Gaussian 09 GINC-KIMIK2077 CBGUSER 000192371 EM64L-G09RevD.01 19-Oct-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 262.19809999999984 0 1 AuxInfo=1/0/N:11,14,19,15,16,17,21,10,7,6,8,12,9,20,13,5,18,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OONCC3CCC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s5;s7s8;s4;s6;s9s12;s3;s8;s9;s12;s1s13;s15s16;s2s18;s17s20;s6;s6;s7;s7;s10;s10;s11;s11;s11;s14;s14;s14;s15;s16;s17;s19;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14669.inp" -scrdir="/scratch/" chk=000192371.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 000192371 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 16 16 14 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 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 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 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 19 20 21 18 39 20 40 4 7 14 5 6 11 8 9 12 22 23 10 24 25 10 15 13 16 26 27 28 29 30 13 17 18 31 32 33 19 34 19 35 21 36 20 37 21 38 1.3706 1.002 1.3845 0.9862 1.5092 1.4934 1.4942 1.5298 1.5533 1.544 1.4022 1.4148 1.5004 1.1083 1.1113 1.5386 1.1103 1.1135 1.5046 1.406 1.4764 1.4022 1.1105 1.1089 1.0961 1.0956 1.0958 1.422 1.3955 1.4034 1.1007 1.1016 1.1012 1.3931 1.0874 1.3973 1.0927 1.4024 1.0888 1.4219 1.089 1.3875 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 20 4 4 7 3 3 3 5 5 6 4 4 8 4 4 4 12 12 22 3 3 3 10 10 24 5 5 10 5 5 13 7 7 7 8 8 26 4 4 4 28 28 29 6 6 13 9 9 12 3 3 3 31 31 32 8 8 19 9 9 19 12 12 21 1 1 13 15 15 16 2 2 18 17 17 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 40 7 14 14 5 6 11 6 11 11 8 9 9 12 22 23 22 23 23 10 24 25 24 25 25 10 15 15 13 16 16 8 26 27 26 27 27 28 29 30 29 30 30 13 17 17 12 18 18 31 32 33 32 33 33 19 34 34 19 35 35 21 36 36 13 20 20 16 37 37 18 21 21 20 38 38 110.7542 111.3532 110.073 114.1783 110.3371 112.9904 109.7566 107.0874 108.7948 108.9376 109.2075 120.8109 119.2616 119.9203 111.3614 108.9868 110.7 111.7539 107.9665 105.9411 113.9554 108.607 107.6303 110.298 110.01 106.0011 122.1075 119.9044 117.9726 119.4106 119.3919 121.1913 113.4183 109.7707 109.3152 108.6141 109.8863 105.5351 110.9377 111.7181 111.0848 107.7198 108.104 107.0942 118.6355 119.8921 121.4698 119.1334 123.5135 117.3491 114.4842 108.7919 109.6449 108.9487 108.1296 106.5463 120.0927 120.0013 119.906 120.3852 120.2729 119.3416 120.9533 120.0358 119.0101 119.759 119.8593 120.3814 120.2803 120.0358 119.6837 113.6839 124.6961 121.62 118.2098 120.4709 121.3187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 39 39 40 40 7 7 7 14 14 14 4 4 4 14 14 14 4 4 4 7 7 7 3 3 6 6 11 11 3 3 3 5 5 5 11 11 11 3 3 3 5 5 5 6 6 6 4 4 9 9 4 4 8 8 4 4 22 22 23 23 3 3 3 24 24 24 25 25 25 5 5 5 15 15 15 5 5 10 10 5 5 16 16 5 5 13 13 6 6 17 17 6 6 13 13 9 9 12 12 8 8 34 34 9 9 35 35 12 12 36 36 1 1 13 13 2 2 18 18 1 1 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 18 18 20 20 4 4 4 4 4 4 7 7 7 7 7 7 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 13 20 18 21 5 6 11 5 6 11 10 24 25 10 24 25 31 32 33 31 32 33 8 9 8 9 8 9 12 22 23 12 22 23 12 22 23 28 29 30 28 29 30 28 29 30 10 15 10 15 13 16 13 16 13 17 13 17 13 17 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 19 34 19 34 12 18 12 18 19 35 19 35 9 18 9 18 21 36 21 36 1 20 1 20 16 37 16 37 15 37 15 37 20 38 20 38 2 21 2 21 17 38 17 38 -177.4503 2.3403 -178.7408 1.2462 50.0976 171.7157 -69.8523 -74.6286 46.9894 165.4215 -59.552 177.0727 62.7302 67.3533 -56.022 -170.3645 49.2466 -72.8842 170.9556 -75.339 162.5301 46.3699 -22.2322 158.7497 -144.3909 36.591 96.6507 -82.3674 -178.1392 58.1205 -58.0158 -54.0409 -177.7812 66.0825 64.7483 -58.9919 -175.1283 -50.8141 69.3967 -171.0863 -173.3255 -53.1148 66.4023 67.9742 -171.815 -52.298 1.2734 179.8138 -179.7149 -1.1745 0.0677 -179.0374 -178.9594 1.9356 37.631 -142.9478 159.7858 -20.793 -84.0934 95.3277 38.2745 -83.415 161.2721 160.7271 39.0376 -76.2753 -82.6904 155.6201 40.3072 -8.7711 113.5625 -131.4535 172.6616 -65.0048 49.9792 -0.0468 -179.9556 178.5533 -1.3555 -20.6139 158.6454 158.4746 -22.2661 -1.4907 178.7309 179.4206 -0.3577 0.2248 -179.0799 -179.1868 1.5085 179.7898 0.1287 -0.8059 179.533 -0.6592 179.5514 178.6124 -1.1771 0.5017 -179.6269 -179.5894 0.282 0.2775 -179.5944 -179.9421 0.186 -0.2627 -179.9902 179.4019 -0.3256 0.3541 -179.6334 -179.8566 0.1559 -179.4007 0.3244 0.5853 -179.6896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12330 LenP2D= 40458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.85D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00340 0.00483 0.00811 0.00997 0.01168 0.01286 0.01457 0.01511 0.01669 0.01703 0.01877 0.01905 0.01965 0.02040 0.02048 0.02083 0.02101 0.02108 0.02117 0.02124 0.02146 0.02159 0.02167 0.02700 0.03374 0.03849 0.04292 0.05227 0.05360 0.05455 0.05627 0.05719 0.05952 0.06618 0.07074 0.07404 0.07945 0.08760 0.09288 0.09349 0.09421 0.09635 0.11186 0.13723 0.15021 0.15514 0.15928 0.15999 0.16000 0.16000 0.16000 0.16000 0.16011 0.16019 0.16036 0.16072 0.16170 0.16283 0.18274 0.19259 0.21241 0.22144 0.22248 0.23017 0.23865 0.24353 0.24837 0.24996 0.25233 0.26733 0.26823 0.27911 0.28341 0.28880 0.29681 0.31243 0.31651 0.32290 0.32427 0.32539 0.32549 0.32625 0.32729 0.32848 0.33255 0.33545 0.33593 0.33626 0.34129 0.34226 0.34448 0.34529 0.34945 0.34964 0.35102 0.35239 0.36995 0.37509 0.39796 0.40510 0.41438 0.43557 0.44056 0.45100 0.45145 0.45471 0.46190 0.46827 0.47313 0.48877 0.49984 0.50492 0.52704 RFO step: Lambda=-8.36575121D-08. 1 2 0.00062969 0.00000036 0.00000045 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D119 2.65129 1.88224 2.68374 1.86295 2.84495 2.81067 2.80175 2.92880 2.92804 2.94563 2.68506 2.71472 2.86677 2.08952 2.09379 2.92676 2.08991 2.08516 2.88723 2.67928 2.81820 2.68674 2.09665 2.09313 2.08697 2.08371 2.08407 2.71236 2.66084 2.68775 2.11003 2.08365 2.08863 2.66072 2.07416 2.66376 2.06071 2.67475 2.06942 2.68582 2.07073 2.64766 2.07242 1.88004 1.95460 1.93550 2.02997 1.94479 1.96633 1.92358 1.88654 1.87550 1.91366 1.89735 2.10461 2.08159 2.09660 1.94832 1.90859 1.90513 1.93071 1.89204 1.87747 1.96512 1.89256 1.89539 1.92791 1.91557 1.86420 2.12224 2.08653 2.07405 2.08211 2.07550 2.12540 1.95992 1.91274 1.92118 1.89816 1.91722 1.85131 1.90226 1.95330 1.93429 1.89608 1.90459 1.87238 2.06654 2.09892 2.11744 2.07377 2.16701 2.04239 2.00757 1.92988 1.88390 1.88519 1.88237 1.86976 2.10535 2.07920 2.09863 2.10623 2.08311 2.09382 2.11425 2.08166 2.08727 2.13650 2.03907 2.10751 2.09616 2.09806 2.08897 1.97352 2.18456 2.12508 2.05965 2.11034 2.11315 -3.09072 0.03523 -3.10498 0.02956 0.86820 2.96282 -1.24905 -1.37773 0.71688 2.78821 -1.10240 3.04214 1.02260 1.18852 -0.95013 -2.96966 0.96393 -1.17703 3.06614 -1.27749 2.86474 0.82472 -0.36260 2.80878 -2.48473 0.68665 1.73913 -1.37266 -3.13143 1.00950 -1.04013 -0.98280 -3.12505 1.10851 1.08706 -1.05519 -3.10482 -0.95883 1.13876 -3.05511 -3.10840 -1.01082 1.07850 1.12912 -3.05649 -0.96717 0.06318 -3.10807 -3.10846 0.00347 -0.05114 3.10988 3.12011 -0.00206 0.69655 -2.47012 2.82611 -0.34057 -1.40246 1.71405 0.77063 -1.34097 2.91253 2.88928 0.77767 -1.25201 -1.34288 2.82870 0.79902 -0.25589 1.86408 -2.40002 2.91516 -1.24806 0.77102 -0.00206 3.14078 3.11069 -0.02965 -0.31517 2.82050 2.80642 -0.34110 -0.00080 -3.13466 -3.12246 0.02686 -0.02544 3.12165 3.14151 0.00542 -3.11346 0.02945 0.00231 -3.13797 -0.01703 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0.00013 0.00011 -0.00007 -0.00006 -0.00003 -0.00002 -0.00022 -0.00013 -0.00020 -0.00011 -0.00009 0.00007 -0.00007 0.00009 0.00002 -0.00013 -0.00008 -0.00024 -0.00006 -0.00018 -0.00007 -0.00019 0.00023 0.00011 0.00015 0.00002 -0.00007 0.00005 0.00007 0.00019 2.65118 1.88222 2.68365 1.86294 2.84496 2.81075 2.80190 2.92872 2.92795 2.94566 2.68505 2.71476 2.86678 2.08953 2.09376 2.92665 2.08990 2.08516 2.88721 2.67924 2.81827 2.68671 2.09664 2.09315 2.08697 2.08368 2.08408 2.71224 2.66087 2.68777 2.11001 2.08368 2.08860 2.66068 2.07417 2.66375 2.06070 2.67467 2.06942 2.68585 2.07072 2.64764 2.07244 1.88006 1.95471 1.93533 2.02954 1.94470 1.96624 1.92329 1.88660 1.87558 1.91389 1.89737 2.10467 2.08152 2.09661 1.94830 1.90848 1.90519 1.93068 1.89209 1.87753 1.96502 1.89251 1.89540 1.92793 1.91559 1.86432 2.12217 2.08652 2.07413 2.08210 2.07548 2.12543 1.95987 1.91275 1.92120 1.89817 1.91721 1.85133 1.90222 1.95327 1.93436 1.89603 1.90461 1.87241 2.06661 2.09894 2.11736 2.07377 2.16690 2.04250 2.00746 1.92977 1.88390 1.88524 1.88245 1.86987 2.10537 2.07916 2.09865 2.10624 2.08313 2.09380 2.11427 2.08170 2.08722 2.13654 2.03907 2.10746 2.09615 2.09807 2.08896 1.97354 2.18461 2.12501 2.05972 2.11035 2.11307 -3.09032 0.03554 -3.10447 0.03020 0.86845 2.96289 -1.24908 -1.37683 0.71761 2.78883 -1.10281 3.04181 1.02216 1.18731 -0.95126 -2.97091 0.96487 -1.17599 3.06710 -1.27586 2.86648 0.82638 -0.36269 2.80860 -2.48444 0.68684 1.73923 -1.37267 -3.13116 1.00990 -1.03976 -0.98277 -3.12490 1.10862 1.08741 -1.05471 -3.10438 -0.95992 1.13756 -3.05624 -3.10956 -1.01208 1.07730 1.12772 -3.05798 -0.96860 0.06315 -3.10805 -3.10839 0.00360 -0.05135 3.10980 3.11979 -0.00224 0.69632 -2.47031 2.82570 -0.34093 -1.40278 1.71377 0.77094 -1.34064 2.91281 2.88946 0.77788 -1.25185 -1.34253 2.82907 0.79934 -0.25598 1.86397 -2.40010 2.91502 -1.24822 0.77090 -0.00205 3.14078 3.11076 -0.02961 -0.31512 2.82057 2.80633 -0.34116 -0.00069 -3.13444 -3.12222 0.02722 -0.02527 3.12181 -3.14154 0.00553 -3.11353 0.02938 0.00229 -3.13799 -0.01725 3.14067 3.11854 -0.00672 -0.00088 3.13998 3.13947 -0.00286 0.00225 -3.13861 3.13596 -0.00490 -0.00886 -3.14085 3.13141 -0.00058 0.00897 -3.12597 3.13511 0.00017 -3.12644 0.00554 0.00767 3.13964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.004107 0.000630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.102987e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 19 20 21 18 39 20 40 4 7 14 5 6 11 8 9 12 22 23 10 24 25 10 15 13 16 26 27 28 29 30 13 17 18 31 32 33 19 34 19 35 21 36 20 37 21 38 1.403 0.996 1.4202 0.9858 1.5055 1.4873 1.4826 1.5499 1.5495 1.5588 1.4209 1.4366 1.517 1.1057 1.108 1.5488 1.1059 1.1034 1.5279 1.4178 1.4913 1.4218 1.1095 1.1076 1.1044 1.1027 1.1028 1.4353 1.4081 1.4223 1.1166 1.1026 1.1053 1.408 1.0976 1.4096 1.0905 1.4154 1.0951 1.4213 1.0958 1.4011 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 20 4 4 7 3 3 3 5 5 6 4 4 8 4 4 4 12 12 22 3 3 3 10 10 24 5 5 10 5 5 13 7 7 7 8 8 26 4 4 4 28 28 29 6 6 13 9 9 12 3 3 3 31 31 32 8 8 19 9 9 19 12 12 21 1 1 13 15 15 16 2 2 18 17 17 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 40 7 14 14 5 6 11 6 11 11 8 9 9 12 22 23 22 23 23 10 24 25 24 25 25 10 15 15 13 16 16 8 26 27 26 27 27 28 29 30 29 30 30 13 17 17 12 18 18 31 32 33 32 33 33 19 34 34 19 35 35 21 36 36 13 20 20 16 37 37 18 21 21 20 38 38 107.7184 111.9902 110.896 116.3089 111.4282 112.6626 110.2132 108.0906 107.4585 109.6446 108.7103 120.5853 119.2662 120.1264 111.6305 109.3541 109.1562 110.6216 108.4058 107.5709 112.5929 108.436 108.5978 110.461 109.754 106.8111 121.5952 119.5493 118.8341 119.2964 118.9175 121.7764 112.2954 109.5922 110.0753 108.7564 109.8486 106.0722 108.9912 111.9156 110.8269 108.6373 109.1252 107.2797 118.4043 120.2593 121.3204 118.8182 124.1605 117.0205 115.0253 110.574 107.9397 108.0137 107.8518 107.1292 120.6276 119.1295 120.2429 120.6779 119.3534 119.9672 121.1378 119.2703 119.5919 122.4126 116.8301 120.7512 120.1009 120.2097 119.6894 113.0742 125.1663 121.7583 118.0092 120.9137 121.0748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 39 39 40 40 7 7 7 14 14 14 4 4 4 14 14 14 4 4 4 7 7 7 3 3 6 6 11 11 3 3 3 5 5 5 11 11 11 3 3 3 5 5 5 6 6 6 4 4 9 9 4 4 8 8 4 4 22 22 23 23 3 3 3 24 24 24 25 25 25 5 5 5 15 15 15 5 5 10 10 5 5 16 16 5 5 13 13 6 6 17 17 6 6 13 13 9 9 12 12 8 8 34 34 9 9 35 35 12 12 36 36 1 1 13 13 2 2 18 1 1 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 18 18 20 20 4 4 4 4 4 4 7 7 7 7 7 7 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 13 20 18 21 5 6 11 5 6 11 10 24 25 10 24 25 31 32 33 31 32 33 8 9 8 9 8 9 12 22 23 12 22 23 12 22 23 28 29 30 28 29 30 28 29 30 10 15 10 15 13 16 13 16 13 17 13 17 13 17 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 19 34 19 34 12 18 12 18 19 35 19 35 9 18 9 18 21 36 21 36 1 20 1 20 16 37 16 37 15 37 15 37 20 38 20 38 2 21 2 21 17 38 17 -177.0854 2.0184 -177.9025 1.6937 49.7443 169.7568 -71.565 -78.9382 41.0743 159.7524 -63.1627 174.3018 58.5908 68.0973 -54.4382 -170.1492 55.2293 -67.4386 175.6768 -73.1948 164.1374 47.2528 -20.7757 160.9314 -142.3648 39.3423 99.645 -78.6479 -179.418 57.8401 -59.5948 -56.3103 -179.0521 63.5129 62.2837 -60.4582 -177.8932 -54.9367 65.2459 -175.0449 -178.0982 -57.9156 61.7936 64.6936 -175.1238 -55.4146 3.6201 -178.0792 -178.1017 0.199 -2.93 178.1831 178.769 -0.1178 39.9092 -141.5277 161.924 -19.513 -80.3552 98.2079 44.1539 -76.832 166.8758 165.5434 44.5575 -71.7347 -76.9415 162.0726 45.7804 -14.6614 106.804 -137.511 167.0261 -71.5085 44.1764 -0.1182 179.9537 178.2295 -1.6986 -18.058 161.6027 160.7958 -19.5434 -0.0459 -179.6027 -178.9039 1.5392 -1.4575 178.8576 -180.0047 0.3104 -178.3879 1.6871 0.1326 -179.7924 -0.9758 179.9547 178.6905 -0.379 -0.045 179.9036 179.8823 -0.1691 0.1276 -179.8213 179.6817 -0.2672 -0.5043 -179.9471 179.4205 -0.0223 0.5007 -179.1111 179.6204 0.0086 -179.1273 0.3145 0.4358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:11,14,19,15,16,17,21,10,7,6,8,12,9,20,13,5,18,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OONCC3CCC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s5;s7s8;s4;s6;s9s12;s3;s8;s9;s12;s1s13;s15s16;s2s18;s17s20;s6;s6;s7;s7;s10;s10;s11;s11;s11;s14;s14;s14;s15;s16;s17;s19;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.661618 0.000000 6.532188 7.837160 0.000000 5.082845 6.363996 1.509170 0.000000 4.261767 6.098965 2.534017 1.529774 0.000000 4.912489 5.655740 2.504996 1.553270 2.506781 0.000000 7.060767 8.698337 1.493432 2.460700 2.876952 3.827401 0.000000 5.168069 7.294164 2.886874 2.550255 1.402203 3.747776 2.543840 0.000000 2.899182 4.885907 3.814485 2.541195 1.414794 2.859917 4.288829 2.438619 0.000000 6.615060 8.620650 2.542343 2.985860 2.544136 4.350425 1.538588 1.504583 3.835039 0.000000 5.240972 6.321406 2.455747 1.543957 2.501412 2.524758 2.974412 3.398204 3.254035 3.715972 0.000000 3.675134 4.155711 3.840435 2.522240 2.897437 1.500414 4.975818 4.290825 2.499149 5.254264 3.023314 0.000000 2.399479 3.656241 4.335352 2.887938 2.496536 2.513601 5.149787 3.783853 1.476358 5.040456 3.347891 1.421972 0.000000 7.079687 8.355702 1.494226 2.521415 3.196061 2.877330 2.452377 3.408845 4.319641 3.062526 3.815737 4.291718 4.848407 0.000000 5.058755 7.483487 4.276504 3.840294 2.430834 4.861789 3.836253 1.406034 2.809002 2.495045 4.604854 5.124400 4.285273 4.615910 0.000000 2.728178 5.186320 4.939004 3.828903 2.432063 4.212063 5.149045 2.802673 1.402171 4.306289 4.500526 3.759434 2.507972 5.308552 2.419963 0.000000 4.166311 3.700493 4.944463 3.738566 4.283942 2.507158 6.177981 5.681379 3.792378 6.599318 3.954193 1.395543 2.457942 5.345979 6.498192 4.940338 0.000000 1.370560 2.349540 5.715393 4.239994 3.775346 3.785684 6.478375 4.951707 2.537173 6.295034 4.434510 2.413556 1.403429 6.243662 5.198925 3.012508 2.796015 0.000000 4.001276 6.549729 5.122698 4.333313 2.803617 5.042850 4.966664 2.425241 2.429125 3.783942 5.051537 4.908503 3.788116 5.430937 1.393076 1.397323 6.185632 4.396820 0.000000 2.416774 1.384524 6.506551 5.057134 4.928369 4.276553 7.444114 6.207723 3.830111 7.463631 5.109798 2.776193 2.451524 7.008601 6.575237 4.419662 2.394041 1.421913 5.809962 0.000000 3.692672 2.455375 6.205108 4.878896 5.151127 3.804425 7.335483 6.529016 4.334658 7.611303 4.932702 2.434673 2.859276 6.648119 7.142412 5.226425 1.402431 2.452659 6.584386 1.387458 0.000000 5.785306 6.167718 2.723820 2.182025 3.467163 1.108325 4.147941 4.630197 3.921824 4.987588 2.741342 2.170776 3.427866 3.119274 5.843211 5.296205 2.643780 4.565203 6.113612 4.792783 4.034364 0.000000 5.281479 6.094676 2.750798 2.206341 2.811713 1.111301 4.090524 3.864928 3.133093 4.444546 3.499883 2.124829 2.962686 2.511505 4.874488 4.309526 3.043654 4.219181 5.051269 4.742476 4.292708 1.771987 0.000000 8.147236 9.744580 2.126311 3.419374 3.924959 4.625155 1.110280 3.473323 5.338840 2.187506 3.920405 5.901634 6.183761 2.650486 4.660326 6.162826 7.046094 7.536332 5.880997 8.464001 8.270198 4.789672 4.764406 0.000000 7.078201 8.654321 2.116016 2.696881 3.201843 4.160015 1.113493 2.995256 4.526689 2.186226 2.578853 5.150107 5.292365 3.397542 4.232992 5.417285 6.278531 6.525187 5.295658 7.449602 7.363202 4.386790 4.675277 1.775999 0.000000 7.235805 9.262379 2.996864 3.667674 3.209422 4.819377 2.180941 2.136296 4.413658 1.110544 4.641967 5.814699 5.641858 2.972144 2.808621 4.757258 7.158145 6.919727 4.106577 8.091262 8.210924 5.456672 4.660944 2.402749 3.073592 0.000000 7.093584 9.223251 3.460082 3.846030 3.322603 5.305351 2.173875 2.151427 4.502906 1.108949 4.250520 6.106776 5.766951 4.113954 2.724370 4.790555 7.446622 6.923574 4.067481 8.140810 8.384754 5.918791 5.497967 2.628516 2.397410 1.767132 0.000000 6.144824 6.903014 2.631122 2.189669 3.463995 2.838893 3.281431 4.310532 4.256141 4.364550 1.096068 3.518101 4.164909 3.972515 5.595046 5.553099 4.179930 5.213688 6.113413 5.671065 5.250591 2.605899 3.822413 4.007181 2.816286 5.223495 4.899563 0.000000 5.595833 6.958345 2.794480 2.199097 2.709962 3.492345 2.722369 3.195029 3.586003 3.336516 1.095599 3.964926 4.000296 4.244876 4.318403 4.615942 4.964695 5.019545 4.915814 5.841131 5.838811 3.784727 4.365265 3.672025 2.020863 4.384996 3.602773 1.769940 0.000000 4.469900 5.364158 3.422379 2.191328 2.807513 2.713132 3.997196 3.896556 3.065470 4.524499 1.095813 2.624810 2.811023 4.654870 4.906154 4.283133 3.388883 3.649235 5.062530 4.225877 4.140707 2.999756 3.770153 4.987677 3.593902 5.461957 5.019493 1.774438 1.762653 0.000000 6.652132 8.120008 2.192585 2.774094 2.914079 3.073274 2.890043 2.987266 3.885245 2.923135 4.247793 4.274519 4.583961 1.100675 3.973065 4.668268 5.431625 5.944253 4.705540 6.826412 6.628403 3.623161 2.468369 3.223610 3.905344 2.630963 4.017379 4.640278 4.631968 4.957850 0.000000 7.243427 8.186886 2.122928 2.867961 3.780592 2.641601 3.382717 4.287343 4.697949 4.117504 4.104720 4.081480 4.910061 1.101633 5.483148 5.795996 4.909728 6.253405 6.129336 6.816693 6.264462 2.611699 2.139836 3.559618 4.188779 4.062541 5.173063 4.086901 4.754265 4.832540 1.792361 0.000000 8.119041 9.452004 2.133494 3.457540 4.089977 3.940571 2.591010 4.013123 5.302605 3.271650 4.585830 5.379053 5.923908 1.101226 5.164934 6.202766 6.403907 7.323422 6.144227 8.104748 7.725859 4.048214 3.580973 2.308491 3.585634 2.955145 4.196042 4.625799 4.860728 5.526024 1.782838 1.765581 0.000000 6.036829 8.522975 4.900631 4.713543 3.416098 5.821948 4.190720 2.165240 3.896344 2.683667 5.436155 6.185626 5.372600 5.161267 1.087376 3.404087 7.567113 6.262455 2.152566 7.649221 8.229620 6.759333 5.783642 4.834859 4.601442 2.771137 2.586948 6.376226 5.011492 5.828746 4.512010 6.121918 5.517086 0.000000 2.059574 4.584502 5.913865 4.708327 3.427080 4.850758 6.214561 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0.74700 0.44721 0.92465 0.90525 0.78255 0.02421 -0.04345 0.18320 1.17422 0.81404 0.71674 0.72436 0.87127 0.91018 0.91025 0.14811 0.24154 0.22189 1.17432 0.81413 0.72660 0.65733 0.86572 0.85318 0.90958 0.17439 0.11986 0.20107 1.17432 0.81378 0.75134 0.40182 0.90952 0.92416 0.77810 -0.11196 -0.18951 0.20837 1.17428 0.81368 0.74989 0.45183 0.90875 0.93026 0.79439 -0.13179 -0.12135 0.19836 1.17421 0.81415 0.72020 0.64669 0.88824 0.88822 0.91856 0.16694 0.12352 0.21409 1.17421 0.81417 0.72453 0.70656 0.93368 0.93010 0.86105 0.23631 0.25575 0.14051 1.17431 0.81376 0.75080 0.39509 0.91824 0.90980 0.78243 -0.06936 -0.32022 0.18019 1.17424 0.81369 0.74300 0.48303 0.90544 0.92325 0.81528 -0.09614 -0.01008 0.22239 1.17426 0.81428 0.73188 0.71249 0.93776 0.94183 0.80665 0.23568 0.22570 0.11026 1.17434 0.81397 0.75000 0.55536 0.93680 0.92381 0.77623 0.16866 0.07150 0.24177 1.17433 0.81392 0.75203 0.56515 0.96065 0.91795 0.75648 0.14267 0.07515 0.22854 1.17431 0.81401 0.74621 0.54815 0.91153 0.93790 0.79552 0.10159 0.21289 0.25160 1.17430 0.81379 0.76417 0.33110 0.96295 0.76818 0.84661 0.08236 0.02868 0.19990 1.17436 0.81407 0.75129 0.53098 0.92512 0.93725 0.76734 -0.02775 0.16643 0.24356 1.17431 0.81393 0.76430 0.30529 0.78326 0.93207 0.86376 0.01435 0.00452 0.21284 1.17427 0.81409 0.74186 0.53350 0.93796 0.90332 0.81801 0.16803 0.03999 0.26805 0.51133 0.24467 0.51086 0.24674 0.51537 0.26276 0.51541 0.25701 0.51272 0.25653 0.51080 0.26640 0.51278 0.24646 0.51691 0.26307 0.51369 0.24204 0.51648 0.26620 0.51725 0.23943 0.51498 0.26271 0.52149 0.23960 0.51112 0.19844 0.51980 0.23381 0.52061 0.25309 0.51775 0.25582 0.46472 0.14424 0.47924 0.14657 2.0829 -0.8988 0.2696 2.2845 -92.6270 -120.6903 -126.2804 -7.0707 -2.6574 -1.6273 20.5723 -7.4911 -13.0811 -7.0707 -2.6574 -1.6273 150.7825 40.2662 -4.9635 31.0539 -4.3146 -10.3363 0.0157 2.3396 11.7230 4.5950 -3873.0524 -2008.2143 -510.4817 -174.9876 -60.8944 -67.6705 -12.4057 23.5048 -18.1375 -1118.4812 -934.8110 -453.3899 -26.9951 -12.7681 19.0676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:11,14,19,15,16,17,21,10,7,6,8,12,9,20,13,5,18,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OONCC3CCC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s5;s7s8;s4;s6;s9s12;s3;s8;s9;s12;s1s13;s15s16;s2s18;s17s20;s6;s6;s7;s7;s10;s10;s11;s11;s11;s14;s14;s14;s15;s16;s17;s19;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.611703 0.000000 6.668837 7.920548 0.000000 5.220339 6.450599 1.505480 0.000000 4.406291 6.182311 2.542944 1.549855 0.000000 5.010986 5.731949 2.505835 1.549451 2.498754 0.000000 7.213901 8.790588 1.487340 2.464943 2.888126 3.825320 0.000000 5.342598 7.399795 2.896128 2.581070 1.420871 3.746906 2.555093 0.000000 3.012203 4.943631 3.848752 2.577341 1.436570 2.876154 4.319539 2.476203 0.000000 6.814351 8.745261 2.526033 3.011266 2.574477 4.335457 1.548774 1.527854 3.889365 0.000000 5.349243 6.377908 2.480643 1.558759 2.540891 2.525876 3.028939 3.474971 3.272392 3.825987 0.000000 3.748933 4.215744 3.857409 2.536748 2.912920 1.517027 4.993801 4.322636 2.519488 5.283630 3.006148 0.000000 2.475996 3.703071 4.370969 2.925229 2.526748 2.536349 5.187129 3.832636 1.491328 5.100324 3.356435 1.435320 0.000000 7.276283 8.469028 1.482625 2.538345 3.270887 2.871566 2.453896 3.487937 4.435229 3.059822 3.829044 4.328863 4.934712 0.000000 5.224814 7.581299 4.304341 3.879613 2.452774 4.874588 3.860108 1.417815 2.841145 2.536525 4.670962 5.163643 4.332177 4.742107 0.000000 2.844575 5.252134 4.987735 3.878740 2.461787 4.253060 5.183857 2.837255 1.421760 4.364250 4.526723 3.809083 2.545309 5.467918 2.441346 0.000000 4.214642 3.758531 4.965374 3.758181 4.312282 2.537077 6.202007 5.726152 3.824566 6.637900 3.933302 1.408053 2.478688 5.366912 6.551783 5.003542 0.000000 1.403001 2.370456 5.772251 4.300523 3.835424 3.824173 6.544737 5.034869 2.574695 6.394174 4.468399 2.436796 1.422298 6.344847 5.278092 3.065689 2.814162 0.000000 4.143610 6.634068 5.170230 4.385383 2.835967 5.078548 5.001679 2.454927 2.460369 3.840467 5.100278 4.960944 3.835835 5.595490 1.407992 1.409601 6.252821 4.467912 0.000000 2.405918 1.420173 6.556086 5.109907 4.982351 4.318501 7.502679 6.284035 3.866257 7.551676 5.131430 2.801686 2.471873 7.083788 6.650245 4.475887 2.414337 1.421273 5.881345 0.000000 3.710015 2.504385 6.244536 4.920155 5.199223 3.846297 7.381836 6.596831 4.376276 7.680532 4.935526 2.459098 2.886116 6.693834 7.214769 5.295461 1.415418 2.465613 6.662722 1.401080 0.000000 5.871262 6.234754 2.729399 2.181513 3.468012 1.105726 4.157703 4.638653 3.938177 4.980810 2.754247 2.169229 3.442846 3.060515 5.862561 5.335514 2.649695 4.593535 6.151338 4.822052 4.057196 0.000000 5.345360 6.155813 2.741360 2.180624 2.748806 1.107984 4.057374 3.795941 3.107557 4.355435 3.490894 2.142529 2.958901 2.523212 4.824314 4.312241 3.096345 4.230925 5.037185 4.773168 4.343982 1.786044 0.000000 8.301116 9.828233 2.115572 3.413455 3.942407 4.616274 1.105932 3.497716 5.378493 2.195291 3.945253 5.912077 6.220103 2.641911 4.707949 6.216100 7.055950 7.598666 5.940513 8.512949 8.302070 4.782450 4.742783 0.000000 7.174137 8.715278 2.115780 2.680507 3.158110 4.158141 1.103419 2.944515 4.491690 2.184359 2.629206 5.148259 5.286499 3.392833 4.174358 5.365261 6.294332 6.550267 5.237112 7.480839 7.396010 4.425022 4.639858 1.773834 0.000000 7.391478 9.315809 2.921549 3.625179 3.196147 4.709836 2.186802 2.157651 4.431015 1.109498 4.692302 5.760133 5.638045 2.894711 2.900906 4.814390 7.103950 6.955627 4.198821 8.102609 8.190667 5.343957 4.470701 2.438628 3.081865 0.000000 7.345795 9.412272 3.464455 3.912336 3.379865 5.330657 2.191633 2.170345 4.583052 1.107637 4.434867 6.183699 5.871222 4.098782 2.732807 4.850933 7.539884 7.077650 4.102400 8.290795 8.515565 5.960353 5.429607 2.615746 2.439800 1.771523 0.000000 6.208330 6.899001 2.666955 2.183985 3.495360 2.786967 3.381783 4.398198 4.255769 4.498765 1.104379 3.435534 4.128775 3.943107 5.676003 5.570581 4.073854 5.195382 6.167244 5.626983 5.172443 2.556653 3.780055 4.074124 2.970501 5.284060 5.123850 0.000000 5.776197 7.067233 2.794866 2.220044 2.792420 3.504242 2.761504 3.319697 3.657062 3.490153 1.102651 3.983015 4.060003 4.256054 4.436730 4.693143 4.972585 5.113114 5.016394 5.913349 5.878962 3.792494 4.361438 3.668096 2.029681 4.497961 3.844330 1.792712 0.000000 4.523236 5.407368 3.449357 2.206446 2.807336 2.736996 4.033763 3.928982 3.029689 4.602704 1.102842 2.610879 2.785281 4.679888 4.916496 4.245192 3.390034 3.651592 5.047057 4.238573 4.156273 3.057497 3.771040 5.005469 3.618862 5.482219 5.175716 1.798333 1.776098 0.000000 6.941753 8.322205 2.201253 2.857182 3.057036 3.120201 2.893485 3.104018 4.086622 2.905417 4.338706 4.389399 4.756558 1.116580 4.145241 4.914301 5.530577 6.135016 4.940590 6.989669 6.757913 3.609820 2.486789 3.201075 3.907001 2.493536 3.976981 4.679841 4.733538 5.058128 0.000000 7.393865 8.262539 2.136101 2.873330 3.831679 2.625778 3.399573 4.346052 4.785884 4.113070 4.095493 4.094634 4.967202 1.102622 5.585511 5.930633 4.902871 6.317257 6.269062 6.855379 6.276424 2.530647 2.181477 3.575146 4.206156 3.973451 5.166151 4.019833 4.742813 4.841090 1.795547 0.000000 8.327445 9.562919 2.104575 3.458123 4.169166 3.928163 2.578036 4.111046 5.426958 3.282868 4.568442 5.407981 6.010820 1.105253 5.325277 6.383269 6.409997 7.427083 6.341478 8.175439 7.759033 3.974389 3.605947 2.281131 3.559493 2.938644 4.171054 4.566072 4.831632 5.524091 1.795823 1.776297 0.000000 6.219707 8.636126 4.924509 4.753919 3.443093 5.834825 4.211669 2.174852 3.938736 2.715832 5.514492 6.230782 5.429710 5.278253 1.097598 3.437437 7.626829 6.355545 2.178051 7.737489 8.311692 6.778429 5.730086 4.881858 4.544649 2.894578 2.557526 6.477459 5.140363 5.854209 4.654130 6.219561 5.675616 0.000000 2.124404 4.629835 5.959390 4.749842 3.450001 4.894304 6.243185 3.927725 2.174984 5.454649 5.292118 4.148425 2.760110 6.405365 3.428656 1.090482 5.134900 2.749464 2.170656 4.105419 5.138300 5.954229 4.952154 7.285464 6.386862 5.881373 5.919211 6.309366 5.524927 4.826266 5.834960 6.764328 7.363921 4.337322 0.000000 5.309626 4.667397 5.041379 4.073212 4.927167 2.731304 6.391990 6.310055 4.684761 7.027828 4.229113 2.165559 3.463020 5.337033 7.274902 5.943766 1.095090 3.909174 7.121529 3.409754 2.175656 2.398237 3.250248 7.124491 6.513604 7.440781 7.971544 4.088137 5.320838 3.868680 5.655822 4.692964 6.302318 8.318211 6.158133 0.000000 4.538110 7.108779 6.235026 5.481093 3.931749 6.136289 5.981142 3.447781 3.449590 4.712034 6.153783 5.928326 4.715186 6.602704 2.176193 2.172053 7.163763 5.127075 1.095785 6.531164 7.442716 7.219516 6.047557 6.872988 6.203169 4.981736 4.820078 7.232573 6.014380 6.046902 5.878340 7.289481 7.304988 2.512180 2.497056 8.076743 0.000000 4.585436 2.793901 7.136260 5.875876 6.264765 4.727103 8.327374 7.670903 5.472849 8.711676 5.805117 3.454438 3.982793 7.547298 8.310798 6.371997 2.191129 3.461974 7.748301 2.179888 1.096679 4.752582 5.205077 9.208001 8.320689 9.212869 9.557177 5.899855 6.767079 5.025209 7.668683 7.026418 8.586799 9.407520 6.156718 2.519634 8.506510 0.000000 0.996040 2.008356 7.556164 6.083086 5.367182 5.762020 8.146690 6.332646 3.986167 7.796184 6.105007 4.386683 3.272761 8.167267 6.201474 3.817710 4.574190 1.952205 5.080338 2.369575 3.769251 6.538256 6.121955 9.234775 8.066490 8.383134 8.318374 6.894166 6.558833 5.192930 7.859816 8.215236 9.232822 7.178307 3.007423 5.647265 5.379644 4.460400 0.000000 3.596454 0.985832 8.521202 7.079026 6.966355 6.239124 9.473092 8.237326 5.794567 9.533685 6.944299 4.735655 4.463239 9.046846 8.496213 6.196414 4.000932 3.231035 7.588513 2.009290 2.606723 6.602448 6.679929 10.483457 9.385404 10.100629 10.232403 7.342512 7.691244 5.967607 8.964030 8.742834 10.136320 9.562627 5.601049 4.748161 8.085102 2.483707 2.961853 0.000000 0.5814034 0.2435705 0.1864341 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12306 LenP2D= 40252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.90D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.965480749475 -901.073633853154 -0.108153103680 -901.283802058144 -0.210168204989 -901.299720298690 -0.015918240546 -901.317512390098 -0.017792091408 -901.319294992834 -0.001782602737 -901.319364485342 -0.000069492508 -901.319380689472 -0.000016204130 -901.319488728210 -0.000108038738 -901.319493570217 -0.000004842007 -901.319490309834 0.000003260383 -901.319494879592 -0.000004569757 -901.319494970707 -0.000000091115 -901.319494972051 -0.000000001345 -901.319494972313 -0.000000000261 -901.319494972367 -0.000000000055 -901.319494972373 -0.000000000006 -901.319494972 17 8.975151247494e+02 -5.519801294804e+03 2.011131179629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. 8.19459586e-01 -3.53620968e-01 1.06077512e-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 8 8 7 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 0.019324639 0.023939044 -0.006940685 0.021440410 0.010337848 -0.004227356 -0.006760920 0.004854337 0.007194846 -0.002620238 -0.010286081 0.000586702 -0.001453200 -0.006562058 0.001776020 -0.008943027 -0.003318879 0.003945148 -0.001727649 -0.008510692 -0.010061604 -0.005952167 0.002865545 -0.000623696 0.009574228 -0.003395701 0.000225187 -0.012048239 -0.001443988 0.001159213 0.003281271 -0.000191872 -0.004671600 -0.002616058 -0.004309480 -0.001272763 -0.004582427 -0.005312040 0.001631132 0.002995244 -0.008498517 -0.006231501 -0.001704558 0.001993604 -0.000742801 0.007727926 0.012247829 0.003847848 0.000678678 -0.006277672 0.000093322 0.003546427 -0.015302054 0.003325119 0.000990079 0.009390060 0.002467688 -0.014542258 0.005536973 0.000923988 0.000787895 -0.003875369 0.001390583 0.000952624 0.001829935 -0.001294626 -0.002082802 0.002023428 -0.002449653 0.002976046 0.000400574 0.000076800 -0.001273380 0.000790420 0.005600102 0.000141079 -0.000377449 -0.000179384 0.000031282 -0.000120146 0.000504082 -0.001286537 -0.006028554 0.001587882 -0.002059147 0.003337450 -0.002750286 0.004752327 0.002160504 -0.000687333 0.001396570 0.006635333 0.004924714 0.000414034 0.000261732 0.002545655 -0.002585050 -0.000029522 -0.002549960 -0.006315508 0.002598942 -0.000233034 -0.002592654 -0.001872978 -0.000914247 -0.001981916 -0.003989271 0.000341670 0.000459877 0.004676603 0.001146076 0.006575548 -0.003682138 -0.000276363 -0.006241679 -0.004531388 0.001277191 0.001323232 0.002035689 -0.000464077 0.023939044 0.005793380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.327241754204 -901.327259984878 -0.000018230674 -901.327260017637 -0.000000032759 -901.327398140402 -0.000138122765 -901.327401430980 -0.000003290578 -901.327399809304 0.000001621676 -901.327401742192 -0.000001932888 -901.327401784450 -0.000000042258 -901.327401785067 -0.000000000617 -901.327401785240 -0.000000000173 -901.327401785205 0.000000000035 -901.327401785231 -0.000000000026 -901.327401785 12 8.967830900594e+02 -5.486664447830e+03 1.994934503221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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 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 -18.809481 -18.786371 -13.979861 -9.968746 -9.965376 -9.935013 -9.914594 -9.913058 -9.910556 -9.909259 -9.906447 -9.903172 -9.902430 -9.900921 -9.899143 -9.892804 -9.891060 -9.890875 -9.890542 -9.883726 -9.869535 -0.990287 -0.958195 -0.837429 -0.787834 -0.763188 -0.727887 -0.698875 -0.684982 -0.675272 -0.651363 -0.639673 -0.613408 -0.593136 -0.574873 -0.566621 -0.540736 -0.539357 -0.519621 -0.490589 -0.472277 -0.461436 -0.442165 -0.436928 -0.423800 -0.411832 -0.408974 -0.396662 -0.387731 -0.382732 -0.381177 -0.375950 -0.362007 -0.355005 -0.350896 -0.344694 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57.397418 57.384606 57.392952 80.070141 105.846384 105.844139 8.967830900594D+02 PT5024.600S 2017-10-19T02:56:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N 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 -0.456506 -0.481068 -0.091276 0.220192 0.041557 -0.732583 -0.496186 0.340058 0.231695 -0.554824 -0.776861 0.464954 0.025897 -0.690767 -0.412430 -0.386868 -0.493704 0.027954 -0.282645 0.131373 -0.399067 0.243997 0.242400 0.221871 0.227581 0.230748 0.222805 0.240761 0.220014 0.244269 0.217313 0.243327 0.222314 0.238920 0.290435 0.246393 0.226297 0.226434 0.391043 0.374187 0.00000 -9.93501 -9.91459 -9.91306 -9.91056 -9.90926 -9.90645 -9.90317 -9.90243 -9.90092 -9.89914 -9.89280 -9.89106 -9.89087 -9.89054 -9.88373 -9.86953 -0.99029 -0.95819 -0.83743 -0.78783 -0.76319 -0.72789 -0.69887 -0.68498 -0.67527 -0.65136 -0.63967 -0.61341 -0.59314 -0.57487 -0.56662 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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 -18.80948 -18.78637 -13.97986 -9.96875 -9.96538 -9.93501 -9.91459 -9.91306 -9.91056 -9.90926 -9.90645 -9.90317 -9.90243 -9.90092 -9.89914 -9.89280 -9.89106 -9.89087 -9.89054 -9.88373 -9.86953 -0.99029 -0.95819 -0.83743 -0.78783 -0.76319 -0.72789 -0.69887 -0.68498 -0.67527 -0.65136 -0.63967 -0.61341 -0.59314 -0.57487 -0.56662 -0.54074 -0.53936 -0.51962 -0.49059 -0.47228 -0.46144 -0.44216 -0.43693 -0.42380 -0.41183 -0.40897 -0.39666 -0.38773 -0.38273 -0.38118 -0.37595 -0.36201 -0.35500 -0.35090 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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 H 1S 2S 23 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 N 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 H 1S|2S|23 H 1S|2S|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 1.13229 0.85945 0.94565 0.90594 1.10709 1.06093 1.29010 0.31510 0.32924 0.51566 1.13224 0.85956 0.93751 0.90234 0.98286 1.16046 1.32513 0.23755 0.42436 0.54238 1.15941 0.83082 0.82695 0.78344 0.88704 1.15996 0.95518 0.05674 0.35775 0.07671 1.17441 0.81379 0.72189 0.58920 0.80432 0.85677 0.87864 -0.05220 0.00915 -0.00961 1.17437 0.81357 0.74483 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0.09996 0.20776 0.25567 1.17436 0.81380 0.76205 0.37316 0.95294 0.76051 0.83944 0.06451 0.03079 0.20403 1.17439 0.81410 0.75111 0.54021 0.91741 0.93390 0.76164 -0.02763 0.15834 0.24814 1.17436 0.81394 0.76250 0.33915 0.76904 0.92536 0.86088 0.01069 -0.00419 0.21871 1.17431 0.81412 0.74199 0.54406 0.93144 0.89659 0.81070 0.15972 0.03896 0.26861 0.51270 0.24392 0.51171 0.24417 0.51681 0.26188 0.51858 0.25354 0.51286 0.25358 0.51138 0.26999 0.50973 0.25700 0.51411 0.26930 0.51072 0.24878 0.51119 0.28213 0.51680 0.23857 0.51363 0.26455 0.51689 0.25087 0.51190 0.19284 0.51655 0.24024 0.51690 0.25975 0.51292 0.26419 0.46753 0.13892 0.47846 0.14535 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 O O N 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 -0.461467 -0.504393 -0.093999 0.213638 0.039540 -0.724100 -0.489087 0.343073 0.219910 -0.555018 -0.751861 0.453158 0.051755 -0.682689 -0.416541 -0.396247 -0.486620 0.024405 -0.271593 0.129544 -0.380483 0.243379 0.244120 0.221309 0.227878 0.233562 0.218630 0.233269 0.216597 0.240500 0.206678 0.244625 0.221826 0.232242 0.295262 0.243205 0.223355 0.222890 0.393551 0.376195 0.00000 7.12061077e-01 -5.76175721e-01 1.39627238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8099 -1.4645 0.3549 2.3551 -92.1152 -120.9524 -127.1567 -7.9215 -2.7955 -1.6875 21.2929 -7.5443 -13.7486 -7.9215 -2.7955 -1.6875 153.6418 32.3211 -3.8451 24.8077 -11.3702 -10.2973 -0.5251 0.7525 12.7015 4.9546 -3927.8036 -2056.8576 -499.6521 -187.6807 -57.3354 -84.2924 -8.2446 27.9001 -12.0412 -1152.3876 -959.7342 -467.5205 -24.4069 -11.2515 15.8603 0 -901.3274018 2.69E-9 2.601E-5 15.8307587,-5.6090221,-10.2217365,-5.8894364,-2.0784023,-1.2546118 C01 [X(C18H19N1O2)] 0.7120611 -0.5761757 0.1396272 @ -0.000005191 -0.000004274 0.000005841 -0.000011202 -0.000008722 0.000028985 -0.000020211 -0.000050880 -0.000036236 0.000062502 0.000062734 -0.000019982 -0.000054664 -0.000037634 0.000009082 -0.000052285 -0.000019007 0.000028426 -0.000011059 0.000047767 -0.000033758 0.000001085 0.000036848 0.000011352 0.000013620 0.000047596 0.000002199 -0.000012967 -0.000048760 0.000010761 0.000000750 -0.000012367 -0.000026690 -0.000026004 0.000066689 -0.000010294 0.000025711 -0.000114135 0.000016684 -0.000009749 0.000007505 0.000091807 0.000046696 -0.000017716 0.000001218 -0.000020857 -0.000006351 0.000009666 0.000065091 0.000021084 -0.000001461 -0.000017697 0.000042338 0.000004811 -0.000020954 -0.000014771 -0.000015124 0.000027715 -0.000006113 -0.000014065 -0.000067035 -0.000010304 0.000005983 0.000000459 0.000002997 -0.000017528 0.000006570 0.000004372 -0.000011039 0.000009188 -0.000004863 0.000008974 0.000018036 0.000007799 0.000000185 0.000009415 -0.000001675 -0.000003822 0.000000515 0.000002801 -0.000010179 -0.000000047 0.000003705 0.000009162 0.000004779 -0.000012603 0.000010237 0.000005034 0.000007659 0.000000037 -0.000002066 0.000002162 -0.000017012 0.000024300 0.000000639 -0.000006356 0.000011756 -0.000001320 -0.000008945 -0.000009656 -0.000004664 0.000000793 -0.000003846 0.000000639 -0.000014806 0.000005939 0.000003064 -0.000003518 -0.000002243 -0.000007484 0.000006696 0.000008833 0.000010303 0.000006677 0.000002338 -0.000004018 -0.000007865 -0.000002596 0.000008960 -0.000010897 262.19809999999984 AuxInfo=1/0/N:11,14,19,15,16,17,21,10,7,6,8,12,9,20,13,5,18,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OONCC3CCC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s5;s7s8;s4;s6;s9s12;s3;s8;s9;s12;s1s13;s15s16;s2s18;s17s20;s6;s6;s7;s7;s10;s10;s11;s11;s11;s14;s14;s14;s15;s16;s17;s19;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000192371 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:11,14,19,15,16,17,21,10,7,6,8,12,9,20,13,5,18,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OONCC3CCC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s5;s7s8;s4;s6;s9s12;s3;s8;s9;s12;s1s13;s15s16;s2s18;s17s20;s6;s6;s7;s7;s10;s10;s11;s11;s11;s14;s14;s14;s15;s16;s17;s19;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15304.inp" -scrdir="/scratch/" chk=000192371-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 000192371 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 16 16 14 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 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 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 2 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 (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| 0.000120 0.000032 0.008111 0.001617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.119483e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1693.6194845069 248 580 248 75 75 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 40 40 40 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 0 262.19809999999984 AuxInfo=1/0/N:11,14,19,15,16,17,21,10,7,6,8,12,9,20,13,5,18,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OONCC3CCC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s5;s7s8;s4;s6;s9s12;s3;s8;s9;s12;s1s13;s15s16;s2s18;s17s20;s6;s6;s7;s7;s10;s10;s11;s11;s11;s14;s14;s14;s15;s16;s17;s19;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.611704 0.000000 6.668837 7.920548 0.000000 5.220340 6.450599 1.505480 0.000000 4.406290 6.182311 2.542944 1.549855 0.000000 5.010986 5.731949 2.505835 1.549451 2.498754 0.000000 7.213901 8.790588 1.487340 2.464943 2.888126 3.825320 0.000000 5.342598 7.399794 2.896128 2.581069 1.420871 3.746905 2.555094 0.000000 3.012202 4.943630 3.848753 2.577342 1.436570 2.876154 4.319540 2.476204 0.000000 6.814351 8.745261 2.526034 3.011266 2.574477 4.335457 1.548775 1.527854 3.889366 0.000000 5.349244 6.377908 2.480642 1.558759 2.540891 2.525876 3.028939 3.474970 3.272392 3.825987 0.000000 3.748933 4.215743 3.857409 2.536748 2.912920 1.517027 4.993801 4.322636 2.519488 5.283630 3.006148 0.000000 2.475996 3.703071 4.370968 2.925229 2.526748 2.536349 5.187129 3.832635 1.491328 5.100324 3.356435 1.435320 0.000000 7.276282 8.469028 1.482624 2.538344 3.270887 2.871566 2.453897 3.487937 4.435230 3.059823 3.829043 4.328863 4.934712 0.000000 5.224813 7.581299 4.304341 3.879613 2.452774 4.874588 3.860109 1.417815 2.841146 2.536525 4.670962 5.163643 4.332177 4.742107 0.000000 2.844575 5.252134 4.987735 3.878739 2.461787 4.253059 5.183856 2.837254 1.421759 4.364250 4.526722 3.809083 2.545309 5.467918 2.441346 0.000000 4.214643 3.758531 4.965374 3.758181 4.312282 2.537077 6.202007 5.726152 3.824566 6.637900 3.933302 1.408053 2.478688 5.366912 6.551784 5.003542 0.000000 1.403002 2.370456 5.772251 4.300523 3.835424 3.824173 6.544737 5.034869 2.574695 6.394174 4.468399 2.436796 1.422298 6.344847 5.278092 3.065688 2.814163 0.000000 4.143610 6.634068 5.170229 4.385383 2.835967 5.078547 5.001679 2.454926 2.460369 3.840466 5.100277 4.960943 3.835836 5.595489 1.407991 1.409601 6.252821 4.467912 0.000000 2.405919 1.420172 6.556086 5.109907 4.982350 4.318500 7.502680 6.284035 3.866257 7.551676 5.131430 2.801685 2.471873 7.083788 6.650245 4.475887 2.414337 1.421274 5.881345 0.000000 3.710015 2.504384 6.244536 4.920156 5.199223 3.846297 7.381836 6.596831 4.376275 7.680532 4.935526 2.459097 2.886116 6.693833 7.214769 5.295460 1.415418 2.465613 6.662722 1.401079 0.000000 5.871262 6.234754 2.729399 2.181513 3.468012 1.105726 4.157703 4.638652 3.938177 4.980810 2.754246 2.169229 3.442845 3.060515 5.862561 5.335514 2.649695 4.593535 6.151338 4.822052 4.057196 0.000000 5.345360 6.155813 2.741360 2.180624 2.748806 1.107984 4.057374 3.795941 3.107557 4.355435 3.490894 2.142530 2.958901 2.523212 4.824314 4.312241 3.096345 4.230925 5.037185 4.773168 4.343983 1.786045 0.000000 8.301116 9.828233 2.115573 3.413455 3.942408 4.616274 1.105932 3.497717 5.378494 2.195291 3.945253 5.912077 6.220103 2.641911 4.707949 6.216099 7.055950 7.598666 5.940512 8.512949 8.302070 4.782450 4.742783 0.000000 7.174137 8.715278 2.115780 2.680508 3.158111 4.158141 1.103419 2.944515 4.491691 2.184360 2.629206 5.148259 5.286499 3.392833 4.174359 5.365261 6.294333 6.550267 5.237112 7.480839 7.396010 4.425022 4.639859 1.773834 0.000000 7.391479 9.315809 2.921549 3.625179 3.196147 4.709836 2.186802 2.157652 4.431016 1.109498 4.692302 5.760133 5.638045 2.894711 2.900906 4.814390 7.103951 6.955627 4.198821 8.102610 8.190668 5.343957 4.470701 2.438627 3.081865 0.000000 7.345794 9.412271 3.464456 3.912336 3.379865 5.330657 2.191633 2.170345 4.583052 1.107636 4.434867 6.183699 5.871222 4.098783 2.732807 4.850932 7.539885 7.077650 4.102399 8.290795 8.515565 5.960353 5.429607 2.615746 2.439801 1.771523 0.000000 6.208330 6.899001 2.666955 2.183985 3.495359 2.786967 3.381782 4.398197 4.255769 4.498765 1.104379 3.435534 4.128775 3.943106 5.676003 5.570580 4.073854 5.195382 6.167243 5.626983 5.172443 2.556653 3.780055 4.074124 2.970501 5.284059 5.123849 0.000000 5.776197 7.067233 2.794867 2.220045 2.792421 3.504242 2.761505 3.319697 3.657063 3.490153 1.102651 3.983016 4.060003 4.256054 4.436731 4.693142 4.972585 5.113114 5.016394 5.913349 5.878962 3.792494 4.361439 3.668096 2.029681 4.497961 3.844330 1.792712 0.000000 4.523235 5.407367 3.449358 2.206447 2.807336 2.736997 4.033764 3.928982 3.029689 4.602705 1.102843 2.610879 2.785280 4.679888 4.916496 4.245192 3.390034 3.651591 5.047056 4.238573 4.156273 3.057497 3.771040 5.005470 3.618863 5.482220 5.175717 1.798333 1.776099 0.000000 6.941753 8.322204 2.201252 2.857181 3.057035 3.120200 2.893486 3.104018 4.086622 2.905418 4.338706 4.389399 4.756557 1.116580 4.145241 4.914301 5.530577 6.135016 4.940589 6.989668 6.757913 3.609819 2.486789 3.201075 3.907002 2.493536 3.976980 4.679840 4.733538 5.058128 0.000000 7.393865 8.262538 2.136101 2.873330 3.831679 2.625777 3.399573 4.346052 4.785884 4.113071 4.095493 4.094634 4.967202 1.102623 5.585511 5.930633 4.902870 6.317257 6.269062 6.855379 6.276424 2.530646 2.181476 3.575146 4.206157 3.973451 5.166151 4.019832 4.742813 4.841090 1.795547 0.000000 8.327445 9.562918 2.104575 3.458123 4.169166 3.928163 2.578037 4.111046 5.426959 3.282868 4.568441 5.407981 6.010820 1.105254 5.325278 6.383269 6.409997 7.427083 6.341478 8.175439 7.759033 3.974389 3.605947 2.281131 3.559493 2.938644 4.171054 4.566071 4.831633 5.524091 1.795823 1.776297 0.000000 6.219707 8.636125 4.924509 4.753918 3.443093 5.834825 4.211669 2.174852 3.938737 2.715831 5.514491 6.230781 5.429710 5.278252 1.097598 3.437437 7.626829 6.355545 2.178051 7.737489 8.311691 6.778428 5.730085 4.881858 4.544649 2.894578 2.557525 6.477458 5.140363 5.854209 4.654129 6.219561 5.675616 0.000000 2.124404 4.629835 5.959390 4.749842 3.450001 4.894304 6.243185 3.927725 2.174983 5.454650 5.292118 4.148424 2.760111 6.405365 3.428656 1.090483 5.134901 2.749463 2.170656 4.105420 5.138300 5.954229 4.952154 7.285464 6.386862 5.881374 5.919211 6.309366 5.524927 4.826266 5.834960 6.764328 7.363921 4.337322 0.000000 5.309627 4.667397 5.041380 4.073212 4.927168 2.731305 6.391991 6.310056 4.684762 7.027829 4.229113 2.165560 3.463020 5.337033 7.274903 5.943766 1.095091 3.909174 7.121530 3.409754 2.175656 2.398238 3.250249 7.124492 6.513605 7.440781 7.971545 4.088138 5.320838 3.868680 5.655822 4.692964 6.302318 8.318211 6.158133 0.000000 4.538109 7.108778 6.235026 5.481092 3.931749 6.136288 5.981142 3.447781 3.449589 4.712034 6.153783 5.928325 4.715186 6.602704 2.176192 2.172053 7.163762 5.127075 1.095785 6.531164 7.442715 7.219515 6.047556 6.872988 6.203170 4.981737 4.820078 7.232572 6.014380 6.046902 5.878340 7.289481 7.304988 2.512180 2.497056 8.076743 0.000000 4.585436 2.793901 7.136260 5.875877 6.264765 4.727104 8.327374 7.670903 5.472849 8.711677 5.805118 3.454438 3.982793 7.547298 8.310798 6.371996 2.191130 3.461974 7.748301 2.179887 1.096679 4.752583 5.205077 9.208002 8.320690 9.212869 9.557178 5.899856 6.767080 5.025209 7.668683 7.026418 8.586799 9.407520 6.156718 2.519634 8.506509 0.000000 0.996041 2.008357 7.556164 6.083086 5.367182 5.762020 8.146690 6.332646 3.986167 7.796184 6.105008 4.386682 3.272762 8.167267 6.201473 3.817710 4.574190 1.952205 5.080338 2.369576 3.769251 6.538256 6.121955 9.234775 8.066490 8.383135 8.318373 6.894166 6.558834 5.192930 7.859815 8.215236 9.232823 7.178307 3.007423 5.647265 5.379644 4.460400 0.000000 3.596454 0.985831 8.521202 7.079026 6.966354 6.239124 9.473092 8.237325 5.794566 9.533685 6.944299 4.735655 4.463239 9.046846 8.496212 6.196413 4.000932 3.231035 7.588513 2.009290 2.606723 6.602448 6.679929 10.483457 9.385404 10.100629 10.232403 7.342512 7.691244 5.967607 8.964029 8.742833 10.136320 9.562626 5.601049 4.748160 8.085102 2.483707 2.961852 0.000000 C18H19NO2 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 0 262.19809999999984 AuxInfo=1/0/N:11,14,19,15,16,17,21,10,7,6,8,12,9,20,13,5,18,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OONCC3CCC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s5;s7s8;s4;s6;s9s12;s3;s8;s9;s12;s1s13;s15s16;s2s18;s17s20;s6;s6;s7;s7;s10;s10;s11;s11;s11;s14;s14;s14;s15;s16;s17;s19;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5814034 0.2435705 0.1864341 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= 13530 NPrTT= 69133 LenC2= 12306 LenP2D= 40252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.90D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.992612956123 -901.091050653066 -0.098437696943 -901.292199892862 -0.201149239796 -901.310888886532 -0.018688993670 -901.325190441880 -0.014301555348 -901.327032945697 -0.001842503817 -901.327114531677 -0.000081585980 -901.327129558467 -0.000015026790 -901.327131465589 -0.000001907123 -901.327349271238 -0.000217805648 -901.327354479686 -0.000005208448 -901.327352466811 0.000002012874 -901.327354825255 -0.000002358444 -901.327354893490 -0.000000068235 -901.327354894138 -0.000000000648 -901.327354894291 -0.000000000153 -901.327354894273 0.000000000018 -901.327354894273 0.000000000000 -901.327354894 18 8.967833187179e+02 -5.486664855167e+03 1.994934697048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652532 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= 830000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 5.91D+02 1.58D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.08D+02 1.88D+00. 120 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.32D-01 5.39D-02. 120 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.33D-04 9.18D-04. 77 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 3.38D-08 1.39D-05. 10 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.80D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.63D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 569 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.477 17.881 225.868 -2.465 0.780 118.348 515.055 30.221 466.444 -7.902 5.057 198.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6692S 2017-10-19T03:25:12.000+02:00 -18.80948 -18.78637 -13.97985 -9.96875 -9.96538 -9.93501 -9.91459 -9.91306 -9.91055 -9.90926 -9.90644 -9.90317 -9.90243 -9.90092 -9.89914 -9.89280 -9.89106 -9.89087 -9.89054 -9.88373 -9.86954 -0.99029 -0.95820 -0.83742 -0.78783 -0.76319 -0.72788 -0.69887 -0.68498 -0.67527 -0.65136 -0.63967 -0.61341 -0.59313 -0.57487 -0.56662 -0.54073 -0.53936 -0.51962 -0.49059 -0.47228 -0.46144 -0.44216 -0.43693 -0.42380 -0.41183 -0.40897 -0.39666 -0.38773 -0.38273 -0.38118 -0.37595 -0.36200 -0.35500 -0.35089 -0.34469 -0.33602 -0.33227 -0.32475 -0.32224 -0.31937 -0.31431 -0.31065 -0.30735 -0.29612 -0.29505 -0.28970 -0.27370 -0.26967 -0.26555 -0.23679 -0.20249 -0.18797 -0.18262 -0.15187 -0.05769 -0.02400 -0.01656 0.00265 0.00992 0.06810 0.08462 0.09015 0.09457 0.10109 0.10560 0.11042 0.11907 0.12436 0.12958 0.13279 0.13886 0.14410 0.14635 0.14801 0.15259 0.15915 0.16633 0.17125 0.17284 0.18421 0.18495 0.18951 0.19685 0.20104 0.20173 0.21123 0.21527 0.22337 0.23635 0.23742 0.24099 0.24622 0.24775 0.25945 0.26367 0.27478 0.27667 0.28491 0.28745 0.29565 0.29919 0.31353 0.31654 0.32731 0.33796 0.34099 0.34592 0.35726 0.35841 0.36449 0.36781 0.37470 0.37707 0.37986 0.38510 0.38963 0.39249 0.39813 0.40430 0.41222 0.41835 0.41917 0.42207 0.42627 0.43517 0.44381 0.45073 0.45830 0.47226 0.47653 0.47838 0.48690 0.49286 0.49833 0.52034 0.52954 0.53124 0.54818 0.56615 0.57170 0.58290 0.58941 0.60369 0.60852 0.61444 0.62107 0.63363 0.64590 0.66138 0.66831 0.67977 0.68697 0.69676 0.70682 0.75492 0.76134 0.77944 0.78578 0.79964 0.81527 0.85309 0.86084 0.88176 0.89653 0.90292 0.92281 0.93265 0.94681 0.95313 0.96031 0.96742 0.97923 0.99308 0.99947 1.01193 1.02424 1.06714 1.08517 1.09336 1.10111 1.10884 1.11499 1.11852 1.13158 1.14607 1.15623 1.16276 1.18365 1.20646 1.21227 1.21912 1.24410 1.26007 1.26647 1.28363 1.31928 1.34715 1.35688 1.37657 1.41920 1.42877 1.48736 1.50217 1.61328 1.71065 1.77829 22.29804 22.46903 22.54559 22.57478 22.58226 22.60521 22.62964 22.63766 22.65366 22.67307 22.68310 22.70892 22.72319 22.74702 22.75939 22.77369 22.80602 22.84226 31.59048 41.49996 41.53852 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 O O N 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 -0.461472 -0.504374 -0.093956 0.213587 0.039635 -0.724178 -0.489205 0.343120 0.220035 -0.554917 -0.751937 0.453240 0.051699 -0.682702 -0.416540 -0.396375 -0.486594 0.024299 -0.271591 0.129510 -0.380416 0.243390 0.244102 0.221334 0.227892 0.233549 0.218615 0.233282 0.216609 0.240501 0.206667 0.244625 0.221826 0.232258 0.295288 0.243216 0.223355 0.222870 0.393559 0.376194 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 O O N C C C C C C C C C C C C C C C C C C -0.067914 -0.128180 -0.093956 0.213587 0.039635 -0.236686 -0.039979 0.343120 0.220035 -0.102753 -0.061545 0.453240 0.051699 -0.009583 -0.184282 -0.101087 -0.243378 0.024299 -0.048236 0.129510 -0.157546 0.00000 -6.85877660e-01 -6.04535393e-01 -1.51014368e-01 2.84476758e+02 1.78808935e+01 2.25868371e+02 -2.46528693e+00 7.80061638e-01 1.18348362e+02 -9.3070 -3.3773 0.0003 0.0005 0.0008 4.8751 50.2946 60.5177 84.6821 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.0273 60.4841 84.6095 139.3687 158.3363 174.1615 179.8271 184.2326 213.7784 244.7477 247.4293 273.7009 291.1119 320.9311 328.5504 339.0448 349.2396 353.3346 368.5844 416.0397 426.9806 444.1589 468.5572 476.3585 485.6500 530.7231 542.6630 548.8744 555.2109 567.1015 579.4481 611.9137 612.8576 639.1127 706.7128 733.1314 746.7723 761.4037 773.1708 782.1299 806.1526 811.0330 846.7792 890.3025 907.2686 919.6181 932.5469 944.0482 978.4450 984.5175 990.2185 998.5911 1030.9510 1050.1103 1079.3566 1091.8515 1096.1454 1118.8841 1124.0445 1135.2995 1152.4689 1154.8254 1178.6199 1188.3070 1199.0103 1233.9168 1239.6488 1245.4888 1260.2419 1263.8082 1272.2938 1289.0450 1303.3970 1316.7531 1331.8611 1352.1826 1363.1968 1376.5544 1404.1323 1429.4395 1433.3848 1447.6890 1450.4590 1457.7897 1459.6218 1471.0654 1476.3664 1481.8030 1488.4978 1490.0238 1497.9475 1585.3895 1594.5539 1597.8620 1625.5294 2884.4972 2963.6490 2973.8863 2991.7861 3004.3486 3017.5734 3027.1775 3042.2001 3066.9312 3079.1789 3093.6431 3095.9583 3110.6711 3123.4594 3142.3580 3148.7983 3196.8767 3479.5323 3633.0072 4.3091 3.7693 4.2154 2.5583 4.8186 3.7995 2.1951 1.6691 1.9918 1.1808 2.4569 1.6924 2.6698 3.3108 4.9910 5.8536 3.1621 4.1142 2.5710 3.2338 4.5680 3.1599 4.1995 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