Gaussian 09 GINC-KIMIK2020 CBGUSER 000278572 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 381.1495609999998 0 1 AuxInfo=1/0/N:27,25,26,23,24,20,18,17,22,15,21,13,14,16,19,12,11,10,3,4,6,8,9,5,2,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,15.3,17.2,21.1,23.1,27.4/rA:45P4OOOOO1OOO1NN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s13;s2s10s14;s5s15;s10;s6s10s11;s18;s11s12s20;s7;s22;s22;s23;s24;s25s26;s13;s14;s15;s16;s17;s17;s3;s4;s18;s20;s8;s12;s12;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24303.inp" -scrdir="/scratch/" chk=000278572.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 000278572 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 31 16 16 16 16 16 16 16 16 14 14 14 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 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 5 6 7 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 20 20 22 22 23 23 24 24 25 25 26 26 27 5 7 8 9 15 16 13 34 14 35 17 19 22 38 16 18 19 19 21 21 39 40 14 15 28 16 29 17 30 31 32 33 20 36 21 37 23 24 25 41 26 42 27 43 27 44 45 1.6296 1.6658 1.6423 1.4591 1.4473 1.4515 1.4164 0.9841 1.4261 0.987 1.4545 1.2095 1.3839 0.9924 1.4729 1.3847 1.5032 1.3792 1.359 1.3781 1.0027 1.011 1.5563 1.5449 1.1152 1.557 1.1094 1.5367 1.112 1.1275 1.1084 1.1152 1.3721 1.1086 1.4406 1.083 1.399 1.4071 1.4003 1.0924 1.3928 1.0882 1.3967 1.0918 1.4023 1.091 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 5 5 7 7 8 15 13 14 1 1 1 16 16 18 19 21 21 39 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 13 13 17 2 2 2 10 10 14 5 5 5 15 15 32 10 10 20 6 6 10 18 18 21 11 11 12 7 7 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 1 1 1 1 1 2 3 4 5 7 8 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 8 9 8 9 9 16 34 35 17 22 38 18 19 19 21 39 40 40 14 15 28 15 28 28 13 16 29 16 29 29 13 17 30 17 30 30 10 14 31 14 31 31 15 32 33 32 33 33 20 36 36 10 11 11 21 37 37 12 20 20 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 26 45 45 103.7216 101.9271 115.5135 94.9324 118.3096 119.1514 111.7629 111.7254 110.7415 116.6835 120.7398 117.9359 121.6141 117.8393 120.5455 121.228 121.367 120.0362 117.801 110.6829 112.56 103.2183 104.3907 112.9464 113.2805 108.7779 108.0291 110.3289 105.0781 112.4147 111.9775 106.6457 106.9681 104.7821 113.0871 112.9079 111.7703 108.4393 106.9735 103.8839 115.9125 108.4631 112.4078 103.6509 108.2675 111.9049 111.4609 111.1901 110.1866 120.6814 117.7861 121.5324 115.7707 127.644 116.5838 118.2964 120.9077 120.7942 116.4466 122.6392 120.9053 125.0544 112.5903 122.3493 117.8726 123.051 119.0271 118.4165 119.6375 121.9457 120.8739 119.12 120.0056 120.3619 119.7141 119.924 120.1099 120.0325 119.8443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 7 8 9 5 8 9 5 7 9 16 16 16 15 15 15 34 34 34 35 35 35 1 1 1 1 1 18 18 18 19 19 19 16 16 19 19 16 16 18 18 21 21 19 19 39 39 40 40 3 3 3 15 15 15 28 28 28 3 3 3 14 14 14 28 28 28 4 4 4 13 13 13 29 29 29 2 2 2 13 13 13 30 30 30 10 10 36 36 18 18 37 37 7 7 24 24 7 7 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 5 5 5 7 7 7 8 8 8 15 15 15 16 16 16 13 13 13 14 14 14 17 17 17 22 22 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 17 17 17 22 22 22 38 38 38 13 17 30 10 14 31 14 15 28 13 16 29 15 32 33 23 24 2 14 31 2 14 31 20 36 20 36 6 11 6 11 6 10 12 20 11 20 11 20 4 16 29 4 16 29 4 16 29 2 17 30 2 17 30 2 17 30 2 10 31 2 10 31 2 10 31 5 32 33 5 32 33 5 32 33 21 37 21 37 11 12 11 12 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 26 45 26 45 25 45 25 45 -50.4271 47.7385 178.467 -72.6019 -176.17 56.8283 158.7301 -96.1067 30.2756 -17.9721 103.302 -137.911 -120.5145 5.1752 124.253 -68.0582 48.3336 170.8276 79.8513 -166.5949 -43.8911 158.5046 -83.0286 38.599 -4.7963 174.3263 65.2582 -55.0143 177.4674 -114.3594 125.368 -2.1503 -178.3739 1.5395 1.2336 -178.8531 -2.7369 177.6838 177.6411 -1.9382 -177.9421 1.5795 178.3534 -0.5701 173.5101 -7.5465 3.9519 -177.1047 -142.6972 101.8253 -20.2062 95.955 -19.5224 -141.554 -27.5307 -143.0081 94.9603 -97.1336 145.5716 17.4138 22.9621 -94.3327 137.5095 146.2313 28.9365 -99.2212 -106.4393 14.6225 140.1558 9.555 130.6168 -103.8499 131.8702 -107.0681 18.4652 -178.8275 64.9363 -58.4361 -61.7222 -177.9584 58.6693 67.0242 -49.2119 -172.5843 -0.1532 -179.6915 179.9368 0.3984 -0.2268 -179.1034 179.3121 0.4355 178.1809 -4.4021 -0.8601 176.5568 -178.5106 1.6901 0.6392 -179.1601 -0.0243 179.6979 -177.5483 2.1739 0.4722 -179.5049 -179.7333 0.2895 1.1079 179.7788 -178.6119 0.059 -1.3351 179.9915 178.642 -0.0314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 270 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 45 45 45 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= 20503 NPrTT= 104816 LenC2= 17598 LenP2D= 54239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.91D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00309 0.00450 0.00696 0.00784 0.00954 0.01105 0.01254 0.01330 0.01450 0.01808 0.01843 0.01929 0.01980 0.02001 0.02024 0.02067 0.02087 0.02097 0.02104 0.02113 0.02126 0.02134 0.02147 0.02223 0.02234 0.02461 0.02670 0.03240 0.03628 0.04044 0.04299 0.04986 0.05334 0.05483 0.05678 0.05948 0.06065 0.06405 0.06427 0.07219 0.07495 0.08230 0.08995 0.10626 0.10859 0.12814 0.12862 0.13115 0.13822 0.15357 0.15816 0.15912 0.15990 0.15997 0.15999 0.16000 0.16001 0.16008 0.16020 0.16034 0.16357 0.16503 0.17128 0.18795 0.19328 0.21367 0.21633 0.21992 0.22081 0.22197 0.22488 0.22960 0.23683 0.24338 0.24823 0.24948 0.25001 0.25413 0.26474 0.27492 0.28039 0.29090 0.29439 0.30923 0.31440 0.32076 0.32235 0.32528 0.32588 0.32708 0.32954 0.33537 0.34474 0.34594 0.34643 0.34777 0.34987 0.35157 0.35618 0.35832 0.36913 0.37684 0.38528 0.39941 0.40599 0.41768 0.41931 0.42305 0.43198 0.44062 0.45131 0.45553 0.45790 0.45882 0.46052 0.46998 0.47273 0.48316 0.48679 0.49031 0.49457 0.50097 0.50516 0.51199 0.52132 0.55108 0.73436 0.99755 RFO step: Lambda=-1.02342359D-07. 1 2 3 0.00171163 0.00000302 0.00000000 0.00000181 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D114 D115 D116 3.22033 3.31465 3.23353 2.98510 2.82032 2.81909 2.76897 1.87437 2.76613 1.87712 2.82541 2.39064 2.69230 1.87140 2.75688 2.60332 2.79086 2.60973 2.55442 2.60009 1.92000 1.92561 2.93968 2.92747 2.07949 2.92788 2.08805 2.90144 2.08671 2.09166 2.08313 2.08558 2.60812 2.06014 2.73475 2.06248 2.67066 2.67162 2.67348 2.07071 2.67261 2.06763 2.67135 2.06934 2.67650 2.06999 2.06834 1.82521 1.78618 1.99491 1.70358 2.04486 2.06585 1.89908 1.92242 1.92534 2.11947 2.13994 2.01712 2.12450 2.03892 2.11975 2.11080 2.12974 2.05428 2.09912 1.94326 1.96385 1.82320 1.80104 1.97165 1.96554 1.94719 1.88761 1.95626 1.77481 1.94464 1.94482 1.85081 1.86323 1.89434 2.00437 1.92500 1.92099 1.91433 1.84230 1.92768 2.03568 1.83213 1.91223 1.83898 1.89332 1.93164 1.93170 1.93334 1.93244 2.10873 2.02883 2.14552 2.06091 2.18717 2.03507 2.03974 2.10665 2.13671 2.03050 2.15198 2.10070 2.15569 2.00682 2.12055 2.07000 2.10850 2.10459 2.07790 2.07931 2.12582 2.10954 2.07763 2.09600 2.10065 2.08406 2.09847 2.08749 2.09824 2.09742 -0.89289 0.87613 3.13154 -1.17163 -3.00289 1.05691 2.81602 -1.60303 0.60567 -0.10608 2.03884 -2.17420 -2.52229 -0.31568 1.74978 -1.11294 0.89930 3.03683 1.24161 -3.10376 -0.95302 2.74943 -1.46463 0.65870 -0.40601 2.75244 0.81001 -1.28214 2.88117 -2.32613 1.86490 -0.25497 -3.12191 0.00484 0.01397 3.14073 -0.04075 3.10940 3.10628 -0.02676 -3.11053 0.02180 3.14093 -0.00506 3.13567 -0.00166 0.00485 -3.13248 -2.81889 1.45580 -0.61786 1.35374 -0.65476 -2.72842 -0.77371 -2.78220 1.42732 -1.61576 2.61449 0.43196 0.48075 -1.57220 2.52847 2.61230 0.55936 -1.62316 -1.45015 0.68015 2.75728 0.60184 2.73214 -1.47392 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-0.00001 0.00004 -0.00002 0.00013 0.00008 -0.00016 0.00005 0.00006 -0.00016 -0.00010 -0.00012 -0.00005 0.00007 0.00021 -0.00002 0.00008 -0.00029 -0.00013 -0.00031 0.00024 0.00039 -0.00006 -0.00003 0.00001 -0.00015 0.00011 0.00012 0.00000 -0.00015 -0.00025 0.00050 -0.00025 0.00014 -0.00001 -0.00004 0.00004 0.00006 -0.00009 0.00003 0.00003 0.00001 -0.00005 0.00004 0.00000 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00239 -0.00254 -0.00229 -0.00014 0.00022 -0.00005 0.00553 0.00532 0.00533 0.00067 0.00019 0.00042 -0.00027 -0.00050 -0.00037 0.00141 0.00161 0.00136 -0.00064 -0.00067 -0.00081 0.00142 0.00193 0.00185 -0.00012 -0.00036 -0.00122 -0.00103 -0.00117 -0.00133 -0.00115 -0.00129 0.00013 -0.00008 0.00025 0.00003 -0.00041 -0.00008 -0.00052 -0.00019 0.00049 0.00013 0.00027 -0.00014 0.00043 0.00083 -0.00040 0.00000 0.00028 0.00042 0.00030 0.00008 0.00022 0.00010 0.00020 0.00034 0.00023 -0.00077 -0.00028 -0.00076 -0.00054 -0.00005 -0.00053 -0.00052 -0.00003 -0.00051 0.00032 0.00013 0.00026 0.00020 0.00000 0.00013 0.00048 0.00028 0.00041 0.00196 0.00189 0.00154 0.00168 0.00161 0.00125 0.00208 0.00201 0.00165 -0.00024 -0.00043 -0.00001 -0.00020 0.00019 -0.00023 0.00039 -0.00004 -0.00008 0.00000 0.00018 0.00027 0.00004 0.00013 -0.00020 -0.00011 -0.00007 -0.00001 -0.00015 -0.00009 0.00012 0.00002 0.00003 -0.00007 -0.00001 -0.00001 -0.00007 -0.00007 -0.00001 -0.00002 0.00008 0.00008 3.22027 3.31475 3.23359 2.98487 2.82043 2.81904 2.76916 1.87443 2.76616 1.87716 2.82590 2.39059 2.69220 1.87142 2.75697 2.60328 2.79087 2.60978 2.55439 2.60012 1.91997 1.92560 2.93948 2.92751 2.07951 2.92791 2.08806 2.90136 2.08665 2.09166 2.08309 2.08557 2.60809 2.06017 2.73476 2.06246 2.67067 2.67164 2.67345 2.07069 2.67259 2.06763 2.67133 2.06933 2.67644 2.06999 2.06833 1.82507 1.78587 1.99512 1.70357 2.04476 2.06612 1.89901 1.92226 1.92539 2.11906 2.13997 2.01721 2.12461 2.03882 2.11974 2.11076 2.12972 2.05432 2.09910 1.94340 1.96393 1.82304 1.80110 1.97171 1.96539 1.94709 1.88748 1.95621 1.77488 1.94485 1.94480 1.85089 1.86294 1.89420 2.00405 1.92524 1.92138 1.91428 1.84227 1.92769 2.03554 1.83223 1.91235 1.83898 1.89317 1.93139 1.93220 1.93309 1.93258 2.10872 2.02880 2.14556 2.06098 2.18708 2.03509 2.03977 2.10666 2.13667 2.03053 2.15199 2.10066 2.15572 2.00681 2.12053 2.06998 2.10849 2.10461 2.07791 2.07930 2.12583 2.10956 2.07761 2.09600 2.10065 2.08407 2.09846 2.08750 2.09826 2.09740 -0.89528 0.87359 3.12925 -1.17177 -3.00267 1.05686 2.82155 -1.59771 0.61100 -0.10541 2.03903 -2.17378 -2.52256 -0.31618 1.74941 -1.11153 0.90091 3.03819 1.24097 -3.10443 -0.95383 2.75085 -1.46270 0.66055 -0.40613 2.75208 0.80879 -1.28318 2.88000 -2.32746 1.86376 -0.25625 -3.12178 0.00476 0.01422 3.14076 -0.04116 3.10932 3.10576 -0.02694 -3.11005 0.02194 3.14120 -0.00521 3.13610 -0.00083 0.00445 -3.13248 -2.81861 1.45622 -0.61756 1.35381 -0.65454 -2.72832 -0.77351 -2.78186 1.42754 -1.61653 2.61420 0.43120 0.48021 -1.57225 2.52794 2.61179 0.55933 -1.62367 -1.44983 0.68027 2.75754 0.60204 2.73214 -1.47378 2.67586 -1.47723 0.60004 3.04969 1.00637 -1.14431 -1.18787 3.05199 0.90131 0.99714 -1.04618 3.08632 0.00334 3.13108 -3.12216 0.00558 -0.00846 3.12814 -3.13594 0.00065 3.13715 -0.01974 -0.02210 3.10419 3.13780 0.01461 0.01245 -3.11074 0.01279 -3.13509 -3.11353 0.02177 0.00676 -3.12913 3.12944 -0.00645 0.00583 3.13876 -3.12941 0.00352 -0.01576 3.13449 3.12009 -0.01284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.009055 0.001711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.523410e-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 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 5 6 7 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 20 20 22 22 23 23 24 24 25 25 26 26 27 5 7 8 9 15 16 13 34 14 35 17 19 22 38 16 18 19 19 21 21 39 40 14 15 28 16 29 17 30 31 32 33 20 36 21 37 23 24 25 41 26 42 27 43 27 44 45 1.7041 1.754 1.7111 1.5796 1.4924 1.4918 1.4653 0.9919 1.4638 0.9933 1.4951 1.2651 1.4247 0.9903 1.4589 1.3776 1.4769 1.381 1.3517 1.3759 1.016 1.019 1.5556 1.5492 1.1004 1.5494 1.1049 1.5354 1.1042 1.1069 1.1023 1.1036 1.3802 1.0902 1.4472 1.0914 1.4133 1.4138 1.4147 1.0958 1.4143 1.0941 1.4136 1.095 1.4163 1.0954 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 5 5 7 7 8 15 13 14 1 1 1 16 16 18 19 21 21 39 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 13 13 17 2 2 2 10 10 14 5 5 5 15 15 32 10 10 20 6 6 10 18 18 21 11 11 12 7 7 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 1 1 1 1 1 2 3 4 5 7 8 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 8 9 8 9 9 16 34 35 17 22 38 18 19 19 21 39 40 40 14 15 28 15 28 28 13 16 29 16 29 29 13 17 30 17 30 30 10 14 31 14 31 31 15 32 33 32 33 33 20 36 36 10 11 11 21 37 37 12 20 20 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 26 45 45 104.577 102.3406 114.3 97.6082 117.1621 118.3644 108.8093 110.1463 110.3139 121.4368 122.6095 115.5727 121.7247 116.8218 121.4527 120.9402 122.025 117.7014 120.2707 111.3409 112.5202 104.4619 103.1921 112.9674 112.6173 111.5656 108.152 112.0855 101.689 111.4195 111.4298 106.0438 106.7551 108.5375 114.8417 110.2943 110.0647 109.6832 105.5562 110.4477 116.6361 104.9732 109.5628 105.3659 108.4794 110.6749 110.6783 110.7723 110.7209 120.8215 116.2436 122.9291 118.0816 125.3154 116.6009 116.8683 120.7022 122.4247 116.3388 123.2995 120.3612 123.5119 114.9825 121.4984 118.6021 120.8079 120.584 119.0552 119.1358 121.8004 120.8678 119.0393 120.0919 120.3581 119.4078 120.2332 119.6044 120.2205 120.1732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 7 8 9 5 8 9 5 7 9 16 16 16 15 15 15 34 34 34 35 35 35 1 1 1 1 1 18 18 18 19 19 19 16 16 19 19 16 16 18 18 21 21 19 19 39 39 40 40 3 3 3 15 15 15 28 28 28 3 3 3 14 14 14 28 28 28 4 4 4 13 13 13 29 29 29 2 2 2 13 13 13 30 30 30 10 10 36 36 18 18 37 37 7 7 24 24 7 7 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 5 5 5 7 7 7 8 8 8 15 15 15 16 16 16 13 13 13 14 14 14 17 17 17 22 22 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 17 17 17 22 22 22 38 38 38 13 17 30 10 14 31 14 15 28 13 16 29 15 32 33 23 24 2 14 31 2 14 31 20 36 20 36 6 11 6 11 6 10 12 20 11 20 11 20 4 16 29 4 16 29 4 16 29 2 17 30 2 17 30 2 17 30 2 10 31 2 10 31 2 10 31 5 32 33 5 32 33 5 32 33 21 37 21 37 11 12 11 12 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 26 45 26 45 25 45 25 -51.1588 50.1987 179.4239 -67.1296 -172.053 60.5567 161.3462 -91.847 34.7025 -6.0779 116.8169 -124.5727 -144.5165 -18.087 100.2552 -63.7667 51.5259 173.9974 71.1389 -177.8322 -54.6041 157.5308 -83.9171 37.7408 -23.2627 157.7034 46.4103 -73.4614 165.0789 -133.2772 106.8512 -14.6085 -178.8725 0.2775 0.8006 179.9505 -2.3351 178.1554 177.9766 -1.533 -178.2205 1.2492 179.9621 -0.2901 179.6605 -0.0953 0.2781 -179.4777 -161.5105 83.4114 -35.4008 77.5634 -37.5147 -156.3269 -44.3305 -159.4086 81.7792 -92.5761 149.799 24.7497 27.5447 -90.0802 144.8705 149.6739 32.049 -93.0004 -83.0874 38.9695 157.9804 34.4831 156.5399 -84.4492 153.288 -84.6552 34.3557 174.6222 57.5527 -65.6522 -68.1564 174.7742 51.5692 57.013 -60.0565 176.7386 0.2054 179.4227 -178.8862 0.331 -0.4957 179.2424 -179.6983 0.0398 179.7504 -1.1314 -1.2766 177.8416 179.7804 0.8297 0.725 -178.2257 0.737 -179.6269 -178.3832 1.2529 0.3807 -179.2874 179.3023 -0.3658 0.3346 179.8379 -179.2977 0.2056 -0.902 179.5944 178.7633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.1495609999998 AuxInfo=1/0/N:27,25,26,23,24,20,18,17,22,15,21,13,14,16,19,12,11,10,3,4,6,8,9,5,2,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,15.3,17.2,21.1,23.1,27.4/rA:45P4OOOOO1OOO1NN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s13;s2s10s14;s5s15;s10;s6s10s11;s18;s11s12s20;s7;s22;s22;s23;s24;s25s26;s13;s14;s15;s16;s17;s17;s3;s4;s18;s20;s8;s12;s12;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.979857 0.000000 5.217704 3.216886 0.000000 4.724026 3.270808 3.571193 0.000000 1.629584 3.623085 3.816723 4.068529 0.000000 8.132150 3.690750 5.696488 4.448763 7.052657 0.000000 1.665850 4.988064 5.408119 3.797435 2.591997 7.536418 0.000000 1.642309 5.199323 6.282762 5.480966 2.541440 8.237508 2.437763 0.000000 1.459063 6.200466 5.837055 5.793860 2.613933 9.439712 2.685006 2.675920 0.000000 5.945255 2.372437 4.690852 2.664163 5.054258 2.302940 5.265045 6.044867 7.293466 0.000000 8.004957 4.586253 7.060087 4.736109 7.316174 2.324363 7.138288 7.799376 9.414173 2.453042 0.000000 8.450730 6.227803 8.775258 5.903114 8.181646 4.649679 7.381336 7.964999 9.860485 4.140620 2.326894 0.000000 4.194766 2.400432 1.416423 2.425784 2.879773 5.138735 4.173392 5.153955 5.062179 3.659765 6.102213 7.606610 0.000000 5.112223 2.418797 2.446498 1.426058 4.024868 3.931055 4.611902 5.889864 6.145070 2.568674 4.877886 6.485961 1.556270 0.000000 3.859158 1.447261 2.464111 3.199656 2.352007 5.004953 4.141934 4.385655 4.932198 3.418754 5.793906 7.219726 1.544862 2.450231 0.000000 5.616564 1.451453 3.300338 2.415047 4.429453 2.725850 5.220121 5.995702 6.836367 1.472876 3.783362 5.611926 2.471245 1.557037 2.399784 0.000000 2.626741 2.398773 3.741706 3.442668 1.454477 5.761526 2.966351 2.887522 3.913963 3.762832 5.960703 6.913739 2.570966 3.318888 1.536699 3.288302 0.000000 5.211017 2.998591 5.267308 2.615413 4.666637 3.559876 4.328583 5.153494 6.607973 1.384742 2.824771 3.680835 3.994918 3.122143 3.669821 2.495021 3.432838 0.000000 7.426148 3.480009 5.802837 3.922363 6.522999 1.209498 6.708234 7.418034 8.789334 1.503227 1.379186 3.612070 4.969000 3.746477 4.737405 2.548915 5.188936 2.508589 0.000000 6.060280 4.249052 6.635045 3.748307 5.765924 4.053995 5.027053 5.750226 7.468484 2.395667 2.456482 2.452382 5.356423 4.425879 4.983824 3.753266 4.558823 1.372109 2.851282 0.000000 7.443812 4.888788 7.407791 4.668241 7.014512 3.529663 6.450792 7.103267 8.862478 2.762697 1.359019 1.378133 6.262115 5.143830 5.897824 4.234367 5.716083 2.414992 2.385912 1.440640 0.000000 2.654576 5.265964 5.062646 3.264455 3.226603 7.498367 1.383856 3.781243 3.284494 5.339481 7.266933 7.654459 3.935269 4.223416 4.409225 5.185756 3.640888 4.553454 6.755373 5.330254 6.682329 0.000000 3.054239 5.619280 4.566397 3.665959 3.366750 8.022721 2.469074 4.538617 3.206822 6.026425 8.145720 8.794961 3.762390 4.330689 4.552889 5.553269 4.114899 5.498869 7.451496 6.445670 7.731651 1.399035 0.000000 3.891664 5.689434 5.769812 3.104516 4.402220 7.233324 2.321836 4.703101 4.621491 5.147477 6.735502 6.903002 4.586194 4.386089 5.141250 5.295782 4.456971 4.256005 6.407138 4.783195 6.059256 1.407081 2.458423 0.000000 4.451803 6.316188 4.844644 3.852813 4.612770 8.253617 3.705724 5.910306 4.529884 6.464194 8.487281 9.208937 4.259603 4.551890 5.376213 5.968689 5.216360 6.071537 7.772689 6.991524 8.161630 2.397852 1.400251 2.807051 0.000000 5.053409 6.380789 5.983593 3.338968 5.404796 7.504802 3.609655 6.032576 5.605113 5.669899 7.168614 7.452526 4.997678 4.610716 5.878688 5.738158 5.487151 4.993575 6.797140 5.521980 6.625656 2.405161 2.818816 1.392750 2.425310 0.000000 5.281585 6.659894 5.549166 3.697083 5.490029 8.001292 4.149053 6.543582 5.572497 6.297344 8.034221 8.600805 4.842241 4.678746 5.975500 6.048210 5.807565 5.848822 7.463812 6.587142 7.662117 2.771288 2.432829 2.424949 1.396704 1.402252 0.000000 3.532420 3.330907 1.993101 2.534080 2.489963 6.058795 3.485267 4.755570 4.225616 4.368999 6.782316 8.051709 1.115250 2.240335 2.234342 3.394538 2.685515 4.405903 5.762607 5.699031 6.762912 3.078982 2.697346 3.909987 3.267631 4.315347 4.032656 0.000000 6.061361 3.260752 2.530858 2.088927 4.968689 4.021123 5.535058 6.947580 6.978178 3.233610 5.281273 7.036962 2.229210 1.109387 3.358531 2.224411 4.381559 3.979621 4.095104 5.190590 5.723064 4.950553 4.860232 5.010444 4.782893 4.941694 4.814583 2.848947 0.000000 4.297479 2.037748 2.561134 4.256461 2.679507 5.621555 4.923831 4.784685 5.190929 4.322036 6.611497 8.118686 2.227242 3.345101 1.112026 3.205216 2.205816 4.681942 5.507535 5.962042 6.804365 5.262287 5.242665 6.130245 6.093056 6.863592 6.840231 2.878228 4.082323 0.000000 6.646146 2.040403 3.538006 3.315395 5.352007 2.196868 6.326488 7.030330 7.819080 2.119516 3.916716 6.026512 3.132807 2.243640 3.124406 1.127463 4.245298 3.403858 2.545622 4.514111 4.685753 6.239341 6.494079 6.329529 6.795276 6.645727 6.859717 4.166791 2.424915 3.659286 0.000000 3.045580 2.713269 4.580254 4.402361 2.086820 6.052167 3.613350 2.731689 4.317664 4.168446 6.124482 6.964066 3.536436 4.227475 2.199192 3.856106 1.108433 3.810666 5.458741 4.761027 5.846810 4.531428 5.097365 5.319114 6.266933 6.445565 6.854178 3.755562 5.289779 2.506643 4.716114 0.000000 2.758219 2.659009 4.199657 2.808202 2.137616 5.428627 2.440954 2.937548 4.163398 3.219977 5.298048 6.048102 2.836208 3.106355 2.200907 3.115876 1.115193 2.574043 4.681356 3.628559 4.892697 3.076963 3.861832 3.617683 4.890000 4.703135 5.242140 2.860506 4.207882 3.132144 4.203586 1.823566 0.000000 5.888654 3.002307 0.984126 4.045146 4.378808 5.286017 6.122982 6.786860 6.592828 4.619103 6.880749 8.759376 2.001678 2.718737 2.601917 3.151568 4.075591 5.404104 5.558677 6.759046 7.381294 5.885611 5.498386 6.530536 5.792903 6.772978 6.418911 2.849293 2.713373 2.489572 3.105170 4.756007 4.593727 0.000000 4.923414 4.134393 3.728648 0.987045 4.422162 5.226901 3.915616 5.891542 5.804376 3.608378 5.545294 6.613761 2.779679 2.001224 3.856399 3.286263 4.087450 3.517705 4.769407 4.532883 5.450317 3.046964 3.213462 2.804088 3.089044 2.678223 2.818194 2.582025 2.284794 4.849323 4.072743 5.122295 3.495474 4.349876 0.000000 4.124585 2.904954 4.804746 2.228092 3.683455 4.439371 3.239353 4.188046 5.509105 2.139547 3.932880 4.612187 3.424802 2.895925 3.121029 2.687725 2.594689 1.108569 3.504519 2.168548 3.441091 3.535952 4.509472 3.438617 5.224463 4.349921 5.155855 3.623006 3.898463 4.180551 3.771367 3.129435 1.591523 5.105394 3.064579 0.000000 5.879495 4.991281 7.262620 4.248149 5.877779 5.136722 4.740380 5.432351 7.251421 3.381969 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7.624319 2.393711 4.914090 4.887666 5.954387 7.808299 8.594724 4.476650 4.305480 5.083001 5.559597 4.457278 5.644919 7.116272 6.510009 7.552986 1.413760 2.466538 0.000000 4.606083 6.708435 5.153763 4.662359 4.823933 8.494084 3.765973 6.134690 4.682518 7.358153 9.374263 10.649595 4.568621 4.993297 5.625646 6.486277 5.455294 7.512425 8.388180 8.605962 9.468585 2.431685 1.414743 2.829547 0.000000 5.200137 6.439884 5.826810 3.628518 5.436886 7.674652 3.700244 6.264396 5.875447 6.359148 8.026488 8.941372 4.857408 4.537970 5.804171 5.951220 5.487887 6.256103 7.317739 7.079378 7.923081 2.437416 2.839212 1.414284 2.445921 0.000000 5.443578 6.879060 5.572246 4.343288 5.609278 8.110899 4.238724 6.785882 5.796957 7.050383 8.818750 9.981417 4.895643 4.872011 6.046411 6.397472 5.921103 7.167435 7.956476 8.118005 8.887792 2.816748 2.460072 2.455807 1.413619 1.416343 0.000000 3.777748 3.360307 2.040419 2.696700 2.676417 5.774853 3.690372 5.040445 4.550977 4.605273 6.920877 8.520164 1.100418 2.228626 2.218552 3.389923 2.724809 5.040601 5.731465 6.371992 7.181699 3.218689 3.105482 3.767569 3.538391 4.139210 4.033734 0.000000 6.161795 3.361773 2.616105 2.140046 5.039449 3.495865 5.599168 7.088740 7.173133 3.050521 4.834670 6.698493 2.212753 1.104948 3.394587 2.207358 4.335515 3.945765 3.642427 5.069642 5.404063 4.950316 5.139320 4.681065 5.025308 4.574712 4.746515 2.737083 0.000000 4.323034 2.120058 2.564257 4.115436 2.619925 5.633289 5.045652 4.943526 5.207115 4.444392 6.767395 8.378816 2.192226 3.341177 1.104239 3.189260 2.177169 4.904781 5.576528 6.244202 7.039480 5.304069 5.425913 5.988706 6.188197 6.693690 6.780926 2.786082 4.165226 0.000000 6.846238 2.145765 2.966881 3.370109 5.374161 2.162039 6.717643 7.401238 7.991068 2.046428 3.808803 5.907901 2.845511 2.184981 3.026755 1.106860 4.299836 3.321911 2.442749 4.432359 4.573870 6.519355 6.843789 6.452273 7.058432 6.696317 6.988768 3.903601 2.402924 3.501279 0.000000 3.218102 2.658925 4.648099 4.022218 2.120244 6.547538 3.870199 3.000524 4.567545 4.573411 6.824623 7.790267 3.544092 4.127634 2.183546 3.937022 1.102345 4.274728 5.987050 5.417886 6.597082 4.717923 5.398398 5.342024 6.500351 6.462197 6.972693 3.793763 5.216130 2.525391 4.760664 0.000000 2.915247 2.728879 4.224335 2.458024 2.149108 6.015416 2.707459 3.186352 4.410952 3.938211 6.231911 7.198923 2.807458 3.020454 2.185712 3.374584 1.103642 3.582001 5.402746 4.770411 5.982418 3.257359 4.145924 3.623062 5.114493 4.713508 5.360407 2.827188 4.070251 3.097375 4.385080 1.814963 0.000000 6.152390 2.967721 0.991876 4.119482 4.581769 4.331438 6.393719 7.110047 6.898938 4.205700 6.183588 8.248841 2.032729 2.721197 2.649139 2.792522 4.141547 5.247298 4.809306 6.535534 6.891639 6.077228 5.928210 6.431136 6.113897 6.611561 6.453026 2.882639 2.832762 2.572759 2.388832 4.800857 4.600719 0.000000 4.706813 3.905969 3.981184 0.993327 4.179567 5.240364 3.630981 5.544710 5.847843 3.757787 5.674594 6.869923 2.784920 2.034426 3.599970 3.320608 3.617016 3.811697 4.829142 4.850597 5.679638 2.960890 3.637908 2.399686 3.791396 2.654294 3.366364 2.605039 2.399516 4.624797 4.148301 4.564958 2.854543 4.528295 0.000000 5.475805 2.599555 5.206101 2.541173 4.650298 4.453676 4.949660 5.338652 7.007345 2.101080 3.903086 4.609040 3.971609 3.151918 3.425458 2.639967 3.234907 1.090180 3.453355 2.174663 3.430167 5.273177 6.291600 4.975629 6.930554 5.783675 6.712459 4.515637 4.042225 4.388218 3.666938 3.358052 2.609391 5.181772 3.424717 0.000000 7.671602 4.869237 7.535416 4.556654 7.078344 5.209453 6.921977 7.226183 9.241104 3.389307 3.450313 2.740758 6.392788 5.292981 5.919929 4.628571 5.684786 2.152723 3.947593 1.091415 2.231424 7.252983 8.423579 6.620107 8.954024 7.307485 8.457813 6.940472 5.909801 6.825628 5.412337 5.607871 4.985809 7.397963 5.303339 2.530146 0.000000 2.317645 6.454451 7.545655 6.340846 3.556864 10.097296 3.088938 0.990300 3.005823 7.936596 10.076824 10.547806 6.369895 7.031202 5.604321 7.436821 4.121928 7.274030 9.412840 8.145840 9.543897 4.479917 5.216853 5.403447 6.613383 6.761438 7.284943 5.914346 8.001973 5.899348 8.383855 3.953804 4.121800 8.070029 6.333617 6.184784 7.910180 0.000000 10.161519 6.747595 9.236708 6.500581 9.466203 5.593274 9.352967 9.763998 11.719508 4.746284 3.258660 1.016019 8.313737 7.014967 7.996912 6.197042 8.035507 4.035105 4.461822 2.674356 2.099538 9.524056 10.633028 8.726575 10.969200 9.159034 10.290603 8.977654 7.346661 8.843478 6.652917 7.972640 7.391174 8.942110 7.221037 4.817695 2.540406 10.446300 0.000000 10.917481 6.882621 9.052015 6.799606 10.014016 4.719339 10.160702 10.727174 12.430031 4.667783 2.468786 1.018991 8.370325 7.002259 8.218864 6.089346 8.575993 4.465661 3.848886 3.359787 2.057908 10.163235 11.117716 9.369671 11.302101 9.613621 10.596353 9.145409 7.123098 8.995681 6.260353 8.610892 8.033507 8.637498 7.542103 5.466230 3.752071 11.499916 1.764769 0.000000 2.859117 6.306151 5.104350 5.077224 3.371074 9.021259 2.772140 4.523032 2.551564 7.585801 9.868626 11.100085 4.425783 5.343343 4.969827 6.581770 4.476680 7.616627 8.830630 8.812096 9.864043 2.187297 1.095772 3.459375 2.186261 3.934699 3.453585 3.353363 5.753824 5.301230 7.231432 5.364344 4.438936 6.041249 4.479917 6.818175 9.070922 4.935308 11.355699 11.847013 0.000000 4.270353 5.743538 6.231010 3.202964 4.708880 7.573104 2.570259 4.790557 5.352568 5.720764 7.429955 7.950622 4.906856 4.528287 5.280383 5.572072 4.500497 5.177998 6.900388 5.883782 7.001948 2.168441 3.446172 1.094143 3.923259 2.197321 3.457921 4.377445 5.012804 6.259876 6.555081 5.235077 3.511475 6.879294 2.613517 4.486696 5.849747 5.246919 7.979649 8.777663 4.347378 0.000000 5.238252 7.340920 5.356314 5.522341 5.385696 9.052568 4.660811 6.862873 5.040694 8.106699 10.132229 11.536354 5.050766 5.633827 6.180648 7.122335 6.154297 8.383236 9.075130 9.521791 10.326366 3.422171 2.169017 3.924579 1.095049 3.440288 2.179388 4.022389 5.558031 6.597904 7.572150 7.200173 5.957573 6.338078 4.693717 7.833144 9.928420 7.320952 11.907134 12.148288 2.503946 5.018201 0.000000 6.148283 6.906397 6.474606 3.912589 6.342173 7.649876 4.565697 7.068046 6.913449 6.437897 7.815226 8.583934 5.515570 4.908979 6.473095 6.244054 6.209496 6.292739 7.251146 6.940198 7.677203 3.429180 3.934493 2.172894 3.441077 1.095394 2.183643 4.943267 4.825123 7.429113 6.970842 7.142401 5.340826 7.178949 3.006556 5.957591 7.143474 7.556450 8.779743 9.214260 5.029842 2.528842 4.349613 0.000000 6.510678 7.613342 6.052741 5.035573 6.599148 8.400991 5.332992 7.876444 6.794592 7.601491 9.199481 10.416931 5.566010 5.438476 6.847876 6.974694 6.874855 7.824629 8.351902 8.723611 9.360440 3.911264 3.450245 3.447193 2.180328 2.182276 1.094520 4.777446 5.100353 7.560320 7.452922 7.944716 6.327869 6.906956 4.074174 7.484884 9.119191 8.377086 10.773349 10.955940 4.356191 4.366358 2.513571 2.518050 0.000000 0.2795411 0.0991113 0.0946771 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= 303 303 303 303 303 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 104816 LenC2= 16966 LenP2D= 51770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 9.39D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 294 294 295 295 297 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1687.19520783164 -1686.92184968512 0.273358146519 -1687.59466630727 -0.672816622147 -1687.68694783291 -0.092281525641 -1687.88003125446 -0.193083421552 -1687.90036605611 -0.020334801649 -1687.90224786175 -0.001881805640 -1687.90265180423 -0.000403942473 -1687.90269044035 -0.000038636128 -1687.90248948226 0.000200958091 -1687.90249132021 -0.000001837947 -1687.90249112813 0.000000192078 -1687.90249431135 -0.000003183216 -1687.90249448768 -0.000000176332 -1687.90249449458 -0.000000006901 -1687.90249449482 -0.000000000239 -1687.90249449483 -0.000000000008 -1687.90249449481 0.000000000017 -1687.90249449 18 1.682538003159e+03 -9.810301210325e+03 3.516693203451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14114046e+00 -1.75387083e+00 1.21597084e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 15 8 8 8 8 8 8 8 8 7 7 7 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 1 1 0.078940210 -0.010648727 0.024505812 0.009863981 0.014895975 0.007432930 -0.008513049 0.019274195 -0.025485994 -0.004099131 -0.023889047 0.004656274 0.006550756 0.018246111 -0.016848622 0.040830442 0.033557608 -0.054297349 0.006706446 -0.018295974 0.006978705 0.006450636 0.008049057 0.042289490 -0.137257300 0.020585950 -0.017148273 -0.002940875 -0.008664667 -0.000003897 0.000588335 -0.005963049 0.007359638 -0.002715942 0.005940452 -0.003255023 -0.003450611 -0.003172591 0.004373325 0.000356749 0.002089243 0.000324361 -0.005196255 0.001103462 0.009062299 0.020607307 0.002761601 -0.006835157 0.014966518 0.012061300 -0.004654784 -0.005403714 0.009181186 -0.005140827 -0.041273563 -0.026727985 0.044986960 0.003988177 -0.005638513 0.005808704 0.008833564 0.004721715 -0.011245046 0.007833567 -0.020504965 -0.004153692 -0.006227861 0.005993347 -0.000335418 -0.003328136 0.000936364 0.001339659 -0.005973318 0.004128536 -0.009796979 0.006690436 -0.011929694 -0.001219776 -0.000466380 -0.007298732 -0.010788528 0.011395378 0.000384081 0.002480547 -0.000547781 0.006199018 0.001447190 -0.008298541 -0.006576504 0.000480284 -0.005408825 -0.017024424 0.008333664 0.002245760 -0.003705809 -0.003137366 -0.006535383 0.011248942 -0.000793688 0.004494890 0.003368268 -0.000709710 -0.002433983 -0.002341158 0.000620337 0.017634110 -0.006118556 -0.001242856 -0.004532314 -0.002126307 0.004348518 0.005021809 0.001705352 -0.003432729 -0.007716924 -0.006129283 0.009397534 0.006394644 0.002176974 -0.005307195 0.000247161 0.001921021 0.002236657 0.001747771 0.000120275 0.002892630 -0.001200961 0.000821316 -0.001624918 0.001612046 -0.002372347 -0.000174156 -0.000479841 -0.002343016 -0.003723533 0.137257300 0.018500914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1687.95955655280 -1687.95956985419 -0.000013301387 -1687.95956860010 0.000001254086 -1687.95957006837 -0.000001468271 -1687.95957011381 -0.000000045434 -1687.95957012500 -0.000000011196 -1687.95957012653 -0.000000001524 -1687.95957012654 -0.000000000016 -1687.95957012650 0.000000000038 -1687.95957013 9 1.680821227091e+03 -9.558599101736e+03 3.391979051526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.553296 -18.831403 -18.826866 -18.824285 -18.791551 -18.787595 -18.781679 -18.779179 -18.725250 -14.061289 -14.030717 -13.985774 -10.016874 -10.003734 -10.001288 -9.999797 -9.979344 -9.977113 -9.976740 -9.976583 -9.967485 -9.938261 -9.936052 -9.935345 -9.933251 -9.930711 -9.919093 -6.521588 -4.738202 -4.737738 -4.737366 -1.021590 -0.985127 -0.975636 -0.964769 -0.956539 -0.949871 -0.943655 -0.914006 -0.893629 -0.873333 -0.809470 -0.802984 -0.735021 -0.727346 -0.708492 -0.704605 -0.700245 -0.652339 -0.619560 -0.608462 -0.596863 -0.581336 -0.571147 -0.559702 -0.557197 -0.525374 -0.516628 -0.507625 -0.504164 -0.496797 -0.485064 -0.473250 -0.462677 -0.455780 -0.448207 -0.441387 -0.433123 -0.429429 -0.421515 -0.411507 -0.404879 -0.402956 -0.401948 -0.396448 -0.391881 -0.386667 -0.375221 -0.369998 -0.357659 -0.353704 -0.345870 -0.344092 -0.341006 -0.336030 -0.332087 -0.329953 -0.318110 -0.313793 -0.308874 -0.304678 -0.295915 -0.283077 -0.277431 -0.268668 -0.261567 -0.257426 -0.239858 -0.236441 -0.232453 -0.219636 -0.214790 -0.206359 -0.200884 -0.092599 -0.069903 -0.069098 -0.060524 -0.027325 -0.019187 -0.010046 0.004423 0.022187 0.034699 0.048912 0.052023 0.057835 0.063734 0.070186 0.071840 0.074259 0.085293 0.087524 0.097122 0.100274 0.103995 0.111460 0.115899 0.117995 0.123384 0.128887 0.133170 0.136148 0.140939 0.142035 0.147874 0.158440 0.159999 0.165321 0.178938 0.190344 0.198933 0.208338 0.210631 0.216053 0.217056 0.223054 0.230588 0.242188 0.247138 0.250720 0.254093 0.261491 0.266473 0.276812 0.285209 0.292793 0.301158 0.302403 0.312521 0.314239 0.319359 0.324727 0.330361 0.336681 0.340403 0.341669 0.345115 0.348283 0.356614 0.358061 0.365646 0.367763 0.370736 0.376706 0.383678 0.389813 0.393309 0.399520 0.407872 0.413433 0.415317 0.419263 0.421869 0.426090 0.429680 0.441551 0.447863 0.459924 0.460888 0.469706 0.476824 0.481913 0.490309 0.498866 0.513199 0.514138 0.524962 0.531371 0.536241 0.552174 0.564540 0.573594 0.586284 0.593715 0.601890 0.605007 0.609619 0.619288 0.634821 0.636168 0.649020 0.662215 0.663788 0.685371 0.690683 0.693658 0.695526 0.714973 0.731249 0.743507 0.754454 0.766348 0.773214 0.796804 0.805761 0.812488 0.815320 0.830635 0.839829 0.847802 0.852385 0.859021 0.874496 0.878372 0.888181 0.896417 0.900686 0.911182 0.921392 0.928563 0.945741 0.948774 0.956866 0.979830 0.984761 0.995931 0.998599 1.009782 1.023382 1.042455 1.051111 1.064099 1.078952 1.086066 1.097974 1.109764 1.118176 1.143452 1.145833 1.169617 1.188210 1.202636 1.223349 1.261876 1.270867 1.279270 1.307043 1.320881 1.349424 1.366888 1.421383 1.439639 1.475864 1.484509 1.525625 1.546235 1.636459 1.705303 1.743337 1.755304 1.776480 1.818548 4.601780 4.630297 4.685556 6.199814 22.263959 22.322574 22.422449 22.436515 22.495027 22.498057 22.510109 22.534885 22.564180 22.595864 22.605119 22.628181 22.641799 22.687139 22.738944 31.455232 31.490612 31.552556 41.385523 41.460162 41.461839 41.513735 41.517776 41.547767 41.561214 41.570784 166.550510 106.133596 29.116212 29.117451 29.117261 29.117065 29.117726 29.117757 29.118361 29.117501 22.044470 22.045797 22.045156 15.958759 15.958578 15.958187 15.957650 15.958240 15.958004 15.958466 15.957068 15.955537 15.955960 15.954355 15.955998 15.954338 15.956166 15.954038 15.610638 14.677288 14.678950 14.674008 2.489251 2.194477 2.687075 2.686017 2.321992 2.595246 2.589347 2.854316 2.124325 2.108895 2.041368 1.560389 1.726298 1.927794 1.672045 1.754252 1.784381 1.891905 1.998759 1.725343 1.739115 1.517068 1.726962 1.798371 1.630252 1.385379 1.614839 1.714580 1.475760 1.548400 1.611042 1.345781 1.610066 1.560808 1.728515 1.476766 1.402600 1.813121 1.440961 1.630140 1.237891 1.388892 1.723646 1.534956 1.585725 1.515847 1.514089 1.848004 1.674219 1.885319 2.323725 1.770238 2.045171 1.685705 1.642145 1.936345 1.818192 2.208533 2.063081 1.698897 2.162806 2.193084 2.254212 2.305617 2.264748 1.197325 2.278794 1.800617 2.038592 1.849134 1.924587 2.314309 2.021585 3.361706 1.749436 1.487018 1.624150 2.003485 2.681981 2.626753 1.843919 1.911883 2.088698 1.368065 2.076384 1.986031 2.050299 1.703290 1.606941 1.741111 2.037234 1.898686 2.065011 1.444273 1.593750 1.298083 1.628299 1.388738 1.648157 1.887661 1.763954 1.473399 1.647383 2.049235 1.645637 1.779825 1.839757 1.829826 1.882336 1.883761 1.562528 1.596168 1.840734 1.345201 1.648235 1.911983 1.398144 1.497487 1.784872 1.328537 1.692485 1.896445 1.516608 1.464516 1.599548 1.802677 1.579851 1.600241 1.806384 1.905462 1.906316 1.668674 1.606741 2.208525 1.773957 1.852298 2.041253 1.813607 1.853116 1.751691 1.990497 1.917736 2.065920 2.135765 2.055530 2.081050 2.182991 2.131768 2.090976 2.000026 2.315929 2.056064 2.208657 2.183134 2.106313 2.150658 2.073603 1.971817 1.860845 2.173773 2.430021 2.120132 2.317278 2.327182 1.988663 2.141422 2.314932 2.276244 3.189467 2.298914 2.409769 2.413652 2.760241 2.735845 2.300415 2.361358 2.088632 2.158543 2.229493 2.284906 2.181430 2.269292 2.267383 2.694213 2.299162 2.401965 2.224407 2.658300 2.677902 2.519651 2.653406 2.640272 2.655446 2.773995 3.006931 2.729505 2.749407 2.765515 2.870116 2.796039 2.756954 2.863953 2.950366 2.870018 2.794040 2.818454 2.844545 2.934902 2.881053 2.945508 2.867916 2.798269 2.937949 2.859506 2.802771 2.828028 2.948361 2.886402 2.896160 3.059533 3.036640 3.015917 3.043707 2.984356 2.736656 2.854229 2.711557 2.948067 2.995474 2.690861 3.047076 2.927188 3.011133 2.883905 2.902731 3.156965 2.973247 2.936614 3.652221 3.030426 3.465035 3.656817 3.922095 3.673404 4.548902 4.237602 4.884084 5.128191 5.030926 5.199829 5.321456 5.265321 11.458971 11.487390 11.520778 25.410542 57.405831 57.403580 57.411094 57.401536 57.406581 57.408356 57.397855 57.406143 57.400684 57.389478 57.393452 57.374105 57.393903 57.394171 57.381165 80.070959 80.074154 80.071792 105.854483 105.848383 105.847243 105.845309 105.844518 105.841166 105.843750 105.843842 431.439103 1.680821227091D+03 PT14173.800S 2018-03-25T10:10:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 P O O O O O O O O N N N 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 H H 1.380407 -0.224257 -0.423997 -0.457099 -0.503982 -0.222744 -0.529519 -0.690420 -0.563305 -0.222525 -0.063988 -0.618380 -0.138833 -0.194331 -0.134435 -0.151664 -0.295464 0.140627 0.058462 -0.454602 0.192636 0.359618 -0.351574 -0.360095 -0.219868 -0.219416 -0.275118 0.294057 0.276248 0.270372 0.290119 0.267855 0.226452 0.347704 0.383334 0.227183 0.232220 0.418587 0.312493 0.337814 0.306703 0.259815 0.243256 0.245222 0.244432 0.00000 -18.78760 -18.78168 -18.77918 -18.72525 -14.06129 -14.03072 -13.98577 -10.01687 -10.00373 -10.00129 -9.99980 -9.97934 -9.97711 -9.97674 -9.97658 -9.96749 -9.93826 -9.93605 -9.93535 -9.93325 -9.93071 -9.91909 -6.52159 -4.73820 -4.73774 -4.73737 -1.02159 -0.98513 -0.97564 -0.96477 -0.95654 -0.94987 -0.94366 -0.91401 -0.89363 -0.87333 -0.80947 -0.80298 -0.73502 -0.72735 -0.70849 -0.70460 -0.70025 -0.65234 -0.61956 -0.60846 -0.59686 -0.58134 -0.57115 -0.55970 -0.55720 -0.52537 -0.51663 -0.50762 -0.50416 -0.49680 -0.48506 -0.47325 -0.46268 -0.45578 -0.44821 -0.44139 -0.43312 -0.42943 -0.42152 -0.41151 -0.40488 -0.40296 -0.40195 -0.39645 -0.39188 -0.38667 -0.37522 -0.37000 -0.35766 -0.35370 -0.34587 -0.34409 -0.34101 -0.33603 -0.33209 -0.32995 -0.31811 -0.31379 -0.30887 -0.30468 -0.29591 -0.28308 -0.27743 -0.26867 -0.26157 -0.25743 -0.23986 -0.23644 -0.23245 -0.21964 -0.21479 -0.20636 -0.20088 -0.09260 -0.06990 -0.06910 -0.06052 -0.02733 -0.01919 -0.01005 0.00442 0.02219 0.03470 0.04891 0.05202 0.05783 0.06373 0.07019 0.07184 0.07426 0.08529 0.08752 0.09712 0.10027 0.10399 0.11146 0.11590 0.11800 0.12338 0.12889 0.13317 0.13615 0.14094 0.14204 0.14787 0.15844 0.16000 0.16532 0.17894 0.19034 0.19893 0.20834 0.21063 0.21605 0.21706 0.22305 0.23059 0.24219 0.24714 0.25072 0.25409 0.26149 0.26647 0.27681 0.28521 0.29279 0.30116 0.30240 0.31252 0.31424 0.31936 0.32473 0.33036 0.33668 0.34040 0.34167 0.34511 0.34828 0.35661 0.35806 0.36565 0.36776 0.37074 0.37671 0.38368 0.38981 0.39331 0.39952 0.40787 0.41343 0.41532 0.41926 0.42187 0.42609 0.42968 0.44155 0.44786 0.45992 0.46089 0.46971 0.47682 0.48191 0.49031 0.49887 0.51320 0.51414 0.52496 0.53137 0.53624 0.55217 0.56454 0.57359 0.58628 0.59371 0.60189 0.60501 0.60962 0.61929 0.63482 0.63617 0.64902 0.66222 0.66379 0.68537 0.69068 0.69366 0.69553 0.71497 0.73125 0.74351 0.75445 0.76635 0.77321 0.79680 0.80576 0.81249 0.81532 0.83063 0.83983 0.84780 0.85238 0.85902 0.87450 0.87837 0.88818 0.89642 0.90069 0.91118 0.92139 0.92856 0.94574 0.94877 0.95687 0.97983 0.98476 0.99593 0.99860 1.00978 1.02338 1.04246 1.05111 1.06410 1.07895 1.08607 1.09797 1.10976 1.11818 1.14345 1.14583 1.16962 1.18821 1.20264 1.22335 1.26188 1.27087 1.27927 1.30704 1.32088 1.34942 1.36689 1.42138 1.43964 1.47586 1.48451 1.52562 1.54623 1.63646 1.70530 1.74334 1.75530 1.77648 1.81855 4.60178 4.63030 4.68556 6.19981 22.26396 22.32257 22.42245 22.43651 22.49503 22.49806 22.51011 22.53489 22.56418 22.59586 22.60512 22.62818 22.64180 22.68714 22.73894 31.45523 31.49061 31.55256 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74227 1.22728 0.95444 1.02649 1.04942 0.22672 1.83177 1.82760 1.82852 0.16418 0.16615 0.16583 0.58821 0.52836 0.54141 0.17651 0.31454 0.27242 1.13244 0.85926 0.94869 0.92816 1.00477 1.19134 1.19596 0.24041 0.36306 0.39882 1.13236 0.85941 0.94781 0.91491 1.11609 1.20253 1.11600 0.32984 0.41752 0.39366 1.13230 0.85950 0.93797 0.93022 1.17032 1.12228 1.15684 0.38804 0.35541 0.41962 1.13243 0.85935 0.93709 0.96723 0.95427 1.22200 1.22433 0.25141 0.46881 0.49969 1.13251 0.85920 0.97175 0.85857 1.26540 1.08778 1.02932 0.43216 0.37708 0.25667 1.13240 0.85932 0.93798 0.95706 1.28568 1.02747 1.09877 0.51336 0.35298 0.36692 1.13235 0.85950 0.93772 0.95329 1.14253 1.31058 0.98859 0.45271 0.56779 0.32193 1.13276 0.85897 0.97214 1.00589 0.97302 1.16729 1.16426 0.35578 0.46577 0.47748 1.15922 0.83099 0.82793 0.71747 0.99199 1.08233 1.00772 0.15523 0.31454 0.12547 1.15963 0.83046 0.87698 0.71674 1.09404 0.93057 0.94355 0.31489 0.19905 -0.01117 1.15908 0.83131 0.82150 0.74281 1.00391 1.12082 1.02458 0.25471 0.42220 0.24180 1.17445 0.81398 0.74581 0.55626 0.95355 0.82739 0.76836 0.23561 0.05080 0.03416 1.17445 0.81403 0.74523 0.57588 0.86608 0.80523 0.87808 0.04772 0.07492 0.18728 1.17447 0.81393 0.74742 0.57203 0.70494 0.95771 0.88223 -0.00633 0.18087 0.06563 1.17444 0.81399 0.74761 0.56706 0.88259 0.80413 0.84762 0.00600 0.11193 0.14480 1.17446 0.81405 0.75262 0.63923 0.65381 0.98287 0.93677 0.00962 0.21023 0.13068 1.17444 0.81413 0.77818 0.41885 0.95870 0.79374 0.82200 0.07538 0.11829 0.03299 1.17451 0.81430 0.79247 0.21147 0.81145 0.81930 0.86119 0.24017 0.15856 0.05763 1.17421 0.81427 0.73867 0.52227 0.87809 0.87798 0.91687 0.03455 0.23529 0.19167 1.17448 0.81420 0.78372 0.26988 0.88049 0.78428 0.86484 0.09865 0.10956 0.02752 1.17449 0.81404 0.77565 0.30474 0.86809 0.87405 0.77606 0.09057 -0.01185 -0.02940 1.17434 0.81410 0.74964 0.55847 0.82998 0.91004 0.89097 0.20936 0.17909 0.03236 1.17435 0.81408 0.74921 0.55818 0.82545 0.87050 0.93119 0.21760 0.10814 0.16015 1.17443 0.81412 0.75749 0.54135 0.80830 0.86959 0.91935 0.18104 0.03367 0.09944 1.17443 0.81414 0.75586 0.52461 0.81300 0.89108 0.89716 0.20511 0.17809 -0.03530 1.17441 0.81419 0.75432 0.53495 0.80752 0.87628 0.92301 0.15166 0.09288 0.11750 0.51440 0.19878 0.51140 0.20153 0.51275 0.21560 0.50643 0.21616 0.51197 0.23056 0.50879 0.22636 0.48658 0.15833 0.47600 0.14120 0.51111 0.21964 0.51132 0.25885 0.46442 0.12564 0.49352 0.18857 0.48496 0.17468 0.50668 0.20333 0.50940 0.20998 0.51375 0.24616 0.51406 0.23786 0.51415 0.24452 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 P O O O O O O O O N N N 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 H H 1.367877 -0.262902 -0.430132 -0.472492 -0.516627 -0.270451 -0.531938 -0.666994 -0.573360 -0.212891 -0.054736 -0.622714 -0.160373 -0.168889 -0.092892 -0.100164 -0.304344 0.013298 0.058954 -0.383849 0.192379 0.363562 -0.348354 -0.408846 -0.198781 -0.218179 -0.246712 0.286819 0.287078 0.271656 0.277410 0.257472 0.264849 0.355088 0.382801 0.269249 0.229831 0.409933 0.317903 0.340357 0.289991 0.280626 0.240083 0.248076 0.241329 0.00000 -6.52584133e-01 -1.92625665e+00 1.90566123e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6587 -4.8961 4.8437 7.0841 -186.1434 -158.6643 -147.6174 -3.5607 23.4270 -2.1476 -22.0017 5.4774 16.5243 -3.5607 23.4270 -2.1476 134.5106 -71.4147 41.5548 90.0387 -140.0201 152.1518 -16.7161 -46.5158 -8.6476 -74.1758 -11028.7107 -2449.1079 -2098.8990 -52.2464 690.2237 435.9716 -190.3151 -138.3173 -106.8876 -2158.9099 -1708.3180 -713.4369 -278.4294 51.6100 -1.7083 0 -1687.9595701 5.762E-9 2.096E-5 -16.35774,4.0723223,12.2854177,-2.6472944,17.4174098,-1.5967127 C01 [X(C15H18N3O8P1)] -0.6525841 -1.9262566 1.9056612 @ -0.000041165 -0.000029414 0.000021324 0.000011153 -0.000062666 -0.000013495 -0.000012570 -0.000062202 -0.000008069 0.000006892 -0.000001328 -0.000004431 -0.000018690 -0.000027950 0.000003872 0.000014340 -0.000012630 -0.000033252 0.000014409 0.000028799 -0.000003886 -0.000016420 0.000075082 -0.000043928 0.000029931 -0.000003907 -0.000001760 -0.000030625 -0.000018246 0.000052577 0.000011302 0.000005046 -0.000008347 0.000015041 0.000014078 0.000015909 0.000008566 0.000007277 -0.000029075 -0.000004403 -0.000003168 -0.000002635 0.000026032 0.000039456 -0.000023378 -0.000036867 0.000100863 0.000016392 0.000011656 0.000003546 0.000014999 0.000018599 0.000010468 -0.000017997 0.000002935 0.000033936 0.000045545 0.000009415 0.000012599 0.000002263 -0.000018128 -0.000015473 -0.000008189 -0.000024160 -0.000015063 -0.000004706 0.000002400 0.000001782 -0.000011300 -0.000000690 -0.000000212 0.000015872 0.000001716 -0.000009118 0.000001813 0.000002317 0.000000351 -0.000009539 0.000006067 -0.000003573 0.000007045 -0.000012120 0.000005191 0.000011756 0.000004515 -0.000007420 0.000003067 0.000017420 -0.000004490 0.000012989 -0.000003751 -0.000000788 -0.000004180 -0.000020051 -0.000005333 0.000002427 0.000012388 -0.000005102 -0.000016397 0.000000664 0.000026132 0.000013567 -0.000005789 -0.000005161 -0.000002301 -0.000010134 -0.000001689 0.000000716 -0.000000789 0.000008442 -0.000000666 0.000009737 -0.000067188 0.000006869 0.000001414 0.000013228 -0.000001447 -0.000002432 0.000006528 0.000005201 0.000001267 -0.000011160 -0.000003046 0.000003196 -0.000003157 -0.000003665 0.000005329 -0.000006253 0.000000994 0.000002414 -0.000003513 -0.000002239 0.000007672 -0.000006599 0.000002732 381.1495609999998 AuxInfo=1/0/N:27,25,26,23,24,20,18,17,22,15,21,13,14,16,19,12,11,10,3,4,6,8,9,5,2,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,15.3,17.2,21.1,23.1,27.4/rA:45P4OOOOO1OOO1NN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s13;s2s10s14;s5s15;s10;s6s10s11;s18;s11s12s20;s7;s22;s22;s23;s24;s25s26;s13;s14;s15;s16;s17;s17;s3;s4;s18;s20;s8;s12;s12;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000278572 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H18N3O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 381.1495609999998 0 1 AuxInfo=1/0/N:27,25,26,23,24,20,18,17,22,15,21,13,14,16,19,12,11,10,3,4,6,8,9,5,2,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,15.3,17.2,21.1,23.1,27.4/rA:45P4OOOOO1OOO1NN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s13;s2s10s14;s5s15;s10;s6s10s11;s18;s11s12s20;s7;s22;s22;s23;s24;s25s26;s13;s14;s15;s16;s17;s17;s3;s4;s18;s20;s8;s12;s12;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25356.inp" -scrdir="/scratch/" chk=000278572-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 000278572 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 31 16 16 16 16 16 16 16 16 14 14 14 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 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000312 0.000080 0.186230 0.025644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.969308e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2797.8392186598 314 732 314 104 104 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.1495609999998 AuxInfo=1/0/N:27,25,26,23,24,20,18,17,22,15,21,13,14,16,19,12,11,10,3,4,6,8,9,5,2,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,15.3,17.2,21.1,23.1,27.4/rA:45P4OOOOO1OOO1NN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s13;s2s10s14;s5s15;s10;s6s10s11;s18;s11s12s20;s7;s22;s22;s23;s24;s25s26;s13;s14;s15;s16;s17;s17;s3;s4;s18;s20;s8;s12;s12;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.191999 0.000000 5.490863 3.229330 0.000000 4.844453 3.050440 3.760370 0.000000 1.704128 3.715025 4.033801 4.069948 0.000000 8.710731 3.968389 4.913368 4.486741 7.364548 0.000000 1.754039 5.333524 5.675308 3.987066 2.735929 8.313201 0.000000 1.711110 5.471812 6.615868 5.481604 2.660518 9.141166 2.607546 0.000000 1.579647 6.459901 6.150528 6.123258 2.759505 9.946801 2.846348 2.826907 0.000000 6.802472 2.412438 4.510912 2.808450 5.624403 2.353819 6.351391 7.012380 8.192583 0.000000 9.135401 4.712838 6.627795 4.856197 8.035733 2.351057 8.524634 9.202957 10.566565 2.432038 0.000000 10.054157 6.261172 8.599165 6.115071 9.223430 4.668283 9.289393 9.798222 11.586516 4.117815 2.317477 0.000000 4.415577 2.430071 1.465275 2.497300 3.035669 4.816469 4.407930 5.426891 5.345147 3.742863 6.067314 7.790313 0.000000 5.301261 2.421929 2.495189 1.463775 4.126453 3.688559 4.841573 6.097095 6.435138 2.560389 4.737676 6.454061 1.555611 0.000000 4.009099 1.492450 2.507133 3.038488 2.410275 5.086132 4.373579 4.618865 5.121068 3.621635 6.027561 7.560033 1.549153 2.433054 0.000000 5.997276 1.491798 3.076153 2.440549 4.635765 2.737387 5.764926 6.466424 7.249349 1.458877 3.743690 5.574340 2.407715 1.549370 2.426636 0.000000 2.792361 2.430220 3.824324 3.184376 1.495143 6.168269 3.217252 3.132400 4.146674 4.268208 6.644647 7.783437 2.599186 3.277124 1.535378 3.444726 0.000000 6.486838 2.879170 5.412116 2.883816 5.556492 3.611017 5.915524 6.420662 7.989782 1.377620 2.814888 3.674386 4.357170 3.263359 3.986491 2.477862 4.128771 0.000000 8.242799 3.626728 5.275174 3.983689 7.018792 1.265070 7.750890 8.488779 9.596382 1.476857 1.381008 3.603538 4.820591 3.558801 4.878675 2.500754 5.696874 2.490417 0.000000 7.613064 4.189243 6.743228 4.020389 6.818933 4.118050 6.921074 7.369780 9.153225 2.398131 2.463625 2.449549 5.717891 4.530392 5.351672 3.744181 5.388698 1.380160 2.856408 0.000000 8.876506 4.925844 7.230360 4.865570 7.956823 3.561350 8.181571 8.738110 10.383490 2.742165 1.351740 1.375910 6.425101 5.111021 6.214874 4.199429 6.522963 2.409247 2.377804 1.447165 0.000000 2.792829 5.555458 5.252450 3.623638 3.365803 8.022853 1.424705 3.987761 3.503433 6.314080 8.429175 9.366449 4.105763 4.433199 4.571457 5.656281 3.822560 6.080971 7.591803 7.115121 8.231218 0.000000 3.208838 6.075479 4.993041 4.361859 3.637000 8.467552 2.500076 4.750012 3.347933 7.031150 9.209454 10.382529 4.173820 4.800492 4.889807 6.146505 4.428113 7.032131 8.233219 8.165385 9.182964 1.413253 0.000000 4.016532 5.761659 5.677616 3.206081 4.414827 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3.000525 4.567544 4.573411 6.824623 7.790267 3.544091 4.127634 2.183545 3.937022 1.102344 4.274728 5.987049 5.417886 6.597082 4.717924 5.398398 5.342024 6.500351 6.462197 6.972692 3.793763 5.216130 2.525391 4.760664 0.000000 2.915248 2.728879 4.224335 2.458024 2.149108 6.015416 2.707459 3.186353 4.410951 3.938210 6.231912 7.198923 2.807458 3.020454 2.185712 3.374584 1.103642 3.582001 5.402745 4.770411 5.982418 3.257359 4.145924 3.623062 5.114493 4.713509 5.360407 2.827189 4.070251 3.097375 4.385080 1.814963 0.000000 6.152390 2.967721 0.991877 4.119482 4.581768 4.331439 6.393719 7.110047 6.898937 4.205700 6.183588 8.248841 2.032729 2.721197 2.649139 2.792522 4.141547 5.247299 4.809306 6.535534 6.891640 6.077227 5.928210 6.431136 6.113897 6.611561 6.453026 2.882638 2.832762 2.572759 2.388832 4.800857 4.600718 0.000000 4.706813 3.905968 3.981183 0.993326 4.179566 5.240364 3.630981 5.544710 5.847842 3.757786 5.674594 6.869923 2.784919 2.034425 3.599970 3.320608 3.617016 3.811697 4.829142 4.850597 5.679638 2.960890 3.637909 2.399687 3.791396 2.654295 3.366364 2.605039 2.399515 4.624796 4.148301 4.564958 2.854543 4.528295 0.000000 5.475806 2.599555 5.206101 2.541174 4.650298 4.453676 4.949660 5.338653 7.007345 2.101079 3.903087 4.609040 3.971609 3.151919 3.425458 2.639967 3.234906 1.090180 3.453354 2.174663 3.430167 5.273177 6.291601 4.975629 6.930554 5.783675 6.712460 4.515638 4.042225 4.388217 3.666938 3.358052 2.609391 5.181772 3.424717 0.000000 7.671602 4.869237 7.535415 4.556654 7.078343 5.209453 6.921976 7.226183 9.241104 3.389307 3.450313 2.740759 6.392788 5.292981 5.919929 4.628571 5.684785 2.152723 3.947593 1.091415 2.231424 7.252983 8.423579 6.620107 8.954024 7.307485 8.457813 6.940472 5.909801 6.825628 5.412337 5.607871 4.985809 7.397963 5.303339 2.530146 0.000000 2.317646 6.454451 7.545655 6.340847 3.556865 10.097297 3.088938 0.990300 3.005823 7.936597 10.076825 10.547807 6.369895 7.031203 5.604321 7.436822 4.121929 7.274030 9.412841 8.145840 9.543898 4.479918 5.216853 5.403448 6.613383 6.761439 7.284943 5.914347 8.001974 5.899349 8.383856 3.953805 4.121801 8.070029 6.333617 6.184785 7.910181 0.000000 10.161519 6.747595 9.236708 6.500581 9.466203 5.593273 9.352966 9.763998 11.719507 4.746284 3.258660 1.016019 8.313737 7.014967 7.996912 6.197042 8.035507 4.035105 4.461822 2.674355 2.099537 9.524056 10.633028 8.726575 10.969199 9.159035 10.290603 8.977654 7.346661 8.843477 6.652917 7.972640 7.391174 8.942110 7.221037 4.817695 2.540406 10.446300 0.000000 10.917481 6.882621 9.052015 6.799606 10.014016 4.719339 10.160702 10.727174 12.430031 4.667783 2.468786 1.018990 8.370325 7.002259 8.218864 6.089346 8.575993 4.465661 3.848886 3.359787 2.057908 10.163235 11.117717 9.369671 11.302101 9.613622 10.596353 9.145409 7.123098 8.995680 6.260353 8.610892 8.033507 8.637499 7.542104 5.466230 3.752071 11.499917 1.764770 0.000000 2.859116 6.306151 5.104349 5.077225 3.371074 9.021260 2.772140 4.523032 2.551564 7.585801 9.868626 11.100085 4.425783 5.343343 4.969826 6.581770 4.476680 7.616627 8.830630 8.812096 9.864044 2.187297 1.095772 3.459376 2.186261 3.934699 3.453585 3.353364 5.753824 5.301230 7.231432 5.364344 4.438936 6.041249 4.479917 6.818175 9.070922 4.935308 11.355699 11.847013 0.000000 4.270354 5.743538 6.231010 3.202964 4.708881 7.573104 2.570259 4.790557 5.352569 5.720763 7.429955 7.950622 4.906856 4.528287 5.280383 5.572072 4.500498 5.177998 6.900387 5.883781 7.001947 2.168442 3.446173 1.094143 3.923259 2.197321 3.457921 4.377446 5.012804 6.259877 6.555081 5.235077 3.511476 6.879295 2.613517 4.486696 5.849747 5.246920 7.979649 8.777663 4.347378 0.000000 5.238251 7.340920 5.356314 5.522341 5.385696 9.052569 4.660811 6.862873 5.040693 8.106699 10.132229 11.536354 5.050766 5.633826 6.180648 7.122335 6.154297 8.383236 9.075129 9.521791 10.326366 3.422170 2.169017 3.924579 1.095049 3.440287 2.179387 4.022389 5.558031 6.597904 7.572151 7.200173 5.957573 6.338078 4.693717 7.833144 9.928420 7.320952 11.907134 12.148288 2.503946 5.018201 0.000000 6.148283 6.906397 6.474606 3.912589 6.342173 7.649876 4.565697 7.068046 6.913449 6.437896 7.815226 8.583934 5.515571 4.908978 6.473095 6.244054 6.209497 6.292738 7.251145 6.940198 7.677204 3.429180 3.934494 2.172895 3.441077 1.095395 2.183644 4.943268 4.825122 7.429113 6.970842 7.142401 5.340827 7.178950 3.006556 5.957591 7.143474 7.556451 8.779743 9.214260 5.029842 2.528842 4.349613 0.000000 6.510678 7.613341 6.052741 5.035573 6.599148 8.400991 5.332992 7.876444 6.794592 7.601491 9.199481 10.416931 5.566010 5.438475 6.847876 6.974694 6.874856 7.824629 8.351902 8.723611 9.360440 3.911263 3.450245 3.447193 2.180328 2.182275 1.094521 4.777446 5.100353 7.560320 7.452922 7.944716 6.327869 6.906956 4.074174 7.484884 9.119191 8.377086 10.773348 10.955940 4.356192 4.366358 2.513571 2.518050 0.000000 C15H18N3O8P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.1495609999998 AuxInfo=1/0/N:27,25,26,23,24,20,18,17,22,15,21,13,14,16,19,12,11,10,3,4,6,8,9,5,2,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,15.3,17.2,21.1,23.1,27.4/rA:45P4OOOOO1OOO1NN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s13;s2s10s14;s5s15;s10;s6s10s11;s18;s11s12s20;s7;s22;s22;s23;s24;s25s26;s13;s14;s15;s16;s17;s17;s3;s4;s18;s20;s8;s12;s12;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2795411 0.0991112 0.0946771 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= 20503 NPrTT= 104816 LenC2= 16966 LenP2D= 51770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 9.39D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 294 294 295 295 295 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1687.24448434947 -1686.11738308266 1.127101266811 -1687.18434975814 -1.066966675484 -1684.10487302968 3.079476728459 -1687.81600678482 -3.711133755139 -1687.85684512155 -0.040838336728 -1687.95197545482 -0.095130333269 -1687.95707436469 -0.005098909877 -1687.95894606017 -0.001871695480 -1687.95923345684 -0.000287396664 -1687.95926494408 -0.000031487242 -1687.95927081575 -0.000005871669 -1687.95949213322 -0.000221317472 -1687.95949525026 -0.000003117037 -1687.95949256399 0.000002686271 -1687.95949619317 -0.000003629184 -1687.95949634707 -0.000000153901 -1687.95949635037 -0.000000003293 -1687.95949635058 -0.000000000216 -1687.95949635072 -0.000000000135 -1687.95949635075 -0.000000000036 -1687.95949635 21 1.680821466997e+03 -9.558599323751e+03 3.391979141744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 939524096 MDV= 939320935 LenX= 939320935 LenY= 939221898 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 4.12D+02 7.83D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.42D+02 2.75D+00. 135 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 5.52D-01 7.69D-02. 135 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 3.10D-04 1.52D-03. 116 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 5.83D-08 1.76D-05. 15 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 6.45D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 2.70D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 674 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.954 14.598 207.615 -35.678 20.108 218.232 449.035 36.619 368.981 -99.312 64.736 470.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8242.400S 2018-03-25T10:45:22.000+02:00 -76.55328 -18.83143 -18.82685 -18.82425 -18.79153 -18.78757 -18.78167 -18.77916 -18.72526 -14.06130 -14.03074 -13.98579 -10.01688 -10.00373 -10.00131 -9.99982 -9.97933 -9.97710 -9.97673 -9.97657 -9.96750 -9.93826 -9.93606 -9.93535 -9.93326 -9.93071 -9.91912 -6.52158 -4.73819 -4.73773 -4.73735 -1.02158 -0.98512 -0.97564 -0.96475 -0.95654 -0.94986 -0.94365 -0.91400 -0.89364 -0.87334 -0.80948 -0.80298 -0.73503 -0.72734 -0.70850 -0.70461 -0.70025 -0.65234 -0.61956 -0.60846 -0.59687 -0.58134 -0.57114 -0.55970 -0.55719 -0.52538 -0.51663 -0.50762 -0.50415 -0.49679 -0.48508 -0.47325 -0.46268 -0.45579 -0.44820 -0.44139 -0.43312 -0.42942 -0.42152 -0.41150 -0.40489 -0.40296 -0.40194 -0.39646 -0.39189 -0.38668 -0.37522 -0.36999 -0.35765 -0.35370 -0.34588 -0.34409 -0.34100 -0.33603 -0.33209 -0.32995 -0.31811 -0.31378 -0.30887 -0.30468 -0.29590 -0.28306 -0.27742 -0.26866 -0.26155 -0.25743 -0.23985 -0.23645 -0.23245 -0.21965 -0.21480 -0.20636 -0.20089 -0.09259 -0.06992 -0.06911 -0.06053 -0.02733 -0.01917 -0.01003 0.00443 0.02220 0.03472 0.04890 0.05203 0.05785 0.06373 0.07019 0.07184 0.07426 0.08528 0.08752 0.09712 0.10027 0.10399 0.11146 0.11589 0.11798 0.12337 0.12888 0.13316 0.13614 0.14093 0.14204 0.14787 0.15843 0.16000 0.16530 0.17894 0.19034 0.19889 0.20832 0.21062 0.21603 0.21703 0.22304 0.23058 0.24216 0.24710 0.25069 0.25403 0.26143 0.26644 0.27681 0.28520 0.29276 0.30113 0.30237 0.31250 0.31419 0.31935 0.32466 0.33034 0.33668 0.34040 0.34166 0.34509 0.34828 0.35661 0.35809 0.36566 0.36774 0.37074 0.37671 0.38369 0.38983 0.39330 0.39951 0.40787 0.41346 0.41532 0.41922 0.42188 0.42609 0.42968 0.44157 0.44786 0.45993 0.46089 0.46972 0.47684 0.48189 0.49032 0.49884 0.51321 0.51413 0.52493 0.53139 0.53624 0.55216 0.56456 0.57360 0.58628 0.59373 0.60190 0.60501 0.60963 0.61929 0.63483 0.63617 0.64902 0.66223 0.66378 0.68538 0.69068 0.69371 0.69553 0.71498 0.73124 0.74350 0.75446 0.76631 0.77322 0.79681 0.80577 0.81248 0.81534 0.83064 0.83983 0.84781 0.85238 0.85905 0.87448 0.87839 0.88817 0.89643 0.90069 0.91117 0.92138 0.92856 0.94576 0.94877 0.95686 0.97984 0.98473 0.99591 0.99859 1.00978 1.02337 1.04244 1.05111 1.06411 1.07893 1.08606 1.09798 1.10974 1.11817 1.14345 1.14582 1.16961 1.18820 1.20264 1.22334 1.26184 1.27084 1.27927 1.30702 1.32088 1.34941 1.36689 1.42139 1.43964 1.47578 1.48451 1.52565 1.54625 1.63648 1.70528 1.74337 1.75533 1.77648 1.81856 4.60178 4.63029 4.68558 6.19983 22.26395 22.32256 22.42245 22.43651 22.49502 22.49806 22.51009 22.53488 22.56419 22.59587 22.60511 22.62819 22.64179 22.68711 22.73894 31.45521 31.49061 31.55254 41.38554 41.46018 41.46186 41.51376 41.51779 41.54777 41.56123 41.57078 166.55052 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 P O O O O O O O O N N N 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 H H 1.368392 -0.263001 -0.430174 -0.472580 -0.516684 -0.270392 -0.531956 -0.667052 -0.573484 -0.212753 -0.054666 -0.622655 -0.160416 -0.168753 -0.092682 -0.100183 -0.304457 0.013195 0.058729 -0.383645 0.192211 0.363007 -0.347872 -0.409066 -0.198733 -0.218147 -0.246719 0.286819 0.287088 0.271629 0.277444 0.257456 0.264863 0.355079 0.382810 0.269238 0.229814 0.409909 0.317913 0.340368 0.289892 0.280715 0.240070 0.248083 0.241346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P O O O O O O O O N N N C C C C C C C C C C C C C C C 1.368392 -0.263001 -0.075095 -0.089770 -0.516684 -0.270392 -0.531956 -0.257143 -0.573484 -0.212753 -0.054666 0.035626 0.126403 0.118335 0.178947 0.177261 0.217862 0.282433 0.058729 -0.153831 0.192211 0.363007 -0.057980 -0.128351 0.041337 0.029936 -0.005373 0.00000 -4.01680053e-01 9.49739489e-02 -2.75662625e+00 2.69953828e+02 1.45979317e+01 2.07615415e+02 -3.56780135e+01 2.01078420e+01 2.18231850e+02 -7.9442 -4.7412 -0.0006 0.0008 0.0012 2.3779 15.1369 18.4687 20.7873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7739 18.3710 20.6900 28.0513 40.5094 54.5734 63.2639 72.5178 89.7089 98.9818 105.3732 113.5955 143.0325 168.3954 174.0804 199.7326 204.6287 213.7112 221.9517 238.1757 251.1965 271.2019 289.3569 294.6672 305.0888 327.7761 347.8630 363.6705 378.0200 388.4099 400.2823 407.3751 422.2367 428.7657 439.2092 468.2243 494.9804 524.0124 533.4989 539.7879 569.3690 574.0048 597.6865 604.7322 635.8678 689.4915 695.0462 697.2260 715.0878 724.6470 737.3506 748.1545 765.6433 767.9441 769.2515 801.1479 825.2649 826.7445 845.0707 860.2599 906.3115 914.6057 919.0288 933.1628 935.0824 962.2476 973.9543 985.0493 988.9429 994.6958 1008.6567 1010.9457 1019.6048 1021.4139 1029.7006 1073.0991 1075.5297 1081.0077 1082.4328 1105.6886 1165.3568 1168.1303 1174.3062 1178.7853 1188.9952 1190.2334 1202.5341 1222.5822 1229.9128 1258.3670 1274.0198 1283.1234 1314.8568 1315.2878 1334.3028 1346.6754 1358.1079 1364.1591 1378.2413 1385.8671 1415.8450 1439.2358 1472.0995 1474.9061 1479.1018 1511.8007 1590.4636 1594.0168 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