.288 5.873 4.061 124.670 723.172 62.344 498.905 18.518 10.434 234.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3779.300S 2018-03-15T09:35:50.000+01:00 -18.79913 -18.79806 -18.76021 -18.75224 -10.02300 -9.99490 -9.98275 -9.96079 -9.93702 -9.92982 -9.92912 -9.92807 -9.92587 -9.92200 -9.92080 -9.92006 -9.91973 -9.91788 -9.91760 -9.91741 -9.91722 -9.91706 -9.91694 -9.91330 -9.90753 -1.00153 -0.98081 -0.95522 -0.92238 -0.80419 -0.78553 -0.78290 -0.72801 -0.71081 -0.69510 -0.68530 -0.68238 -0.67947 -0.66059 -0.59938 -0.57955 -0.57495 -0.56943 -0.54473 -0.54209 -0.52343 -0.50201 -0.49256 -0.48355 -0.47014 -0.45790 -0.43729 -0.43110 -0.42928 -0.42546 -0.40920 -0.40423 -0.40361 -0.39383 -0.39148 -0.38980 -0.38556 -0.38155 -0.37819 -0.36558 -0.35701 -0.34855 -0.34339 -0.34271 -0.33718 -0.32281 -0.32184 -0.31757 -0.31246 -0.30677 -0.30349 -0.29822 -0.29569 -0.26158 -0.25226 -0.24394 -0.23747 -0.23736 -0.22007 -0.21692 -0.20911 -0.20552 -0.10513 -0.07647 -0.05511 -0.05139 -0.04673 -0.03595 -0.00071 0.00032 0.02855 0.05190 0.07756 0.08009 0.08470 0.09089 0.10004 0.10535 0.10673 0.12171 0.12378 0.13117 0.13299 0.13681 0.13683 0.14755 0.14960 0.15497 0.16089 0.16841 0.17290 0.17403 0.19146 0.19379 0.19667 0.20060 0.20772 0.20944 0.21459 0.21767 0.22757 0.24084 0.24936 0.25177 0.25993 0.26540 0.26705 0.26854 0.27380 0.27620 0.28308 0.28760 0.29970 0.30174 0.30988 0.31547 0.31650 0.32643 0.32919 0.33289 0.33606 0.34605 0.34678 0.34939 0.35056 0.35460 0.35933 0.36314 0.36486 0.37133 0.37751 0.37856 0.38089 0.38465 0.38639 0.38837 0.39409 0.39979 0.40731 0.41101 0.41683 0.42071 0.42171 0.42689 0.42919 0.43727 0.44562 0.45161 0.45326 0.46020 0.46680 0.46895 0.47545 0.48426 0.49160 0.49225 0.50382 0.50872 0.52065 0.54334 0.54961 0.55398 0.59125 0.59698 0.60543 0.60975 0.61268 0.61567 0.62123 0.62960 0.63618 0.64555 0.64893 0.66223 0.67429 0.68665 0.69643 0.70421 0.72055 0.72998 0.74678 0.75427 0.76675 0.77322 0.80168 0.81598 0.84063 0.85549 0.86373 0.87614 0.88630 0.90842 0.91385 0.91887 0.92185 0.92984 0.94412 0.95037 0.96140 0.96736 0.97756 0.98543 0.99123 1.01956 1.02819 1.04735 1.05252 1.06209 1.08010 1.09958 1.11874 1.12105 1.13233 1.15121 1.16316 1.19150 1.21277 1.22664 1.23702 1.25083 1.26332 1.29847 1.30565 1.32032 1.37915 1.45210 1.46507 1.47447 1.66165 1.71126 1.72398 1.75763 22.25183 22.28101 22.41718 22.49472 22.50306 22.54389 22.54886 22.55883 22.56241 22.57188 22.58056 22.61205 22.65720 22.66407 22.66807 22.68211 22.69716 22.72621 22.76035 22.76722 22.78412 41.51289 41.52533 41.53681 41.56555 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 O 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 -0.275670 -0.206766 -0.397147 -0.214873 0.362964 0.306292 0.338541 -0.407807 -0.394586 -0.353692 -0.365511 0.114515 -0.417608 -0.389395 -0.390830 -0.235325 -0.234686 0.146322 -0.236960 0.194217 0.174770 -0.293309 -0.393281 -0.251564 -0.191800 0.242682 0.244561 0.241525 0.276293 0.260820 0.254738 0.239895 0.240597 0.229146 0.229308 0.233029 0.279488 0.219807 0.233767 0.230373 0.357160 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 O O O O C C C C C C C C C C C C C C C C C C C C C -0.275670 -0.206766 -0.039987 -0.214873 0.362964 0.306292 0.338541 -0.165125 -0.150025 -0.112167 -0.089218 0.114515 0.097951 -0.149500 -0.150233 -0.006178 -0.005378 0.146322 -0.003932 0.194217 0.174770 -0.013821 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