Gaussian 09 GINC-KIMIK2065 CBGUSER 000234819 EM64L-G09RevD.01 18-Dec-2017 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 282.2307999999998 0 1 AuxInfo=1/0/N:6,16,23,14,15,21,22,9,10,19,20,7,8,12,13,3,5,4,18,11,17,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:42O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s2;s7s11;s8s11;s9;s10;s14s15;s1s2;s17;s18;s18;s19;s20;s21s22;s3;s6;s6;s6;s7;s8;s9;s10;s12;s13;s14;s15;s2;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6913.inp" -scrdir="/scratch/" chk=000234819.chk nprocshared=4 mem=3GB #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 000234819 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 16 14 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 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 (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 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 17 11 17 36 4 5 6 24 7 8 9 10 25 26 27 12 28 13 29 14 30 15 31 12 13 32 33 16 34 16 35 37 18 19 20 21 38 22 39 23 40 23 41 42 1.2138 1.4329 1.4103 1.023 1.5167 1.5181 1.534 1.1248 1.4026 1.4031 1.4057 1.4014 1.0964 1.0958 1.0964 1.3946 1.0895 1.3937 1.0914 1.3961 1.0884 1.3987 1.0884 1.4101 1.4056 1.0867 1.0956 1.3992 1.0886 1.3972 1.0887 1.0874 1.5015 1.4005 1.4005 1.398 1.0912 1.3976 1.09 1.3988 1.0894 1.3993 1.0892 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 4 4 4 5 5 6 3 3 7 3 3 9 3 3 3 25 25 26 4 4 12 4 4 13 5 5 14 5 5 15 2 2 12 7 7 11 8 8 11 9 9 16 10 10 16 14 14 15 1 1 2 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 36 36 5 6 24 6 24 24 7 8 8 9 10 10 25 26 27 26 27 27 12 28 28 13 29 29 14 30 30 15 31 31 12 13 13 11 32 32 11 33 33 16 34 34 16 35 35 15 37 37 2 18 18 19 20 20 21 38 38 22 39 39 23 40 40 23 41 41 22 42 42 126.1905 115.6325 118.1668 110.3963 109.8986 108.7579 113.5201 107.2033 106.8711 119.7583 121.1398 119.0962 118.4343 122.3779 119.1861 112.0292 111.2311 110.7829 107.832 106.9187 107.8396 120.7815 120.0685 119.15 120.9856 119.7423 119.2706 120.3741 119.9596 119.6645 120.2828 120.3487 119.3685 117.3746 122.5273 120.098 119.5538 119.5693 120.8769 119.4847 120.0844 120.4308 120.1994 119.8714 119.9292 120.3196 119.7189 119.9614 119.6368 120.1401 120.2228 123.2457 123.9715 112.7808 118.8599 120.5117 120.595 119.5419 120.0634 120.3924 119.547 120.3028 120.1455 120.0721 119.8564 120.0706 120.0723 119.905 120.0222 120.1681 119.9221 119.9091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 36 36 11 11 36 36 5 5 6 6 24 24 4 4 6 6 24 24 4 4 4 5 5 5 24 24 24 3 3 8 8 3 3 7 7 3 3 10 10 3 3 9 9 4 4 28 28 4 4 29 29 5 5 30 30 5 5 31 31 2 2 13 13 2 2 12 12 9 9 34 34 10 10 35 35 1 1 2 2 17 17 20 20 17 17 19 19 18 18 38 38 18 18 39 39 19 19 40 40 20 20 41 41 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 11 11 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 12 13 12 13 1 18 1 18 7 8 7 8 7 8 9 10 9 10 9 10 25 26 27 25 26 27 25 26 27 12 28 12 28 13 29 13 29 14 30 14 30 15 31 15 31 11 32 11 32 11 33 11 33 16 34 16 34 16 35 16 35 7 32 7 32 8 33 8 33 15 37 15 37 14 37 14 37 19 20 19 20 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21 42 179.8753 -0.0403 -1.3148 178.7696 0.7034 -179.7856 -178.0794 1.4315 130.1847 -50.6919 -103.8437 75.2797 12.8286 -168.048 -82.0432 97.4697 154.0495 -26.4376 36.2685 -144.2185 -57.0878 -177.8577 62.2098 67.0898 -53.6801 -173.6125 -174.9368 64.2933 -55.6391 179.0667 -0.8598 -0.0746 179.9989 -179.0306 1.4035 0.0985 -179.4674 179.8531 0.354 0.3242 -179.1749 -179.9192 0.0719 -0.4098 179.5813 -0.0341 179.9242 179.893 -0.1487 -0.0126 -179.8699 179.5553 -0.302 -0.0202 -179.9152 179.4804 -0.4147 0.1928 -179.9156 -179.7984 0.0933 -179.7967 0.2456 0.1211 -179.8367 179.8155 -0.3277 -0.0979 179.7589 -0.2005 179.9514 179.6944 -0.1537 0.1148 179.9628 -179.7766 0.0714 63.1291 -114.7814 -116.3777 65.7118 -178.6285 0.8203 -0.7197 178.7291 178.3702 -0.8405 0.4961 -178.7146 0.4248 -179.9398 -179.0221 0.6133 0.0227 -179.7222 179.2347 -0.5102 0.088 179.8063 -179.5466 0.1717 -0.3136 179.9681 179.4311 -0.2873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 12469 LenP2D= 39016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.65D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00243 0.00388 0.00407 0.01253 0.01375 0.01417 0.01469 0.01549 0.01783 0.01853 0.02000 0.02013 0.02053 0.02069 0.02079 0.02080 0.02095 0.02097 0.02100 0.02104 0.02105 0.02107 0.02108 0.02111 0.02112 0.02113 0.02116 0.02118 0.02123 0.02127 0.02151 0.02182 0.02458 0.04013 0.04931 0.05337 0.05415 0.05628 0.06440 0.15032 0.15534 0.15799 0.15923 0.15969 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16009 0.16011 0.16040 0.16083 0.16139 0.18081 0.19152 0.21858 0.21984 0.21997 0.22003 0.22023 0.22666 0.23036 0.23127 0.23565 0.23906 0.24020 0.24278 0.24782 0.25871 0.27933 0.29024 0.30620 0.30834 0.31156 0.32259 0.33616 0.34086 0.34146 0.34244 0.34663 0.34693 0.34823 0.34846 0.34883 0.34896 0.34923 0.34970 0.34983 0.35019 0.35033 0.35146 0.35188 0.35934 0.40975 0.41294 0.41526 0.41691 0.41750 0.41832 0.42966 0.43888 0.44126 0.44636 0.44940 0.45351 0.45555 0.45651 0.45864 0.45884 0.45990 0.46054 0.46403 0.49574 0.51479 0.81314 RFO step: Lambda=-7.00639489D-09. 1 2 3 0.00196306 0.00000248 0.00000000 0.00000149 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.40110 2.69130 2.63805 1.93179 2.90304 2.90779 2.93156 2.09854 2.67786 2.67918 2.68617 2.67731 2.08880 2.08915 2.08638 2.66178 2.07353 2.66319 2.07180 2.66471 2.07353 2.67526 2.06904 2.68439 2.68611 2.07555 2.06200 2.67548 2.07125 2.66776 2.07156 2.07081 2.85291 2.68085 2.68475 2.66410 2.06884 2.66885 2.07383 2.67449 2.07000 2.67217 2.07020 2.07035 2.24744 2.00716 2.02768 1.95861 1.91488 1.86314 1.99048 1.86510 1.86398 2.10461 2.12132 2.05618 2.07306 2.14864 2.06146 1.94262 1.94425 1.91809 1.89415 1.87466 1.88788 2.11423 2.08734 2.08162 2.12946 2.08125 2.07236 2.11558 2.07826 2.08929 2.11028 2.09636 2.07654 2.04831 2.15472 2.08016 2.10134 2.08921 2.09264 2.08497 2.11674 2.08143 2.09617 2.09218 2.09483 2.10055 2.08860 2.09404 2.08232 2.10022 2.10064 2.15511 2.11955 2.00840 2.04476 2.15889 2.07904 2.10297 2.06033 2.11985 2.10042 2.11155 2.07009 2.09673 2.09165 2.09480 2.09689 2.09112 2.09509 2.09006 2.09774 2.09533 -3.11855 0.02223 -0.02510 3.11568 0.06659 -3.09166 -3.02639 0.09855 2.37626 -0.81620 -1.67507 1.41565 0.33850 -2.85396 -1.04432 2.10564 3.04775 -0.08548 0.99226 -2.14096 -1.09739 3.06920 0.97714 1.11663 -0.99996 -3.09202 -3.11043 1.05616 -1.03590 3.08774 -0.05462 -0.00484 3.13598 -3.08785 0.07057 0.00423 -3.12054 -3.13060 0.02173 0.00305 -3.12780 3.13283 -0.00651 -0.00045 -3.13979 -0.00045 3.13890 -3.14128 -0.00192 0.00169 -3.13004 3.12654 -0.00519 -0.00300 3.14107 3.12778 -0.01132 -0.00221 3.14034 3.13716 -0.00347 -3.13591 0.00792 0.00646 -3.13289 3.13540 -0.01586 -0.00702 3.12491 0.00029 -3.13995 3.13939 -0.00084 0.00229 -3.14067 -3.14027 -0.00004 0.37869 -2.72854 -2.74662 0.42934 -3.13272 -0.00045 -0.02386 3.10841 3.12618 0.03630 0.01959 -3.07029 0.00993 -3.13473 -3.12202 0.01651 -0.00142 -3.12948 3.08967 -0.03839 0.00852 3.13791 -3.13001 -0.00061 -0.01274 3.14103 3.11529 -0.01413 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00006 -0.00009 -0.00001 -0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00009 0.00001 -0.00007 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00004 -0.00003 0.00005 0.00002 0.00011 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00014 -0.00012 -0.00013 -0.00011 0.00003 0.00002 0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00005 -0.00002 0.00000 -0.00003 0.00007 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00008 0.00001 -0.00003 -0.00002 0.00000 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00004 0.00000 -0.00003 0.00004 -0.00007 0.00001 0.00006 -0.00006 0.00001 -0.00005 0.00007 -0.00003 -0.00005 0.00005 0.00001 0.00000 0.00006 -0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00006 -0.00006 0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00009 -0.00011 0.00004 0.00002 -0.00002 -0.00003 -0.00015 -0.00016 -0.00080 -0.00077 -0.00071 -0.00068 -0.00071 -0.00069 0.00295 0.00329 0.00288 0.00322 0.00289 0.00323 -0.00064 -0.00064 -0.00059 -0.00055 -0.00054 -0.00050 -0.00061 -0.00060 -0.00056 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00037 0.00044 0.00004 0.00011 -0.00039 -0.00043 -0.00004 -0.00009 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00008 -0.00001 -0.00008 0.00001 0.00002 -0.00006 -0.00005 -0.00001 -0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00010 0.00001 0.00008 -0.00006 0.00002 -0.00007 0.00000 0.00006 -0.00002 0.00006 -0.00001 -0.00028 -0.00026 -0.00028 -0.00025 0.00003 0.00002 0.00001 0.00000 -0.00005 -0.00009 -0.00003 -0.00006 0.00001 0.00003 0.00003 0.00004 0.00002 0.00003 0.00006 0.00007 -0.00002 -0.00003 -0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00000 2.40108 2.69125 2.63803 1.93179 2.90301 2.90785 2.93156 2.09855 2.67785 2.67918 2.68621 2.67727 2.08881 2.08915 2.08638 2.66177 2.07353 2.66319 2.07180 2.66468 2.07353 2.67530 2.06904 2.68439 2.68612 2.07556 2.06200 2.67550 2.07125 2.66773 2.07156 2.07081 2.85299 2.68086 2.68472 2.66408 2.06884 2.66888 2.07384 2.67451 2.07001 2.67215 2.07020 2.07035 2.24743 2.00721 2.02764 1.95866 1.91488 1.86311 1.99052 1.86503 1.86399 2.10467 2.12126 2.05618 2.07301 2.14871 2.06144 1.94256 1.94430 1.91810 1.89415 1.87472 1.88782 2.11422 2.08734 2.08162 2.12947 2.08123 2.07237 2.11561 2.07822 2.08931 2.11029 2.09642 2.07648 2.04835 2.15468 2.08016 2.10135 2.08922 2.09262 2.08496 2.11674 2.08144 2.09616 2.09219 2.09483 2.10056 2.08858 2.09404 2.08231 2.10023 2.10065 2.15514 2.11952 2.00840 2.04473 2.15893 2.07903 2.10298 2.06033 2.11984 2.10042 2.11164 2.07000 2.09673 2.09165 2.09480 2.09690 2.09109 2.09512 2.09005 2.09774 2.09534 -3.11865 0.02211 -0.02506 3.11570 0.06657 -3.09168 -3.02654 0.09839 2.37547 -0.81697 -1.67578 1.41497 0.33779 -2.85465 -1.04137 2.10893 3.05062 -0.08226 0.99515 -2.13773 -1.09803 3.06857 0.97654 1.11608 -1.00051 -3.09253 -3.11104 1.05556 -1.03646 3.08776 -0.05460 -0.00484 3.13599 -3.08787 0.07055 0.00423 -3.12053 -3.13023 0.02217 0.00310 -3.12769 3.13245 -0.00694 -0.00049 -3.13988 -0.00045 3.13888 -3.14127 -0.00194 0.00168 -3.13012 3.12653 -0.00527 -0.00300 3.14109 3.12772 -0.01137 -0.00222 3.14033 3.13720 -0.00344 -3.13594 0.00792 0.00645 -3.13288 3.13543 -0.01576 -0.00701 3.12499 0.00023 -3.13993 3.13932 -0.00084 0.00234 -3.14068 -3.14021 -0.00005 0.37840 -2.72880 -2.74690 0.42909 -3.13268 -0.00043 -0.02384 3.10841 3.12613 0.03622 0.01956 -3.07035 0.00994 -3.13470 -3.12199 0.01655 -0.00140 -3.12945 3.08973 -0.03832 0.00849 3.13789 -3.13005 -0.00065 -0.01273 3.14104 3.11528 -0.01413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.009775 0.001963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.886962e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 17 11 17 36 4 5 6 24 7 8 9 10 25 26 27 12 28 13 29 14 30 15 31 12 13 32 33 16 34 16 35 37 18 19 20 21 38 22 39 23 40 23 41 42 1.2706 1.4242 1.396 1.0223 1.5362 1.5387 1.5513 1.1105 1.4171 1.4178 1.4215 1.4168 1.1053 1.1055 1.1041 1.4086 1.0973 1.4093 1.0963 1.4101 1.0973 1.4157 1.0949 1.4205 1.4214 1.0983 1.0912 1.4158 1.0961 1.4117 1.0962 1.0958 1.5097 1.4186 1.4207 1.4098 1.0948 1.4123 1.0974 1.4153 1.0954 1.4141 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 17 4 4 4 5 5 6 3 3 7 3 3 9 3 3 3 25 25 26 4 4 12 4 4 13 5 5 14 5 5 15 2 2 12 7 7 11 8 8 11 9 9 16 10 10 16 14 14 15 1 1 2 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 36 36 5 6 24 6 24 24 7 8 8 9 10 10 25 26 27 26 27 27 12 28 28 13 29 29 14 30 30 15 31 31 12 13 13 11 32 32 11 33 33 16 34 34 16 35 35 15 37 37 2 18 18 19 20 20 21 38 38 22 39 39 23 40 40 23 41 41 22 42 42 128.7688 115.0017 116.1772 112.2203 109.7146 106.7501 114.0462 106.8626 106.7983 120.5854 121.5428 117.8104 118.7774 123.1078 118.1131 111.3037 111.3974 109.8983 108.5266 107.4103 108.1678 121.1364 119.5957 119.2679 122.0091 119.2468 118.7372 121.214 119.0757 119.7075 120.9103 120.1125 118.9771 117.3595 123.4562 119.1843 120.3979 119.7026 119.8993 119.4602 121.2803 119.257 120.1015 119.8734 120.025 120.3526 119.6677 119.9797 119.3082 120.334 120.3577 123.479 121.4411 115.0729 117.1562 123.6951 119.12 120.4911 118.0482 121.4585 120.3452 120.9829 118.6073 120.1337 119.8429 120.0231 120.1432 119.8125 120.0398 119.7515 120.1914 120.0534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 36 36 11 11 36 36 5 5 6 6 24 24 4 4 6 6 24 24 4 4 4 5 5 5 24 24 24 3 3 8 8 3 3 7 7 3 3 10 10 3 3 9 9 4 4 28 28 4 4 29 29 5 5 30 30 5 5 31 31 2 2 13 13 2 2 12 12 9 9 34 34 10 10 35 35 1 1 2 2 17 17 20 20 17 17 19 19 18 18 38 38 18 18 39 39 19 19 40 40 20 20 41 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 11 11 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 12 13 12 13 1 18 1 18 7 8 7 8 7 8 9 10 9 10 9 10 25 26 27 25 26 27 25 26 27 12 28 12 28 13 29 13 29 14 30 14 30 15 31 15 31 11 32 11 32 11 33 11 33 16 34 16 34 16 35 16 35 7 32 7 32 8 33 8 33 15 37 15 37 14 37 14 37 19 20 19 20 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21 -178.68 1.2734 -1.4379 178.5155 3.8154 -177.1389 -173.3994 5.6463 136.1499 -46.7648 -95.9744 81.1108 19.3947 -163.52 -59.8351 120.6442 174.623 -4.8976 56.8526 -122.6681 -62.8758 175.8523 55.986 63.9782 -57.2936 -177.1599 -178.2144 60.5138 -59.3526 176.9144 -3.1298 -0.2772 179.6786 -176.9207 4.0432 0.2425 -178.7936 -179.37 1.2453 0.1748 -179.2099 179.4982 -0.3731 -0.0255 -179.8967 -0.0259 179.8458 -179.9818 -0.1101 0.0966 -179.3384 179.1374 -0.2975 -0.1721 179.9703 179.2088 -0.6488 -0.1269 179.9283 179.7458 -0.199 -179.6747 0.4539 0.3699 -179.5016 179.6451 -0.9085 -0.4023 179.0441 0.0165 -179.9056 179.8739 -0.0482 0.131 -179.9469 -179.9244 -0.0023 21.6972 -156.3337 -157.3699 24.5992 -179.4915 -0.0258 -1.3668 178.0989 179.1169 2.0801 1.1224 -175.9144 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 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7.486854 6.222795 1.110502 2.139279 2.142957 2.153029 2.610402 3.435730 2.776977 3.292592 4.839713 4.012822 4.604229 4.114274 4.482129 4.817236 7.355528 8.667093 9.811939 8.992196 11.074049 10.357873 11.323633 0.000000 6.961348 6.380212 2.207787 2.810760 2.901933 1.105345 3.894555 3.094640 4.262544 2.926203 5.062959 4.892403 4.283882 5.283480 4.278120 5.296125 7.162299 8.561410 9.609075 9.038548 10.926332 10.429806 11.301604 3.090245 0.000000 8.440654 7.551991 2.209111 3.497916 2.852346 1.105531 4.359133 4.307652 4.176795 2.896474 6.171696 5.635304 5.600738 5.182917 4.220382 5.206966 8.511875 9.882996 11.003618 10.248157 12.302272 11.633664 12.593544 2.508141 1.794588 0.000000 7.379535 6.232691 2.188929 2.732948 3.534074 1.104066 3.203716 3.635260 4.721494 4.050573 4.943835 4.316944 4.655868 5.977345 5.465028 6.294025 7.269552 8.537007 9.749466 8.750494 10.979080 10.104440 11.143142 2.477170 1.780745 1.789501 0.000000 6.417502 4.597196 2.765967 2.178969 4.045936 3.558262 1.097265 3.426710 4.328755 5.321585 3.443655 2.167771 3.923714 5.721561 6.509880 6.685035 5.922131 7.008640 8.280022 7.074394 9.408031 8.369943 9.450870 2.363859 4.280818 4.313878 3.194652 0.000000 4.705165 4.662022 2.780641 2.175052 2.787007 3.344063 3.423336 1.096348 3.377268 3.242379 3.432343 3.903485 2.161907 4.215350 4.106749 4.534376 5.163643 6.669681 7.490004 7.487851 8.883486 8.883721 9.508883 3.801916 2.890553 4.219706 3.937674 4.336926 0.000000 6.990735 6.134059 2.723592 2.919448 2.177265 4.247074 3.522294 3.505800 1.097265 3.428430 4.885195 4.469970 4.462843 2.173924 3.911292 3.440890 7.041854 8.375762 9.264955 8.985284 10.558149 10.317382 11.038356 2.686414 4.734497 4.652579 4.864818 3.719161 3.675967 0.000000 8.158221 7.869660 2.827302 3.948405 2.182315 2.567515 5.258927 4.125819 3.433916 1.094890 6.499038 6.389555 5.490905 3.914907 2.169057 3.436276 8.556632 10.042692 10.940469 10.710887 12.322836 12.121597 12.868572 3.590675 2.329334 2.362445 3.652558 5.578156 3.475294 4.342861 0.000000 4.896253 2.641117 4.738148 3.450733 5.859321 5.453611 2.173358 3.905567 5.950736 7.104837 2.186243 1.098333 3.448384 7.226889 8.207828 8.268512 4.033950 4.809929 6.140825 4.686314 7.130414 5.927602 7.042243 4.691905 5.815998 6.415664 5.001873 2.489223 5.001769 5.216613 7.374552 0.000000 2.203223 2.750073 4.762193 3.463448 5.087818 5.329386 3.917581 2.184874 5.314842 5.729442 2.174198 3.437133 1.091163 6.118722 6.482182 6.664424 2.793784 4.290385 5.012018 5.281722 6.409765 6.624412 7.108898 5.573202 4.895076 6.366088 5.518379 5.014759 2.503148 5.202272 5.957416 4.346828 0.000000 8.327496 8.017473 4.722907 5.123363 3.455804 6.030477 5.946943 5.266269 2.174711 3.916200 6.882567 6.767872 6.176527 1.096056 3.435536 2.181470 8.651282 9.998199 10.638126 10.823537 11.949143 12.118277 12.637096 4.850979 6.300204 6.188908 6.889810 6.217175 4.984376 2.499832 5.010960 7.555084 6.592204 0.000000 9.310419 9.395944 4.774850 5.759896 3.451885 4.982163 7.103799 5.681857 3.910283 2.177653 8.092854 8.151350 6.938804 3.436040 1.096222 2.177440 9.905768 11.413426 12.107308 12.276940 13.515673 13.670207 14.246119 5.399764 4.750885 4.709421 6.084691 7.471094 4.820408 5.007484 2.488724 9.167124 7.184464 4.345319 0.000000 3.223060 1.022262 6.279428 4.772994 7.177712 6.937255 3.937148 4.519347 7.204825 8.280103 2.074593 2.531490 3.380868 8.302891 9.254838 9.272255 2.062262 2.529530 3.875671 2.527498 4.846424 3.857456 4.842050 6.528867 6.978085 8.004892 6.587921 4.616301 5.489703 6.554046 8.545259 2.292036 3.751751 8.558500 10.149410 0.000000 9.401931 9.477541 5.490524 6.224189 3.952673 6.318087 7.389849 6.153160 3.442939 3.447339 8.269281 8.322670 7.239534 2.184593 2.181162 1.095826 9.965068 11.412378 11.989078 12.345862 13.364258 13.688336 14.160744 5.888840 6.317063 6.222529 7.372153 7.738719 5.458756 4.347217 4.340267 9.260700 7.473518 2.517684 2.513319 10.174842 0.000000 2.512192 3.978292 9.192711 7.719510 9.566115 9.837618 7.532314 6.715995 9.448536 10.316126 5.101167 6.344418 5.343619 10.086577 10.904470 10.802335 2.649449 2.161407 1.094781 3.429371 2.190198 3.919104 3.449761 9.788463 9.468592 10.917623 9.798918 8.478516 7.151268 9.044778 10.621494 6.537696 4.675632 10.202807 11.605103 4.382432 11.431720 0.000000 4.049302 2.687371 8.074844 6.597349 9.075654 8.502305 5.735622 6.290569 9.213200 10.104997 3.920167 4.362770 5.081625 10.324013 11.130537 11.237653 2.841000 2.197263 3.450838 1.097423 3.921792 2.164044 3.433315 8.334938 8.461564 9.575831 8.002179 6.312058 7.200550 8.593833 10.249554 3.919236 5.225793 10.604658 11.969576 2.061043 12.143594 4.343989 0.000000 4.912805 5.831696 11.459922 9.944742 11.948498 12.076712 9.541299 9.067735 11.802239 12.767009 7.161242 8.223625 7.666411 12.478122 13.395870 13.264804 4.672696 3.445892 2.173548 3.921012 1.095399 3.440607 2.180435 11.962858 11.757724 13.174132 11.909879 10.378573 9.593497 11.299750 13.057317 8.144830 7.103920 12.530424 14.117579 5.866249 13.893261 2.526322 5.017030 0.000000 5.823875 5.005481 10.543476 9.061127 11.518668 10.976717 8.157078 8.719162 11.573608 12.556798 6.336724 6.773081 7.449856 12.630228 13.540467 13.581415 4.755613 3.448381 3.920114 2.175566 3.440917 1.095503 2.179593 10.764374 10.924897 12.045575 10.442668 8.658325 9.592955 10.900948 12.717051 6.202601 7.444246 12.819540 14.379156 4.375150 14.444823 5.014306 2.482692 4.347372 0.000000 6.161378 6.211986 12.023499 10.491715 12.777580 12.554484 9.789748 9.881326 12.709683 13.731530 7.635575 8.387865 8.498220 13.583448 14.546795 14.483426 5.443524 3.935711 3.441312 3.441853 2.182390 2.179803 1.095580 12.369944 12.370738 13.653158 12.176397 10.446506 10.604260 12.086716 13.960209 8.006523 8.200214 13.676284 15.339560 5.859126 15.229773 4.359304 4.333855 2.514319 2.511171 0.000000 0.7447543 0.0862019 0.0815792 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 12330 LenP2D= 38582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.19D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -939.948528016254 -939.960657330766 -0.012129314512 -940.205565773185 -0.244908442419 -940.203534729751 0.002031043434 -940.339408392503 -0.135873662752 -940.356259936485 -0.016851543982 -940.357271479708 -0.001011543222 -940.357524262876 -0.000252783168 -940.357539541808 -0.000015278932 -940.357574132896 -0.000034591088 -940.357578614743 -0.000004481847 -940.357576264133 0.000002350610 -940.357581160251 -0.000004896117 -940.357581270056 -0.000000109806 -940.357581274853 -0.000000004797 -940.357581275180 -0.000000000327 -940.357581275247 -0.000000000067 -940.357581275214 0.000000000033 -940.357581275 18 9.364610606367e+02 -5.511449114003e+03 1.972207738597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. -5.28137512e-01 9.19178392e-01 9.49158509e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 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 1 1 1 0.023492547 -0.050642606 -0.049402466 0.004960575 -0.001166908 -0.004148592 0.005737797 0.008210139 0.006597045 0.007464551 0.004079694 0.004196996 -0.000880423 0.009548242 0.002019022 0.002288914 0.003915581 -0.003452594 0.000399998 0.003724727 0.003467436 0.004153905 -0.000741311 -0.002765336 -0.000852103 0.000610706 0.002751145 -0.000566385 0.000729209 -0.005727864 -0.018822430 0.001586700 0.004600718 -0.002766332 -0.000576093 -0.000197306 -0.002932837 -0.011952748 -0.011688978 0.001072859 -0.003729844 0.009891367 0.002948143 -0.004912513 -0.008462002 0.005055956 -0.008566301 0.000831641 -0.018159117 0.050692737 0.050051122 0.011049846 -0.000977225 -0.001395229 0.001646938 -0.008966702 0.000977741 0.002785774 0.007838464 -0.001172152 -0.003332788 -0.009112824 0.004213571 -0.006569511 0.008369910 -0.002058701 -0.011390935 0.001227529 0.002328980 -0.004423117 -0.005638090 -0.006532579 -0.002283883 -0.002624811 -0.004262832 0.006492345 0.000940341 -0.000427317 -0.003313470 0.004280783 0.000606077 0.003030175 0.003036517 0.002523656 0.001147086 -0.002050344 -0.001049186 -0.002110878 0.003666555 0.004015616 0.000271634 0.002249953 -0.004058072 -0.005440390 0.003158269 0.004159496 0.000402126 0.003520787 0.003295217 0.001084685 -0.001980535 0.004729243 0.001874770 -0.002616918 -0.004035994 -0.002290940 -0.001918517 -0.000979233 0.003089915 -0.004846982 0.000584492 0.002021455 -0.001867994 0.000122651 0.002083236 0.003093408 -0.001860736 -0.001890279 -0.003171636 0.001952100 -0.002536042 0.003447085 -0.001082110 -0.003993370 0.000133566 0.000843948 0.050692737 0.010403892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -940.372648835047 -940.372694904908 -0.000046069861 -940.372728161532 -0.000033256624 -940.372732401992 -0.000004240460 -940.372728875677 0.000003526316 -940.372733433025 -0.000004557348 -940.372733608944 -0.000000175919 -940.372733613195 -0.000000004251 -940.372733613534 -0.000000000339 -940.372733613594 -0.000000000060 -940.372733613637 -0.000000000043 -940.372733614 11 9.354331250458e+02 -5.469080157094e+03 1.951590098204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.738404 -14.046109 -10.009405 -9.954620 -9.930301 -9.926397 -9.921763 -9.921191 -9.918218 -9.915495 -9.914450 -9.911503 -9.910885 -9.910345 -9.907262 -9.901933 -9.901579 -9.900939 -9.900266 -9.899272 -9.898038 -9.897705 -9.886493 -0.951979 -0.865917 -0.791095 -0.782192 -0.768412 -0.725532 -0.701328 -0.688501 -0.676720 -0.670550 -0.668167 -0.647655 -0.599659 -0.572803 -0.566288 -0.559451 -0.543541 -0.537144 -0.517075 -0.509061 -0.498477 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262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13251 0.85919 0.97173 0.86750 1.29051 1.05487 1.03256 0.41952 0.28847 0.34814 1.15914 0.83110 0.82204 0.75843 0.97580 1.03919 1.10565 0.16429 0.24235 0.37193 1.17428 0.81396 0.71817 0.67085 0.85921 0.88269 0.89451 0.07994 0.11451 0.15210 1.17441 0.81394 0.75412 0.40457 0.89048 0.87502 0.81224 -0.14508 -0.16229 0.03560 1.17443 0.81393 0.75425 0.42487 0.82492 0.84797 0.89761 0.04485 -0.03552 -0.18929 1.17425 0.81428 0.72414 0.70995 0.92324 0.91092 0.87017 0.22774 0.23736 0.15268 1.17438 0.81403 0.74963 0.56065 0.91370 0.88346 0.81830 0.11359 0.20875 0.22139 1.17438 0.81394 0.74976 0.57759 0.92449 0.88322 0.80634 0.07245 0.14576 0.23499 1.17438 0.81403 0.75146 0.55452 0.84212 0.86636 0.90526 0.19190 0.12188 0.16250 1.17438 0.81402 0.74955 0.56878 0.83133 0.86908 0.91574 0.15579 0.11980 0.21999 1.17439 0.81409 0.76402 0.32170 0.80665 0.91031 0.85459 -0.11368 -0.08663 0.06840 1.17433 0.81408 0.74426 0.56381 0.92395 0.87352 0.83101 0.17358 0.14324 0.22346 1.17435 0.81403 0.75029 0.56757 0.91602 0.89943 0.80981 0.03586 0.18534 0.19980 1.17442 0.81414 0.75507 0.52588 0.82601 0.86430 0.91374 0.11625 0.10624 0.13698 1.17441 0.81412 0.75404 0.53045 0.83432 0.86240 0.90677 0.19672 0.09788 0.06816 1.17442 0.81417 0.75452 0.53771 0.83447 0.87564 0.89321 0.17466 0.17593 0.01107 1.17451 0.81400 0.78791 0.25809 0.90544 0.81520 0.77310 0.08984 0.10938 0.14282 1.17437 0.81389 0.75346 0.47608 0.89299 0.92259 0.78622 -0.05756 -0.23454 0.22338 1.17440 0.81401 0.75566 0.56251 0.91938 0.94361 0.74148 0.04494 0.17601 0.21090 1.17438 0.81404 0.75061 0.55844 0.92126 0.92281 0.76752 0.09017 0.11061 0.24752 1.17442 0.81414 0.75623 0.52744 0.91965 0.93006 0.75481 0.03096 0.08093 0.23426 1.17442 0.81414 0.75562 0.52201 0.91081 0.93451 0.75893 0.01338 0.11407 0.23937 1.17444 0.81416 0.75858 0.52559 0.93706 0.90936 0.74987 0.15140 -0.02823 0.23467 0.51366 0.26647 0.51076 0.26686 0.51109 0.26772 0.51133 0.25642 0.51646 0.25054 0.51463 0.23811 0.51586 0.24691 0.51832 0.23639 0.51598 0.26782 0.50555 0.18701 0.51635 0.25978 0.51648 0.26116 0.49776 0.19373 0.51608 0.25697 0.50986 0.21514 0.51721 0.26646 0.51526 0.25115 0.51559 0.25408 0.51529 0.25106 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 O N 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 H H H -0.265002 -0.469928 -0.360220 0.546990 0.441994 -0.744721 -0.457868 -0.382922 -0.384412 -0.418469 0.486180 -0.465241 -0.352501 -0.233022 -0.239283 -0.245795 0.129710 0.249123 -0.342914 -0.357359 -0.222888 -0.237259 -0.226901 0.219868 0.222376 0.221183 0.232255 0.233009 0.247259 0.237230 0.245289 0.216198 0.307441 0.223863 0.222361 0.308513 0.226948 0.275005 0.216332 0.233590 0.230339 0.233647 0.00000 -5.82671565e-01 1.19582954e+00 7.05907210e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4810 3.0395 1.7942 3.8277 -109.9833 -126.6194 -135.1297 -7.5868 -10.0235 0.9690 13.9275 -2.7086 -11.2189 -7.5868 -10.0235 0.9690 -215.4057 6.6095 -4.3405 -12.0051 -23.6089 4.9666 33.3049 -1.0824 16.1082 -7.2081 -13922.2735 -1472.8434 -649.7559 -154.9561 -205.5574 20.2307 50.4335 226.7934 31.4099 -2494.2288 -2739.6248 -357.1693 7.1569 74.6652 -33.1959 0 -940.3727336 3.127E-9 8.032E-6 10.3547565,-2.0138008,-8.3409557,-5.640604,-7.4522045,0.7204017 C01 [X(C21H19N1O1)] -0.5826716 1.1958295 0.7059072 @ -0.000006044 0.000002279 0.000007629 0.000017032 -0.000004730 -0.000000878 0.000003246 0.000001226 -0.000002174 -0.000002490 -0.000000855 -0.000003764 0.000006341 0.000003035 -0.000016262 -0.000002037 -0.000000444 -0.000006162 -0.000007042 0.000003049 -0.000000336 0.000001060 -0.000000441 0.000002124 0.000007166 -0.000008247 0.000007275 -0.000012823 0.000006457 0.000011749 -0.000018081 0.000005377 0.000000347 0.000013734 0.000002711 -0.000008661 -0.000004542 -0.000006710 0.000003621 -0.000010629 0.000009867 0.000010725 0.000003599 -0.000010571 0.000011167 0.000006171 0.000002876 -0.000002182 0.000033336 -0.000000958 -0.000007192 -0.000025669 0.000013740 0.000010717 -0.000004763 0.000000754 0.000003401 0.000025885 -0.000016527 -0.000011453 0.000009263 -0.000007152 -0.000000976 -0.000021156 -0.000005242 -0.000000019 0.000000834 0.000016674 0.000001431 -0.000001488 -0.000002637 -0.000004536 -0.000002396 -0.000008082 -0.000003055 0.000001622 -0.000005751 -0.000005090 0.000000615 -0.000004109 -0.000009001 0.000000404 0.000004511 -0.000006951 0.000002247 -0.000005243 0.000003973 -0.000005186 0.000007246 0.000001746 0.000006345 -0.000007992 0.000000051 -0.000003483 0.000004279 -0.000005395 -0.000000346 -0.000002628 -0.000000236 -0.000000023 0.000006458 0.000007778 0.000000950 -0.000004309 0.000005869 -0.000006479 -0.000000335 -0.000006773 0.000000208 0.000000770 0.000010380 -0.000001474 -0.000002245 0.000005679 -0.000006087 0.000007247 -0.000001576 0.000000065 0.000000210 0.000007049 0.000002915 0.000004739 -0.000008165 -0.000000802 0.000001702 -0.000001877 282.2307999999998 AuxInfo=1/0/N:6,16,23,14,15,21,22,9,10,19,20,7,8,12,13,3,5,4,18,11,17,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:42O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s2;s7s11;s8s11;s9;s10;s14s15;s1s2;s17;s18;s18;s19;s20;s21s22;s3;s6;s6;s6;s7;s8;s9;s10;s12;s13;s14;s15;s2;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000234819 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:6,16,23,14,15,21,22,9,10,19,20,7,8,12,13,3,5,4,18,11,17,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:42O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s2;s7s11;s8s11;s9;s10;s14s15;s1s2;s17;s18;s18;s19;s20;s21s22;s3;s6;s6;s6;s7;s8;s9;s10;s12;s13;s14;s15;s2;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7812.inp" -scrdir="/scratch/" chk=000234819-Freq.chk nprocshared=4 mem=3GB #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 000234819 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 16 14 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 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 (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| 0.000095 0.000027 0.108742 0.026701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.160254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.6842444544 268 628 268 80 80 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 42 42 42 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 0 282.2307999999998 AuxInfo=1/0/N:6,16,23,14,15,21,22,9,10,19,20,7,8,12,13,3,5,4,18,11,17,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:42O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s2;s7s11;s8s11;s9;s10;s14s15;s1s2;s17;s18;s18;s19;s20;s21s22;s3;s6;s6;s6;s7;s8;s9;s10;s12;s13;s14;s15;s2;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349503 0.000000 6.800826 5.817290 0.000000 5.366467 4.282696 1.536223 0.000000 7.213195 6.602642 1.538734 2.552557 0.000000 7.366270 6.463238 1.551314 2.524758 2.592219 0.000000 5.383286 3.731073 2.565809 1.417062 3.752919 3.423931 0.000000 4.278120 3.773821 2.578524 1.417758 3.051157 3.300627 2.427496 0.000000 7.279861 6.672890 2.548368 3.107481 1.421461 3.902022 4.058716 3.525701 0.000000 7.919442 7.613210 2.599324 3.677494 1.416771 2.955757 4.990604 3.870131 2.434281 0.000000 2.989990 1.424174 4.395225 2.860095 5.205315 5.093366 2.454951 2.444796 5.363332 6.237454 0.000000 4.386992 2.430151 3.867099 2.460948 4.924497 4.624158 1.408552 2.807266 5.090426 6.119681 1.420518 0.000000 2.918067 2.506150 3.883093 2.472714 4.414369 4.539421 2.826497 1.409301 4.678172 5.242592 1.421427 2.451020 0.000000 8.029103 7.713740 3.859472 4.431875 2.467076 5.057056 5.423073 4.594868 1.410105 2.820169 6.479100 6.359951 5.667934 0.000000 8.613886 8.542897 3.895472 4.851102 2.464153 4.369636 6.155524 4.864943 2.814084 1.415687 7.221977 7.213989 6.143197 2.440124 0.000000 8.670782 8.595008 4.394774 5.164801 2.856846 5.252188 6.343660 5.178323 2.448560 2.452942 7.335018 7.324849 6.336539 1.415803 1.411715 0.000000 1.270606 1.395995 6.820357 5.303731 7.439341 7.414749 4.986828 4.487918 7.486834 8.312078 2.543018 3.772436 3.083594 8.379919 9.126558 9.164210 0.000000 2.427921 2.452387 8.210690 6.679778 8.894254 8.781290 6.180186 5.963946 8.897928 9.805137 3.834896 4.846555 4.570146 9.792798 10.626077 10.626958 1.509696 0.000000 2.859696 3.700575 9.296078 7.780205 9.827270 9.906416 7.406917 6.918108 9.748113 10.665377 5.001764 6.116296 5.512329 10.504085 11.362128 11.292866 2.499355 1.418644 0.000000 3.699326 2.937178 8.660560 7.143206 9.530057 9.156123 6.403849 6.658545 9.586980 10.521180 4.326408 5.010971 5.340231 10.600182 11.455014 11.498204 2.584066 1.420709 2.447977 0.000000 4.258627 4.881370 10.607370 9.079776 11.188279 11.200649 8.600649 8.280253 11.089149 12.054763 6.252889 7.256570 6.873289 11.853680 12.763516 12.675058 3.809619 2.455531 1.409780 2.825622 0.000000 4.863351 4.333922 10.057863 8.543047 10.931062 10.545003 7.756733 8.066976 10.951202 11.929898 5.729684 6.356028 6.738207 11.942380 12.848909 12.861413 3.867290 2.457710 2.824756 1.412292 2.447199 0.000000 5.091441 5.139162 10.953538 9.420511 11.693194 11.493245 8.757010 8.789249 11.640535 12.638013 6.561753 7.362202 7.403976 12.519462 13.454562 13.405402 4.348116 2.840132 2.448221 2.449448 1.415280 1.414050 0.000000 7.486854 6.222795 1.110502 2.139279 2.142958 2.153030 2.610402 3.435729 2.776977 3.292593 4.839713 4.012822 4.604229 4.114274 4.482129 4.817236 7.355528 8.667092 9.811939 8.992196 11.074049 10.357872 11.323632 0.000000 6.961349 6.380212 2.207788 2.810761 2.901933 1.105344 3.894555 3.094640 4.262544 2.926204 5.062959 4.892403 4.283883 5.283480 4.278120 5.296125 7.162299 8.561410 9.609075 9.038548 10.926332 10.429806 11.301604 3.090246 0.000000 8.440654 7.551991 2.209110 3.497916 2.852346 1.105530 4.359133 4.307652 4.176794 2.896473 6.171696 5.635304 5.600738 5.182916 4.220381 5.206965 8.511875 9.882995 11.003618 10.248157 12.302272 11.633664 12.593544 2.508141 1.794588 0.000000 7.379535 6.232691 2.188930 2.732949 3.534075 1.104067 3.203716 3.635260 4.721494 4.050573 4.943835 4.316944 4.655868 5.977345 5.465028 6.294025 7.269552 8.537006 9.749465 8.750494 10.979080 10.104440 11.143141 2.477170 1.780744 1.789501 0.000000 6.417503 4.597196 2.765967 2.178969 4.045936 3.558263 1.097265 3.426710 4.328755 5.321586 3.443655 2.167771 3.923715 5.721560 6.509879 6.685035 5.922132 7.008640 8.280022 7.074395 9.408032 8.369944 9.450870 2.363858 4.280818 4.313878 3.194652 0.000000 4.705165 4.662021 2.780641 2.175051 2.787007 3.344063 3.423335 1.096348 3.377268 3.242379 3.432343 3.903484 2.161906 4.215350 4.106749 4.534375 5.163642 6.669680 7.490004 7.487851 8.883486 8.883720 9.508883 3.801916 2.890554 4.219706 3.937674 4.336925 0.000000 6.990734 6.134058 2.723592 2.919448 2.177264 4.247075 3.522294 3.505800 1.097266 3.428431 4.885195 4.469970 4.462842 2.173924 3.911291 3.440890 7.041853 8.375761 9.264954 8.985284 10.558149 10.317382 11.038356 2.686414 4.734497 4.652579 4.864819 3.719160 3.675966 0.000000 8.158221 7.869660 2.827302 3.948405 2.182316 2.567515 5.258927 4.125820 3.433915 1.094890 6.499039 6.389555 5.490905 3.914907 2.169057 3.436276 8.556632 10.042691 10.940469 10.710888 12.322836 12.121597 12.868572 3.590676 2.329334 2.362445 3.652558 5.578156 3.475294 4.342861 0.000000 4.896253 2.641116 4.738148 3.450734 5.859321 5.453612 2.173358 3.905567 5.950737 7.104837 2.186243 1.098333 3.448384 7.226889 8.207828 8.268512 4.033951 4.809928 6.140824 4.686314 7.130415 5.927602 7.042242 4.691905 5.815998 6.415663 5.001873 2.489223 5.001768 5.216612 7.374552 0.000000 2.203223 2.750073 4.762193 3.463448 5.087819 5.329387 3.917581 2.184874 5.314842 5.729442 2.174198 3.437133 1.091163 6.118722 6.482181 6.664424 2.793784 4.290385 5.012017 5.281722 6.409766 6.624411 7.108898 5.573202 4.895077 6.366088 5.518379 5.014759 2.503148 5.202271 5.957417 4.346828 0.000000 8.327496 8.017473 4.722907 5.123363 3.455805 6.030478 5.946943 5.266269 2.174712 3.916200 6.882567 6.767872 6.176527 1.096056 3.435536 2.181470 8.651282 9.998198 10.638126 10.823538 11.949143 12.118276 12.637095 4.850979 6.300204 6.188908 6.889811 6.217175 4.984376 2.499832 5.010961 7.555084 6.592203 0.000000 9.310420 9.395945 4.774850 5.759896 3.451885 4.982162 7.103799 5.681857 3.910283 2.177652 8.092854 8.151351 6.938804 3.436040 1.096223 2.177440 9.905768 11.413426 12.107309 12.276941 13.515674 13.670207 14.246119 5.399765 4.750886 4.709420 6.084691 7.471094 4.820409 5.007484 2.488723 9.167124 7.184465 4.345319 0.000000 3.223059 1.022261 6.279427 4.772994 7.177712 6.937255 3.937148 4.519347 7.204825 8.280103 2.074592 2.531490 3.380868 8.302891 9.254837 9.272254 2.062262 2.529530 3.875671 2.527499 4.846424 3.857456 4.842050 6.528867 6.978085 8.004892 6.587921 4.616301 5.489702 6.554046 8.545259 2.292036 3.751751 8.558500 10.149410 0.000000 9.401932 9.477541 5.490524 6.224189 3.952673 6.318087 7.389849 6.153161 3.442939 3.447339 8.269282 8.322671 7.239534 2.184593 2.181162 1.095827 9.965068 11.412378 11.989078 12.345863 13.364258 13.688336 14.160744 5.888840 6.317064 6.222529 7.372153 7.738719 5.458756 4.347217 4.340267 9.260700 7.473518 2.517684 2.513320 10.174842 0.000000 2.512192 3.978293 9.192711 7.719510 9.566115 9.837618 7.532313 6.715994 9.448536 10.316126 5.101166 6.344418 5.343618 10.086577 10.904470 10.802334 2.649448 2.161407 1.094781 3.429371 2.190198 3.919103 3.449761 9.788462 9.468592 10.917623 9.798918 8.478516 7.151267 9.044778 10.621494 6.537696 4.675631 10.202807 11.605103 4.382432 11.431720 0.000000 4.049301 2.687371 8.074845 6.597350 9.075654 8.502306 5.735622 6.290569 9.213200 10.104997 3.920168 4.362771 5.081626 10.324013 11.130537 11.237653 2.841000 2.197263 3.450837 1.097423 3.921792 2.164044 3.433314 8.334938 8.461565 9.575831 8.002179 6.312059 7.200550 8.593833 10.249555 3.919236 5.225794 10.604659 11.969577 2.061043 12.143594 4.343989 0.000000 4.912805 5.831697 11.459922 9.944743 11.948499 12.076713 9.541300 9.067735 11.802239 12.767010 7.161243 8.223625 7.666411 12.478122 13.395870 13.264804 4.672696 3.445893 2.173549 3.921012 1.095400 3.440607 2.180436 11.962858 11.757725 13.174133 11.909879 10.378574 9.593497 11.299750 13.057317 8.144831 7.103920 12.530424 14.117579 5.866249 13.893262 2.526323 5.017030 0.000000 5.823874 5.005481 10.543475 9.061127 11.518668 10.976717 8.157077 8.719162 11.573608 12.556798 6.336723 6.773080 7.449856 12.630228 13.540466 13.581415 4.755613 3.448381 3.920114 2.175565 3.440917 1.095503 2.179593 10.764373 10.924896 12.045575 10.442668 8.658325 9.592954 10.900947 12.717050 6.202601 7.444246 12.819540 14.379156 4.375150 14.444823 5.014306 2.482691 4.347372 0.000000 6.161378 6.211987 12.023499 10.491715 12.777580 12.554485 9.789748 9.881327 12.709683 13.731530 7.635575 8.387865 8.498220 13.583449 14.546795 14.483426 5.443524 3.935711 3.441313 3.441853 2.182390 2.179803 1.095580 12.369944 12.370738 13.653158 12.176397 10.446506 10.604259 12.086716 13.960210 8.006523 8.200214 13.676284 15.339561 5.859126 15.229774 4.359305 4.333855 2.514320 2.511171 0.000000 C21H19NO 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 0 282.2307999999998 AuxInfo=1/0/N:6,16,23,14,15,21,22,9,10,19,20,7,8,12,13,3,5,4,18,11,17,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:42O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s2;s7s11;s8s11;s9;s10;s14s15;s1s2;s17;s18;s18;s19;s20;s21s22;s3;s6;s6;s6;s7;s8;s9;s10;s12;s13;s14;s15;s2;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7447544 0.0862019 0.0815792 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= 15576 NPrTT= 79941 LenC2= 12330 LenP2D= 38582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.19D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -939.981372363678 -939.927515459541 0.053856904138 -940.199754736204 -0.272239276664 -940.240636898887 -0.040882162682 -940.364955256023 -0.124318357137 -940.370691157388 -0.005735901364 -940.372428074975 -0.001736917587 -940.372643503239 -0.000215428265 -940.372660038187 -0.000016534947 -940.372663773947 -0.000003735760 -940.372668397546 -0.000004623599 -940.372664863559 0.000003533987 -940.372670712945 -0.000005849386 -940.372671040512 -0.000000327567 -940.372671053135 -0.000000012623 -940.372671053426 -0.000000000291 -940.372671053470 -0.000000000044 -940.372671053519 -0.000000000049 -940.372671054 18 9.354334441268e+02 -5.469080726225e+03 1.951590366591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237766 IEndB= 237766 NGot= 402653184 MDV= 402504151 LenX= 402504151 LenY= 402431886 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652492 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= 660000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 7.07D+02 1.43D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.31D+02 1.85D+00. 126 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 5.29D-01 7.23D-02. 126 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.56D-04 8.54D-04. 90 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 4.59D-08 1.75D-05. 12 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 5.21D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.20D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 609 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.413 -4.075 216.962 -20.658 15.793 154.197 573.748 -10.993 460.138 -55.368 72.330 308.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4901.400S 2017-12-18T06:08:12.000+01:00 -18.73841 -14.04611 -10.00941 -9.95462 -9.93030 -9.92640 -9.92176 -9.92119 -9.91822 -9.91549 -9.91445 -9.91151 -9.91087 -9.91035 -9.90726 -9.90192 -9.90157 -9.90093 -9.90026 -9.89926 -9.89803 -9.89770 -9.88649 -0.95198 -0.86592 -0.79109 -0.78219 -0.76840 -0.72553 -0.70133 -0.68850 -0.67672 -0.67055 -0.66816 -0.64766 -0.59966 -0.57280 -0.56629 -0.55945 -0.54354 -0.53714 -0.51707 -0.50906 -0.49847 -0.47485 -0.45836 -0.44006 -0.42662 -0.41587 -0.41385 -0.40171 -0.39840 -0.39185 -0.38983 -0.38641 -0.38244 -0.37695 -0.37233 -0.36605 -0.36371 -0.35216 -0.34093 -0.33167 -0.32400 -0.32307 -0.32174 -0.31460 -0.31156 -0.30588 -0.29601 -0.29175 -0.28349 -0.26532 -0.24135 -0.23771 -0.22692 -0.22115 -0.21531 -0.20650 -0.19138 -0.08136 -0.05154 -0.04000 -0.03483 -0.03271 -0.02575 0.01185 0.04802 0.08344 0.08980 0.09379 0.09576 0.09805 0.10173 0.10382 0.11680 0.12104 0.12911 0.13413 0.14109 0.14217 0.14414 0.14953 0.15517 0.15776 0.16078 0.16208 0.16863 0.17125 0.17942 0.18098 0.18657 0.19764 0.20292 0.20878 0.21509 0.22291 0.23126 0.23992 0.24296 0.24703 0.25264 0.25885 0.26251 0.26590 0.26756 0.27554 0.27843 0.28456 0.29187 0.29933 0.30389 0.31334 0.31986 0.32484 0.32561 0.32788 0.33647 0.34204 0.34564 0.34626 0.35081 0.35505 0.35897 0.36608 0.36744 0.37429 0.37674 0.37763 0.38005 0.38783 0.39579 0.39766 0.40055 0.40375 0.41039 0.41170 0.41409 0.41934 0.42226 0.42547 0.43152 0.44195 0.45016 0.45070 0.45929 0.45983 0.46400 0.46930 0.47947 0.48464 0.49502 0.50277 0.50636 0.51679 0.52919 0.53301 0.55188 0.56332 0.57541 0.58574 0.61081 0.61473 0.61541 0.62319 0.62972 0.63413 0.63697 0.64700 0.65256 0.65752 0.67942 0.69639 0.70672 0.72452 0.74373 0.74508 0.76307 0.77136 0.79794 0.84564 0.86144 0.87012 0.88527 0.89208 0.90742 0.91825 0.92071 0.92508 0.93768 0.94758 0.95152 0.95474 0.97210 0.98022 0.98603 1.01715 1.03661 1.04196 1.05836 1.06635 1.07671 1.09623 1.10335 1.10943 1.11788 1.12390 1.13996 1.16299 1.17189 1.18800 1.20317 1.22111 1.25417 1.28510 1.30680 1.32339 1.36238 1.40679 1.43176 1.45333 1.47445 1.49396 1.52147 1.72297 22.26873 22.31503 22.38209 22.49136 22.54149 22.55162 22.56358 22.56798 22.58236 22.58347 22.61183 22.64846 22.65389 22.66017 22.66593 22.68926 22.71916 22.74092 22.76283 22.78297 22.79279 31.50568 41.56286 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 O N 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 H H H -0.264999 -0.469914 -0.360100 0.546735 0.442014 -0.744710 -0.457853 -0.382773 -0.384366 -0.418425 0.486224 -0.465135 -0.352585 -0.233055 -0.239311 -0.245804 0.129685 0.249150 -0.342934 -0.357364 -0.222877 -0.237269 -0.226891 0.219844 0.222373 0.221180 0.232251 0.233006 0.247213 0.237231 0.245258 0.216174 0.307426 0.223857 0.222373 0.308505 0.226950 0.275029 0.216322 0.233589 0.230340 0.233636 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C C C C C C C C C C C C -0.264999 -0.161409 -0.140256 0.546735 0.442014 -0.068906 -0.224847 -0.135560 -0.147134 -0.173167 0.486224 -0.248961 -0.045159 -0.009198 -0.016938 -0.018854 0.129685 0.249150 -0.067905 -0.141042 0.010712 -0.006928 0.006745 0.00000 -6.07200705e-01 1.13606702e+00 7.80096239e-01 3.77412846e+02 -4.07491067e+00 2.16961876e+02 -2.06577147e+01 1.57934121e+01 1.54197203e+02 -14.9266 -2.3465 -0.4322 0.0005 0.0006 0.0007 12.7271 23.8096 25.9693 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1723 23.8057 25.9555 41.8214 46.1362 70.5446 78.5926 118.6837 156.1265 170.5881 198.5779 225.3908 244.8183 264.5880 293.1526 308.7792 356.5076 368.5387 402.3413 402.7013 408.5671 414.7837 448.1329 460.8291 487.1455 552.4860 563.4456 607.3205 613.7893 616.5762 638.1513 639.5423 663.5980 685.2171 702.6730 704.6187 719.2467 741.9766 781.2961 787.1750 794.7867 826.2222 829.8786 853.0234 855.1840 866.9854 870.0674 921.9267 933.4054 945.5188 978.4120 981.5535 982.8955 989.2120 991.3609 995.3582 996.5683 1005.3496 1007.8515 1023.6686 1025.2559 1042.0597 1061.5975 1079.9419 1092.7451 1100.5279 1125.4774 1172.0470 1173.8134 1189.2164 1191.1154 1193.0563 1196.4313 1209.9758 1242.9528 1260.1767 1265.3460 1296.1421 1317.1451 1321.0248 1329.5824 1376.0236 1381.7917 1384.4989 1390.7293 1411.1548 1433.6177 1435.3706 1475.3362 1477.7457 1482.0928 1483.9430 1498.9661 1508.4845 1574.6801 1589.9114 1593.7577 1608.5548 1609.6252 1613.2003 1623.9152 2962.9543 2980.6795 3077.1766 3084.0879 3102.2926 3113.8195 3115.5624 3123.8203 3128.2479 3132.3239 3133.7991 3137.3745 3145.1646 3149.7466 3158.7261 3162.9202 3170.2500 3194.3869 3529.2826 4.7681 4.7020 3.9211 4.4673 4.8035 5.0807 5.3573 4.4239 5.2162 4.1802 4.4025 4.3792 3.9993 3.0173 1.1627 6.2628 5.1316 4.6168 2.8238 2.8186 3.1281 4.4292 3.9365 4.0885 4.0070 3.0809 3.2838 4.0975 6.0360 6.2779 1.2697 5.7272 4.9360 5.0938 1.5163 1.9437 2.6909 3.4915 2.2713 2.3883 2.8219 1.8369 2.9152 1.3359 1.2517 5.1215 1.4160 1.3920 1.4508 1.3755 1.4182 2.2093 1.4298 5.2718 3.9447 1.3939 1.3606 1.3468 2.8531 2.4184 2.2239 1.6527 2.0822 1.9071 2.1617 1.8108 1.3924 1.0511 1.0582 1.2704 1.1632 1.1640 1.8201 1.7953 3.5202 2.0047 1.7334 1.5085 1.3461 1.5268 1.3010 4.5766 5.3939 8.6337 1.2146 3.5413 2.2471 2.1965 2.0903 1.0757 1.2112 1.8081 2.1734 2.7252 6.6293 5.6733 5.4363 4.9569 6.0855 6.0088 6.3856 1.0827 1.0355 1.1002 1.0993 1.0872 1.0878 1.0860 1.0866 1.0952 1.0868 1.0917 1.0924 1.0919 1.0947 1.0956 1.1009 1.1006 1.0943 1.0758 0.0004 0.0016 0.0016 0.0046 0.0060 0.0149 0.0195 0.0367 0.0749 0.0717 0.1023 0.1311 0.1412 0.1245 0.0589 0.3518 0.3843 0.3695 0.2693 0.2693 0.3076 0.4490 0.4658 0.5116 0.5603 0.5541 0.6142 0.8904 1.3398 1.4062 0.3046 1.3802 1.2807 1.4091 0.4411 0.5686 0.8202 1.1325 0.8169 0.8719 1.0502 0.7388 1.1829 0.5727 0.5394 2.2681 0.6316 0.6971 0.7447 0.7245 0.7999 1.2541 0.8139 3.0394 2.2842 0.8137 0.7962 0.8020 1.7075 1.4932 1.3773 1.0574 1.3826 1.3104 1.5208 1.2921 1.0391 0.8507 0.8590 1.0585 0.9723 0.9762 1.5350 1.5486 3.2042 1.8757 1.6352 1.4931 1.3759 1.5698 1.3550 5.1055 6.0679 9.7506 1.3841 4.1550 2.7211 2.6663 2.6806 1.3840 1.5675 2.3458 2.8772 3.6536 9.6851 8.4495 8.1357 7.5566 9.2896 9.2133 9.9215 5.6002 5.4205 6.1382 6.1604 6.1647 6.2141 6.2110 6.2476 6.3148 6.2823 6.3170 6.3351 6.3641 6.3988 6.4406 6.4892 6.5171 6.5789 7.8951 1.3100 0.0193 0.0552 1.3946 0.2821 0.1624 2.4667 3.6520 0.8144 0.2771 0.6386 1.5210 4.9528 3.9402 2.0798 2.1214 1.3164 1.9952 0.0800 0.5266 0.5062 0.6386 9.1667 3.0609 5.0528 27.9039 16.3728 2.4969 1.1290 0.1478 32.6360 0.4996 29.4704 11.8636 96.7619 47.0452 23.6591 3.6154 14.4354 37.1926 1.9507 32.5823 12.6960 0.6061 1.0273 14.5404 38.3807 5.0890 3.0030 0.6963 0.1332 2.9953 1.9525 0.6698 0.4022 0.2230 3.1412 2.3006 8.4441 33.7280 6.1995 10.0446 16.1730 19.1304 4.9919 5.3448 17.7193 0.0397 1.5613 0.1558 14.4230 2.6551 1.5938 0.5462 74.1539 41.7046 8.3220 9.3065 11.3073 64.8839 4.8910 71.7648 48.5630 9.5341 13.0228 48.6312 5.5939 10.7261 36.1988 18.0940 7.5394 17.7199 80.0365 467.8366 69.3410 11.3041 30.5012 50.0477 6.0996 9.2618 10.5143 18.5407 30.3007 47.0741 35.1859 24.4704 14.2451 7.4762 0.2747 26.2298 0.6514 5.8138 25.7740 21.5599 38.9998 16.9260 22.3431 24.4406 5.4530 9.4192 8 7 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 1 1 1 0.02 -0.12 0.18 -0.01 0.00 0.01 -0.01 0.00 0.07 -0.01 -0.02 0.07 0.01 0.00 0.00 -0.03 0.06 0.10 -0.02 0.02 0.02 0.01 -0.05 0.11 0.06 -0.04 -0.02 -0.03 0.04 -0.05 -0.01 -0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.10 0.08 -0.04 -0.09 -0.01 0.04 -0.12 0.04 0.00 -0.14 0.00 -0.05 0.07 0.00 -0.01 0.00 -0.01 -0.02 0.13 0.00 0.04 -0.19 -0.02 0.02 0.06 -0.01 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