Gaussian 09 GINC-KIMIK2070 CBGUSER 000130972 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.1975999999998 0 1 AuxInfo=1/0/N:21,19,16,22,14,20,24,13,15,17,18,23,25,9,10,12,7,11,6,8,5,4,1,2,3/E:(14,15)/CRV:7.3,10.3,11.3,12.3,13.3,17.2,18.2,23.1,24.1,25.1/rA:50O1O1O1NNNN2NNNN2NCCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;;;s5;s13;s4;s13;s1s4s14;s2s5s15;s16;s6s15;s4;s7s19;s7s9s10;s8s11;s3s11s12;s13;s14;s14;s15;s16;s16;s5;s19;s19;s20;s20;s21;s21;s21;s22;s22;s6;s8;s24;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14277.inp" -scrdir="/scratch/" chk=000130972.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000130972 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 16 16 16 14 14 14 14 14 14 14 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 2 2 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 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 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 R48 R49 R50 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 21 21 21 22 22 24 17 18 25 15 17 21 13 18 32 8 20 42 22 23 24 43 23 45 46 23 47 48 24 25 25 49 50 14 16 26 17 27 28 18 20 29 19 30 31 22 33 34 35 36 37 38 39 40 41 44 1.2319 1.2328 1.2308 1.4759 1.3995 1.4604 1.4689 1.3778 1.0155 1.3846 1.4545 1.0193 1.4637 1.2967 1.3719 1.015 1.3771 1.0144 1.0137 1.375 1.014 1.0143 1.294 1.3775 1.379 1.0143 1.0145 1.5343 1.5287 1.0984 1.5129 1.0984 1.0958 1.5192 1.5282 1.0938 1.5275 1.0977 1.0968 1.5245 1.0962 1.0967 1.0991 1.0977 1.0937 1.0937 1.0913 1.0968 1.0969 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 A85 A86 15 15 17 13 13 18 8 8 20 22 6 6 24 23 23 45 23 23 47 24 25 25 49 5 5 5 14 14 16 13 13 13 17 17 27 4 4 4 18 18 20 13 13 13 19 19 30 1 1 4 2 2 5 16 16 16 22 22 33 6 6 6 15 15 35 4 4 4 37 37 38 7 7 7 19 19 40 7 7 9 8 8 11 3 3 11 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 17 21 21 18 32 32 20 42 42 23 24 43 43 45 46 46 47 48 48 25 49 50 50 14 16 26 16 26 26 17 27 28 27 28 28 18 20 29 20 29 29 19 30 31 30 31 31 4 14 14 5 15 15 22 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 19 40 41 40 41 41 9 10 10 11 44 44 11 12 12 121.8554 119.018 118.8871 130.6048 114.749 114.4339 108.3623 108.5493 109.8027 116.752 118.4508 119.2877 122.2613 120.9987 122.2658 116.7354 121.5444 121.0844 117.3712 118.1574 121.3561 121.3541 117.2898 118.0317 109.1965 103.92 109.8671 106.3971 108.956 114.0821 108.6613 112.2948 107.8374 108.922 104.5141 104.715 114.8526 110.3338 112.241 107.3107 107.183 111.1455 109.8386 109.8018 108.099 110.8402 107.0106 124.9078 120.0136 115.0784 121.338 121.8679 116.7938 112.2032 110.2311 109.7622 108.5485 108.8203 107.1297 110.8552 109.9227 110.3256 108.5037 110.8806 106.2295 109.3419 111.2062 109.9541 107.999 110.5483 107.7662 109.8554 110.3589 110.4866 108.285 109.3082 108.4993 127.8621 120.3137 111.8242 128.8455 109.8552 121.2966 126.4317 121.3643 112.2039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 17 17 17 21 21 21 15 15 21 21 15 15 15 17 17 17 18 18 18 32 32 32 13 13 32 32 20 20 42 42 8 8 8 42 42 42 23 23 23 22 22 6 6 43 43 45 45 46 46 47 47 48 48 25 25 24 24 49 49 50 50 5 5 5 16 16 16 26 26 26 5 5 5 14 14 14 26 26 26 13 13 27 27 28 28 4 4 20 20 29 29 4 4 4 18 18 18 29 29 29 13 13 13 30 30 30 31 31 31 16 16 16 33 33 33 34 34 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 17 17 17 17 21 21 21 21 21 21 13 13 13 13 13 13 18 18 18 18 8 8 8 8 20 20 20 20 20 20 22 22 22 23 23 24 24 24 24 23 23 23 23 23 23 23 23 24 24 25 25 25 25 25 25 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 18 20 29 18 20 29 1 14 1 14 37 38 39 37 38 39 14 16 26 14 16 26 2 15 2 15 24 43 24 43 15 35 36 15 35 36 19 40 41 9 10 11 44 11 44 7 10 7 10 7 9 7 9 8 44 3 12 3 11 3 11 17 27 28 17 27 28 17 27 28 19 30 31 19 30 31 19 30 31 1 4 1 4 1 4 2 5 2 5 2 5 6 35 36 6 35 36 6 35 36 22 33 34 22 33 34 22 33 34 7 40 41 7 40 41 7 40 41 78.3942 -158.0383 -36.7826 -95.9178 27.6497 148.9054 -179.5845 0.2529 -5.2653 174.5721 49.8518 169.0258 -71.6948 -124.6309 -5.4568 113.8225 26.0081 -100.3652 143.4884 -159.6602 73.9665 -42.1799 170.9547 -8.8626 -3.3913 176.7914 121.3487 -58.8158 -119.449 60.3866 177.946 57.9914 -58.834 59.5364 -60.4183 -177.2436 -177.7928 -58.4652 61.5299 0.0008 -179.989 3.066 -177.5308 -176.7644 2.6389 179.9791 -0.0303 -0.1527 179.8378 179.94 -0.0513 0.029 -179.9624 179.8893 0.5462 -0.0087 179.9943 0.0076 -179.9952 179.9697 -0.033 37.105 157.442 -87.447 163.1534 -76.5096 38.6014 -79.0476 41.2894 156.4005 -70.9216 169.4978 52.0814 158.1641 38.5835 -78.8329 41.9658 -77.6148 164.9688 112.7169 -67.129 -8.0801 172.074 -120.9489 59.2051 117.3064 -62.8773 -7.9236 171.8927 -125.4246 54.3917 61.5572 -177.6444 -61.3423 -178.9811 -58.1827 58.1195 -61.4041 59.3943 175.6965 179.496 58.3917 -59.3803 -59.8917 179.0039 61.2319 57.092 -64.0124 178.2156 -61.4133 177.9974 59.9729 60.6542 -59.9351 -177.9596 176.9228 56.3335 -61.6909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 300 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 15424 LenP2D= 46837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.78D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00226 0.00266 0.00395 0.00443 0.00497 0.00501 0.00768 0.00916 0.01024 0.01094 0.01188 0.01284 0.01463 0.01705 0.01793 0.01911 0.01971 0.01975 0.01990 0.02081 0.02209 0.02336 0.02410 0.02474 0.02552 0.02986 0.03141 0.03322 0.03422 0.03523 0.03583 0.03787 0.04157 0.04815 0.04869 0.04913 0.05006 0.05204 0.05460 0.05596 0.05634 0.06088 0.06155 0.06546 0.06808 0.07394 0.07732 0.08168 0.08259 0.08687 0.09008 0.09366 0.10237 0.10904 0.12032 0.12276 0.12670 0.12920 0.13731 0.14170 0.14422 0.15162 0.15791 0.15926 0.15953 0.15983 0.16008 0.16027 0.16038 0.16078 0.16122 0.16407 0.16742 0.17671 0.20630 0.21454 0.21701 0.21923 0.22132 0.22358 0.22382 0.22955 0.23160 0.23596 0.24206 0.24769 0.25003 0.25047 0.25101 0.25381 0.25683 0.26247 0.28457 0.28856 0.29636 0.29858 0.29962 0.30249 0.30575 0.31751 0.33197 0.33688 0.33854 0.33897 0.33949 0.33978 0.34025 0.34035 0.34066 0.34151 0.34164 0.34257 0.34338 0.34423 0.34471 0.34681 0.35204 0.36445 0.36957 0.37694 0.40679 0.43733 0.44418 0.45075 0.45219 0.45244 0.45254 0.45327 0.45365 0.45421 0.45908 0.46603 0.47954 0.49030 0.49538 0.50345 0.51691 0.55852 0.67589 0.69044 0.84261 0.89214 0.90514 RFO step: Lambda=-1.12806646D-08. 1 2 0.00026582 0.00000006 0.00000014 0.00000014 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 R48 R49 R50 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 A80 A81 A82 A83 A84 A85 A86 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 D117 D118 2.40340 2.40491 2.40107 2.80888 2.62684 2.79654 2.82194 2.60911 1.93930 2.65999 2.79513 1.94111 2.78980 2.48188 2.60344 1.94399 2.65405 1.92285 1.91928 2.65157 1.92540 1.92471 2.48109 2.72801 2.60855 1.92131 1.92322 2.92758 2.93040 2.10151 2.89949 2.08235 2.09016 2.94148 2.91174 2.09744 2.91652 2.09720 2.08988 2.91972 2.09405 2.09718 2.10104 2.08140 2.09226 2.08143 2.08595 2.11063 2.11003 2.09206 2.09624 2.09998 2.08200 2.33494 1.99564 1.95232 2.01446 1.95809 2.01976 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0.00001 -0.00003 -0.00004 0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00004 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00007 -0.00001 0.00000 0.00000 -0.00007 0.00003 0.00002 0.00001 0.00001 0.00001 0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00004 -0.00004 -0.00002 -0.00003 -0.00005 0.00004 -0.00003 0.00002 -0.00001 -0.00003 0.00002 0.00003 -0.00003 -0.00005 0.00009 -0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00004 -0.00004 -0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00004 -0.00006 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00007 -0.00003 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00007 0.00002 0.00004 0.00000 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-0.00019 -0.00015 -0.00008 -0.00017 -0.00014 0.00005 0.00002 -0.00001 0.00012 0.00008 0.00006 0.00010 0.00006 0.00004 2.40340 2.40492 2.40105 2.80886 2.62685 2.79651 2.82190 2.60911 1.93931 2.66000 2.79516 1.94113 2.78981 2.48185 2.60348 1.94399 2.65410 1.92284 1.91927 2.65160 1.92538 1.92470 2.48107 2.72808 2.60854 1.92131 1.92323 2.92751 2.93043 2.10152 2.89950 2.08236 2.09017 2.94153 2.91174 2.09744 2.91653 2.09719 2.08988 2.91973 2.09405 2.09719 2.10104 2.08140 2.09226 2.08143 2.08595 2.11063 2.11002 2.09206 2.09623 2.09999 2.08204 2.33494 1.99568 1.95228 2.01444 1.95806 2.01971 2.08211 2.13749 2.08781 2.04519 2.10324 2.08548 2.06082 2.08800 2.00552 2.05554 2.00728 2.08379 2.08149 2.11776 1.99539 1.92375 1.85925 1.92620 1.86428 1.89011 1.96886 1.87004 1.92409 1.84622 1.97662 1.87040 1.95078 1.98390 1.88589 1.90424 1.86644 1.86695 2.00428 1.87647 1.92344 1.89312 1.89142 1.87047 2.14554 2.10914 2.02751 2.10425 2.11677 2.06215 1.94840 1.93125 1.92183 1.87050 1.90689 1.88311 1.91549 1.98779 1.89332 1.87298 1.93325 1.86067 1.93384 1.85962 1.93380 1.89622 1.91971 1.91944 1.90572 1.96162 1.94260 1.89835 1.88839 1.86516 2.21475 2.08911 1.97917 2.17016 1.97681 2.13620 2.20625 2.15618 1.92076 1.27569 -2.84247 -0.77328 -1.75870 0.40632 2.47551 -3.11847 -0.02454 -0.08298 3.01095 1.08594 -3.13754 -1.04995 -1.94932 0.11038 2.19798 -0.03290 -2.21448 2.02187 3.13708 0.95549 -1.09134 -3.13237 0.01586 -0.01864 3.12959 1.82348 -1.14266 -2.09548 1.22156 -3.05829 1.12486 -0.94392 0.88839 -1.21165 3.00276 -2.89859 -0.79047 1.30100 -0.13813 2.98302 0.04128 -3.10469 3.01145 -0.13451 2.72399 -0.39825 -0.13660 3.02435 2.53853 -0.62088 -0.05825 3.06553 3.12479 -0.01205 0.01967 -3.12469 -0.00289 3.14138 -3.12666 0.01761 1.03866 3.06336 -1.19012 -3.06424 -1.03954 0.99016 -1.01323 1.01146 3.04116 -1.07722 3.09757 1.06449 2.98539 0.87700 -1.15609 0.95039 -1.15801 3.09210 1.80912 -1.28588 -0.22974 2.95844 -2.27319 0.91500 2.15064 -0.99764 -0.05845 3.07646 -2.07191 1.06299 1.09774 -3.01704 -0.99241 -2.99543 -0.82702 1.19761 -0.98229 1.18612 -3.07244 -3.12183 1.07969 -1.00057 -1.02260 -3.10426 1.09867 1.00252 -1.07914 3.12379 -1.06791 3.06896 1.04895 1.04939 -1.09693 -3.11694 3.08539 0.93907 -1.08094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001140 0.000266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.698385e-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 R45 R46 R47 R48 R49 R50 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 21 21 21 22 22 24 17 18 25 15 17 21 13 18 32 8 20 42 22 23 24 43 23 45 46 23 47 48 24 25 25 49 50 14 16 26 17 27 28 18 20 29 19 30 31 22 33 34 35 36 37 38 39 40 41 44 1.2718 1.2726 1.2706 1.4864 1.3901 1.4799 1.4933 1.3807 1.0262 1.4076 1.4791 1.0272 1.4763 1.3134 1.3777 1.0287 1.4045 1.0175 1.0156 1.4031 1.0189 1.0185 1.3129 1.4436 1.3804 1.0167 1.0177 1.5492 1.5507 1.1121 1.5343 1.1019 1.1061 1.5566 1.5408 1.1099 1.5434 1.1098 1.1059 1.545 1.1081 1.1098 1.1118 1.1014 1.1072 1.1014 1.1038 1.1169 1.1166 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 A85 A86 15 15 17 13 13 18 8 8 20 22 6 6 24 23 23 45 23 23 47 24 25 25 49 5 5 5 14 14 16 13 13 13 17 17 27 4 4 4 18 18 20 13 13 13 19 19 30 1 1 4 2 2 5 16 16 16 22 22 33 6 6 6 15 15 35 4 4 4 37 37 38 7 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111.6367 110.6507 110.1133 107.1679 109.2583 107.896 109.7508 113.8916 108.4799 107.3132 110.7668 106.608 110.8004 106.5479 110.7972 108.6455 109.9949 109.9747 109.1875 112.3922 111.3061 108.7671 108.198 106.8644 126.8947 119.6962 113.4 124.3416 113.2649 122.393 126.4094 123.5372 110.0532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 17 17 17 21 21 21 15 15 21 21 15 15 15 17 17 17 18 18 18 32 32 32 13 13 32 32 20 20 42 42 8 8 8 42 42 42 23 23 23 22 22 6 6 43 43 45 45 46 46 47 47 48 48 25 25 24 24 49 49 50 50 5 5 5 16 16 16 26 26 26 5 5 5 14 14 14 26 26 26 13 13 27 27 28 28 4 4 20 20 29 29 4 4 4 18 18 18 29 29 29 13 13 13 30 30 30 31 31 31 16 16 16 33 33 33 34 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 15 15 15 15 15 15 17 17 17 17 21 21 21 21 21 21 13 13 13 13 13 13 18 18 18 18 8 8 8 8 20 20 20 20 20 20 22 22 22 23 23 24 24 24 24 23 23 23 23 23 23 23 23 24 24 25 25 25 25 25 25 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 18 20 29 18 20 29 1 14 1 14 37 38 39 37 38 39 14 16 26 14 16 26 2 15 2 15 24 43 24 43 15 35 36 15 35 36 19 40 41 9 10 11 44 11 44 7 10 7 10 7 9 7 9 8 44 3 12 3 11 3 11 17 27 28 17 27 28 17 27 28 19 30 31 19 30 31 19 30 31 1 4 1 4 1 4 2 5 2 5 2 5 6 35 36 6 35 36 6 35 36 22 33 34 22 33 34 22 33 34 7 40 41 7 40 41 7 40 73.0817 -162.8707 -44.315 -100.7544 23.2933 141.8489 -178.6645 -1.3888 -4.765 172.5107 62.212 -179.7764 -60.1691 -111.6741 6.3374 125.9448 -1.8815 -126.8775 115.8449 179.7475 54.7516 -62.5261 -179.4679 0.9158 -1.0671 179.3166 104.4852 -65.4688 -120.0472 69.9988 -175.2306 64.4462 -54.0855 50.8901 -69.433 172.0352 -166.0912 -45.3073 74.5256 -7.9065 170.9187 2.3568 -177.8847 172.5418 -7.6998 156.073 -22.815 -7.8208 173.2911 145.451 -35.5727 -3.3315 175.6448 179.0423 -0.6949 1.1165 -179.0432 -0.1692 179.9849 -179.14 1.0141 59.5014 175.5076 -68.198 -175.5749 -59.5687 56.7257 -58.0606 57.9456 174.2399 -61.7126 177.4838 60.9987 171.0555 50.2519 -66.2332 54.4611 -66.3426 177.1724 103.6575 -73.6792 -13.1587 169.5045 -130.2427 52.4206 123.2192 -57.1674 -3.3536 176.2598 -118.7163 60.8971 62.8846 -172.8749 -56.8735 -171.6335 -47.3929 68.6085 -56.2907 67.9498 -176.0488 -178.8635 61.8715 -57.3205 -58.5853 -177.8503 62.9577 57.4449 -61.8202 178.9878 -61.1895 175.8375 60.101 60.1187 -62.8543 -178.5908 176.7739 53.801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 330.1975999999998 AuxInfo=1/0/N:21,19,16,22,14,20,24,13,15,17,18,23,25,9,10,12,7,11,6,8,5,4,1,2,3/E:(14,15)/CRV:7.3,10.3,11.3,12.3,13.3,17.2,18.2,23.1,24.1,25.1/rA:50O1O1O1NNNN2NNNN2NCCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;;;s5;s13;s4;s13;s1s4s14;s2s5s15;s16;s6s15;s4;s7s19;s7s9s10;s8s11;s3s11s12;s13;s14;s14;s15;s16;s16;s5;s19;s19;s20;s20;s21;s21;s21;s22;s22;s6;s8;s24;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.244005 0.000000 8.483679 8.270316 0.000000 2.334378 3.313909 7.057475 0.000000 3.963201 2.276982 9.460216 2.876731 0.000000 5.020810 4.219593 4.986220 3.002657 4.916910 0.000000 7.700811 5.753421 12.704658 6.874343 4.600563 7.758156 0.000000 6.320238 4.955320 4.087352 4.281358 6.061593 1.384633 8.699197 0.000000 9.779014 8.131070 14.930240 9.177737 6.932724 9.985965 2.402120 10.888706 0.000000 9.650378 7.168848 13.505690 8.545928 6.536083 8.727475 2.317748 9.418571 2.279238 0.000000 6.279272 6.395923 2.329413 4.803520 7.297022 2.851573 10.589883 2.404969 12.828303 11.563349 0.000000 7.101131 8.219334 2.276690 6.230662 8.961083 4.994684 12.581271 4.692485 14.829314 13.704876 2.287943 0.000000 3.441712 3.677177 10.018604 3.106979 1.468875 5.352157 4.358276 6.639440 6.515486 6.450118 7.744690 9.305372 0.000000 2.381418 4.374962 9.223547 2.458088 2.574887 4.715336 5.395166 6.088445 7.455238 7.307900 6.900869 8.314594 1.534319 0.000000 3.665949 2.409413 7.122350 1.475926 2.468442 2.456268 5.959818 3.666709 8.308812 7.406139 4.922260 6.754647 3.034132 2.822091 0.000000 4.772497 4.407300 10.918730 4.345284 2.443592 6.022913 2.964187 7.243807 5.035779 5.078275 8.651943 10.375832 1.528692 2.507035 3.899529 0.000000 1.231937 4.223989 8.160550 1.399452 2.968017 4.145804 6.697800 5.493806 8.864623 8.563547 5.877537 7.077922 2.556839 1.512913 2.513376 3.861491 0.000000 4.200365 1.232779 8.254157 2.371794 1.377755 3.809981 5.299495 4.831829 7.698688 6.909849 6.172318 7.957465 2.586516 3.147905 1.519196 3.456655 3.103449 0.000000 5.879556 4.891883 12.164814 5.525672 3.037999 7.300646 2.445902 8.457109 4.313892 4.761221 9.938330 11.673849 2.520885 3.833325 5.051815 1.527502 5.068851 4.215122 0.000000 4.840750 2.778022 5.930894 2.531692 3.787965 1.454458 6.894631 2.302500 9.219969 7.991277 3.902747 5.968975 4.531517 4.289030 1.528153 5.248277 3.814996 2.529949 6.348038 0.000000 2.824683 3.847390 6.189580 1.460450 3.983117 3.197939 8.232862 4.200764 10.570007 9.869279 4.100988 5.214385 4.421781 3.813580 2.530312 5.747447 2.462938 3.283786 6.829374 2.899358 0.000000 7.211293 6.010651 13.169226 6.798651 4.403162 8.213407 1.463725 9.297646 2.809462 3.638762 10.964836 12.805234 3.885749 5.011670 6.161342 2.533255 6.368083 5.420314 1.524509 7.331712 8.158874 0.000000 8.916280 6.896475 13.638021 8.078011 5.882434 8.722862 1.296747 9.580747 1.377139 1.374968 11.572945 13.618804 5.623456 6.574840 7.103240 4.181432 7.912169 6.508252 3.646298 7.928756 9.445068 2.352192 0.000000 6.747825 5.930675 2.723254 4.928300 7.064093 2.368427 10.008977 1.371949 12.218705 10.785410 1.294040 3.484420 7.627880 6.949264 4.653202 8.377816 6.123772 5.837197 9.616327 3.365298 4.470140 10.537247 10.920785 0.000000 7.312775 7.594838 1.230837 6.025277 8.573810 4.222862 11.962870 3.616318 14.204551 12.916436 1.377484 1.378970 9.039076 8.166656 6.249317 9.997774 7.054192 7.444739 11.275613 5.218918 5.140842 12.328508 12.945449 2.292232 0.000000 3.468192 4.277009 10.734408 3.692037 2.034750 6.255424 4.856671 7.551668 6.851277 7.086235 8.473577 9.871818 1.098355 2.124141 3.908121 2.152703 2.919770 3.307435 2.616206 5.413003 4.832123 4.080453 6.114355 8.459122 9.716335 0.000000 2.470167 5.411246 9.997352 3.360234 3.448519 5.649529 5.761407 7.032379 7.598688 7.738987 7.675545 8.916735 2.153856 1.098392 3.903170 2.870071 2.124483 4.197759 4.067735 5.345532 4.583698 5.163773 6.885030 7.827750 8.893280 2.316694 0.000000 3.085858 4.596211 8.904319 2.719276 3.092476 4.240664 5.211422 5.589738 7.227353 6.881014 6.583161 8.138913 2.197876 1.095820 2.727852 2.629696 2.136577 3.385637 4.132262 4.018274 4.127650 5.069153 6.292243 6.529574 7.889737 3.033852 1.735106 0.000000 3.899026 3.111518 7.612185 2.120528 2.680900 2.681838 5.321875 3.933287 7.588520 6.686840 5.375657 7.269381 2.829639 2.484605 1.093781 3.341209 2.691461 2.119713 4.655803 2.125839 3.391542 5.596098 6.402140 5.041402 6.742700 3.855968 3.520947 2.015079 0.000000 4.851212 5.400469 11.327557 4.807814 3.389920 6.461554 3.331750 7.725956 5.033236 5.332331 9.026780 10.667847 2.163509 2.586151 4.534807 1.097689 4.086587 4.362054 2.140085 5.894494 6.237416 2.753086 4.374080 8.824978 10.362813 2.604558 2.566926 2.572381 3.834396 0.000000 5.224384 4.114343 10.442470 4.345718 2.628596 5.469906 2.618978 6.595996 4.845505 4.427449 8.227480 10.103809 2.162353 2.904271 3.565390 1.096768 4.156616 3.250722 2.174441 4.714106 5.760003 2.773058 3.781095 7.814184 9.597342 3.051011 3.491388 2.659206 2.856447 1.764150 0.000000 4.711854 2.443032 10.209312 3.771616 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2.820829 3.121918 5.251699 5.938865 4.185537 11.213014 10.932256 2.535935 0.000000 7.739466 6.712472 2.420889 5.907552 8.047507 3.386282 11.872840 2.080498 14.266551 12.878764 2.122916 3.899832 8.775176 8.066229 5.643898 9.934583 7.149473 6.761999 10.993930 4.281336 5.292069 12.193206 12.926846 1.107071 2.543925 9.325608 8.927495 7.733193 6.020013 10.520554 9.644011 8.751064 10.651876 11.439871 4.647797 4.071072 5.501708 6.025717 4.263008 12.995449 12.663468 4.004508 2.290822 0.000000 10.825098 9.290347 16.827563 10.554467 7.944233 11.810559 3.300974 12.969357 1.017527 2.547069 14.511194 16.270318 7.628280 8.570410 9.848127 6.140307 10.032396 8.936128 5.315821 10.933684 11.950225 3.840272 2.111606 14.204163 15.924882 8.045859 8.561386 8.379635 9.306764 6.231692 5.841564 7.540685 5.485445 5.919791 10.517211 11.624108 12.065313 12.355503 12.600176 3.565812 4.033025 11.418630 12.958057 15.016112 0.000000 9.581812 8.722602 16.160986 9.602214 7.059531 11.228530 2.701197 12.481921 1.015637 3.280392 13.793111 15.388236 6.519486 7.479192 9.104962 5.024103 8.923115 8.213619 4.149272 10.348937 10.972780 2.613421 2.099603 13.635265 15.175525 6.778654 7.338131 7.460480 8.621294 4.949275 4.987113 6.694093 4.588566 4.566106 10.095430 10.992335 11.106150 11.256504 11.711915 2.346166 2.519234 10.869399 12.605596 14.527033 1.743440 0.000000 10.461760 8.615634 15.604785 9.851997 7.563776 10.526300 3.208035 11.573679 2.581412 1.018877 13.356050 15.298326 7.382166 8.041677 8.940793 5.979668 9.505306 8.267873 5.669073 9.827215 11.290541 4.488409 2.102565 12.887442 14.797440 8.105244 8.178540 7.541256 8.226198 6.186104 5.263707 7.370425 5.718302 6.597149 9.298825 10.658181 11.519661 11.821427 11.748702 4.753051 4.804590 10.015017 11.442997 13.614972 2.511771 3.558787 0.000000 9.274309 6.956591 13.987840 8.402792 6.114805 8.939932 2.492986 9.953072 3.255916 1.018510 11.774116 13.759878 6.152025 6.841012 7.380609 4.924366 8.218775 6.680087 4.739288 8.181280 9.806424 3.953793 2.051858 11.269361 13.211406 6.975552 7.170215 6.298422 6.713469 5.381008 4.082771 5.943023 4.582341 5.786137 7.603080 8.994063 9.991153 10.421903 10.226384 4.393454 4.547579 8.492792 9.800814 11.977326 3.540967 4.115144 1.744258 0.000000 7.413367 8.879296 2.587141 6.749416 9.563542 6.055257 13.956575 5.624681 16.360546 15.513235 3.265554 1.016712 9.895098 9.011050 7.474370 11.341616 7.583333 8.616076 12.434042 6.787731 5.449353 13.827049 15.186275 4.371179 2.077671 9.987088 9.547559 9.150894 8.083434 11.665421 11.461677 10.318769 12.332631 12.503590 7.692327 6.251932 5.669083 5.371329 4.663410 14.604822 14.071503 6.683824 6.430884 4.597162 17.256200 16.349809 16.309377 14.771791 0.000000 5.653180 7.521439 3.232007 5.062058 7.956817 4.773423 12.293978 4.706962 14.680673 13.915415 2.418692 1.017727 8.186698 7.262079 5.915831 9.626381 5.825688 7.101754 10.751911 5.452558 3.798890 12.130979 13.534019 3.726438 2.077171 8.279979 7.776962 7.439213 6.504075 9.913836 9.776145 8.758479 10.711735 10.818851 6.461117 5.018484 4.191222 3.661559 3.057899 12.928470 12.337990 5.359989 5.656585 4.362618 15.593453 14.643460 14.709822 13.212754 1.773636 0.000000 0.4987994 0.0648094 0.0606068 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= 273 274 274 274 274 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 15152 LenP2D= 45901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.47D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 267 268 269 271 272 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1226.60669204644 -1226.18001600834 0.426676038102 -1227.00052983982 -0.820513831474 -1227.05920754475 -0.058677704931 -1227.19238356478 -0.133176020036 -1227.23292233157 -0.040538766789 -1227.23865336977 -0.005731038203 -1227.23909976420 -0.000446394428 -1227.23918306794 -0.000083303742 -1227.23918900140 -0.000005933452 -1227.23948100817 -0.000292006773 -1227.23948387671 -0.000002868535 -1227.23948206242 0.000001814282 -1227.23948503083 -0.000002968411 -1227.23948509164 -0.000000060806 -1227.23948509527 -0.000000003634 -1227.23948509532 -0.000000000045 -1227.23948509542 -0.000000000104 -1227.23948509545 -0.000000000024 -1227.23948510 19 1.223160225697e+03 -7.288878466952e+03 2.628069195521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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. 4.27410534e+00 1.49802550e+00 1.27334486e+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 46 47 48 49 50 8 8 8 7 7 7 7 7 7 7 7 7 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 1 1 1 1 1 1 -0.025664125 -0.045989897 0.004687974 -0.009161436 0.020702917 -0.050397879 -0.036330657 0.048019387 -0.018251348 -0.005323154 -0.013157528 0.016007461 -0.012104148 -0.000790031 0.001587424 0.013228683 -0.008851003 0.006066810 -0.013758158 -0.006508568 -0.003883221 -0.028412139 -0.012625489 0.010443451 0.024166189 -0.010130017 0.007933660 -0.004320719 0.027892204 -0.000066218 0.045826496 -0.019737929 0.007477147 0.000231141 -0.015912068 0.005447895 0.005047706 -0.001761160 0.004958699 -0.004162167 0.005184549 0.002575637 0.000529054 -0.007709283 0.002285326 0.006765943 -0.004470162 0.000253136 0.014941955 0.040045089 -0.006422548 0.018621751 -0.004426811 0.025820669 0.001662288 0.004291161 0.002043989 0.010615525 -0.011915860 -0.013869722 -0.005325888 0.000753812 -0.002616594 -0.004734177 0.005578553 -0.006116365 -0.004985914 0.007782188 -0.001262398 -0.005612269 0.035087360 -0.009777469 -0.010308833 -0.034131355 0.010661990 0.003400597 -0.007135036 0.000798377 0.000398384 -0.003822194 -0.001799711 0.002645045 0.009597607 0.001908731 0.003035179 0.000139760 0.010377284 0.000471053 -0.002606656 0.007702031 0.000735433 0.005747049 -0.001072112 0.002362179 0.000540569 -0.006948799 -0.000347377 0.003611712 -0.006669228 0.001118197 -0.008762870 0.000607727 0.010059963 0.005565844 -0.006886278 -0.002266442 -0.001124074 -0.000037385 -0.002859668 0.001312407 -0.008167717 0.005295439 -0.005127060 0.003473424 -0.007661326 0.006338464 0.001072625 0.010723703 -0.005630214 -0.005215471 0.003551055 -0.007014008 0.010859033 0.004837884 -0.003633937 0.014875414 -0.003081849 0.011267917 -0.006077998 -0.005076097 0.002647359 -0.000873030 0.002205779 0.000127862 0.000614114 -0.002549740 -0.001429511 -0.000999919 0.000528493 0.001371049 0.000028368 -0.002093651 -0.005347485 -0.001330451 -0.003163437 0.005692869 -0.002102841 0.006298255 0.000452518 0.000276306 0.050397879 0.012895730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1227.27235755611 -1227.27236692856 -0.000009372447 -1227.27236677291 0.000000155652 -1227.27236697408 -0.000000201168 -1227.27236698244 -0.000000008366 -1227.27236698382 -0.000000001373 -1227.27236698388 -0.000000000060 -1227.27236698395 -0.000000000070 -1227.27236698 8 1.221594137748e+03 -7.216104161928e+03 2.592736137920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13252 0.85920 0.97122 0.86049 1.25381 1.02985 1.09345 0.42753 0.25742 0.39183 1.13252 0.85920 0.97137 0.86293 1.25257 1.07132 1.05238 0.44628 0.37319 0.25543 1.13252 0.85923 0.97161 0.84953 1.13575 1.18436 1.06129 0.32969 0.38389 0.39315 1.15922 0.83102 0.82186 0.70241 1.00327 0.96907 1.09551 0.13187 0.10242 0.30306 1.15918 0.83111 0.82356 0.72841 1.00776 1.09947 0.99742 0.20671 0.31613 0.20072 1.15928 0.83109 0.83081 0.75891 0.90646 1.18133 0.95508 0.12696 0.36849 0.14949 1.15966 0.83051 0.87056 0.71874 1.05539 0.92498 0.96874 0.25317 0.02097 0.31348 1.15915 0.83125 0.82794 0.68260 0.92473 0.98059 1.18626 0.10029 0.18651 0.43285 1.15908 0.83143 0.81895 0.71973 0.94972 0.98512 1.21574 0.17949 0.22789 0.57177 1.15912 0.83132 0.82341 0.73759 1.02849 0.94883 1.16136 0.26782 0.19921 0.47692 1.15970 0.83045 0.87993 0.72855 0.99298 1.01869 0.93429 0.15409 0.14230 0.33040 1.15912 0.83131 0.82837 0.71600 1.00684 0.97085 1.16500 0.21702 0.20131 0.51021 1.17440 0.81409 0.73146 0.57810 0.88215 0.89246 0.79794 0.02840 0.11081 0.03662 1.17424 0.81408 0.72513 0.66247 0.86338 0.93819 0.89000 0.10452 0.20922 0.16552 1.17432 0.81399 0.72971 0.60933 0.88797 0.80602 0.91290 0.06747 0.00432 0.10635 1.17429 0.81418 0.72467 0.62031 0.84377 0.93645 0.88348 0.03550 0.19260 0.12291 1.17453 0.81399 0.78482 0.24940 0.86789 0.83827 0.77689 0.11424 0.05881 0.14220 1.17457 0.81405 0.78909 0.23819 0.84202 0.76984 0.86080 0.13903 0.13753 0.09026 1.17431 0.81415 0.72478 0.62641 0.85585 0.91228 0.88638 0.06522 0.18012 0.16359 1.17432 0.81415 0.73142 0.66733 0.86188 0.92090 0.85407 0.10725 0.23426 0.09103 1.17421 0.81429 0.72756 0.75383 0.81046 0.96094 0.92856 0.12388 0.20665 0.19245 1.17434 0.81424 0.72945 0.65940 0.89736 0.81099 0.91944 0.17059 0.06728 0.21555 1.17447 0.81458 0.78501 0.18647 0.85994 0.85000 0.80836 0.14572 -0.02040 0.18052 1.17448 0.81436 0.78673 0.38489 0.87306 0.92807 0.74997 0.07090 0.11506 0.19111 1.17458 0.81438 0.80150 0.17719 0.86062 0.84828 0.76002 0.14844 0.05637 0.16845 0.51409 0.25682 0.50824 0.23749 0.51222 0.26866 0.51477 0.26411 0.51216 0.31067 0.50758 0.24453 0.49173 0.18689 0.51408 0.28994 0.51335 0.29293 0.51015 0.24757 0.51235 0.22112 0.51140 0.26971 0.50405 0.22956 0.50109 0.16725 0.51261 0.28302 0.51249 0.29297 0.50047 0.22314 0.49476 0.21022 0.50498 0.23867 0.49282 0.19523 0.49453 0.16882 0.49560 0.20974 0.49021 0.19068 0.49058 0.18136 0.48777 0.17803 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 46 47 48 49 50 O O O N N N N N N N N N 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 H H H H H H -0.277315 -0.277185 -0.301016 -0.119709 -0.370483 -0.267902 -0.116206 -0.312162 -0.658910 -0.634084 -0.171371 -0.606031 -0.046407 -0.546741 -0.112386 -0.348161 0.178952 0.144612 -0.403097 -0.456600 -0.692835 -0.458638 0.215343 -0.088621 0.190166 0.229092 0.254267 0.219127 0.221120 0.177178 0.247886 0.321384 0.195979 0.193721 0.242276 0.266530 0.218890 0.266390 0.331657 0.204376 0.194537 0.276389 0.295015 0.256357 0.311950 0.336646 0.294657 0.319103 0.328061 0.334197 0.00000 3.96763036e+00 1.24665550e+00 9.32568024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.0847 3.1687 2.3704 10.8333 -125.3613 -137.1852 -161.0847 10.5013 4.3318 13.8611 15.8491 4.0252 -19.8743 10.5013 4.3318 13.8611 877.0035 107.6470 11.0671 -7.2044 -78.8404 81.6153 -3.3696 -0.8982 -8.8183 25.7470 -16607.0256 -1942.8363 -878.8461 1817.5452 -196.5306 -88.8517 242.6930 -247.5646 165.2752 -2680.1272 -3404.2505 -503.2381 214.6795 63.7125 -81.2242 0 -1227.272367 7.363E-9 1.095E-5 11.7834095,2.99265,-14.7760595,7.8074821,3.2205895,10.3054007 C01 [X(C13H25N9O3)] 3.9676304 1.2466555 0.932568 @ 0.000003261 0.000002780 0.000001840 0.000000442 0.000002183 -0.000010475 0.000012750 -0.000005640 0.000001960 -0.000000715 -0.000008721 -0.000022586 0.000005720 -0.000012185 0.000016278 -0.000008635 -0.000017391 0.000012389 0.000022929 0.000009464 0.000012607 0.000008629 0.000021399 -0.000000188 0.000029019 -0.000009019 -0.000003152 0.000004262 0.000034607 0.000012226 0.000037002 0.000014578 0.000003356 -0.000000681 0.000000582 0.000007577 -0.000029587 0.000003937 0.000009592 0.000012769 0.000006244 -0.000027832 -0.000013789 0.000005830 0.000024717 0.000007100 0.000006908 0.000007582 -0.000001980 -0.000002223 0.000013363 0.000012945 -0.000009380 -0.000001248 0.000002518 0.000005395 -0.000004941 0.000009167 -0.000001350 -0.000013780 0.000007987 0.000000869 0.000016449 -0.000004201 -0.000009326 -0.000004426 -0.000042205 -0.000009203 -0.000015514 -0.000023056 -0.000026275 -0.000007627 -0.000045044 -0.000005120 -0.000001085 0.000006796 -0.000004374 -0.000000856 -0.000001710 0.000003134 0.000007888 0.000000221 0.000002629 0.000003277 -0.000001823 0.000001462 -0.000000352 0.000000036 0.000001835 -0.000001606 0.000001601 -0.000001739 -0.000002585 -0.000002747 0.000001231 -0.000006393 -0.000004426 -0.000006169 -0.000003734 0.000001306 -0.000002522 0.000000362 -0.000000587 -0.000001031 -0.000000588 -0.000002490 -0.000003035 0.000001749 -0.000005031 0.000002934 0.000002286 0.000001443 -0.000002325 0.000002025 -0.000001398 0.000003648 -0.000006884 0.000000138 0.000001134 -0.000001691 -0.000003473 0.000006280 -0.000000556 0.000006096 0.000007640 0.000001916 -0.000001707 0.000000246 -0.000001436 0.000003691 0.000002253 0.000002008 -0.000004509 0.000002968 -0.000002993 -0.000002533 0.000001920 0.000001153 0.000000611 -0.000009864 -0.000012957 -0.000000376 -0.000010912 -0.000010668 0.000001197 0.000000564 0.000002279 0.000003070 0.000003148 0.000001274 330.1975999999998 AuxInfo=1/0/N:21,19,16,22,14,20,24,13,15,17,18,23,25,9,10,12,7,11,6,8,5,4,1,2,3/E:(14,15)/CRV:7.3,10.3,11.3,12.3,13.3,17.2,18.2,23.1,24.1,25.1/rA:50O1O1O1NNNN2NNNN2NCCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;;;s5;s13;s4;s13;s1s4s14;s2s5s15;s16;s6s15;s4;s7s19;s7s9s10;s8s11;s3s11s12;s13;s14;s14;s15;s16;s16;s5;s19;s19;s20;s20;s21;s21;s21;s22;s22;s6;s8;s24;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000130972 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C13H25N9O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.1975999999998 0 1 AuxInfo=1/0/N:21,19,16,22,14,20,24,13,15,17,18,23,25,9,10,12,7,11,6,8,5,4,1,2,3/E:(14,15)/CRV:7.3,10.3,11.3,12.3,13.3,17.2,18.2,23.1,24.1,25.1/rA:50O1O1O1NNNN2NNNN2NCCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;;;s5;s13;s4;s13;s1s4s14;s2s5s15;s16;s6s15;s4;s7s19;s7s9s10;s8s11;s3s11s12;s13;s14;s14;s15;s16;s16;s5;s19;s19;s20;s20;s21;s21;s21;s22;s22;s6;s8;s24;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17429.inp" -scrdir="/scratch/" chk=000130972-Freq.chk nprocshared=8 mem=21GB #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 000130972 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 16 16 16 14 14 14 14 14 14 14 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 2 2 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 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 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| 0.000551 0.000093 0.087701 0.024389 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.946494e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2174.5014964163 300 700 300 95 95 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 50 50 50 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 0 0 0 0 0 330.1975999999998 AuxInfo=1/0/N:21,19,16,22,14,20,24,13,15,17,18,23,25,9,10,12,7,11,6,8,5,4,1,2,3/E:(14,15)/CRV:7.3,10.3,11.3,12.3,13.3,17.2,18.2,23.1,24.1,25.1/rA:50O1O1O1NNNN2NNNN2NCCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;;;s5;s13;s4;s13;s1s4s14;s2s5s15;s16;s6s15;s4;s7s19;s7s9s10;s8s11;s3s11s12;s13;s14;s14;s15;s16;s16;s5;s19;s19;s20;s20;s21;s21;s21;s22;s22;s6;s8;s24;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.466399 0.000000 8.215490 8.241950 0.000000 2.339218 3.521246 6.856871 0.000000 4.129064 2.304966 9.393646 3.029732 0.000000 5.057585 4.213376 5.093466 3.003245 4.971246 0.000000 7.669267 6.238515 13.588599 7.256269 4.727081 8.611007 0.000000 6.303719 5.072726 4.130861 4.281140 6.208486 1.407604 9.826754 0.000000 9.832715 8.563348 16.013684 9.638673 7.079692 11.012448 2.431495 12.213176 0.000000 9.686226 7.655421 14.835386 9.012764 6.617029 9.774388 2.349386 10.839356 2.346624 0.000000 5.964920 6.228151 2.424008 4.486900 7.109643 2.876285 11.250356 2.379622 13.672310 12.581761 0.000000 6.600111 7.953061 2.336209 5.796750 8.620888 5.051076 12.972724 4.692758 15.380287 14.505493 2.314311 0.000000 3.425682 3.754473 9.987997 3.185235 1.493309 5.539912 4.414005 6.897502 6.675114 6.513285 7.614352 8.963397 0.000000 2.443922 4.383178 9.190396 2.483497 2.556596 4.798663 5.356748 6.203746 7.600512 7.271255 6.775382 8.073541 1.549208 0.000000 3.678264 2.469740 7.068077 1.486393 2.521334 2.470280 6.570022 3.764947 8.999778 8.089933 4.731876 6.480838 3.162118 2.813984 0.000000 4.722049 4.659489 11.319391 4.601384 2.497145 6.605827 2.971648 7.956954 5.169558 5.148577 8.926187 10.391432 1.550702 2.544897 4.334234 0.000000 1.271826 4.373790 7.978396 1.390063 3.084100 4.166537 6.790060 5.502716 9.066995 8.706004 5.610818 6.676812 2.568494 1.534345 2.492876 3.926276 0.000000 4.336772 1.272623 8.208057 2.519682 1.380680 3.828298 5.722243 4.960401 8.122487 7.334487 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2.778499 2.892614 4.375837 5.171457 5.770232 7.447422 6.821745 6.654207 8.177207 2.192969 1.106067 2.677324 2.764601 2.217550 3.196161 4.260615 4.045540 4.227758 5.212934 6.342152 6.711064 8.011212 3.080087 1.776847 0.000000 3.906795 3.142488 7.596816 2.112752 2.785612 2.648760 6.056181 4.001794 8.461641 7.440248 5.232373 7.073406 3.109310 2.524505 1.109917 3.986498 2.670656 2.159040 5.205639 2.145768 3.392451 6.295186 7.202019 5.060529 6.655075 4.006089 3.532806 1.970548 0.000000 4.677381 5.661254 11.805226 5.039741 3.436725 7.165475 3.329704 8.552893 5.221738 5.475265 9.388783 10.734187 2.161500 2.671741 5.006960 1.109789 4.102485 4.616857 2.167658 6.494998 6.397947 2.769292 4.493500 9.500007 10.702540 2.515553 2.399834 2.948802 4.571378 0.000000 5.241285 4.588653 11.215057 4.772083 2.761802 6.294305 2.577398 7.603713 4.920828 4.448684 8.830840 10.480091 2.193697 2.842688 4.218900 1.105919 4.282441 3.700212 2.163536 5.527854 6.217031 2.757066 3.805272 8.707679 10.223190 3.096370 3.181260 2.612905 3.656797 1.783055 0.000000 4.979025 2.414274 10.114383 3.966069 1.026234 5.804522 4.485590 6.961934 6.725908 6.381373 7.903450 9.396802 2.132236 3.468763 3.411858 2.726781 4.029676 2.003638 2.740847 4.525841 4.993685 4.156920 5.720042 7.861659 9.168300 2.464882 4.263464 3.826310 3.720234 3.751654 3.057962 0.000000 6.266257 4.343956 12.133483 5.726180 2.777779 7.532570 2.674160 8.743544 4.671577 4.742853 9.857612 11.395211 2.892182 4.344313 5.175209 2.194581 5.417482 3.945677 1.108124 6.372530 6.925785 2.150779 3.838699 9.762083 11.173190 3.179088 4.767852 4.584853 5.109416 3.096646 2.521837 2.156709 0.000000 5.782155 5.452890 12.665824 5.933767 3.433623 8.263762 3.420637 9.570265 5.007431 5.735682 10.345519 11.611317 2.849628 4.219987 5.822633 2.188960 5.257983 4.802366 1.109780 7.216054 7.069203 2.179420 4.540538 10.462557 11.597381 2.589676 4.272158 4.775433 5.790106 2.525709 3.089281 3.045891 1.793139 0.000000 5.766017 2.486586 6.571296 3.455538 3.929103 2.180833 7.424375 2.820285 9.802115 8.470029 4.591255 6.718666 4.970418 4.842230 2.151728 5.861422 4.626049 2.616489 6.690765 1.111821 3.968899 7.807804 8.467370 3.969937 5.934852 5.738598 5.918289 4.439569 2.495676 6.690641 5.469932 4.490932 6.199983 7.291124 0.000000 5.056772 2.787018 5.471351 2.787955 4.154099 2.105642 8.420151 2.658263 10.838926 9.782796 3.468898 5.309847 5.129295 4.908638 2.188783 6.368623 4.163658 2.841907 7.201891 1.101428 2.649405 8.523381 9.580761 3.255410 4.703013 5.612357 5.942475 4.841431 3.074957 7.121178 6.264579 4.757679 6.779046 7.563763 1.774633 0.000000 3.513809 3.786738 5.968332 2.139983 4.135508 3.689304 8.810276 4.470572 11.178882 10.611702 3.971621 4.830233 4.690523 4.417900 2.891645 6.210340 3.160100 3.393370 7.022141 3.070527 1.107177 8.506488 10.091229 4.547204 4.896535 4.696697 5.218400 4.872605 3.906595 6.756325 6.514647 4.761933 6.823298 7.033682 4.001897 2.471279 0.000000 2.281535 5.101876 6.197018 2.081267 4.752704 4.078645 9.089750 5.000789 11.407378 10.980885 4.115021 4.558937 4.752861 4.007319 3.455740 6.252352 2.481738 4.328870 7.293598 3.970689 1.101443 8.711929 10.380714 4.975879 4.962506 4.676742 4.510960 4.544143 4.138344 6.514442 6.625994 5.553881 7.364289 7.242955 5.039019 3.746594 1.794099 0.000000 3.613976 4.616457 4.791649 2.137395 4.951389 2.510068 9.300239 3.231010 11.707766 10.921068 2.510459 3.695247 5.310573 4.544620 2.875701 6.730622 3.242737 4.067257 7.823029 2.691458 1.103836 9.192222 10.539272 3.199627 3.632739 5.564500 5.295362 4.691407 3.579652 7.161404 6.830563 5.782662 7.721393 7.998102 3.792422 2.439335 1.811100 1.806181 0.000000 7.983577 6.817596 14.498291 7.899378 5.145088 9.769876 2.164063 11.024679 2.760871 3.995202 12.169388 13.668894 4.776045 6.031889 7.458789 3.510076 7.314459 6.372833 2.178301 8.724055 9.162708 1.116896 2.681127 12.087784 13.502429 4.887683 6.065818 6.232062 7.205316 3.763884 3.790522 4.622708 2.489387 2.462128 8.534656 9.212389 9.150047 9.462797 9.985105 0.000000 7.110629 7.069193 14.097171 7.357233 5.060387 9.318006 2.150375 10.652070 3.033117 4.187361 11.699604 13.133997 4.226956 5.139711 7.093173 2.780593 6.544312 6.328214 2.170595 8.483331 8.698784 1.116582 2.851658 11.696865 13.039944 4.396575 4.916742 5.303178 6.672857 2.529059 3.097277 4.881873 3.069805 2.506751 8.442424 9.086825 8.891887 8.878159 9.493159 1.793823 0.000000 5.102305 4.660275 5.757137 3.265494 5.093940 1.027191 8.269021 2.031906 10.623597 9.327003 3.574407 5.684041 5.472238 4.579856 2.692116 6.373664 4.177022 4.108866 7.629710 2.135837 3.745481 8.657857 9.309751 3.128871 4.984886 6.262484 5.408840 3.963343 2.430576 6.845763 5.953534 5.982225 7.495798 8.213892 2.621182 3.005624 4.423421 4.531749 3.175570 9.588849 9.002955 0.000000 7.154235 5.221834 4.635761 5.031762 6.571610 2.114476 9.916514 1.028713 12.259858 10.731851 3.267886 5.548100 7.372555 6.793610 4.263840 8.313508 6.256643 5.282823 9.338682 2.846023 4.992932 10.402477 10.888926 2.061813 4.382864 8.113888 7.738308 6.265164 4.412771 8.975617 7.855525 7.246717 8.948969 9.938494 2.820830 3.121917 5.251699 5.938865 4.185536 11.213015 10.932256 2.535935 0.000000 7.739466 6.712473 2.420889 5.907552 8.047507 3.386282 11.872840 2.080498 14.266551 12.878764 2.122915 3.899832 8.775176 8.066229 5.643898 9.934583 7.149472 6.761999 10.993930 4.281336 5.292069 12.193206 12.926846 1.107071 2.543925 9.325608 8.927494 7.733193 6.020013 10.520554 9.644011 8.751064 10.651875 11.439870 4.647797 4.071072 5.501708 6.025716 4.263008 12.995449 12.663468 4.004508 2.290822 0.000000 10.825097 9.290346 16.827563 10.554466 7.944233 11.810559 3.300974 12.969357 1.017526 2.547068 14.511194 16.270317 7.628280 8.570409 9.848127 6.140306 10.032395 8.936127 5.315821 10.933684 11.950225 3.840272 2.111606 14.204162 15.924881 8.045859 8.561386 8.379635 9.306764 6.231692 5.841564 7.540685 5.485446 5.919791 10.517211 11.624108 12.065312 12.355503 12.600176 3.565812 4.033025 11.418630 12.958057 15.016112 0.000000 9.581812 8.722602 16.160986 9.602214 7.059532 11.228530 2.701198 12.481921 1.015637 3.280392 13.793111 15.388236 6.519486 7.479192 9.104963 5.024103 8.923115 8.213619 4.149273 10.348937 10.972780 2.613422 2.099603 13.635265 15.175525 6.778654 7.338131 7.460481 8.621294 4.949275 4.987113 6.694093 4.588567 4.566107 10.095430 10.992336 11.106150 11.256504 11.711916 2.346167 2.519235 10.869399 12.605596 14.527033 1.743439 0.000000 10.461760 8.615634 15.604785 9.851997 7.563777 10.526300 3.208035 11.573679 2.581412 1.018876 13.356050 15.298326 7.382166 8.041677 8.940794 5.979668 9.505305 8.267873 5.669073 9.827215 11.290541 4.488409 2.102565 12.887442 14.797440 8.105244 8.178540 7.541256 8.226198 6.186104 5.263706 7.370426 5.718303 6.597149 9.298825 10.658181 11.519661 11.821427 11.748702 4.753051 4.804590 10.015017 11.442997 13.614972 2.511771 3.558787 0.000000 9.274308 6.956590 13.987840 8.402791 6.114804 8.939931 2.492985 9.953071 3.255915 1.018511 11.774115 13.759877 6.152024 6.841011 7.380609 4.924365 8.218774 6.680086 4.739288 8.181279 9.806424 3.953793 2.051857 11.269360 13.211405 6.975551 7.170215 6.298422 6.713468 5.381007 4.082769 5.943022 4.582341 5.786136 7.603079 8.994062 9.991152 10.421902 10.226384 4.393454 4.547579 8.492792 9.800814 11.977326 3.540967 4.115144 1.744258 0.000000 7.413368 8.879296 2.587141 6.749417 9.563542 6.055257 13.956576 5.624682 16.360546 15.513236 3.265554 1.016713 9.895099 9.011050 7.474370 11.341617 7.583333 8.616077 12.434042 6.787731 5.449354 13.827050 15.186275 4.371179 2.077671 9.987089 9.547559 9.150895 8.083434 11.665421 11.461678 10.318769 12.332631 12.503591 7.692327 6.251932 5.669084 5.371329 4.663410 14.604823 14.071503 6.683824 6.430884 4.597162 17.256200 16.349810 16.309377 14.771791 0.000000 5.653180 7.521439 3.232007 5.062058 7.956816 4.773423 12.293978 4.706962 14.680672 13.915415 2.418692 1.017726 8.186698 7.262079 5.915831 9.626381 5.825688 7.101754 10.751911 5.452558 3.798890 12.130978 13.534018 3.726438 2.077171 8.279979 7.776961 7.439213 6.504074 9.913836 9.776145 8.758478 10.711734 10.818851 6.461116 5.018483 4.191222 3.661559 3.057898 12.928469 12.337990 5.359989 5.656585 4.362618 15.593452 14.643460 14.709822 13.212753 1.773636 0.000000 C13H25N9O3 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 0 0 0 0 0 330.1975999999998 AuxInfo=1/0/N:21,19,16,22,14,20,24,13,15,17,18,23,25,9,10,12,7,11,6,8,5,4,1,2,3/E:(14,15)/CRV:7.3,10.3,11.3,12.3,13.3,17.2,18.2,23.1,24.1,25.1/rA:50O1O1O1NNNN2NNNN2NCCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;;;s5;s13;s4;s13;s1s4s14;s2s5s15;s16;s6s15;s4;s7s19;s7s9s10;s8s11;s3s11s12;s13;s14;s14;s15;s16;s16;s5;s19;s19;s20;s20;s21;s21;s21;s22;s22;s6;s8;s24;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4987994 0.0648094 0.0606068 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= 20100 NPrTT= 102075 LenC2= 15152 LenP2D= 45901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.47D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 268 270 272 272 272 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1226.66106089923 -1226.23187012351 0.429190775715 -1227.03464348458 -0.802773361068 -1227.10686161670 -0.072218132118 -1227.24257159873 -0.135709982031 -1227.26829029784 -0.025718699109 -1227.27219967724 -0.003909379398 -1227.27239652662 -0.000196849377 -1227.27246524874 -0.000068722129 -1227.27247172055 -0.000006471809 -1227.27219362936 0.000278091192 -1227.27219368802 -0.000000058660 -1227.27219380067 -0.000000112653 -1227.27219451519 -0.000000714520 -1227.27219457437 -0.000000059174 -1227.27219457921 -0.000000004844 -1227.27219457954 -0.000000000330 -1227.27219457963 -0.000000000087 -1227.27219457963 0.000000000001 -1227.27219458 19 1.221594880972e+03 -7.216105286108e+03 2.592736714140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212475. IVT= 293350 IEndB= 293350 NGot= 2818572288 MDV= 1798995114 LenX= 1798995114 LenY= 1798904673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 2818571484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032933934. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 3.76D+02 8.40D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 1.68D+02 2.43D+00. 150 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 4.34D-01 7.21D-02. 150 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 2.82D-04 1.56D-03. 96 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 3.63D-08 1.48D-05. 7 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 2.60D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 6.89D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 705 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.925 -9.289 225.770 -13.354 -5.333 147.116 412.101 -13.060 446.577 -37.217 -30.820 258.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4258.800S 2017-07-16T22:45:05.000+02:00 -18.73620 -18.72238 -18.71778 -14.06809 -14.03573 -14.03121 -14.02918 -14.01888 -14.00786 -14.00660 -13.98115 -13.96073 -10.00811 -10.00675 -10.00040 -9.99110 -9.97771 -9.96540 -9.95859 -9.94083 -9.92499 -9.91454 -9.90053 -9.89912 -9.89727 -0.95146 -0.94368 -0.93580 -0.93238 -0.89473 -0.85789 -0.84388 -0.83266 -0.81184 -0.80007 -0.79256 -0.76601 -0.73223 -0.69790 -0.69617 -0.65315 -0.61721 -0.60038 -0.58778 -0.57910 -0.55510 -0.53759 -0.53129 -0.52402 -0.51914 -0.50053 -0.49657 -0.48453 -0.48194 -0.46787 -0.45780 -0.45638 -0.43948 -0.43379 -0.42111 -0.41796 -0.41408 -0.40965 -0.40074 -0.39193 -0.38235 -0.37472 -0.37062 -0.36526 -0.35957 -0.35598 -0.34850 -0.34574 -0.34370 -0.34070 -0.33180 -0.32419 -0.31821 -0.31539 -0.30840 -0.30418 -0.29800 -0.28962 -0.23299 -0.22817 -0.22327 -0.21766 -0.21619 -0.21270 -0.20500 -0.19816 -0.19269 -0.18886 -0.18542 -0.18505 -0.05183 -0.03683 -0.01757 0.00860 0.03766 0.03867 0.04229 0.04597 0.05696 0.06639 0.06978 0.07282 0.08651 0.09479 0.09930 0.09972 0.10604 0.11053 0.11623 0.11893 0.12265 0.12494 0.13162 0.13566 0.14227 0.14434 0.14929 0.15730 0.16209 0.16577 0.16905 0.17077 0.17379 0.17725 0.18201 0.19177 0.19598 0.20021 0.20508 0.21047 0.21247 0.21597 0.21665 0.22408 0.22840 0.23466 0.24292 0.24869 0.25441 0.26062 0.26597 0.27882 0.28098 0.29135 0.29546 0.29979 0.30804 0.30935 0.31748 0.32448 0.32769 0.33898 0.34528 0.34886 0.35069 0.35537 0.36531 0.37398 0.37600 0.37843 0.38519 0.38729 0.39696 0.39948 0.41322 0.41965 0.42367 0.43256 0.43764 0.43980 0.44406 0.44812 0.45798 0.46242 0.46338 0.46452 0.47133 0.48031 0.48836 0.49215 0.49717 0.50074 0.50389 0.51306 0.52979 0.53525 0.53978 0.54321 0.55417 0.56073 0.57156 0.58288 0.59288 0.61617 0.63548 0.65164 0.65855 0.67051 0.67473 0.69155 0.70951 0.71836 0.72625 0.74599 0.75405 0.75984 0.76873 0.77679 0.77845 0.79382 0.79683 0.80694 0.80953 0.81893 0.82652 0.83185 0.83796 0.85062 0.86160 0.88967 0.89380 0.90386 0.90701 0.91384 0.92074 0.92663 0.93476 0.94056 0.95261 0.96883 0.97382 0.98378 0.99489 1.00811 1.02241 1.03007 1.04076 1.05472 1.06737 1.07024 1.08373 1.08707 1.09791 1.09886 1.10633 1.13453 1.15052 1.15995 1.18309 1.18846 1.21754 1.25758 1.26455 1.30604 1.31426 1.31778 1.33468 1.37024 1.38863 1.41508 1.42294 1.43494 1.45721 1.47277 1.49972 1.53990 1.58358 1.67038 1.69174 1.72152 22.37522 22.38758 22.42708 22.44660 22.47395 22.53100 22.55737 22.58337 22.61968 22.63527 22.64047 22.67555 22.67914 31.41576 31.41785 31.46011 31.47011 31.48363 31.49257 31.52080 31.54271 31.56046 41.55311 41.55668 41.57303 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 46 47 48 49 50 O O O N N N N N N N N N 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 H H H H H H -0.277268 -0.277190 -0.301022 -0.119623 -0.370442 -0.267921 -0.116283 -0.312179 -0.658880 -0.634163 -0.171400 -0.606089 -0.046583 -0.546608 -0.112110 -0.348275 0.178700 0.144652 -0.402808 -0.456403 -0.692743 -0.458703 0.215495 -0.088612 0.190251 0.229101 0.254241 0.219087 0.221042 0.177191 0.247883 0.321343 0.195900 0.193663 0.242193 0.266519 0.218830 0.266372 0.331636 0.204373 0.194554 0.276381 0.294995 0.256338 0.311942 0.336609 0.294650 0.319104 0.328062 0.334197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N N N N N N N N C C C C C C C C C C C C C -0.277268 -0.277190 -0.301022 -0.119623 -0.049099 0.008461 -0.116283 -0.017184 -0.010328 -0.020409 -0.171400 0.056170 0.182517 -0.073280 0.108932 0.076800 0.178700 0.144652 -0.013245 0.052309 0.124096 -0.059775 0.215495 0.167726 0.190251 0.00000 4.02114491e+00 -9.74648936e-01 -1.02342826e+00 2.96924925e+02 -9.28928638e+00 2.25770037e+02 -1.33538670e+01 -5.33295524e+00 1.47115827e+02 -15.6815 -6.7464 -5.2367 -0.0007 0.0007 0.0013 6.6774 9.8391 13.8590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.4014 9.3131 12.9019 27.6282 31.3520 37.0089 43.2440 69.8645 81.7452 91.7092 104.4886 112.4496 139.3439 149.0557 157.1573 167.1782 172.5378 187.8036 225.1039 235.2641 251.2428 266.4049 279.0012 307.4068 317.1993 322.4298 341.6746 365.5124 370.0649 391.5099 395.4556 410.2703 419.1460 435.7009 447.7782 461.7540 490.2633 501.2537 508.5429 530.0276 536.3718 549.1740 566.8609 577.9309 583.4883 596.3664 602.2573 628.4505 655.5567 674.6265 697.7613 709.0594 728.1538 731.9508 757.7226 768.0037 828.0420 859.4777 891.3166 903.2469 930.9654 933.9625 956.3074 974.3197 997.2646 1004.7901 1019.0337 1029.7151 1031.8251 1041.1351 1052.2908 1071.6964 1082.8536 1098.1750 1111.3694 1123.0919 1129.4510 1137.3470 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