Gaussian 09 GINC-KIMIK2035 CBGUSER 000239330 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.6250999999998 0 1 AuxInfo=1/0/N:11,9,10,20,21,18,7,8,17,12,14,19,16,13,15,1,6,5,2,4,3/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,12.3,13.3,15.3,20.1/rA:42ClOOO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s2s12;s3s13;s3s4s6;s6;s16;s16;s1s17;s18;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s2;s6;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24195.inp" -scrdir="/scratch/" chk=000239330.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239330 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 19 20 20 21 19 13 37 14 15 15 7 8 12 15 16 38 9 22 23 10 24 25 11 26 27 11 28 29 30 31 13 32 33 14 34 35 36 17 18 19 39 20 40 21 21 41 42 1.7289 1.4275 0.9885 1.4601 1.3853 1.2146 1.5018 1.5017 1.4964 1.3985 1.4286 1.0262 1.5374 1.1115 1.1115 1.5379 1.1112 1.1115 1.5335 1.1051 1.1084 1.5335 1.1085 1.1051 1.1064 1.1057 1.5478 1.1106 1.1117 1.5346 1.1152 1.1031 1.1106 1.4108 1.4067 1.3932 1.088 1.3951 1.0958 1.3953 1.3997 1.0917 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 7 7 8 15 15 16 5 5 5 9 9 22 5 5 5 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 5 5 5 13 13 32 2 2 2 12 12 14 3 3 3 13 13 35 3 3 4 6 6 17 16 16 19 16 16 20 1 1 17 18 18 21 19 19 20 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 37 15 8 12 12 16 38 38 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 12 14 34 14 34 34 13 35 36 35 36 36 4 6 6 17 18 18 19 39 39 20 40 40 17 21 21 21 41 41 20 42 42 112.1187 115.6862 110.9931 110.7764 110.7275 124.7436 117.4772 117.7602 109.7892 107.9345 112.6287 109.5581 109.907 106.9322 109.7342 112.658 107.8762 109.8919 109.4298 107.1596 111.0624 109.6277 109.4413 110.5483 109.6272 106.4201 111.1501 109.3942 109.6031 109.5964 110.5446 106.4343 109.9241 110.189 110.1803 110.2001 110.17 106.1158 108.6155 110.4223 114.3337 109.2602 108.6209 105.4705 107.5142 112.8076 102.568 110.4817 111.9941 111.2163 109.9192 109.5596 101.5686 113.3061 111.6551 110.1935 123.6827 107.0648 129.2316 116.95 122.3393 120.7104 117.8071 121.7149 120.478 119.4356 120.4495 120.1148 118.4032 118.8192 122.7776 121.0166 119.4308 119.5526 118.2528 120.8699 120.8774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 15 15 15 14 14 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 16 16 38 38 15 15 38 38 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 5 32 32 32 33 33 33 2 2 2 12 12 12 34 34 34 6 6 18 18 6 6 17 17 16 16 39 39 16 16 40 40 1 1 17 17 18 18 41 41 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 14 14 14 15 15 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 14 34 13 35 36 4 6 9 22 23 9 22 23 10 24 25 10 24 25 13 32 33 13 32 33 3 4 3 4 17 18 17 18 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 2 14 34 2 14 34 2 14 34 3 35 36 3 35 36 3 35 36 19 39 19 39 20 40 20 40 1 21 1 21 21 41 21 41 20 42 20 42 19 42 19 42 88.004 -34.0516 -153.7856 83.8351 -41.2882 -157.8174 4.057 -177.4716 -60.001 -179.3677 62.821 176.561 57.1943 -60.617 59.9067 -62.8762 179.0526 -176.6273 60.5898 -57.4813 -83.4538 156.7556 38.0202 152.9554 33.1647 -85.5706 -179.4544 -1.0966 2.1711 -179.4711 -179.5262 0.6779 -1.156 179.0482 57.4994 179.9567 -63.6749 175.8665 -61.6761 54.6923 -66.9162 55.5411 171.9095 -57.4051 63.7559 -179.8995 66.9995 -171.8395 -55.4949 -175.5918 -54.4308 61.9138 -55.091 66.5511 -176.6898 -177.0135 -55.3714 61.3877 65.974 -172.3839 -55.6248 55.0808 -66.5546 176.6858 -65.9616 172.4029 55.6433 177.0293 55.3939 -61.3657 179.0271 -57.4835 67.0926 -60.4604 63.029 -172.3949 54.1154 177.6049 -57.819 -62.7898 60.1553 -174.7139 176.841 -60.2139 64.9169 51.8217 174.7669 -60.1023 -179.7724 0.281 0.027 -179.9196 179.792 -0.3494 0.0037 179.8623 179.9681 -0.0193 -0.0845 179.9281 -0.0438 179.9343 -179.9028 0.0752 179.9935 0.0463 -0.0192 -179.9664 0.0512 179.9984 -179.9269 0.0203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74423 LenC2= 11582 LenP2D= 36015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.82D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00268 0.00485 0.00526 0.00586 0.00692 0.00794 0.01058 0.01322 0.01450 0.01520 0.01669 0.01791 0.01986 0.02057 0.02077 0.02113 0.02117 0.02121 0.02131 0.02147 0.02167 0.02900 0.03908 0.04040 0.04239 0.04390 0.04447 0.04773 0.04896 0.04990 0.05350 0.05447 0.05605 0.05744 0.05818 0.05975 0.06085 0.06652 0.07083 0.07517 0.07892 0.07961 0.07973 0.08465 0.08845 0.09102 0.09185 0.09419 0.11945 0.11963 0.12271 0.12667 0.13887 0.15047 0.15771 0.15870 0.15959 0.16000 0.16003 0.16015 0.16621 0.17651 0.18564 0.20187 0.20998 0.21505 0.21958 0.23108 0.23395 0.23783 0.24328 0.24992 0.25258 0.25928 0.27169 0.27507 0.28204 0.28345 0.28677 0.28981 0.30293 0.31149 0.31643 0.31754 0.32215 0.32413 0.32444 0.32454 0.32477 0.32626 0.32655 0.32756 0.32823 0.32874 0.33012 0.33076 0.33126 0.33137 0.33445 0.33616 0.34443 0.34617 0.35004 0.35031 0.36258 0.40813 0.41292 0.42644 0.43372 0.44624 0.44979 0.45620 0.45949 0.46406 0.47090 0.50768 0.51574 0.77981 0.89988 RFO step: Lambda=-8.14484843D-08. 1 2 3 0.00124913 0.00000123 0.00000000 0.00000064 0.00000021 0.00000021 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 3.44912 2.76040 1.89201 2.83498 2.63374 2.38906 2.81129 2.81195 2.79944 2.61229 2.68705 1.93267 2.91442 2.08827 2.12111 2.91405 2.12064 2.09045 2.92056 2.09202 2.09278 2.92084 2.09292 2.09206 2.09750 2.09076 2.92286 2.09160 2.10731 2.90885 2.10324 2.09077 2.08177 2.68585 2.68336 2.65296 2.06988 2.66575 2.06168 2.65987 2.67200 2.06938 2.06532 1.87224 2.05314 1.93889 1.96723 1.96021 2.23353 1.99874 2.05081 1.94049 1.90057 1.92989 1.91824 1.90491 1.86838 1.93969 1.93822 1.88961 1.90183 1.92164 1.87168 1.93241 1.90799 1.89974 1.93184 1.91239 1.87840 1.93320 1.89863 1.90826 1.91165 1.93215 1.87885 1.92083 1.90812 1.92977 1.90812 1.92951 1.86656 1.97524 1.89920 1.97356 1.87953 1.86798 1.86293 1.83187 1.97824 1.93478 1.91826 1.91931 1.88126 1.99451 1.89689 1.78898 1.92858 1.90505 1.94629 2.18080 1.89239 2.20998 2.03871 2.14877 2.09569 2.07456 2.11133 2.09730 2.07907 2.08964 2.11448 2.06555 2.07949 2.13814 2.12573 2.07904 2.07842 2.05317 2.10977 2.12024 2.88676 0.79329 -1.32492 1.19907 -0.96377 -3.02557 -0.13420 3.01180 -1.02957 3.13761 1.08938 3.03613 0.92012 -1.12811 1.02911 -1.09110 -3.14153 -3.03275 1.13023 -0.92020 -1.36468 2.82984 0.76307 2.71239 0.62373 -1.44305 3.09832 -0.03876 -0.02670 3.11940 -3.11106 0.03330 0.01354 -3.12529 0.98805 3.12078 -1.11509 3.09367 -1.05678 0.99053 -1.14544 0.98729 3.03461 -0.98789 1.11410 -3.12171 1.15345 -3.02774 -0.98036 -3.08151 -0.97951 1.06786 -0.94030 1.15572 -3.07698 -3.05902 -0.96300 1.08749 1.15529 -3.03188 -0.98139 0.94077 -1.15525 3.07760 -1.15346 3.03371 0.98337 3.06058 0.96456 -1.08578 3.05397 -1.09628 0.97207 -1.12931 1.00362 3.07197 0.86813 3.00107 -1.21376 -1.58866 0.55710 2.70346 2.65100 -1.48642 0.65994 0.55934 2.70510 -1.43173 -3.13980 0.00282 -0.00089 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0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00003 0.00135 0.00168 0.00164 -0.00029 -0.00024 -0.00018 -0.00054 -0.00061 -0.00005 0.00005 -0.00010 0.00055 0.00065 0.00050 0.00015 0.00021 0.00026 -0.00034 -0.00027 -0.00023 0.00027 0.00052 0.00053 0.00082 0.00106 0.00108 0.00041 0.00034 -0.00019 -0.00027 -0.00027 -0.00037 0.00035 0.00025 0.00006 0.00001 0.00000 0.00009 0.00004 0.00003 0.00010 0.00005 0.00004 -0.00022 -0.00031 -0.00024 -0.00036 -0.00045 -0.00039 -0.00027 -0.00036 -0.00029 -0.00001 0.00003 0.00002 0.00009 0.00013 0.00012 0.00009 0.00012 0.00011 0.00007 0.00005 -0.00001 0.00015 0.00013 0.00007 0.00011 0.00009 0.00003 0.00102 0.00072 0.00089 0.00078 0.00048 0.00064 0.00084 0.00054 0.00070 -0.00034 -0.00027 -0.00030 0.00001 0.00008 0.00005 -0.00029 -0.00023 -0.00025 -0.00004 0.00003 0.00006 0.00013 0.00002 -0.00003 -0.00008 -0.00013 -0.00001 0.00000 -0.00007 -0.00007 0.00005 0.00003 0.00009 0.00008 -0.00003 -0.00005 -0.00004 -0.00005 0.00001 0.00003 0.00003 0.00004 -0.00013 0.00008 0.00001 0.00005 -0.00006 0.00005 0.00012 0.00014 0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00009 0.00000 -0.00003 -0.00001 -0.00001 -0.00014 -0.00001 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00011 -0.00017 -0.00027 -0.00026 0.00013 -0.00008 -0.00004 0.00004 -0.00002 -0.00008 -0.00005 -0.00003 0.00014 -0.00001 -0.00018 -0.00001 0.00000 0.00013 0.00008 0.00003 -0.00010 0.00007 0.00001 0.00000 -0.00002 -0.00006 -0.00002 0.00008 -0.00009 0.00005 0.00004 -0.00003 0.00002 -0.00010 0.00006 0.00005 -0.00001 0.00003 0.00002 -0.00005 -0.00014 0.00004 0.00009 -0.00013 -0.00004 0.00004 -0.00014 0.00028 0.00000 0.00012 0.00001 -0.00014 -0.00012 0.00012 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00009 -0.00005 0.00004 -0.00009 0.00004 0.00000 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00167 0.00194 0.00194 -0.00030 -0.00024 -0.00019 -0.00054 -0.00053 -0.00003 0.00002 -0.00009 0.00068 0.00073 0.00061 0.00020 0.00033 0.00034 -0.00051 -0.00038 -0.00037 0.00134 0.00148 0.00137 0.00201 0.00214 0.00204 0.00055 0.00057 -0.00011 -0.00009 -0.00009 -0.00017 0.00058 0.00050 -0.00002 -0.00005 -0.00009 -0.00005 -0.00008 -0.00012 0.00007 0.00004 0.00000 -0.00027 -0.00043 -0.00034 -0.00050 -0.00066 -0.00058 -0.00033 -0.00049 -0.00041 0.00006 0.00013 0.00008 0.00015 0.00023 0.00017 0.00017 0.00024 0.00019 0.00009 0.00004 -0.00002 0.00021 0.00016 0.00010 0.00018 0.00013 0.00007 0.00113 0.00093 0.00102 0.00108 0.00088 0.00097 0.00114 0.00095 0.00103 -0.00052 -0.00051 -0.00049 -0.00024 -0.00023 -0.00022 -0.00050 -0.00049 -0.00047 0.00002 0.00008 0.00009 0.00016 -0.00003 -0.00013 -0.00011 -0.00021 0.00000 -0.00001 -0.00007 -0.00007 0.00004 0.00005 0.00015 0.00016 -0.00006 -0.00007 -0.00006 -0.00006 0.00004 0.00005 0.00003 0.00004 3.44899 2.76048 1.89202 2.83503 2.63368 2.38911 2.81141 2.81209 2.79946 2.61233 2.68702 1.93267 2.91443 2.08826 2.12113 2.91401 2.12062 2.09044 2.92055 2.09204 2.09276 2.92093 2.09292 2.09203 2.09749 2.09076 2.92272 2.09159 2.10730 2.90890 2.10324 2.09078 2.08177 2.68588 2.68340 2.65292 2.06988 2.66573 2.06166 2.65988 2.67198 2.06939 2.06530 1.87228 2.05304 1.93872 1.96696 1.95994 2.23366 1.99866 2.05076 1.94054 1.90055 1.92981 1.91819 1.90488 1.86852 1.93967 1.93804 1.88960 1.90183 1.92177 1.87176 1.93245 1.90789 1.89981 1.93186 1.91238 1.87838 1.93314 1.89860 1.90834 1.91156 1.93220 1.87889 1.92080 1.90814 1.92967 1.90819 1.92956 1.86655 1.97527 1.89922 1.97351 1.87939 1.86802 1.86303 1.83174 1.97821 1.93482 1.91812 1.91959 1.88125 1.99464 1.89690 1.78884 1.92846 1.90517 1.94630 2.18079 1.89239 2.21000 2.03868 2.14886 2.09564 2.07460 2.11124 2.09734 2.07907 2.08962 2.11449 2.06559 2.07946 2.13814 2.12576 2.07902 2.07841 2.05315 2.10977 2.12026 2.88843 0.79523 -1.32298 1.19877 -0.96402 -3.02576 -0.13474 3.01128 -1.02960 3.13763 1.08929 3.03681 0.92085 -1.12749 1.02931 -1.09077 -3.14119 -3.03326 1.12985 -0.92057 -1.36334 2.83132 0.76444 2.71440 0.62587 -1.44101 3.09888 -0.03819 -0.02681 3.11931 -3.11115 0.03313 0.01412 -3.12478 0.98802 3.12073 -1.11518 3.09362 -1.05687 0.99041 -1.14537 0.98733 3.03461 -0.98816 1.11368 -3.12205 1.15295 -3.02840 -0.98094 -3.08184 -0.98001 1.06745 -0.94025 1.15585 -3.07690 -3.05887 -0.96278 1.08766 1.15546 -3.03163 -0.98120 0.94086 -1.15521 3.07758 -1.15325 3.03386 0.98347 3.06076 0.96469 -1.08571 3.05510 -1.09535 0.97309 -1.12823 1.00450 3.07294 0.86927 3.00201 -1.21274 -1.58918 0.55659 2.70296 2.65076 -1.48665 0.65972 0.55884 2.70461 -1.43220 -3.13979 0.00290 -0.00080 -3.14130 3.14116 0.00107 0.00235 -3.13774 3.14098 -0.00095 -0.00170 3.13956 -0.00225 3.14097 3.13782 -0.00215 -3.14085 -0.00008 0.00107 -3.14134 0.00056 -3.14021 3.14053 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000013 0.005386 0.001249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.966960e-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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 19 20 20 21 19 13 37 14 15 15 7 8 12 15 16 38 9 22 23 10 24 25 11 26 27 11 28 29 30 31 13 32 33 14 34 35 36 17 18 19 39 20 40 21 21 41 42 1.8252 1.4607 1.0012 1.5002 1.3937 1.2642 1.4877 1.488 1.4814 1.3824 1.4219 1.0227 1.5422 1.1051 1.1224 1.542 1.1222 1.1062 1.5455 1.1071 1.1075 1.5456 1.1075 1.1071 1.1099 1.1064 1.5467 1.1068 1.1151 1.5393 1.113 1.1064 1.1016 1.4213 1.42 1.4039 1.0953 1.4107 1.091 1.4075 1.414 1.0951 1.0929 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 14 7 7 8 15 15 16 5 5 5 9 9 22 5 5 5 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 5 5 5 13 13 32 2 2 2 12 12 14 3 3 3 13 13 35 3 3 4 6 6 17 16 16 19 16 16 20 1 1 17 18 18 21 19 19 20 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 37 15 8 12 12 16 38 38 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 12 14 34 14 34 34 13 35 36 35 36 36 4 6 6 17 18 18 19 39 39 20 40 40 17 21 21 21 41 41 20 42 42 107.2714 117.6365 111.0901 112.7139 112.3115 127.9717 114.5194 117.5025 111.182 108.8944 110.5744 109.9072 109.1431 107.0504 111.1358 111.0517 108.2664 108.9671 110.102 107.2396 110.7191 109.3196 108.847 110.6865 109.5716 107.6246 110.7642 108.7832 109.3355 109.5292 110.704 107.6502 110.0552 109.3271 110.5676 109.3274 110.5527 106.9458 113.1729 108.816 113.0765 107.689 107.0274 106.7382 104.9586 113.3451 110.8549 109.908 109.9684 107.788 114.2773 108.6836 102.5009 110.4993 109.1515 111.5143 124.9508 108.426 126.6227 116.8096 123.1157 120.0745 118.8635 120.9703 120.1662 119.1219 119.7276 121.1505 118.3473 119.1462 122.5066 121.7953 119.1201 119.0846 117.6382 120.8808 121.481 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 15 15 15 14 14 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 16 16 38 38 15 15 38 38 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 5 32 32 32 33 33 33 2 2 2 12 12 12 34 34 34 6 6 18 18 6 6 17 17 16 16 39 39 16 16 40 40 1 1 17 17 18 18 41 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 13 14 14 14 15 15 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 14 34 13 35 36 4 6 9 22 23 9 22 23 10 24 25 10 24 25 13 32 33 13 32 33 3 4 3 4 17 18 17 18 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 2 14 34 2 14 34 2 14 34 3 35 36 3 35 36 3 35 36 19 39 19 39 20 40 20 40 1 21 1 21 21 41 21 41 20 42 20 42 19 42 19 165.399 45.4523 -75.9125 68.7019 -55.2202 -173.3526 -7.6893 172.5637 -58.9899 179.7717 62.4168 173.9575 52.7192 -64.6357 58.9638 -62.5151 -179.9964 -173.7636 64.7575 -52.7238 -78.1903 162.1382 43.7205 155.4086 35.7371 -82.6806 177.5209 -2.2208 -1.5298 178.7285 -178.2506 1.908 0.7757 -179.0657 56.6109 178.8074 -63.8899 177.2542 -60.5493 56.7534 -65.6289 56.5676 173.8703 -56.6021 63.8335 -178.8606 66.0878 -173.4766 -56.1706 -176.5575 -56.122 61.184 -53.8753 66.2179 -176.2978 -175.2691 -55.1759 62.3084 66.1931 -173.7137 -56.2293 53.9021 -66.1909 176.3334 -66.0884 173.8186 56.3428 175.3582 55.2651 -62.2106 174.9796 -62.8123 55.6957 -64.7049 57.5031 176.0112 49.7403 171.9484 -69.5436 -91.0237 31.9195 154.8967 151.8914 -85.1655 37.8117 32.0478 154.991 -82.0318 -179.8975 0.1615 -0.051 -179.9921 179.9768 0.0692 0.1405 -179.7671 179.9648 -0.0536 -0.0936 179.8879 -0.1309 179.9614 179.7753 -0.1324 -179.9541 -0.0003 0.0645 -179.9818 0.0297 -179.9238 179.9374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.6250999999998 AuxInfo=1/0/N:11,9,10,20,21,18,7,8,17,12,14,19,16,13,15,1,6,5,2,4,3/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,12.3,13.3,15.3,20.1/rA:42ClOOO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s2s12;s3s13;s3s4s6;s6;s16;s16;s1s17;s18;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s2;s6;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.777715 0.000000 7.293997 2.940806 0.000000 6.971070 2.783090 2.293619 0.000000 11.444533 3.708403 4.225737 5.361291 0.000000 5.104504 4.108923 2.238746 2.362087 6.401577 0.000000 11.870237 4.373040 4.914384 6.341644 1.501787 7.016015 0.000000 12.713434 4.823977 5.445145 6.316934 1.501682 7.619350 2.475135 0.000000 12.687101 5.770867 5.748525 7.427362 2.486468 7.899004 1.537446 2.930079 0.000000 13.491492 6.124927 6.215549 7.406744 2.485893 8.447928 2.928195 1.537872 2.511156 0.000000 13.870084 6.593379 6.719860 8.178158 2.935322 8.941853 2.531801 2.533452 1.533508 1.533471 0.000000 10.760847 2.400682 3.819014 4.425681 1.496424 5.766383 2.467588 2.466774 3.822240 3.821583 4.341807 0.000000 9.242032 1.427516 2.452257 3.271880 2.472570 4.288865 3.165456 3.762201 4.451165 4.899985 5.319347 1.547780 0.000000 8.696128 2.468039 1.460065 2.710259 2.907247 3.596024 3.860199 4.029690 4.770813 4.911519 5.552219 2.532368 1.534611 0.000000 6.423721 3.001563 1.385345 1.214573 5.252290 1.398479 6.046224 6.383833 7.016529 7.314439 7.928843 4.533077 3.150746 2.409234 0.000000 3.990461 5.018974 3.619530 2.989958 7.704342 1.428570 8.352228 8.882845 9.296555 9.783777 10.324740 6.933927 5.479876 4.887225 2.504735 0.000000 2.687318 6.220846 4.632231 4.378805 8.791426 2.420320 9.301893 10.036012 10.157632 10.844405 11.279927 8.112987 6.607393 6.015669 3.741684 1.410787 0.000000 4.508101 5.111616 4.322461 2.873560 8.103623 2.483849 8.901267 9.159184 9.961262 10.196636 10.872215 7.155901 5.831775 5.334680 2.978341 1.406683 2.448688 0.000000 1.728906 7.259421 5.927953 5.320924 10.054660 3.689567 10.602422 11.268609 11.508268 12.134516 12.612914 9.284210 7.802192 7.260128 4.901394 2.401074 1.393208 2.779198 0.000000 3.988626 6.364004 5.704489 4.210420 9.478785 3.745043 10.266680 10.518249 11.345242 11.577632 12.263273 8.485780 7.179484 6.727587 4.371470 2.419467 2.812772 1.395070 2.398915 0.000000 2.694757 7.353375 6.406721 5.288685 10.391522 4.235462 11.065516 11.516822 12.075530 12.497323 13.090555 9.480468 8.081286 7.596295 5.187682 2.807716 2.448003 2.432603 1.395302 1.399653 0.000000 11.018123 3.977708 4.362439 5.948787 2.125716 6.327970 1.111454 3.423852 2.177879 3.921761 3.491319 2.666924 2.805152 3.578377 5.504769 7.657121 8.514916 8.306176 9.821475 9.651694 10.359208 0.000000 12.566095 4.668945 5.746495 6.951773 2.185231 7.763688 1.111480 2.791472 2.182390 3.377551 2.837871 2.766649 3.698953 4.669446 6.765197 9.040372 10.016906 9.504608 11.276192 10.839435 11.677637 1.786139 0.000000 13.419630 5.122078 6.237322 6.927150 2.185255 8.349908 2.792172 1.111165 3.380376 2.182335 2.840155 2.765722 4.255103 4.819960 7.089028 9.566088 10.748353 9.762906 11.947371 11.094114 12.135300 3.797307 2.650051 0.000000 12.523829 4.789082 5.331306 5.903223 2.124926 7.425389 3.423419 1.111537 3.921440 2.176657 3.491386 2.667362 3.866213 3.883389 6.121413 8.617824 9.837525 8.772551 11.017116 10.104419 11.168880 4.236483 3.797830 1.788574 0.000000 13.125381 6.423449 6.457410 8.223105 3.444509 8.513329 2.174057 3.931796 1.105132 3.478798 2.182351 4.632095 5.167310 5.614912 7.736143 9.904150 10.676442 10.640183 12.032234 12.006826 12.667393 2.519464 2.485070 4.203594 4.970332 0.000000 12.103809 5.851930 5.266690 7.135724 2.758749 7.393820 2.174108 3.353642 1.108421 2.799979 2.173050 4.118007 4.449941 4.436587 6.605341 8.816616 9.609039 9.572896 10.982556 10.958159 11.621138 2.472915 3.093216 4.068276 4.153220 1.772695 0.000000 12.983594 6.217701 5.796010 7.113197 2.758055 8.004578 3.351966 2.173950 2.799455 1.108522 2.172697 4.117322 4.919420 4.594607 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0.62442 0.84485 0.90850 0.86750 0.11164 0.14666 0.14340 1.17428 0.81423 0.72400 0.61984 0.88002 0.88903 0.89710 0.09640 0.14490 0.16040 1.17428 0.81423 0.72396 0.61884 0.90170 0.88577 0.87819 0.13636 0.15197 0.10963 1.17428 0.81428 0.72438 0.60661 0.88349 0.91652 0.86465 0.14060 0.20659 0.06885 1.17437 0.81409 0.73429 0.63887 0.84116 0.87292 0.91051 0.06518 0.16952 0.16036 1.17444 0.81404 0.74806 0.51850 0.83218 0.79618 0.92341 0.04272 0.05461 0.19026 1.17441 0.81408 0.75016 0.61843 0.71671 0.94042 0.93623 0.05693 0.16286 0.19409 1.17443 0.81428 0.79963 0.12098 0.84407 0.80483 0.85151 0.08329 0.12644 0.09122 1.17440 0.81408 0.76889 0.28674 0.81993 0.83148 0.92274 -0.10121 0.10851 -0.14974 1.17427 0.81407 0.74364 0.53633 0.90211 0.84384 0.91140 0.07304 0.24078 0.21276 1.17430 0.81410 0.74922 0.54459 0.95134 0.80706 0.89030 0.07963 0.20679 0.14705 1.17439 0.81396 0.75710 0.58772 0.86930 0.85199 0.87407 -0.05120 0.19168 0.01600 1.17440 0.81409 0.75708 0.52151 0.92138 0.78948 0.90589 -0.05978 0.22079 0.14899 1.17433 0.81411 0.75082 0.50825 0.94951 0.81401 0.87554 0.17561 0.17912 0.01142 0.51670 0.27449 0.51401 0.29871 0.51465 0.30189 0.51597 0.27407 0.51477 0.28842 0.51196 0.28465 0.51187 0.28505 0.51490 0.28972 0.51435 0.29094 0.51603 0.26865 0.51331 0.28103 0.51198 0.26374 0.51425 0.25193 0.51111 0.26071 0.50599 0.23223 0.47641 0.16551 0.48660 0.17751 0.51448 0.22842 0.50441 0.19368 0.51667 0.24861 0.51420 0.22858 3.3139 -1.3087 -0.0712 3.5637 -126.6285 -137.6926 -126.4407 -2.6705 4.6643 -3.8392 3.6254 -7.4387 3.8133 -2.6705 4.6643 -3.8392 222.8225 38.4426 -29.4922 34.9904 51.4345 -60.7139 29.8046 22.7444 -9.4940 16.5417 -17033.0979 -730.3920 -1019.4836 -216.7112 352.8767 4.6976 147.4672 -61.7551 127.8634 -2984.3026 -2928.1044 -275.5903 -17.2418 -22.3683 -8.3742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.6250999999998 AuxInfo=1/0/N:11,9,10,20,21,18,7,8,17,12,14,19,16,13,15,1,6,5,2,4,3/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,12.3,13.3,15.3,20.1/rA:42ClOOO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s2s12;s3s13;s3s4s6;s6;s16;s16;s1s17;s18;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s2;s6;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.705453 0.000000 7.365056 3.348786 0.000000 7.116603 2.756599 2.357866 0.000000 11.327348 3.736174 4.158618 5.523306 0.000000 5.196540 4.726438 2.251957 2.365230 6.327567 0.000000 11.410749 4.383395 4.731419 6.093009 1.487668 6.686109 0.000000 12.659799 4.831830 5.401835 6.769247 1.488022 7.632167 2.453669 0.000000 11.856721 5.810441 5.496325 7.216785 2.499944 7.405974 1.542245 2.932007 0.000000 13.100133 6.166204 6.100658 7.813811 2.499379 8.296214 2.930848 1.542047 2.532964 0.000000 13.173219 6.630135 6.527519 8.263566 2.950528 8.590008 2.540390 2.541042 1.545492 1.545643 0.000000 11.014891 2.385882 3.832863 4.585761 1.481401 5.887053 2.471769 2.466271 3.833028 3.828794 4.363430 0.000000 9.531923 1.460738 2.553228 3.102900 2.527873 4.419684 3.194648 3.811241 4.500751 4.971064 5.384021 1.546710 0.000000 8.825354 2.507033 1.500207 2.833419 3.031648 3.650553 3.948012 4.153944 4.901117 5.073336 5.705170 2.526490 1.539296 0.000000 6.528709 3.382697 1.393716 1.264237 5.262483 1.382366 5.766792 6.547772 6.677305 7.383063 7.777678 4.641499 3.156089 2.476449 0.000000 4.107313 5.638495 3.639272 3.013566 7.654268 1.421924 7.949115 8.985390 8.709437 9.693550 9.945608 7.106778 5.587177 4.963318 2.520235 0.000000 2.781279 6.974732 4.630225 4.409230 8.651566 2.421768 8.849428 9.979809 9.431885 10.532205 10.704085 8.267367 6.780117 6.066525 3.748139 1.421291 0.000000 4.635710 5.569435 4.398103 2.934859 8.196373 2.498875 8.531943 9.523877 9.476000 10.405663 10.697946 7.416168 5.879785 5.481124 3.050094 1.419972 2.461529 0.000000 1.825194 8.015870 5.954682 5.385790 9.962343 3.708382 10.129604 11.309777 10.752705 11.905253 12.055266 9.497000 7.978379 7.349571 4.942873 2.432559 1.403884 2.810564 0.000000 4.101270 6.860296 5.787464 4.296373 9.584602 3.766424 9.865508 10.924681 10.797220 11.802794 12.056689 8.787911 7.251407 6.891660 4.455613 2.440482 2.818741 1.410655 2.413903 0.000000 2.795525 8.003760 6.475238 5.379327 10.414034 4.267400 10.620357 11.771724 11.406257 12.518444 12.707734 9.763301 8.218939 7.739981 5.265334 2.846970 2.464933 2.468013 1.407545 1.413959 0.000000 10.494315 3.998561 4.160687 5.422652 2.121094 5.905997 1.105064 3.404799 2.181810 3.932313 3.499615 2.659718 2.824388 3.652845 5.067647 7.099324 7.975728 7.676586 9.217479 8.971377 9.695706 0.000000 12.247847 4.648083 5.622051 6.692564 2.155613 7.522636 1.122444 2.743233 2.184890 3.352301 2.826006 2.786420 3.724310 4.747038 6.534098 8.722574 9.682844 9.180368 10.914920 10.486868 11.312462 1.791210 0.000000 13.470558 5.095949 6.224042 7.343399 2.161754 8.413064 2.751229 1.122192 3.358531 2.182227 2.827973 2.787597 4.291964 4.930862 7.265170 9.719021 10.771791 10.150936 12.066955 11.534072 12.448177 3.750315 2.562572 0.000000 12.712149 4.797720 5.373736 6.650595 2.114193 7.617186 3.400511 1.106219 3.930899 2.184994 3.502453 2.642764 3.916102 4.014436 6.487334 8.966808 10.001117 9.463084 11.325211 10.869791 11.752629 4.220479 3.740704 1.794116 0.000000 12.096057 6.442209 6.172577 7.807487 3.449127 7.902589 2.175728 3.927811 1.107052 3.501717 2.196111 4.638226 5.198992 5.728533 7.264767 9.131977 9.785051 9.898666 11.059862 11.164692 11.723054 2.514711 2.485551 4.166028 4.972682 0.000000 11.109947 5.915052 4.959931 6.919690 2.772112 6.803146 2.169898 3.351641 1.107453 2.821208 2.182129 4.107514 4.499061 4.570636 6.213940 8.129785 8.747535 9.021387 10.095185 10.335463 10.847999 2.483022 3.094681 4.049946 4.167056 1.787298 0.000000 12.488034 6.280008 5.651111 7.567835 2.769926 7.805349 3.348906 2.168949 2.819751 1.107524 2.181769 4.101851 4.989847 4.762052 7.000068 9.223052 9.976729 10.037162 11.369940 11.429260 12.064720 4.169054 4.043421 3.091898 2.481417 3.842657 2.656405 0.000000 14.131006 6.988624 7.082054 8.740564 3.448980 9.300249 3.927236 2.175773 3.501896 1.107070 2.196481 4.632954 5.890524 5.980997 8.357467 10.702561 11.555478 11.392104 12.932020 12.796298 13.535160 4.973869 4.159991 2.480161 2.522475 4.357372 3.843702 1.787662 0.000000 13.966558 6.891610 7.257555 8.793284 3.381991 9.320925 2.829022 2.829632 2.180827 2.180963 1.109950 4.615773 5.787992 6.342698 8.431578 10.644375 11.467247 11.301258 12.790968 12.651882 13.368427 3.836190 2.656682 2.658969 3.841654 2.497749 3.094255 3.094118 2.498729 0.000000 13.571418 7.632821 7.198778 9.089747 3.946283 9.195251 3.505065 3.505389 2.194096 2.194040 1.106385 5.398751 6.329136 6.501390 8.496391 10.556342 11.205991 11.406062 12.568541 12.750500 13.312730 4.347313 3.842173 3.842569 4.350016 2.560336 2.504780 2.504777 2.559889 1.780994 0.000000 11.452451 2.634340 4.186572 4.803670 2.115962 6.259791 3.396963 2.535193 4.608524 3.994571 4.859499 1.106828 2.158177 2.713157 4.958825 7.472798 8.676734 7.720930 9.898092 9.095950 10.120501 3.723715 3.669902 2.857679 2.241268 5.512447 4.834525 4.221365 4.616065 5.111651 5.868374 0.000000 11.592523 2.499493 4.665879 5.054469 2.175567 6.550046 2.667468 2.958888 4.160571 4.358721 4.680164 1.115138 2.155454 3.469166 5.290058 7.667515 8.869339 7.837235 10.031472 9.156681 10.195232 2.831529 2.529064 2.854151 3.288067 4.786385 4.663809 4.848592 5.081701 4.680362 5.770354 1.783126 0.000000 9.129070 2.128393 2.601359 3.293874 2.764412 4.232345 2.891149 4.216593 4.142507 5.184709 5.283944 2.192445 1.112985 2.157528 3.164738 5.360411 6.455788 5.740928 7.645860 7.071549 7.948142 2.172262 3.455029 4.670410 4.566910 4.652739 4.123671 5.213960 6.194777 5.689211 6.178224 3.086859 2.555206 0.000000 9.064024 2.605999 2.130289 2.791580 3.719071 3.939861 4.834935 4.596737 5.823286 5.620198 6.457979 2.992347 2.187770 1.106389 2.720704 5.137582 6.310424 5.494995 7.527189 6.879554 7.808550 4.648797 5.544440 5.332497 4.199654 6.709917 5.525850 5.299133 6.405221 7.062296 7.268835 2.771717 3.893868 3.053837 0.000000 9.318495 3.399631 2.044418 3.879828 2.536078 4.282978 3.532818 3.516819 4.215278 4.200942 4.897733 2.588197 2.166939 1.101623 3.317853 5.675138 6.627011 6.365432 7.974200 7.770144 8.507941 3.443332 4.462947 4.453085 3.402141 5.134917 3.775486 3.757000 5.114582 5.648141 5.607916 2.769889 3.664073 2.630802 1.825277 0.000000 8.856810 1.001209 3.016765 1.832283 4.489150 3.989712 5.105615 5.651445 6.458076 6.911057 7.374214 3.250483 2.001151 2.573515 2.676767 4.773773 6.148703 4.608071 7.130064 5.888253 7.057442 4.584429 5.475491 6.013673 5.569288 7.068063 6.429736 6.904568 7.770669 7.718937 8.329443 3.458704 3.475642 2.480403 2.557751 3.626600 0.000000 5.169749 5.277270 2.281407 3.215850 6.259775 1.022722 6.566187 7.527693 7.083173 8.009743 8.260166 6.057700 4.699579 3.774422 2.032323 2.100219 2.560911 3.394656 3.959706 4.540509 4.795299 5.819950 7.495370 8.388660 7.551389 7.569948 6.360599 7.423344 9.019714 9.071969 8.761113 6.466422 6.810860 4.444899 4.195757 4.154773 4.668721 0.000000 2.896957 7.334018 4.605055 4.925273 8.533648 2.646912 8.688818 9.826294 9.099588 10.224422 10.355649 8.335359 6.922830 6.095378 4.026764 2.195918 1.095335 3.459974 2.171656 3.913968 3.449925 7.848003 9.594450 10.681153 9.880279 9.438299 8.324128 9.595166 11.245614 11.182453 10.762064 8.774385 9.013605 6.553109 6.435766 6.484041 6.596861 2.338123 0.000000 5.726656 4.726683 4.158415 2.220312 7.675525 2.748623 8.087593 8.968042 9.162002 9.971876 10.325342 6.747934 5.243271 4.993375 2.766254 2.177840 3.447745 1.090991 3.901538 2.184590 3.458120 7.281892 8.656941 9.522891 8.870336 9.628876 8.808285 9.685666 10.925922 10.860259 11.109591 6.993710 7.099908 5.222551 4.911020 5.978847 3.738132 3.758297 4.360814 0.000000 4.963979 7.121987 6.515793 4.728124 10.136388 4.658312 10.439796 11.458217 11.470991 12.433798 12.711987 9.216726 7.708844 7.478175 5.136737 3.430534 3.913811 2.166245 3.407812 1.095070 2.168825 9.555969 10.979407 11.996169 11.378175 11.838673 11.084616 12.123388 13.407097 13.245378 13.461819 9.481585 9.493610 7.584139 7.383598 8.428662 6.142401 5.509911 5.009032 2.508024 0.000000 2.931788 8.989796 7.566591 6.395626 11.485974 5.360006 11.668766 12.849647 12.459175 13.605657 13.777269 10.811101 9.265312 8.819169 6.344360 3.939863 3.452087 3.461644 2.180542 2.192660 1.092919 10.727056 12.338214 13.510503 12.830636 12.746469 11.906746 13.156013 14.624475 14.427242 14.379678 11.165500 11.209101 8.985046 8.864957 9.598245 8.033985 5.866582 4.345906 4.367248 2.517136 0.000000 0.6604504 0.0793429 0.0734056 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= 235 235 235 235 235 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74423 LenC2= 11574 LenP2D= 35899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.49D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 235 235 235 235 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1377.71325242202 -1377.71655487487 -0.003302452844 -1378.03112079681 -0.314565921939 -1378.01308670517 0.018034091637 -1378.14554705444 -0.132460349270 -1378.15408634568 -0.008539291242 -1378.15465214041 -0.000565794728 -1378.15474577429 -0.000093633880 -1378.15475222914 -0.000006454846 -1378.15482649334 -0.000074264206 -1378.15482662055 -0.000000127209 -1378.15482681598 -0.000000195429 -1378.15482702969 -0.000000213705 -1378.15482705038 -0.000000020690 -1378.15482705151 -0.000000001134 -1378.15482705167 -0.000000000161 -1378.15482705169 -0.000000000024 -1378.15482705 17 1.373093715365e+03 -6.689733077777e+03 2.211277791119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30380794e+00 -5.14896278e-01 -2.80193223e-02 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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033178062 -0.011163756 0.028374115 -0.019352173 0.023711961 -0.005363244 -0.005792008 -0.006177836 0.011692315 -0.001598537 0.027368184 -0.058674092 0.012159283 0.015577593 -0.007557348 -0.004212259 0.006323196 -0.010244619 -0.009571525 -0.009653135 0.000322536 -0.007021411 -0.010204294 0.000972181 -0.001523336 -0.000093139 0.007124265 0.002531993 -0.002872408 -0.006066806 0.004739533 -0.003830266 0.002349146 -0.001002715 -0.012182652 0.008309687 0.012857162 -0.001111033 -0.000931169 0.012047335 -0.011468804 0.014072035 -0.013128215 -0.029654848 0.059606469 0.015758980 -0.006369585 0.008922270 0.004228976 0.001400470 -0.003488573 0.011229879 0.004867080 -0.011517835 0.015865746 0.004924978 -0.012718647 -0.003743857 0.003422247 -0.006071281 -0.006482590 0.003621026 -0.005972323 0.002835388 0.000083692 -0.002042931 0.002820389 0.003812110 -0.003076112 0.002244548 0.004764019 0.001553029 0.000379797 0.001531422 0.002726524 0.000599480 0.001525610 0.001321426 -0.000530697 0.000886885 -0.001677065 -0.001248196 0.001584761 0.000528801 0.001469076 0.000683558 -0.001358891 0.000063987 0.002561090 -0.000591346 0.000375260 -0.000854048 0.000325474 -0.000664350 -0.004020479 0.001868017 0.001451281 0.000558134 0.002832901 0.004393094 -0.007702479 -0.005456109 0.001666778 0.002827162 -0.002498819 0.002956294 0.008468454 -0.006627047 -0.001524956 -0.002639870 -0.001431435 0.002980655 0.001948803 -0.005122659 0.001339960 -0.002129072 0.003867695 -0.002202952 -0.001592114 0.003427132 -0.000527587 0.000994371 -0.001849624 -0.003689450 0.000273009 0.000141956 0.059606469 0.011174491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1378.17349697499 -1378.17356027070 -0.000063295705 -1378.17371656222 -0.000156291523 -1378.17371570685 0.000000855373 -1378.17371734618 -0.000001639328 -1378.17371737852 -0.000000032339 -1378.17371745603 -0.000000077512 -1378.17371746238 -0.000000006347 -1378.17371746261 -0.000000000232 -1378.17371746261 -0.000000000001 -1378.17371746 10 1.372407455948e+03 -6.653939625888e+03 2.193618031930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709255 -18.818741 -18.776081 -18.734319 -14.068202 -13.990047 -10.073436 -9.980778 -9.978388 -9.957506 -9.949825 -9.933280 -9.927040 -9.925063 -9.918137 -9.917514 -9.917372 -9.916421 -9.891884 -9.891374 -9.891331 -9.188280 -7.014071 -7.000287 -6.999965 -1.031442 -0.949208 -0.911235 -0.893219 -0.841052 -0.816283 -0.767648 -0.725943 -0.712408 -0.690249 -0.679336 -0.677747 -0.640021 -0.598541 -0.581084 -0.569321 -0.560029 -0.532669 -0.526209 -0.509709 -0.491218 -0.484947 -0.465914 -0.461648 -0.436395 -0.431569 -0.423640 -0.417027 -0.409870 -0.407558 -0.406507 -0.396858 -0.393050 -0.387234 -0.375797 -0.365556 -0.362343 -0.353468 -0.347773 -0.340051 -0.333167 -0.331063 -0.326550 -0.315129 -0.310497 -0.302253 -0.288996 -0.282456 -0.281195 -0.275585 -0.273536 -0.271451 -0.265649 -0.240832 -0.234661 -0.216174 -0.203607 -0.167677 -0.065777 -0.056546 -0.023438 -0.015297 0.028973 0.048106 0.072198 0.085039 0.091253 0.093643 0.098555 0.099586 0.104536 0.106494 0.112864 0.117746 0.126960 0.127409 0.131931 0.139090 0.143584 0.150385 0.152187 0.153852 0.164818 0.170549 0.176019 0.185419 0.188964 0.192369 0.197518 0.198503 0.202103 0.205049 0.208592 0.215472 0.221476 0.222111 0.239534 0.243890 0.250906 0.254561 0.258931 0.262700 0.267391 0.272943 0.283745 0.288222 0.293940 0.297591 0.302690 0.306421 0.316011 0.316684 0.327817 0.334240 0.342070 0.343629 0.348788 0.358799 0.364366 0.368011 0.375792 0.376383 0.381854 0.383541 0.390316 0.394358 0.398813 0.406028 0.408644 0.418781 0.428477 0.434001 0.445399 0.448918 0.460412 0.467107 0.475960 0.488355 0.493226 0.496866 0.505597 0.517657 0.536176 0.551255 0.562333 0.590909 0.594827 0.608506 0.611879 0.621360 0.634892 0.655309 0.662082 0.675280 0.685022 0.696093 0.716508 0.745173 0.764629 0.787103 0.802299 0.816987 0.821852 0.827963 0.840875 0.847269 0.873549 0.882026 0.899582 0.903651 0.912427 0.921124 0.943248 0.951137 0.956110 0.959575 0.984278 0.994123 1.002267 1.007625 1.020491 1.025109 1.059674 1.065981 1.083227 1.103261 1.114809 1.120594 1.127167 1.137450 1.148577 1.163821 1.171079 1.185272 1.196837 1.214680 1.244036 1.254442 1.266267 1.305368 1.350497 1.376362 1.399055 1.428311 1.457850 1.464563 1.575136 1.648073 1.691600 1.758986 5.868758 5.901453 5.903378 8.801706 22.257158 22.365175 22.466263 22.501657 22.510001 22.542404 22.581519 22.585753 22.611092 22.623481 22.655424 22.659535 22.670308 22.673401 22.754130 31.472808 31.548620 41.495948 41.516874 41.555336 217.703608 137.016887 29.116078 29.117341 29.117968 22.044410 22.049343 15.958849 15.957313 15.956621 15.957959 15.959491 15.953832 15.955781 15.955048 15.954478 15.958493 15.957025 15.958281 15.958723 15.957569 15.957732 21.398074 20.479029 20.497553 20.497560 2.404748 2.779180 2.426220 2.099032 1.713937 1.958788 2.267740 1.464972 1.652868 1.736265 1.625080 1.790041 1.674786 1.698474 1.504879 1.557726 1.436584 1.745190 1.569301 1.501258 1.203493 1.561288 1.374474 1.408251 1.431576 1.623614 1.543196 1.311989 1.372293 1.382535 1.610767 1.161077 1.671271 1.171390 1.184930 1.218270 1.250273 1.373897 1.469083 1.242154 1.588935 1.524727 2.118583 1.681090 1.391730 1.129247 2.043167 1.163883 1.641282 2.395276 1.449185 1.412018 2.258370 2.439771 1.600018 1.623898 2.207992 1.670234 1.813025 1.504035 2.660008 2.160826 2.131494 1.464820 1.698748 1.793800 1.255534 1.516485 1.238726 1.457006 1.207586 1.321554 1.375436 1.566878 1.320979 1.249555 1.321299 1.245647 1.576715 1.175604 1.401616 1.530935 1.755601 1.411521 1.558908 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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|41 H 1S|2S|42 H 1S|2S 0.74383 1.22402 0.97461 1.01036 1.08801 0.93016 1.79496 1.79628 1.79629 0.22790 0.22799 0.22816 0.82426 0.83906 0.83730 0.81476 0.84815 0.85577 1.13232 0.85950 0.94040 0.91831 1.07523 1.15421 1.21933 0.28700 0.42637 0.45141 1.13237 0.85935 0.94788 0.88784 0.98126 1.22235 1.22122 0.18540 0.42257 0.43472 1.13247 0.85926 0.96472 0.86897 1.28484 1.04354 1.06990 0.46227 0.28094 0.35201 1.15940 0.83089 0.82811 0.76359 0.99466 1.11498 0.89969 0.17352 0.29513 0.03885 1.15907 0.83119 0.82054 0.73959 0.97084 1.05356 1.11463 0.12896 0.27807 0.36773 1.17435 0.81420 0.73146 0.62778 0.93539 0.89035 0.79986 0.19355 0.14375 0.04773 1.17436 0.81421 0.73248 0.62328 0.81501 0.90242 0.90412 0.09491 0.14253 0.16107 1.17429 0.81424 0.72391 0.62376 0.87628 0.88942 0.89378 0.10179 0.14361 0.15350 1.17429 0.81423 0.72381 0.62263 0.91330 0.88362 0.86207 0.16405 0.15373 0.07862 1.17430 0.81429 0.72412 0.61373 0.87552 0.91002 0.86805 0.12650 0.19152 0.10065 1.17433 0.81412 0.73263 0.63736 0.85227 0.89194 0.88916 0.06128 0.18324 0.13873 1.17444 0.81406 0.74398 0.53252 0.87797 0.78645 0.88097 0.08906 0.05057 0.13603 1.17446 0.81407 0.75156 0.62837 0.73575 0.94196 0.89701 0.07102 0.15359 0.16379 1.17449 0.81430 0.80154 0.14080 0.82919 0.83175 0.81265 0.07051 0.08672 0.12125 1.17440 0.81412 0.76765 0.29818 0.80631 0.89925 0.86194 -0.08112 -0.08379 0.04305 1.17430 0.81409 0.74450 0.54903 0.89735 0.89302 0.85223 0.07932 0.21869 0.21402 1.17433 0.81411 0.75086 0.55243 0.93067 0.86459 0.83604 0.07177 0.15726 0.21065 1.17451 0.81398 0.75293 0.62690 0.87018 0.84926 0.81090 -0.04331 0.05076 0.13735 1.17442 0.81412 0.75757 0.52942 0.91051 0.87703 0.81353 -0.03502 0.16721 0.17736 1.17437 0.81413 0.75223 0.52639 0.94428 0.85373 0.82348 0.17427 0.05361 0.13811 0.51897 0.27205 0.51024 0.31208 0.51071 0.31454 0.51776 0.26995 0.51374 0.29168 0.51225 0.28532 0.51232 0.28651 0.51374 0.29244 0.51294 0.29581 0.51556 0.26957 0.51360 0.27687 0.50964 0.26536 0.51540 0.28234 0.50893 0.25891 0.50677 0.23646 0.46493 0.15930 0.48837 0.17203 0.51089 0.23459 0.50592 0.18754 0.51420 0.25050 0.51094 0.22965 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 Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.061870 -0.464086 -0.294962 -0.318935 -0.098810 -0.464199 -0.358424 -0.364386 -0.394570 -0.390367 -0.398689 -0.375075 -0.086042 -0.331581 0.316789 0.499999 -0.436564 -0.362716 -0.043448 -0.186143 -0.254599 0.208982 0.177683 0.174744 0.212289 0.194579 0.202430 0.201168 0.193824 0.191250 0.214870 0.209524 0.224997 0.202265 0.232159 0.256767 0.375765 0.339600 0.254526 0.306540 0.235302 0.259415 0.00000 6.37270043e-01 -7.45315247e-01 3.53488220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6198 -1.8944 0.8985 2.6495 -126.3416 -136.1007 -135.2613 -10.2059 6.8832 3.3422 6.2263 -3.5328 -2.6935 -10.2059 6.8832 3.3422 164.7687 62.9925 -19.1834 7.4828 88.2816 -46.2424 41.6197 17.1232 3.7332 17.5950 -16032.7155 -1088.8292 -1225.1429 -712.7018 422.6575 -254.0018 317.4074 159.4685 336.0398 -2906.8519 -2987.4048 -391.0405 102.9505 90.9035 -105.1860 0 -1378.1737175 9.241E-9 1.716E-5 4.6290881,-2.6265714,-2.0025167,-7.5878482,5.1175002,2.4848668 C01 [X(C15H21Cl1N2O3)] 0.63727 -0.7453152 0.3534882 @ 0.000019447 0.000017114 -0.000022907 -0.000028653 0.000010181 -0.000027103 -0.000008016 0.000000966 0.000002314 0.000026813 0.000015670 -0.000012671 -0.000044375 -0.000042137 -0.000016771 -0.000017438 0.000015930 0.000015051 -0.000006084 0.000034666 0.000025516 0.000051863 -0.000007390 -0.000020283 -0.000002150 -0.000022594 -0.000001738 0.000010351 0.000000253 -0.000034790 0.000008230 0.000013902 0.000009353 -0.000013635 0.000007572 -0.000007822 0.000075265 -0.000006419 0.000049495 0.000015038 0.000003909 0.000005727 0.000023877 -0.000033771 0.000018701 0.000024249 -0.000023940 -0.000013466 -0.000032154 -0.000004518 0.000006555 -0.000029892 0.000016497 -0.000010054 0.000001783 -0.000028410 0.000017756 0.000011937 -0.000011862 0.000007927 -0.000013266 0.000002987 0.000002234 -0.000007061 -0.000009024 -0.000003194 0.000004527 -0.000000577 -0.000000385 -0.000012483 0.000007146 0.000014937 -0.000002396 0.000008033 0.000001809 -0.000002740 0.000002991 0.000001806 0.000011874 0.000000256 -0.000000759 -0.000001620 0.000002049 -0.000001899 -0.000006940 0.000002101 0.000002474 -0.000002166 -0.000003432 0.000005932 -0.000005142 0.000002397 0.000001447 -0.000013449 0.000004067 -0.000002009 -0.000001315 -0.000007363 0.000006013 -0.000012743 -0.000002051 -0.000002753 0.000004808 0.000011224 -0.000006491 -0.000007863 -0.000008146 0.000000419 -0.000028206 0.000043052 -0.000008033 0.000001143 -0.000006805 -0.000008537 0.000007823 0.000001845 -0.000004083 -0.000002985 -0.000000276 0.000010127 -0.000000878 0.000000526 0.000000720 0.000004620 -0.000006619 -0.000000568 291.6250999999998 AuxInfo=1/0/N:11,9,10,20,21,18,7,8,17,12,14,19,16,13,15,1,6,5,2,4,3/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,12.3,13.3,15.3,20.1/rA:42ClOOO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s2s12;s3s13;s3s4s6;s6;s16;s16;s1s17;s18;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s2;s6;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000239330 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H21ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.6250999999998 0 1 AuxInfo=1/0/N:11,9,10,20,21,18,7,8,17,12,14,19,16,13,15,1,6,5,2,4,3/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,12.3,13.3,15.3,20.1/rA:42ClOOO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s2s12;s3s13;s3s4s6;s6;s16;s16;s1s17;s18;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s2;s6;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25374.inp" -scrdir="/scratch/" chk=000239330-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239330 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000077 0.076666 0.026221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.179070e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1709.7404634132 260 600 260 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.6250999999998 AuxInfo=1/0/N:11,9,10,20,21,18,7,8,17,12,14,19,16,13,15,1,6,5,2,4,3/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,12.3,13.3,15.3,20.1/rA:42ClOOO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s2s12;s3s13;s3s4s6;s6;s16;s16;s1s17;s18;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s2;s6;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.705452 0.000000 7.365056 3.348785 0.000000 7.116603 2.756599 2.357865 0.000000 11.327348 3.736174 4.158619 5.523307 0.000000 5.196540 4.726437 2.251958 2.365230 6.327567 0.000000 11.410749 4.383394 4.731419 6.093009 1.487668 6.686109 0.000000 12.659799 4.831830 5.401835 6.769246 1.488022 7.632167 2.453669 0.000000 11.856721 5.810441 5.496325 7.216785 2.499944 7.405974 1.542245 2.932006 0.000000 13.100133 6.166204 6.100658 7.813811 2.499378 8.296214 2.930848 1.542046 2.532963 0.000000 13.173219 6.630135 6.527520 8.263566 2.950528 8.590008 2.540391 2.541043 1.545492 1.545644 0.000000 11.014891 2.385882 3.832863 4.585761 1.481401 5.887052 2.471768 2.466271 3.833027 3.828793 4.363430 0.000000 9.531923 1.460738 2.553228 3.102900 2.527874 4.419684 3.194647 3.811241 4.500751 4.971064 5.384022 1.546710 0.000000 8.825354 2.507033 1.500207 2.833419 3.031648 3.650554 3.948012 4.153943 4.901116 5.073335 5.705170 2.526489 1.539296 0.000000 6.528709 3.382697 1.393716 1.264237 5.262484 1.382366 5.766792 6.547772 6.677305 7.383063 7.777679 4.641499 3.156089 2.476450 0.000000 4.107314 5.638495 3.639272 3.013565 7.654268 1.421923 7.949114 8.985389 8.709437 9.693550 9.945608 7.106777 5.587176 4.963318 2.520234 0.000000 2.781279 6.974732 4.630225 4.409230 8.651567 2.421768 8.849428 9.979809 9.431885 10.532206 10.704085 8.267367 6.780117 6.066526 3.748139 1.421292 0.000000 4.635709 5.569435 4.398103 2.934860 8.196373 2.498875 8.531943 9.523877 9.476000 10.405663 10.697946 7.416168 5.879785 5.481124 3.050094 1.419972 2.461529 0.000000 1.825194 8.015870 5.954682 5.385790 9.962343 3.708382 10.129604 11.309776 10.752705 11.905253 12.055266 9.497000 7.978379 7.349571 4.942873 2.432560 1.403884 2.810563 0.000000 4.101270 6.860295 5.787463 4.296372 9.584602 3.766423 9.865507 10.924681 10.797219 11.802793 12.056689 8.787910 7.251406 6.891660 4.455612 2.440482 2.818741 1.410654 2.413903 0.000000 2.795525 8.003760 6.475238 5.379327 10.414035 4.267400 10.620357 11.771724 11.406258 12.518445 12.707735 9.763302 8.218940 7.739982 5.265334 2.846970 2.464933 2.468013 1.407544 1.413960 0.000000 10.494315 3.998561 4.160687 5.422652 2.121094 5.905997 1.105064 3.404798 2.181809 3.932312 3.499614 2.659717 2.824388 3.652845 5.067647 7.099324 7.975729 7.676586 9.217479 8.971376 9.695707 0.000000 12.247847 4.648083 5.622050 6.692564 2.155613 7.522636 1.122444 2.743233 2.184890 3.352301 2.826006 2.786419 3.724310 4.747037 6.534098 8.722573 9.682845 9.180368 10.914920 10.486867 11.312463 1.791210 0.000000 13.470558 5.095949 6.224042 7.343399 2.161753 8.413064 2.751229 1.122193 3.358531 2.182227 2.827974 2.787597 4.291964 4.930862 7.265170 9.719021 10.771791 10.150936 12.066955 11.534072 12.448178 3.750315 2.562572 0.000000 12.712148 4.797719 5.373735 6.650595 2.114193 7.617186 3.400510 1.106220 3.930899 2.184994 3.502454 2.642764 3.916102 4.014435 6.487334 8.966808 10.001116 9.463084 11.325210 10.869790 11.752629 4.220478 3.740704 1.794117 0.000000 12.096058 6.442209 6.172577 7.807487 3.449127 7.902589 2.175728 3.927811 1.107052 3.501717 2.196111 4.638225 5.198992 5.728532 7.264767 9.131977 9.785051 9.898666 11.059862 11.164691 11.723054 2.514711 2.485551 4.166027 4.972682 0.000000 11.109947 5.915052 4.959932 6.919690 2.772112 6.803146 2.169898 3.351641 1.107453 2.821209 2.182130 4.107514 4.499062 4.570636 6.213940 8.129784 8.747535 9.021387 10.095185 10.335462 10.847999 2.483021 3.094680 4.049947 4.167056 1.787298 0.000000 12.488034 6.280008 5.651111 7.567835 2.769925 7.805349 3.348906 2.168949 2.819752 1.107525 2.181769 4.101851 4.989847 4.762051 7.000068 9.223051 9.976729 10.037162 11.369940 11.429259 12.064720 4.169054 4.043421 3.091899 2.481418 3.842658 2.656406 0.000000 14.131007 6.988624 7.082054 8.740565 3.448980 9.300249 3.927236 2.175773 3.501896 1.107071 2.196482 4.632954 5.890525 5.980997 8.357468 10.702561 11.555479 11.392104 12.932020 12.796298 13.535161 4.973869 4.159991 2.480162 2.522476 4.357373 3.843702 1.787663 0.000000 13.966559 6.891609 7.257555 8.793284 3.381991 9.320925 2.829022 2.829632 2.180826 2.180963 1.109950 4.615772 5.787992 6.342697 8.431578 10.644374 11.467248 11.301258 12.790968 12.651882 13.368428 3.836190 2.656682 2.658968 3.841654 2.497749 3.094256 3.094119 2.498729 0.000000 13.571418 7.632821 7.198778 9.089747 3.946283 9.195251 3.505065 3.505389 2.194096 2.194040 1.106385 5.398751 6.329136 6.501389 8.496391 10.556342 11.205991 11.406062 12.568540 12.750500 13.312730 4.347313 3.842173 3.842570 4.350016 2.560336 2.504780 2.504777 2.559889 1.780995 0.000000 11.452451 2.634340 4.186572 4.803670 2.115962 6.259791 3.396962 2.535193 4.608524 3.994571 4.859499 1.106828 2.158176 2.713157 4.958825 7.472797 8.676734 7.720930 9.898092 9.095950 10.120501 3.723714 3.669902 2.857680 2.241268 5.512447 4.834525 4.221365 4.616065 5.111651 5.868374 0.000000 11.592523 2.499493 4.665879 5.054469 2.175567 6.550046 2.667468 2.958889 4.160571 4.358721 4.680165 1.115139 2.155454 3.469166 5.290058 7.667515 8.869339 7.837236 10.031472 9.156681 10.195233 2.831529 2.529063 2.854151 3.288067 4.786385 4.663809 4.848593 5.081702 4.680361 5.770355 1.783126 0.000000 9.129071 2.128392 2.601359 3.293875 2.764412 4.232345 2.891148 4.216592 4.142507 5.184708 5.283944 2.192444 1.112985 2.157528 3.164739 5.360411 6.455789 5.740929 7.645861 7.071549 7.948143 2.172262 3.455028 4.670410 4.566909 4.652739 4.123671 5.213960 6.194778 5.689211 6.178224 3.086859 2.555205 0.000000 9.064025 2.605999 2.130290 2.791581 3.719071 3.939862 4.834935 4.596737 5.823285 5.620198 6.457979 2.992347 2.187770 1.106390 2.720705 5.137582 6.310424 5.494996 7.527189 6.879554 7.808551 4.648797 5.544440 5.332497 4.199653 6.709917 5.525850 5.299133 6.405221 7.062295 7.268835 2.771717 3.893868 3.053837 0.000000 9.318495 3.399631 2.044418 3.879828 2.536079 4.282979 3.532818 3.516819 4.215277 4.200942 4.897733 2.588197 2.166939 1.101622 3.317853 5.675137 6.627011 6.365432 7.974200 7.770143 8.507942 3.443332 4.462947 4.453085 3.402140 5.134916 3.775486 3.757000 5.114582 5.648140 5.607916 2.769889 3.664073 2.630802 1.825277 0.000000 8.856810 1.001209 3.016764 1.832282 4.489150 3.989711 5.105615 5.651445 6.458076 6.911057 7.374215 3.250484 2.001151 2.573515 2.676767 4.773772 6.148703 4.608072 7.130063 5.888252 7.057442 4.584430 5.475492 6.013673 5.569288 7.068064 6.429736 6.904568 7.770670 7.718937 8.329443 3.458704 3.475642 2.480404 2.557751 3.626600 0.000000 5.169749 5.277270 2.281407 3.215851 6.259776 1.022723 6.566187 7.527693 7.083173 8.009743 8.260166 6.057700 4.699579 3.774422 2.032323 2.100219 2.560911 3.394656 3.959706 4.540509 4.795299 5.819951 7.495370 8.388660 7.551389 7.569949 6.360599 7.423344 9.019714 9.071969 8.761113 6.466422 6.810860 4.444899 4.195758 4.154773 4.668722 0.000000 2.896957 7.334018 4.605056 4.925273 8.533649 2.646912 8.688818 9.826294 9.099589 10.224423 10.355650 8.335359 6.922831 6.095379 4.026764 2.195918 1.095334 3.459974 2.171656 3.913968 3.449924 7.848004 9.594450 10.681153 9.880279 9.438300 8.324129 9.595166 11.245615 11.182453 10.762064 8.774385 9.013606 6.553109 6.435767 6.484041 6.596861 2.338123 0.000000 5.726657 4.726682 4.158414 2.220312 7.675525 2.748623 8.087593 8.968041 9.162002 9.971876 10.325342 6.747934 5.243271 4.993375 2.766253 2.177840 3.447745 1.090992 3.901538 2.184590 3.458121 7.281892 8.656941 9.522891 8.870336 9.628875 8.808285 9.685666 10.925922 10.860259 11.109591 6.993709 7.099907 5.222551 4.911021 5.978847 3.738132 3.758298 4.360814 0.000000 4.963979 7.121987 6.515792 4.728124 10.136388 4.658312 10.439796 11.458217 11.470990 12.433797 12.711987 9.216726 7.708844 7.478175 5.136737 3.430534 3.913811 2.166245 3.407812 1.095070 2.168825 9.555969 10.979407 11.996169 11.378175 11.838672 11.084616 12.123388 13.407097 13.245378 13.461819 9.481584 9.493610 7.584139 7.383598 8.428662 6.142400 5.509911 5.009032 2.508024 0.000000 2.931788 8.989795 7.566590 6.395625 11.485974 5.360006 11.668765 12.849646 12.459175 13.605657 13.777269 10.811100 9.265311 8.819169 6.344359 3.939863 3.452086 3.461643 2.180542 2.192660 1.092918 10.727056 12.338213 13.510503 12.830635 12.746469 11.906745 13.156013 14.624475 14.427241 14.379677 11.165500 11.209100 8.985046 8.864958 9.598245 8.033984 5.866581 4.345905 4.367248 2.517136 0.000000 C15H21ClN2O3 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 0 291.6250999999998 AuxInfo=1/0/N:11,9,10,20,21,18,7,8,17,12,14,19,16,13,15,1,6,5,2,4,3/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,12.3,13.3,15.3,20.1/rA:42ClOOO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s2s12;s3s13;s3s4s6;s6;s16;s16;s1s17;s18;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s2;s6;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6604504 0.0793429 0.0734056 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= 14878 NPrTT= 74423 LenC2= 11574 LenP2D= 35899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.49D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 235 235 235 235 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1377.74526496086 -1377.69996850429 0.045296456572 -1378.02730935120 -0.327340846909 -1378.02086049791 0.006448853282 -1378.15259115752 -0.131730659602 -1378.17234855609 -0.019757398574 -1378.17319123597 -0.000842679877 -1378.17334910721 -0.000157871239 -1378.17336107530 -0.000011968098 -1378.17387749418 -0.000516418876 -1378.17387847892 -0.000000984740 -1378.17387839869 0.000000080235 -1378.17387930361 -0.000000904920 -1378.17387936986 -0.000000066253 -1378.17387937509 -0.000000005234 -1378.17387937600 -0.000000000903 -1378.17387937612 -0.000000000123 -1378.17387937616 -0.000000000036 -1378.17387938 18 1.372406700786e+03 -6.653938680551e+03 2.193617636976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541567. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 3.99D+02 1.24D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.10D+02 2.24D+00. 126 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 5.75D-01 8.71D-02. 126 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 4.00D-04 2.10D-03. 79 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 6.07D-08 2.83D-05. 8 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 4.52D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.24D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 593 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.799 11.325 192.459 15.769 -9.559 125.278 419.386 28.801 369.230 30.650 -33.999 205.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3358.300S Mon Feb 5 03:03:29 2018 -100.70925 -18.81874 -18.77609 -18.73432 -14.06820 -13.99009 -10.07344 -9.98078 -9.97839 -9.95750 -9.94983 -9.93328 -9.92704 -9.92506 -9.91814 -9.91753 -9.91739 -9.91644 -9.89189 -9.89139 -9.89134 -9.18827 -7.01406 -7.00028 -6.99996 -1.03144 -0.94921 -0.91124 -0.89322 -0.84107 -0.81628 -0.76765 -0.72596 -0.71241 -0.69025 -0.67933 -0.67775 -0.64002 -0.59854 -0.58108 -0.56932 -0.56003 -0.53267 -0.52621 -0.50971 -0.49122 -0.48495 -0.46593 -0.46165 -0.43642 -0.43157 -0.42364 -0.41704 -0.40987 -0.40756 -0.40651 -0.39686 -0.39305 -0.38723 -0.37579 -0.36556 -0.36234 -0.35346 -0.34777 -0.34004 -0.33317 -0.33107 -0.32655 -0.31513 -0.31050 -0.30225 -0.28900 -0.28245 -0.28120 -0.27559 -0.27354 -0.27145 -0.26565 -0.24084 -0.23466 -0.21617 -0.20361 -0.16769 -0.06578 -0.05655 -0.02344 -0.01530 0.02897 0.04811 0.07217 0.08504 0.09123 0.09363 0.09855 0.09958 0.10453 0.10649 0.11286 0.11773 0.12696 0.12739 0.13191 0.13910 0.14358 0.15036 0.15217 0.15384 0.16481 0.17055 0.17601 0.18542 0.18895 0.19234 0.19752 0.19848 0.20209 0.20501 0.20859 0.21547 0.22146 0.22210 0.23951 0.24386 0.25089 0.25454 0.25891 0.26269 0.26737 0.27290 0.28375 0.28819 0.29392 0.29758 0.30269 0.30641 0.31598 0.31665 0.32781 0.33422 0.34209 0.34364 0.34876 0.35876 0.36437 0.36800 0.37577 0.37638 0.38185 0.38353 0.39027 0.39435 0.39882 0.40603 0.40865 0.41878 0.42846 0.43397 0.44539 0.44889 0.46043 0.46711 0.47594 0.48835 0.49322 0.49685 0.50561 0.51765 0.53616 0.55124 0.56235 0.59091 0.59479 0.60850 0.61187 0.62132 0.63489 0.65531 0.66207 0.67525 0.68504 0.69609 0.71651 0.74516 0.76464 0.78708 0.80225 0.81698 0.82184 0.82796 0.84083 0.84719 0.87354 0.88203 0.89956 0.90362 0.91242 0.92111 0.94324 0.95114 0.95611 0.95957 0.98431 0.99413 1.00227 1.00761 1.02048 1.02508 1.05963 1.06597 1.08321 1.10325 1.11480 1.12057 1.12714 1.13743 1.14858 1.16379 1.17106 1.18525 1.19686 1.21466 1.24402 1.25443 1.26626 1.30536 1.35048 1.37636 1.39905 1.42831 1.45786 1.46457 1.57510 1.64805 1.69160 1.75898 5.86882 5.90144 5.90339 8.80173 22.25716 22.36517 22.46625 22.50165 22.51000 22.54240 22.58151 22.58574 22.61108 22.62348 22.65541 22.65953 22.67030 22.67339 22.75413 31.47281 31.54858 41.49595 41.51687 41.55533 217.70362 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 Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.061870 -0.464080 -0.294896 -0.318870 -0.099012 -0.464134 -0.358415 -0.364509 -0.394723 -0.390319 -0.398484 -0.375227 -0.086029 -0.331544 0.316649 0.499877 -0.436500 -0.362809 -0.043450 -0.186081 -0.254584 0.209028 0.177712 0.174839 0.212315 0.194587 0.202481 0.201198 0.193808 0.191224 0.214833 0.209548 0.225065 0.202277 0.232148 0.256796 0.375775 0.339606 0.254503 0.306603 0.235259 0.259405 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 Cl O O O N N C C C C C C C C C C C C C C C -0.061870 -0.088306 -0.294896 -0.318870 -0.099012 -0.124528 0.028325 0.022645 0.002346 0.004687 0.007573 0.059387 0.116248 0.157400 0.316649 0.499877 -0.181997 -0.056206 -0.043450 0.049177 0.004821 0.00000 -6.04878088e-01 7.80886649e-01 -3.33113412e-01 2.89799430e+02 1.13249638e+01 1.92459014e+02 1.57686682e+01 -9.55857893e+00 1.25278420e+02 -0.0016 -0.0004 0.0013 0.6536 4.1452 15.0995 20.5977 31.6266 34.6600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2507 29.0898 33.9456 40.8082 62.0577 81.5612 90.3667 118.0328 131.0805 146.8157 184.0337 222.7072 241.0242 248.6803 252.1054 266.0905 281.7068 311.4303 329.9043 358.8762 369.9398 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