Gaussian 09 GINC-KIMIK2035 CBGUSER 000100075 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.19529999999992 0 1 AuxInfo=1/0/N:18,15,19,17,14,16,9,5,10,13,11,7,6,4,12,3,8,1,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,17.3/rA:39NNCCCC3C3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1;s9s10;s2s8;s2s7;s6;s1;s12;s14s16;s11;s2;s3;s4;s5;s5;s9;s10;s10;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30568.inp" -scrdir="/scratch/" chk=000100075.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100075 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 14 14 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 1 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 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 2 2 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 12 13 14 14 15 15 15 16 16 17 18 18 18 19 19 19 3 10 15 12 13 19 4 5 20 6 9 21 7 22 23 8 14 8 13 12 11 24 11 25 26 18 16 27 17 28 29 30 31 17 32 33 34 35 36 37 38 39 1.4741 1.4706 1.4592 1.378 1.3805 1.4469 1.5899 1.5786 1.1014 1.5162 1.5089 1.0998 1.4902 1.0956 1.096 1.3986 1.4003 1.4083 1.3754 1.382 1.3441 1.0872 1.5122 1.0974 1.0976 1.4997 1.3954 1.0818 1.403 1.0871 1.0951 1.0958 1.0954 1.4055 1.084 1.0878 1.095 1.0948 1.0948 1.093 1.0929 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 10 12 12 13 1 1 1 4 4 5 3 3 3 6 6 9 3 3 3 7 7 22 4 4 8 5 5 8 6 6 7 4 4 11 1 1 1 11 11 25 9 9 10 2 2 8 2 2 7 6 6 17 1 1 1 29 29 30 12 12 17 14 14 16 11 11 11 34 34 35 2 2 2 37 37 38 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 15 15 13 19 19 4 5 20 5 20 20 6 9 21 9 21 21 7 22 23 22 23 23 8 14 14 8 13 13 7 12 12 11 24 24 11 25 26 25 26 26 10 18 18 8 16 16 7 27 27 17 28 28 29 30 31 30 31 31 17 32 32 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 112.7713 113.4855 111.3431 110.2839 125.4246 124.2914 107.6826 114.1133 107.7807 115.2018 105.2349 106.2195 110.9633 111.6197 107.5229 112.0967 107.1045 107.2477 110.6595 111.0566 109.8825 108.0403 109.5189 107.6082 118.1386 125.1385 116.7156 119.744 133.5307 106.7221 127.9527 122.6232 109.4202 122.2227 118.1637 119.6116 114.3372 107.8135 111.018 108.0455 108.3163 107.0255 121.5644 122.1047 116.3308 105.8234 132.8406 121.336 107.7496 121.044 131.2063 120.7141 120.027 119.2588 112.7063 110.245 110.7492 107.8867 108.4658 106.5534 116.6735 122.1551 121.1714 121.9356 119.0874 118.977 112.1526 110.3214 110.2257 107.7504 107.7277 108.5423 108.3463 108.3421 109.6436 110.7598 109.8527 109.8602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 15 15 15 3 3 3 15 15 15 3 3 3 10 10 10 13 13 19 19 12 12 19 19 12 12 12 13 13 13 1 1 1 5 5 5 20 20 20 1 1 1 4 4 4 20 20 20 3 3 9 9 21 21 3 3 6 6 21 21 3 3 22 22 23 23 4 4 14 14 4 4 8 8 5 5 13 13 5 5 8 8 6 6 7 7 4 4 24 24 1 1 25 25 26 26 9 9 9 10 10 10 2 2 8 8 6 6 28 28 12 12 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 3 3 3 3 3 3 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 13 13 13 13 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 14 14 14 14 8 8 8 8 13 13 13 13 12 12 12 12 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 4 5 20 4 5 20 11 25 26 11 25 26 29 30 31 29 30 31 8 16 8 16 7 27 7 27 37 38 39 37 38 39 6 9 21 6 9 21 6 9 21 7 22 23 7 22 23 7 22 23 8 14 8 14 8 14 11 24 11 24 11 24 8 13 8 13 8 13 7 12 7 12 17 28 17 28 6 12 6 12 2 27 2 27 2 16 2 16 10 18 10 18 9 18 9 18 9 18 34 35 36 34 35 36 17 32 17 32 16 33 16 33 14 33 14 33 62.937 -66.2866 176.0087 -169.2735 61.5029 -56.2018 -44.6981 -164.8596 78.2091 -173.6047 66.2338 -50.6975 -68.1003 171.2897 53.6144 60.4258 -60.1843 -177.8595 -0.1204 179.8614 179.8657 -0.1525 -0.0522 179.8788 179.9615 -0.1075 -60.0358 60.1869 -179.9211 119.9485 -119.8288 0.0631 -174.2747 -48.4603 68.9008 -45.6701 80.1444 -162.4945 70.9527 -163.2329 -45.8718 170.7014 50.7134 -68.2291 45.361 -74.627 166.4305 -70.7018 169.3102 50.3677 23.0732 -157.9378 -102.4748 76.5143 140.1542 -40.8568 17.8613 -162.6571 143.0489 -37.4696 -99.6657 79.8158 -22.889 157.8634 98.89 -80.3576 -144.1736 36.5788 -1.1632 179.6402 179.7623 0.5657 -179.4113 0.6419 -0.4093 179.6439 1.0064 -179.7111 -179.5632 -0.2806 179.5181 -0.4034 0.2002 -179.7212 179.574 -0.4104 0.2457 -179.7387 1.4894 -178.5943 -177.9848 1.9315 10.7345 -169.1864 130.7665 -49.1544 -113.6244 66.4547 0.8291 -119.2894 120.8533 -179.2505 60.631 -59.2262 -179.9034 0.0919 0.0761 -179.9286 0.1057 -179.9018 -179.947 0.0454 0.0701 -179.9223 -179.9252 0.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10913 LenP2D= 35839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00440 0.00735 0.00803 0.00908 0.00982 0.01064 0.01153 0.01280 0.01356 0.01484 0.01632 0.01650 0.01659 0.01838 0.02032 0.02053 0.02069 0.02088 0.02104 0.02126 0.02238 0.02834 0.03289 0.03794 0.04403 0.04684 0.05147 0.05389 0.05755 0.05917 0.06633 0.06722 0.07014 0.07119 0.07192 0.07396 0.07545 0.07611 0.08293 0.09007 0.09939 0.10522 0.11461 0.14077 0.15622 0.15931 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16053 0.16097 0.16135 0.16342 0.18085 0.18366 0.20245 0.22151 0.22644 0.23149 0.23600 0.24451 0.24714 0.24909 0.24997 0.25065 0.26738 0.29130 0.30154 0.30308 0.31662 0.32506 0.33163 0.33525 0.33561 0.33825 0.33976 0.34124 0.34151 0.34175 0.34199 0.34213 0.34263 0.34268 0.34353 0.34448 0.34481 0.34532 0.34975 0.35082 0.35141 0.35452 0.35566 0.35877 0.36117 0.36790 0.39641 0.40977 0.41600 0.44139 0.44739 0.45062 0.46416 0.46741 0.49573 0.51394 0.54483 RFO step: Lambda=-3.41403341D-07. 1 2 0.00103303 0.00000081 0.00000220 0.00000217 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.80466 2.79072 2.77835 2.65022 2.68298 2.76293 2.96297 2.98164 2.09496 2.88666 2.88737 2.09810 2.85052 2.09560 2.09089 2.66490 2.66273 2.71541 2.63362 2.69719 2.56763 2.07572 2.87137 2.09978 2.12705 2.86366 2.67484 2.05859 2.70445 2.07280 2.11539 2.09093 2.08773 2.67346 2.07013 2.07184 2.08514 2.09464 2.09527 2.09082 2.09079 2.08216 2.00159 2.01248 1.96657 1.89534 2.18814 2.19969 1.87589 1.98697 1.86796 1.98818 1.86953 1.86835 1.95364 1.91716 1.85219 1.95795 1.89680 1.88151 1.91632 1.89479 1.90736 1.92034 1.95449 1.86913 2.03605 2.20794 2.03919 2.06761 2.36469 1.85065 2.23154 2.14524 1.90628 2.14779 2.04048 2.09492 1.98158 1.88491 1.96024 1.90489 1.88814 1.83812 2.11313 2.14860 2.02138 1.85923 2.32332 2.10064 1.91326 2.09216 2.27776 2.10453 2.09955 2.07907 1.99417 1.91106 1.91352 1.87371 1.88483 1.88316 2.03777 2.13973 2.10568 2.13888 2.07176 2.07251 1.94449 1.94351 1.94296 1.88466 1.88351 1.86121 1.93963 1.93979 1.91046 1.89294 1.88957 1.89009 1.10806 -1.11107 3.11136 -2.84748 1.21657 -0.84418 -0.71356 -2.82836 1.43560 -3.06239 1.10600 -0.91322 -1.26188 2.91924 0.85637 1.08177 -1.02030 -3.08316 -0.00186 3.13845 -3.13662 0.00368 0.00540 -3.14072 3.14011 -0.00601 -1.06293 1.04700 3.13400 2.08666 -2.08659 0.00040 -3.09021 -0.90307 1.12630 -0.87179 1.31535 -2.93847 1.19072 -2.90533 -0.87596 3.04577 0.94578 -1.08730 0.88631 -1.21369 3.03642 -1.17688 3.00631 0.97324 0.41958 -2.72298 -1.74490 1.39573 2.45956 -0.68300 0.40048 -2.74339 2.58515 -0.55872 -1.61034 1.52897 -0.46993 2.69878 1.61449 -1.49997 -2.59207 0.57664 -0.00896 -3.13186 3.13350 0.01060 -3.13845 0.01198 0.00217 -3.13059 0.04181 -3.11639 -3.11956 0.00541 3.11022 -0.02622 -0.00656 3.14019 3.12377 -0.01673 -0.00220 3.14048 -0.00477 -3.13374 3.13917 0.01020 0.13416 -3.01919 2.23772 -0.91562 -2.05407 1.07577 0.02955 -2.07571 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0.00152 0.00149 0.00094 0.00101 0.00000 0.00007 -0.00015 0.00010 -0.00056 -0.00031 0.00020 -0.00005 0.00013 -0.00012 -0.00047 -0.00011 -0.00018 0.00004 -0.00002 0.00023 0.00015 0.00010 0.00003 -0.00001 -0.00023 0.00011 0.00002 0.00001 0.00002 -0.00005 0.00006 -0.00014 0.00017 0.00002 0.00000 0.00002 0.00012 -0.00002 0.00002 0.00006 0.00002 -0.00002 0.00000 0.00005 0.00002 0.00008 0.00006 0.00004 0.00001 0.00000 0.00006 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00013 0.00018 0.00013 -0.00004 0.00005 -0.00001 0.00022 -0.00007 0.00028 -0.00004 -0.00042 0.00002 -0.00009 0.00017 -0.00002 0.00009 -0.00023 0.00008 0.00026 -0.00019 -0.00007 0.00004 -0.00011 0.00007 0.00035 -0.00025 -0.00010 0.00001 0.00006 -0.00008 -0.00018 0.00006 0.00010 -0.00006 0.00003 0.00002 -0.00005 0.00014 -0.00003 -0.00018 0.00012 -0.00001 0.00006 0.00006 -0.00011 -0.00002 -0.00002 0.00004 0.00004 0.00010 -0.00014 0.00006 -0.00011 0.00005 0.00004 0.00014 0.00002 -0.00002 -0.00003 -0.00016 -0.00008 -0.00003 0.00011 0.00001 0.00001 -0.00002 -0.00001 -0.00011 0.00004 -0.00003 -0.00002 0.00013 -0.00015 0.00005 -0.00006 0.00003 0.00005 0.00008 -0.00034 -0.00041 -0.00058 0.00021 0.00014 -0.00003 -0.00001 0.00015 0.00009 -0.00057 -0.00041 -0.00047 -0.00012 -0.00022 -0.00012 0.00041 0.00031 0.00041 0.00145 0.00035 0.00093 -0.00018 -0.00211 -0.00091 -0.00158 -0.00038 -0.00014 -0.00017 -0.00007 -0.00075 -0.00078 -0.00069 0.00037 0.00054 0.00072 0.00042 0.00059 0.00076 0.00015 0.00032 0.00049 -0.00016 -0.00025 -0.00018 -0.00037 -0.00045 -0.00039 0.00016 0.00007 0.00014 0.00003 0.00055 -0.00019 0.00033 -0.00019 0.00032 -0.00055 -0.00098 -0.00048 -0.00091 -0.00067 -0.00110 0.00012 0.00018 0.00007 0.00013 0.00011 0.00017 -0.00027 0.00089 -0.00074 0.00043 -0.00069 -0.00031 -0.00018 0.00021 0.00015 -0.00089 0.00011 -0.00093 0.00178 0.00041 0.00184 0.00048 -0.00131 -0.00037 -0.00033 0.00061 0.00016 -0.00019 0.00060 0.00025 0.00008 0.00040 0.00010 0.00043 0.00006 0.00039 0.00135 0.00147 0.00135 0.00102 0.00114 0.00102 0.00126 0.00110 0.00004 -0.00013 -0.00014 0.00026 -0.00052 -0.00013 0.00021 -0.00019 0.00037 -0.00003 2.80419 2.79061 2.77817 2.65027 2.68296 2.76317 2.96312 2.98175 2.09499 2.88665 2.88713 2.09821 2.85054 2.09561 2.09091 2.66485 2.66279 2.71527 2.63379 2.69721 2.56763 2.07574 2.87149 2.09976 2.12707 2.86371 2.67486 2.05857 2.70445 2.07286 2.11541 2.09101 2.08780 2.67351 2.07014 2.07185 2.08521 2.09465 2.09526 2.09080 2.09081 2.08215 2.00172 2.01266 1.96670 1.89530 2.18819 2.19968 1.87611 1.98690 1.86824 1.98815 1.86911 1.86838 1.95355 1.91733 1.85217 1.95804 1.89657 1.88159 1.91658 1.89460 1.90729 1.92038 1.95438 1.86919 2.03640 2.20769 2.03909 2.06762 2.36475 1.85057 2.23136 2.14530 1.90639 2.14773 2.04050 2.09495 1.98153 1.88505 1.96021 1.90471 1.88826 1.83811 2.11320 2.14866 2.02127 1.85921 2.32330 2.10068 1.91330 2.09226 2.27762 2.10459 2.09944 2.07911 1.99421 1.91120 1.91354 1.87370 1.88480 1.88300 2.03769 2.13970 2.10578 2.13889 2.07177 2.07249 1.94448 1.94340 1.94300 1.88463 1.88349 1.86134 1.93948 1.93984 1.91040 1.89297 1.88962 1.89017 1.10772 -1.11148 3.11078 -2.84727 1.21671 -0.84422 -0.71357 -2.82821 1.43569 -3.06295 1.10559 -0.91369 -1.26200 2.91901 0.85625 1.08218 -1.01999 -3.08275 -0.00041 3.13880 -3.13570 0.00350 0.00329 3.14156 3.13853 -0.00639 -1.06307 1.04683 3.13392 2.08591 -2.08737 -0.00028 -3.08984 -0.90253 1.12701 -0.87138 1.31594 -2.93770 1.19086 -2.90500 -0.87546 3.04561 0.94553 -1.08747 0.88594 -1.21414 3.03604 -1.17672 3.00638 0.97338 0.41962 -2.72243 -1.74509 1.39605 2.45937 -0.68268 0.39993 -2.74438 2.58467 -0.55963 -1.61101 1.52787 -0.46982 2.69897 1.61456 -1.49984 -2.59197 0.57682 -0.00923 -3.13097 3.13277 0.01103 -3.13914 0.01167 0.00200 -3.13038 0.04197 -3.11728 -3.11946 0.00448 3.11200 -0.02580 -0.00472 3.14066 3.12246 -0.01711 -0.00252 3.14109 -0.00462 -3.13393 3.13977 0.01045 0.13424 -3.01878 2.23782 -0.91520 -2.05401 1.07616 0.03091 -2.07424 2.13432 -3.09900 1.07904 -0.99559 -3.12977 0.00642 0.00917 -3.13783 -0.00944 3.14088 3.12304 -0.00982 0.00360 3.13646 -3.13270 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000022 0.005125 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.707693e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 12 13 14 14 15 15 15 16 16 17 18 18 18 19 19 19 3 10 15 12 13 19 4 5 20 6 9 21 7 22 23 8 14 8 13 12 11 24 11 25 26 18 16 27 17 28 29 30 31 17 32 33 34 35 36 37 38 39 1.4842 1.4768 1.4702 1.4024 1.4198 1.4621 1.5679 1.5778 1.1086 1.5276 1.5279 1.1103 1.5084 1.1089 1.1065 1.4102 1.4091 1.4369 1.3937 1.4273 1.3587 1.0984 1.5195 1.1112 1.1256 1.5154 1.4155 1.0894 1.4311 1.0969 1.1194 1.1065 1.1048 1.4147 1.0955 1.0964 1.1034 1.1084 1.1088 1.1064 1.1064 1.1018 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 10 12 12 13 1 1 1 4 4 5 3 3 3 6 6 9 3 3 3 7 7 22 4 4 8 5 5 8 6 6 7 4 4 11 1 1 1 11 11 25 9 9 10 2 2 8 2 2 7 6 6 17 1 1 1 29 29 30 12 12 17 14 14 16 11 11 11 34 34 35 2 2 2 37 37 38 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 15 15 13 19 19 4 5 20 5 20 20 6 9 21 9 21 21 7 22 23 22 23 23 8 14 14 8 13 13 7 12 12 11 24 24 11 25 26 25 26 26 10 18 18 8 16 16 7 27 27 17 28 28 29 30 31 30 31 31 17 32 32 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 114.6826 115.3064 112.6762 108.5948 125.3713 126.0327 107.4806 113.845 107.0264 113.9145 107.1161 107.0487 111.9353 109.8449 106.1225 112.1822 108.6789 107.8024 109.7972 108.5637 109.2839 110.0272 111.9839 107.0931 116.657 126.5059 116.8371 118.4654 135.4867 106.0344 127.8578 122.9132 109.222 123.059 116.9106 120.0302 113.5359 107.9974 112.3135 109.142 108.1823 105.3164 121.0737 123.1059 115.8168 106.5258 133.1162 120.3579 109.6216 119.8719 130.5059 120.5807 120.2956 119.1218 114.2575 109.4956 109.6365 107.3559 107.9929 107.8971 116.7555 122.5974 120.6465 122.549 118.7034 118.746 111.4108 111.3548 111.3236 107.9831 107.9169 106.6397 111.1324 111.1415 109.4612 108.4577 108.2643 108.2939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 15 15 15 3 3 3 15 15 15 3 3 3 10 10 10 13 13 19 19 12 12 19 19 12 12 12 13 13 13 1 1 1 5 5 5 20 20 20 1 1 1 4 4 4 20 20 20 3 3 9 9 21 21 3 3 6 6 21 21 3 3 22 22 23 23 4 4 14 14 4 4 8 8 5 5 13 13 5 5 8 8 6 6 7 7 4 4 24 24 1 1 25 25 26 26 9 9 9 10 10 10 2 2 8 8 6 6 28 28 12 12 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 3 3 3 3 3 3 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 13 13 13 13 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 14 14 14 14 8 8 8 8 13 13 13 13 12 12 12 12 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 4 5 20 4 5 20 11 25 26 11 25 26 29 30 31 29 30 31 8 16 8 16 7 27 7 27 37 38 39 37 38 39 6 9 21 6 9 21 6 9 21 7 22 23 7 22 23 7 22 23 8 14 8 14 8 14 11 24 11 24 11 24 8 13 8 13 8 13 7 12 7 12 17 28 17 28 6 12 6 12 2 27 2 27 2 16 2 16 10 18 10 18 9 18 9 18 9 18 34 35 36 34 35 36 17 32 17 32 16 33 16 33 14 33 14 63.4871 -63.6596 178.2677 -163.1487 69.7046 -48.3681 -40.8841 -162.0531 82.254 -175.4618 63.3692 -52.3237 -72.3004 167.26 49.0666 61.9807 -58.4589 -176.6523 -0.1064 179.8197 -179.7153 0.2109 0.3092 180.0502 179.9148 -0.3442 -60.9016 59.9886 179.5647 119.5569 -119.553 0.0232 -177.0563 -51.7422 64.5321 -49.9502 75.3639 -168.3618 68.2229 -166.463 -50.1887 174.51 54.1891 -62.2975 50.7817 -69.5393 173.9742 -67.4301 172.249 55.7624 24.0403 -156.0151 -99.9753 79.9693 140.9224 -39.133 22.9458 -157.1849 148.1183 -32.0124 -92.2658 87.6035 -26.9252 154.629 92.5037 -85.9421 -148.5149 33.0393 -0.5134 -179.4426 179.5366 0.6074 -179.82 0.6862 0.1245 -179.3693 2.3958 -178.5562 -178.7378 0.3102 178.2025 -1.5022 -0.376 179.9194 178.9787 -0.9588 -0.126 179.9365 -0.2735 -179.55 179.8611 0.5846 7.6866 -172.9866 128.2117 -52.4614 -117.6897 61.6371 1.6933 -118.9293 122.2101 -177.6184 61.7591 -57.1016 -179.3949 0.3047 0.523 -179.7774 -0.5326 179.9447 178.9671 -0.5555 0.1942 179.7166 -179.5117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 232.19529999999992 AuxInfo=1/0/N:18,15,19,17,14,16,9,5,10,13,11,7,6,4,12,3,8,1,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,17.3/rA:39NNCCCC3C3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1;s9s10;s2s8;s2s7;s6;s1;s12;s14s16;s11;s2;s3;s4;s5;s5;s9;s10;s10;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.025712 0.000000 1.474126 4.625344 0.000000 2.474820 4.677206 1.589932 0.000000 2.562505 3.701901 1.578601 2.675315 0.000000 3.819841 3.546531 2.559587 1.516157 3.013949 0.000000 3.844918 2.226014 2.524419 2.988477 1.490218 2.522352 0.000000 4.232229 2.201708 2.808719 2.500998 2.507294 1.398623 1.408313 0.000000 2.837999 5.489501 2.563683 1.508894 3.356097 2.509311 3.822826 3.427331 0.000000 1.470582 6.506814 2.452302 2.940441 3.093527 4.286879 4.357927 4.731507 2.494244 0.000000 2.506446 6.276292 2.860447 2.499232 3.512305 3.692778 4.377105 4.367879 1.344095 1.512205 0.000000 5.603882 1.378050 4.164292 3.798254 3.680068 2.439290 2.277609 1.381994 4.639793 6.084382 5.637938 0.000000 5.135894 1.380520 3.856342 4.323027 2.633563 3.599244 1.375363 2.233742 5.108548 5.617564 5.647309 2.263602 0.000000 5.037167 4.121131 3.876181 2.589148 4.405869 1.400348 3.735350 2.382878 3.296943 5.444766 4.620801 2.774601 4.573101 0.000000 1.459167 6.638790 2.452882 3.809678 3.052875 5.003684 4.458992 5.156832 4.274091 2.419448 3.789087 6.459955 5.564330 6.277712 0.000000 6.519157 2.541892 5.108405 4.375192 4.909782 2.861741 3.603616 2.421332 5.142186 6.973017 6.312972 1.395403 3.639245 2.455611 7.509834 0.000000 6.244810 3.730650 4.954731 3.862750 5.167852 2.436494 4.139232 2.746077 4.551018 6.664800 5.845009 2.383961 4.580308 1.403040 7.396825 1.405468 0.000000 3.858392 7.347803 4.339918 3.893893 4.791075 4.919755 5.593971 5.572493 2.489607 2.558817 1.499666 6.730630 6.757380 5.665890 4.977422 7.319925 6.816876 0.000000 7.448140 1.446920 6.055251 6.103559 5.059762 4.893831 3.621445 3.608335 6.881504 7.915765 7.670626 2.510793 2.500041 5.251493 7.985268 3.169387 4.548476 8.671343 0.000000 2.092308 4.690146 1.101403 2.159005 2.162488 2.831406 2.811735 3.023212 3.447074 3.382118 3.875046 4.243539 4.000007 4.013466 2.655363 5.134962 5.004544 5.370773 6.060887 0.000000 2.761015 5.467976 2.188669 1.099756 3.566787 2.118730 3.900893 3.295844 2.114301 3.417867 3.050918 4.484404 5.205319 2.755823 4.044077 4.852803 4.111654 4.389268 6.862209 2.358690 0.000000 2.782378 4.152230 2.221547 3.058385 1.095647 3.501411 2.105345 3.060411 3.228295 2.758646 3.094419 4.177543 3.072819 4.853051 3.325654 5.384073 5.628806 4.141557 5.452679 3.080100 4.053681 0.000000 2.892180 4.117790 2.206801 3.594802 1.095986 3.961290 2.124461 3.337527 4.350220 3.602708 4.350157 4.357098 2.875353 5.335031 2.829179 5.654036 6.030047 5.605028 5.345776 2.427584 4.342972 1.768654 0.000000 3.919353 5.736556 3.550862 2.237680 4.221914 2.734074 4.407790 3.749665 1.087164 3.483080 2.105368 4.751883 5.581902 3.085127 5.360122 4.997820 4.251385 2.698225 7.045371 4.356628 2.679437 4.044511 5.272379 0.000000 2.086726 7.595482 3.366072 3.789683 4.131261 5.225512 5.435450 5.780600 3.239259 1.097443 2.125867 7.143444 6.695618 6.295217 2.693990 7.982361 7.578220 2.719898 9.008173 4.154445 4.035698 3.806763 4.517618 4.127858 0.000000 2.127280 6.381230 2.873425 3.597725 2.932462 4.736505 4.252105 4.889309 3.148206 1.097644 2.129519 6.172463 5.358422 5.984629 2.621156 7.196585 7.081262 2.852290 7.724079 3.837933 4.273365 2.302394 3.307879 4.074779 1.764826 0.000000 5.667672 2.148591 4.531788 5.225710 3.125789 4.641205 2.241034 3.300485 5.950529 6.120484 6.320099 3.280795 1.081796 5.653249 5.863076 4.616698 5.635617 7.372650 2.766663 4.659077 6.120038 3.441745 3.039019 6.485163 7.167549 5.699845 0.000000 5.243814 5.206669 4.304596 2.832788 5.110581 2.160166 4.659768 3.379232 3.325351 5.590942 4.658133 3.861426 5.603034 1.087099 6.561396 3.428583 2.154356 5.601956 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2.175400 4.207010 3.438592 8.520872 1.084025 2.174314 8.306899 3.019421 6.133490 5.918649 6.298194 6.517875 5.989504 9.045423 8.200355 5.059166 4.321283 8.578657 9.529243 8.460879 0.000000 7.171254 4.662730 5.938026 4.738630 6.240249 3.413075 5.226019 3.833809 5.323649 7.563592 6.648310 3.373616 5.614949 2.153078 8.362559 2.154062 1.087796 7.524290 5.291136 5.955330 4.835623 6.682882 7.106824 4.872443 8.424604 8.038293 6.652638 2.463192 8.704683 9.219715 8.344932 2.493668 0.000000 4.663462 7.422333 4.908532 4.137488 5.349884 4.928360 5.908132 5.664921 2.629904 3.505402 2.164838 6.692242 7.019325 5.433994 5.899468 7.100550 6.504831 1.095026 8.689288 5.914200 4.605143 4.731893 6.272408 2.373487 3.743049 3.830181 7.714440 5.286726 6.126914 6.099285 6.762943 8.037241 7.099359 0.000000 4.130827 8.317800 4.895703 4.516046 5.535902 5.701008 6.469656 6.458025 3.197483 2.834022 2.141934 7.670123 7.686277 6.409598 5.135554 8.235655 7.640009 1.094777 9.672046 5.852078 4.804229 4.950812 6.258803 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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 H 1S 2S 21 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|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 1.15933 0.83089 0.82609 0.75569 0.93782 1.03560 1.06136 0.09212 0.16818 0.19386 1.15908 0.83108 0.82536 0.66092 0.98385 0.99813 1.14275 0.05073 0.09935 0.37404 1.17441 0.81401 0.72608 0.63187 0.78866 0.86257 0.91546 0.02161 0.07085 0.19094 1.17425 0.81396 0.71876 0.66772 0.87533 0.86489 0.91214 0.05730 0.07551 0.11941 1.17419 0.81409 0.71895 0.66491 0.87859 0.91092 0.91167 0.14540 0.21604 0.17375 1.17433 0.81376 0.75565 0.36928 0.90579 0.91947 0.78254 -0.17679 -0.16291 0.13603 1.17419 0.81381 0.74514 0.34393 0.91265 0.90336 0.84347 -0.16227 -0.12078 0.16571 1.17416 0.81356 0.74788 0.45653 0.92722 0.93156 0.83782 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0.26004 0.51919 0.29242 0.51945 0.21649 0.52107 0.23838 0.52038 0.27930 0.51715 0.25880 0.51703 0.25099 0.52091 0.24409 0.52059 0.26041 0.51408 0.25092 0.51332 0.26556 0.51318 0.26791 0.51576 0.24715 0.51584 0.24721 0.51526 0.25762 1.2738 2.2004 1.3351 2.8717 -96.7624 -104.5665 -115.0077 2.5853 0.6505 1.3537 8.6831 0.8791 -9.5622 2.5853 0.6505 1.3537 78.9460 -6.9079 -5.4671 18.1257 22.9799 25.5388 3.8975 1.1999 -2.8691 14.2114 -4287.3824 -1565.4898 -679.5272 43.7111 38.3731 23.6118 46.6525 15.5970 0.9196 -993.3834 -915.4448 -377.9548 13.0467 18.2060 9.2405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:18,15,19,17,14,16,9,5,10,13,11,7,6,4,12,3,8,1,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,17.3/rA:39NNCCCC3C3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1;s9s10;s2s8;s2s7;s6;s1;s12;s14s16;s11;s2;s3;s4;s5;s5;s9;s10;s10;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.107476 0.000000 1.484162 4.685743 0.000000 2.461542 4.741006 1.567936 0.000000 2.566244 3.796473 1.577818 2.636979 0.000000 3.833710 3.621192 2.565400 1.527555 3.029242 0.000000 3.862879 2.299329 2.525286 2.986333 1.508431 2.557466 0.000000 4.251031 2.267763 2.809975 2.501004 2.531075 1.410204 1.436934 0.000000 2.821922 5.539688 2.533683 1.527928 3.245107 2.535824 3.783347 3.420486 0.000000 1.476788 6.667071 2.492827 2.976556 3.108911 4.365391 4.432509 4.820306 2.507210 0.000000 2.506345 6.389414 2.868195 2.538837 3.445180 3.759259 4.394614 4.419910 1.358731 1.519462 0.000000 5.664337 1.402437 4.205923 3.848891 3.747381 2.492628 2.335037 1.427294 4.690872 6.224815 5.746104 0.000000 5.174357 1.419770 3.873093 4.336204 2.686220 3.638329 1.393653 2.261268 5.091562 5.722709 5.692532 2.291815 0.000000 5.054047 4.192046 3.888409 2.622944 4.431035 1.409057 3.780858 2.401719 3.374276 5.532799 4.719377 2.822524 4.618933 0.000000 1.470242 6.784299 2.495966 3.805672 3.175500 5.039111 4.553912 5.225005 4.280721 2.452883 3.817473 6.565604 5.686523 6.296801 0.000000 6.576838 2.585330 5.151353 4.432150 4.980112 2.909242 3.672781 2.466338 5.218129 7.114340 6.437352 1.415467 3.691377 2.495645 7.597080 0.000000 6.284958 3.780971 4.984783 3.915189 5.215405 2.466864 4.195018 2.773917 4.641009 6.784537 5.967403 2.409984 4.625434 1.431131 7.446323 1.414736 0.000000 3.876630 7.466635 4.359024 3.952462 4.715013 5.004431 5.609648 5.635392 2.528187 2.571119 1.515381 6.852542 6.800587 5.796862 5.023485 7.468847 6.972636 0.000000 7.545386 1.462082 6.129956 6.182347 5.176185 4.981248 3.711606 3.688390 6.951856 8.097815 7.805780 2.545278 2.568193 5.334646 8.148856 3.220168 4.607488 8.815641 0.000000 2.096499 4.714520 1.108608 2.170388 2.178115 2.844619 2.794482 3.012472 3.459914 3.413301 3.904870 4.260496 3.981797 4.030838 2.637882 5.160251 5.028930 5.412895 6.094432 0.000000 2.689810 5.563811 2.158227 1.110266 3.544173 2.156953 3.925584 3.328972 2.145823 3.377220 3.051894 4.570396 5.245181 2.819030 3.947428 4.947182 4.201703 4.420436 6.973074 2.379960 0.000000 2.771845 4.286438 2.198487 2.948362 1.108946 3.460046 2.156585 3.068718 2.998014 2.741169 2.921632 4.246380 3.194063 4.817369 3.500297 5.436706 5.632403 3.954462 5.622091 3.086352 3.948523 0.000000 2.843109 4.266033 2.206088 3.573904 1.106450 4.021049 2.179258 3.414380 4.225700 3.519895 4.219215 4.482941 2.971888 5.410446 2.900760 5.789659 6.138059 5.445101 5.520386 2.472543 4.339142 1.781932 0.000000 3.918021 5.710835 3.512494 2.249514 4.071057 2.716619 4.308305 3.679755 1.098425 3.510546 2.132256 4.734134 5.494019 3.145977 5.378839 5.017715 4.310566 2.754615 7.038906 4.367344 2.753402 3.759673 5.120363 0.000000 2.104657 7.759245 3.405881 3.809691 4.168918 5.282336 5.517796 5.861039 3.263493 1.111155 2.156546 7.276403 6.813347 6.352847 2.714644 8.106942 7.672232 2.772818 9.195767 4.180088 3.956589 3.827253 4.463924 4.179276 0.000000 2.170269 6.647871 2.982373 3.708519 3.028111 4.914484 4.421847 5.084416 3.204627 1.125586 2.154778 6.422372 5.562236 6.174215 2.702494 7.451645 7.309135 2.832408 8.015925 3.921380 4.306518 2.406106 3.250568 4.129732 1.778301 0.000000 5.711370 2.177863 4.553756 5.241451 3.185217 4.686845 2.258577 3.334917 5.928685 6.225463 6.358379 3.313046 1.089358 5.706396 6.003988 4.675193 5.688259 7.402965 2.832404 4.641660 6.158413 3.599877 3.131419 6.392093 7.294257 5.894300 0.000000 5.264969 5.287781 4.326914 2.884866 5.140505 2.178978 4.714469 3.408611 3.444507 5.678812 4.777745 3.918713 5.659429 1.096880 6.564424 3.472317 2.186139 5.763952 6.421811 4.478498 2.724379 5.467972 6.123875 3.096921 6.350900 6.462289 6.740658 0.000000 2.183351 6.660894 2.930214 4.378731 3.025230 5.468776 4.453290 5.391534 4.755955 2.799845 4.191329 6.662615 5.419248 6.816959 1.119414 7.829875 7.860631 5.274090 7.955698 3.166781 4.744773 3.229995 2.456727 5.835720 3.183532 2.576610 5.548138 7.218660 0.000000 2.114645 7.863387 3.426156 4.529699 4.206069 5.890230 5.614189 6.218506 4.800814 2.694487 4.135826 7.589355 6.772823 7.078372 1.106474 8.565604 8.308415 5.145847 9.240760 3.597853 4.512798 4.383553 3.959387 5.878978 2.482616 3.000384 7.082183 7.214560 1.793414 0.000000 2.115147 6.698965 2.680249 4.014894 3.457480 5.085407 4.621972 5.232441 4.823977 3.403306 4.618261 6.487515 5.672736 6.276689 1.104781 7.482273 7.357001 5.939487 8.014928 2.342315 4.007060 4.070451 3.084740 5.897390 3.692099 3.739616 5.996132 6.563036 1.799350 1.787775 0.000000 7.647099 2.965887 6.206211 5.527590 5.935312 4.004433 4.542757 3.475383 6.281015 8.183844 7.493460 2.207784 4.283821 3.484535 8.626066 1.095467 2.186667 8.472750 3.081115 6.169788 6.023370 6.382521 6.681690 6.019537 9.188320 8.478304 5.143638 4.366884 8.815635 9.614752 8.475740 0.000000 7.213567 4.719104 5.973030 4.798886 6.293875 3.447121 5.290726 3.870075 5.432446 7.686470 6.783345 3.406437 5.670506 2.181128 8.404433 2.166892 1.096372 7.700783 5.354684 5.986470 4.932242 6.687522 7.222370 4.966109 8.516975 8.269893 6.716055 2.491527 8.877947 9.221614 8.292966 2.500485 0.000000 4.678821 7.487694 4.909882 4.189698 5.231899 4.991983 5.876777 5.688456 2.662809 3.519916 2.175936 6.771817 7.006990 5.561696 5.942565 7.219145 6.649123 1.103411 8.777973 5.950825 4.662508 4.480196 6.089161 2.423887 3.801026 3.818290 7.685150 5.466695 6.222098 6.137603 6.786871 8.170133 7.275016 0.000000 4.196944 8.459011 4.956445 4.589124 5.513846 5.787460 6.521090 6.536543 3.252611 2.874103 2.179063 7.802531 7.764715 6.524193 5.218966 8.380103 7.780456 1.108437 9.836329 5.937073 4.836320 4.828793 6.156397 3.512278 2.625852 3.257797 8.360936 6.349424 5.570915 5.107398 6.156004 9.405412 8.458073 1.789233 0.000000 4.243677 7.560818 4.735829 4.597616 4.762339 5.571759 5.708897 5.962156 3.270277 2.839172 2.178927 7.135230 6.779521 6.483430 5.201175 7.884789 7.563951 1.108771 8.853750 5.826538 5.217180 3.831222 5.373213 3.547752 3.092835 2.644283 7.241901 6.592214 5.219419 5.340683 6.196791 8.853152 8.355788 1.788752 1.778162 0.000000 8.134633 2.127970 6.732904 6.595420 5.780521 5.320236 4.320997 4.128830 7.186279 8.537453 8.071988 2.892890 3.289599 5.508879 8.862072 3.261200 4.639842 8.943671 1.106415 6.823707 7.420353 6.065919 6.245594 7.114700 9.641376 8.446570 3.591080 6.565076 8.677953 9.932700 8.818511 2.921020 5.267441 8.780603 9.999513 8.966906 0.000000 8.017707 2.128072 6.564008 6.580612 5.790014 5.306102 4.320298 4.123647 7.511039 8.714933 8.452410 2.887364 3.289670 5.490567 8.584602 3.252304 4.625188 9.550644 1.106401 6.359392 7.240050 6.377346 6.100362 7.601127 9.789360 8.728789 3.593934 6.540477 8.473911 9.679248 8.319550 2.914531 5.250807 9.512805 10.534622 9.675994 1.795387 0.000000 7.829792 2.103605 6.488509 6.768255 5.348754 5.721200 4.011326 4.347122 7.508990 8.368479 8.220226 3.426069 2.666591 6.248437 8.275748 4.278245 5.639020 9.208921 1.101829 6.453992 7.609058 5.761794 5.499859 7.692297 9.466526 8.153965 2.478891 7.344418 7.942151 9.373567 8.151357 4.182784 6.430826 9.256565 10.233843 9.130599 1.789498 1.789821 0.000000 0.6846907 0.2594879 0.2217710 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10878 LenP2D= 35601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.33D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -767.894095220591 -767.984083692597 -0.089988472007 -768.152863371303 -0.168779678706 -767.623493728599 0.529369642704 -768.163730592368 -0.540236863769 -768.226062367331 -0.062331774963 -768.226674302907 -0.000611935576 -768.226733897565 -0.000059594658 -768.226742928973 -0.000009031407 -768.226747256198 -0.000004327226 -768.226747716573 -0.000000460374 -768.226747649860 0.000000066712 -768.226748016542 -0.000000366682 -768.226748038760 -0.000000022218 -768.226748039344 -0.000000000584 -768.226748039437 -0.000000000093 -768.226748039466 -0.000000000028 -768.226748039 17 7.653423715123e+02 -4.653705713242e+03 1.685960763015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.01135918e-01 8.65698760e-01 5.25273433e-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 7 7 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 1 0.002337600 -0.005676492 -0.001844016 0.027000414 0.007846884 0.007295099 0.005788312 -0.011898792 0.001601954 0.004707437 0.012094604 -0.001706794 -0.000562314 -0.004513924 -0.001828638 -0.004767284 -0.005233290 -0.001032976 -0.019972865 0.011931436 -0.001419760 -0.030247024 -0.010612781 -0.008726531 0.003910551 0.003072770 -0.002819812 0.000622972 -0.009074947 -0.005157116 -0.003520230 0.001956989 0.000542472 0.023779318 -0.001782760 0.003422923 -0.009174413 0.011161839 0.001115426 -0.014807860 -0.000598251 -0.002685190 -0.004137243 -0.002424211 -0.006575574 0.007460797 -0.007801422 -0.001023109 0.015747257 -0.003032962 0.002102413 0.000190190 -0.000556360 -0.000811006 -0.002514737 -0.004646077 -0.001873827 0.000665509 0.002053262 -0.004449792 -0.003817953 0.000339555 -0.007234751 -0.008384985 -0.000926253 0.005725346 -0.004627542 0.005962750 -0.002118624 0.004398903 -0.005966837 0.001962204 -0.008217501 0.001024309 -0.000247156 -0.001172564 0.010701921 0.012307800 0.000296399 0.004302495 0.001180769 -0.003629472 -0.005170897 -0.002793380 0.001752860 0.012026854 0.008109611 -0.007021727 -0.000879120 0.000587196 0.004524970 0.000614206 -0.004867663 0.007684026 -0.001817589 0.000587359 0.002959594 -0.004769911 -0.001120909 0.003183351 -0.004317469 0.001052925 -0.009227254 -0.000860008 0.000734262 -0.003398152 0.004564272 0.007550952 0.009337640 -0.002066961 0.005735476 0.010768760 0.000564853 -0.002996206 0.002084259 0.004408315 0.001718646 0.030247024 0.007288344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.240118351107 -768.240141988746 -0.000023637639 -768.240141064387 0.000000924359 -768.240142480308 -0.000001415921 -768.240142489418 -0.000000009110 -768.240142498858 -0.000000009440 -768.240142499283 -0.000000000425 -768.240142499293 -0.000000000010 -768.240142499309 -0.000000000015 -768.240142499 9 7.642511066917e+02 -4.620523865421e+03 1.670035210029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.038130 -13.979398 -9.936936 -9.921736 -9.921558 -9.918960 -9.915564 -9.905755 -9.897853 -9.897699 -9.895211 -9.894712 -9.891009 -9.888725 -9.886675 -9.884276 -9.883590 -9.882605 -9.880461 -0.891922 -0.836425 -0.767528 -0.726832 -0.724644 -0.704252 -0.661988 -0.655095 -0.637569 -0.625474 -0.607590 -0.583250 -0.565729 -0.535121 -0.526335 -0.510714 -0.480668 -0.449504 -0.440068 -0.431526 -0.424101 -0.417380 -0.410159 -0.407821 -0.392211 -0.389082 -0.370280 -0.365757 -0.365344 -0.362128 -0.354613 -0.351435 -0.348796 -0.337469 -0.331885 -0.326656 -0.321486 -0.316821 -0.310150 -0.299420 -0.285643 -0.276315 -0.268444 -0.264174 -0.222689 -0.194718 -0.187604 -0.165191 -0.149077 -0.032357 -0.008630 0.006590 0.035960 0.074568 0.083451 0.087405 0.094031 0.103882 0.108359 0.110358 0.117644 0.120611 0.123481 0.133185 0.138484 0.141150 0.143657 0.144019 0.151097 0.163525 0.167046 0.173113 0.174557 0.179740 0.183486 0.189700 0.195944 0.197956 0.200646 0.213423 0.216484 0.219134 0.225215 0.228749 0.230447 0.238996 0.244566 0.251373 0.256960 0.259995 0.265860 0.268072 0.274161 0.286004 0.293970 0.300178 0.306211 0.306363 0.320354 0.330465 0.333227 0.336951 0.348430 0.349237 0.360595 0.365474 0.368323 0.373863 0.378420 0.386465 0.398833 0.404316 0.408867 0.414461 0.421128 0.429316 0.430354 0.441095 0.445005 0.445651 0.453302 0.467647 0.481705 0.488909 0.494960 0.498777 0.516263 0.532957 0.536781 0.541823 0.561473 0.567991 0.582337 0.594409 0.597285 0.609967 0.613776 0.636266 0.650325 0.654875 0.681162 0.691412 0.706229 0.721747 0.746522 0.753802 0.784074 0.795915 0.829339 0.842788 0.856037 0.869699 0.890679 0.897125 0.917867 0.925604 0.948863 0.969866 0.981280 0.985340 0.988618 1.005692 1.024361 1.028660 1.044900 1.049773 1.059906 1.071184 1.089405 1.094415 1.097575 1.110607 1.119536 1.129058 1.155180 1.157354 1.193516 1.202211 1.214320 1.234941 1.259517 1.267429 1.277843 1.302650 1.335286 1.373751 1.400680 1.458519 1.483525 1.506759 1.525002 1.632971 22.333657 22.452466 22.524671 22.548526 22.576124 22.597137 22.623591 22.628682 22.638181 22.662688 22.689375 22.709930 22.723740 22.736334 22.771381 22.791222 22.843143 31.531680 31.580074 22.046066 22.048633 15.957717 15.952920 15.959704 15.955453 15.957316 15.957529 15.956302 15.956685 15.953335 15.955507 15.956738 15.956366 15.952873 15.956237 15.955110 15.954795 15.949033 1.813666 1.685734 1.537221 1.507179 1.522840 1.482841 1.554873 1.576087 1.616293 1.447687 1.575625 1.564279 1.499939 1.429817 1.466388 1.498709 1.414746 1.283250 1.151996 1.385895 1.204620 1.275143 1.088608 1.233327 1.131622 1.195575 1.101815 1.179999 1.200464 1.319709 1.257826 1.258949 1.226218 1.052850 1.185049 1.164373 1.322258 1.324895 1.394445 1.279909 1.454563 1.301038 1.288502 1.482677 1.255377 1.188267 1.273210 1.437033 1.693849 1.456433 1.428534 1.522006 1.543147 1.123438 1.123564 1.405559 1.128863 1.306365 1.192480 1.168758 1.442342 1.299818 1.228705 1.293874 1.126471 1.360156 1.217572 1.115853 1.122568 0.987889 1.183090 1.053405 1.284728 1.358484 1.390477 1.470846 1.348305 1.277930 1.278965 1.443404 1.533968 1.444438 1.468307 1.316416 1.408990 1.636347 1.148338 1.743894 1.466002 1.377945 1.262688 1.451425 1.524398 1.470806 1.732045 1.522975 1.908709 1.530543 1.445911 1.596887 1.790470 1.789266 1.555487 1.549228 1.978594 2.192213 1.709245 1.693260 1.885104 1.627912 1.672638 1.532755 1.649170 2.032322 2.522213 1.906399 2.380210 1.868497 1.938853 2.277425 1.886228 1.973854 1.757679 1.945737 2.174001 1.996349 2.417154 2.056880 2.166590 2.361252 2.001889 1.926466 2.120325 2.408906 1.925237 2.365222 1.970921 2.950930 2.309646 2.211883 2.456930 2.450994 2.532488 2.396731 2.514992 2.243104 2.243128 2.302354 2.590089 2.509051 3.013263 2.519812 3.028522 2.773926 2.557664 2.730276 2.856780 2.771033 2.960193 2.935858 2.963924 2.820453 2.916237 2.797100 2.876046 2.581814 2.551946 2.648936 2.691837 2.949308 2.721462 2.727156 2.716452 2.820552 2.700485 2.687114 2.711769 2.715543 2.903744 2.755410 2.925776 2.849242 2.843142 2.837497 2.911939 2.995441 3.101695 2.936437 2.998818 3.314907 3.982863 3.800876 57.409442 57.403965 57.397270 57.404642 57.393782 57.408425 57.401080 57.395982 57.407209 57.402093 57.398723 57.409626 57.398767 57.389539 57.396241 57.393497 57.392070 80.071658 80.071138 7.642511066917D+02 PT2217.200S 2017-07-26T08:42:04.000+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 N N 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 H -0.060931 -0.125298 -0.196467 -0.279275 -0.608492 0.482858 0.380795 -0.215762 -0.435854 -0.489032 0.411714 0.265958 -0.485273 -0.482403 -0.663500 -0.399105 -0.223515 -0.829246 -0.634465 0.239455 0.237386 0.242113 0.217634 0.248902 0.222244 0.188394 0.264063 0.240545 0.200324 0.224050 0.231987 0.234995 0.219002 0.234998 0.221120 0.218910 0.237094 0.236956 0.227120 0.00000 -9.91896 -9.91556 -9.90575 -9.89785 -9.89770 -9.89521 -9.89471 -9.89101 -9.88873 -9.88667 -9.88428 -9.88359 -9.88260 -9.88046 -0.89192 -0.83642 -0.76753 -0.72683 -0.72464 -0.70425 -0.66199 -0.65509 -0.63757 -0.62547 -0.60759 -0.58325 -0.56573 -0.53512 -0.52633 -0.51071 -0.48067 -0.44950 -0.44007 -0.43153 -0.42410 -0.41738 -0.41016 -0.40782 -0.39221 -0.38908 -0.37028 -0.36576 -0.36534 -0.36213 -0.35461 -0.35144 -0.34880 -0.33747 -0.33189 -0.32666 -0.32149 -0.31682 -0.31015 -0.29942 -0.28564 -0.27631 -0.26844 -0.26417 -0.22269 -0.19472 -0.18760 -0.16519 -0.14908 -0.03236 -0.00863 0.00659 0.03596 0.07457 0.08345 0.08740 0.09403 0.10388 0.10836 0.11036 0.11764 0.12061 0.12348 0.13319 0.13848 0.14115 0.14366 0.14402 0.15110 0.16352 0.16705 0.17311 0.17456 0.17974 0.18349 0.18970 0.19594 0.19796 0.20065 0.21342 0.21648 0.21913 0.22522 0.22875 0.23045 0.23900 0.24457 0.25137 0.25696 0.26000 0.26586 0.26807 0.27416 0.28600 0.29397 0.30018 0.30621 0.30636 0.32035 0.33047 0.33323 0.33695 0.34843 0.34924 0.36059 0.36547 0.36832 0.37386 0.37842 0.38646 0.39883 0.40432 0.40887 0.41446 0.42113 0.42932 0.43035 0.44109 0.44501 0.44565 0.45330 0.46765 0.48170 0.48891 0.49496 0.49878 0.51626 0.53296 0.53678 0.54182 0.56147 0.56799 0.58234 0.59441 0.59728 0.60997 0.61378 0.63627 0.65033 0.65487 0.68116 0.69141 0.70623 0.72175 0.74652 0.75380 0.78407 0.79591 0.82934 0.84279 0.85604 0.86970 0.89068 0.89712 0.91787 0.92560 0.94886 0.96987 0.98128 0.98534 0.98862 1.00569 1.02436 1.02866 1.04490 1.04977 1.05991 1.07118 1.08941 1.09442 1.09758 1.11061 1.11954 1.12906 1.15518 1.15735 1.19352 1.20221 1.21432 1.23494 1.25952 1.26743 1.27784 1.30265 1.33529 1.37375 1.40068 1.45852 1.48353 1.50676 1.52500 1.63297 22.33366 22.45247 22.52467 22.54853 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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 1.15931 0.83095 0.82184 0.75117 0.92432 1.04867 1.05952 0.08555 0.20078 0.19842 1.15915 0.83110 0.82233 0.69561 0.96591 0.98614 1.13719 0.05980 0.12080 0.37820 1.17442 0.81403 0.72658 0.62923 0.78291 0.86968 0.91060 0.02746 0.06394 0.20143 1.17428 0.81396 0.71871 0.66474 0.86993 0.86763 0.90500 0.05364 0.06472 0.11993 1.17423 0.81410 0.71765 0.68380 0.86588 0.91041 0.90463 0.13561 0.22475 0.16616 1.17436 0.81379 0.75429 0.38964 0.89965 0.90987 0.78540 -0.17646 -0.16063 0.13061 1.17425 0.81387 0.74383 0.38403 0.90345 0.89070 0.83368 -0.16693 -0.11781 0.16261 1.17424 0.81364 0.74358 0.51759 0.90851 0.91646 0.82897 -0.01168 0.08451 0.23043 1.17443 0.81394 0.74740 0.54579 0.87426 0.87659 0.83816 0.14755 0.23190 0.17001 1.17431 0.81412 0.72943 0.66924 0.90303 0.90145 0.83965 0.19614 0.12380 0.12544 1.17442 0.81406 0.75334 0.36866 0.87570 0.84551 0.84227 0.01119 -0.07335 -0.01960 1.17429 0.81386 0.75791 0.31797 0.92577 0.84958 0.83160 -0.04003 -0.06002 0.17599 1.17434 0.81411 0.74702 0.55005 0.83497 0.90455 0.85929 0.09238 0.21453 0.27165 1.17435 0.81407 0.74512 0.56863 0.90594 0.91146 0.80704 0.11919 0.17160 0.26747 1.17428 0.81432 0.73422 0.69072 0.92947 0.82988 0.91976 0.21722 0.12799 0.20172 1.17433 0.81413 0.74440 0.54642 0.92996 0.88889 0.81195 0.16023 0.06288 0.24524 1.17441 0.81416 0.75226 0.52343 0.90683 0.90730 0.78461 0.00553 0.11450 0.23140 1.17421 0.81431 0.72293 0.74015 0.91572 0.91724 0.89301 0.23642 0.22724 0.18276 1.17423 0.81443 0.73469 0.70271 0.79705 0.95005 0.95096 0.09740 0.20368 0.20772 0.51764 0.24426 0.50944 0.25338 0.51114 0.25234 0.51387 0.27090 0.51539 0.24162 0.51218 0.27021 0.50849 0.31199 0.51617 0.22484 0.51633 0.24806 0.51060 0.30128 0.51292 0.26683 0.51328 0.26091 0.51558 0.25526 0.51669 0.27077 0.51058 0.25615 0.50791 0.27212 0.50789 0.27566 0.51032 0.25346 0.51037 0.25373 0.51150 0.25986 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 N N 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 H -0.080531 -0.156216 -0.200262 -0.252551 -0.597217 0.479476 0.378313 -0.206238 -0.420023 -0.476610 0.407795 0.253077 -0.462879 -0.484871 -0.639576 -0.378440 -0.214416 -0.823995 -0.632915 0.238097 0.237174 0.236524 0.215238 0.242989 0.217606 0.179518 0.258996 0.235606 0.188128 0.220248 0.225813 0.229163 0.212540 0.233267 0.219970 0.216451 0.236218 0.235896 0.228637 0.00000 4.42211504e-01 8.30006604e-01 4.71318218e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1240 2.1097 1.1980 2.6738 -94.6499 -105.6396 -115.2430 2.6212 1.0096 1.5372 10.5276 -0.4621 -10.0655 2.6212 1.0096 1.5372 82.0632 -6.8756 -7.2783 18.8812 23.7032 24.9411 0.6086 0.2721 -3.3794 15.5242 -4372.5468 -1553.7081 -724.1846 66.0629 56.8737 28.2016 42.0385 23.1825 -13.0458 -1019.7700 -944.9971 -378.9230 14.5741 18.2600 12.1454 0 -768.2401425 6.435E-9 4.51E-5 7.8269908,-0.3435395,-7.4834513,1.948806,0.7506142,1.1428879 C01 [X(C17H20N2)] 0.4422115 0.8300066 0.4713182 @ 0.000150873 0.000041568 0.000005481 -0.000048445 0.000074588 -0.000146763 -0.000155965 0.000017235 0.000001171 -0.000097488 -0.000043918 0.000088606 0.000052006 -0.000032392 -0.000015515 -0.000010271 0.000128568 0.000033570 -0.000079359 -0.000042077 -0.000093297 -0.000010655 -0.000008446 0.000056867 0.000039855 0.000056086 -0.000064096 -0.000037065 0.000018853 0.000012701 0.000060191 -0.000055662 -0.000018210 0.000020639 -0.000092526 0.000077484 0.000070216 -0.000011055 0.000156665 0.000012863 -0.000020578 -0.000006782 0.000003572 -0.000034561 0.000034572 0.000014982 -0.000006133 -0.000022493 -0.000020283 0.000001288 -0.000006322 -0.000030726 0.000019756 0.000014921 0.000106603 0.000033948 -0.000016689 0.000021698 -0.000008266 -0.000012078 0.000010691 -0.000017832 -0.000052390 -0.000012094 -0.000000349 -0.000000679 -0.000011724 0.000025782 -0.000015227 -0.000003925 -0.000032259 -0.000019808 0.000000197 0.000001591 0.000017856 -0.000008033 0.000029323 0.000009719 -0.000023898 -0.000012382 0.000040111 -0.000019480 -0.000007749 -0.000027891 0.000006587 0.000020826 0.000020532 -0.000028812 0.000004923 -0.000001938 0.000011863 0.000008570 -0.000018316 0.000008506 0.000001923 0.000002108 0.000002592 -0.000002292 -0.000022691 0.000021846 -0.000021376 0.000011972 -0.000005623 -0.000013688 -0.000017683 -0.000002064 -0.000001381 0.000003644 -0.000019607 -0.000013215 -0.000001993 0.000019993 -0.000010814 -0.000009204 -0.000010259 0.000004122 0.000002086 232.19529999999992 AuxInfo=1/0/N:18,15,19,17,14,16,9,5,10,13,11,7,6,4,12,3,8,1,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,17.3/rA:39NNCCCC3C3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1;s9s10;s2s8;s2s7;s6;s1;s12;s14s16;s11;s2;s3;s4;s5;s5;s9;s10;s10;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000100075 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:18,15,19,17,14,16,9,5,10,13,11,7,6,4,12,3,8,1,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,17.3/rA:39NNCCCC3C3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1;s9s10;s2s8;s2s7;s6;s1;s12;s14s16;s11;s2;s3;s4;s5;s5;s9;s10;s10;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31109.inp" -scrdir="/scratch/" chk=000100075-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 000100075 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 14 14 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 1 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 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 2 2 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 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 (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| 0.000166 0.000046 0.142327 0.024260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.109182e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.9974496068 230 536 230 68 68 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 39 39 39 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 0 232.19529999999992 AuxInfo=1/0/N:18,15,19,17,14,16,9,5,10,13,11,7,6,4,12,3,8,1,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,17.3/rA:39NNCCCC3C3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1;s9s10;s2s8;s2s7;s6;s1;s12;s14s16;s11;s2;s3;s4;s5;s5;s9;s10;s10;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.107476 0.000000 1.484162 4.685743 0.000000 2.461542 4.741006 1.567936 0.000000 2.566244 3.796474 1.577819 2.636979 0.000000 3.833710 3.621191 2.565400 1.527555 3.029242 0.000000 3.862880 2.299329 2.525286 2.986333 1.508432 2.557467 0.000000 4.251031 2.267762 2.809976 2.501004 2.531076 1.410204 1.436934 0.000000 2.821922 5.539688 2.533683 1.527928 3.245107 2.535824 3.783347 3.420486 0.000000 1.476787 6.667071 2.492827 2.976555 3.108911 4.365391 4.432509 4.820306 2.507209 0.000000 2.506345 6.389414 2.868195 2.538837 3.445180 3.759260 4.394614 4.419911 1.358732 1.519461 0.000000 5.664337 1.402437 4.205923 3.848891 3.747381 2.492628 2.335037 1.427293 4.690872 6.224815 5.746104 0.000000 5.174357 1.419771 3.873093 4.336203 2.686220 3.638329 1.393652 2.261268 5.091562 5.722709 5.692531 2.291815 0.000000 5.054046 4.192046 3.888409 2.622943 4.431035 1.409057 3.780857 2.401718 3.374275 5.532798 4.719376 2.822524 4.618933 0.000000 1.470242 6.784299 2.495965 3.805672 3.175499 5.039110 4.553912 5.225005 4.280721 2.452883 3.817473 6.565604 5.686522 6.296800 0.000000 6.576838 2.585330 5.151353 4.432150 4.980112 2.909242 3.672782 2.466337 5.218129 7.114339 6.437352 1.415467 3.691377 2.495645 7.597080 0.000000 6.284958 3.780970 4.984782 3.915188 5.215405 2.466864 4.195018 2.773916 4.641009 6.784536 5.967402 2.409983 4.625434 1.431131 7.446323 1.414736 0.000000 3.876629 7.466635 4.359023 3.952462 4.715012 5.004431 5.609648 5.635393 2.528187 2.571118 1.515381 6.852542 6.800586 5.796861 5.023484 7.468847 6.972636 0.000000 7.545385 1.462081 6.129956 6.182347 5.176185 4.981248 3.711606 3.688390 6.951855 8.097815 7.805779 2.545278 2.568193 5.334645 8.148855 3.220167 4.607488 8.815641 0.000000 2.096499 4.714519 1.108607 2.170388 2.178115 2.844619 2.794482 3.012472 3.459915 3.413301 3.904870 4.260496 3.981797 4.030837 2.637882 5.160250 5.028929 5.412895 6.094432 0.000000 2.689810 5.563811 2.158226 1.110266 3.544174 2.156954 3.925584 3.328973 2.145823 3.377219 3.051894 4.570396 5.245180 2.819030 3.947427 4.947182 4.201703 4.420435 6.973073 2.379960 0.000000 2.771845 4.286438 2.198487 2.948361 1.108945 3.460046 2.156585 3.068718 2.998014 2.741169 2.921631 4.246380 3.194063 4.817368 3.500297 5.436706 5.632403 3.954461 5.622091 3.086352 3.948523 0.000000 2.843109 4.266033 2.206088 3.573903 1.106450 4.021049 2.179258 3.414380 4.225700 3.519895 4.219215 4.482941 2.971888 5.410445 2.900759 5.789659 6.138059 5.445101 5.520386 2.472542 4.339142 1.781932 0.000000 3.918020 5.710835 3.512494 2.249513 4.071056 2.716619 4.308305 3.679756 1.098424 3.510545 2.132256 4.734134 5.494018 3.145977 5.378839 5.017715 4.310565 2.754615 7.038905 4.367344 2.753402 3.759673 5.120362 0.000000 2.104657 7.759245 3.405880 3.809691 4.168918 5.282336 5.517795 5.861039 3.263493 1.111155 2.156545 7.276403 6.813346 6.352846 2.714644 8.106941 7.672232 2.772818 9.195767 4.180088 3.956588 3.827252 4.463923 4.179276 0.000000 2.170269 6.647871 2.982373 3.708519 3.028110 4.914484 4.421847 5.084416 3.204628 1.125586 2.154778 6.422372 5.562235 6.174214 2.702494 7.451645 7.309135 2.832408 8.015924 3.921380 4.306518 2.406106 3.250568 4.129733 1.778300 0.000000 5.711370 2.177864 4.553757 5.241450 3.185217 4.686844 2.258576 3.334916 5.928684 6.225463 6.358378 3.313046 1.089357 5.706395 6.003987 4.675193 5.688258 7.402964 2.832404 4.641660 6.158413 3.599877 3.131419 6.392093 7.294256 5.894299 0.000000 5.264969 5.287781 4.326914 2.884866 5.140506 2.178978 4.714470 3.408611 3.444507 5.678812 4.777746 3.918713 5.659429 1.096881 6.564424 3.472317 2.186139 5.763953 6.421810 4.478498 2.724380 5.467972 6.123876 3.096921 6.350900 6.462289 6.740658 0.000000 2.183352 6.660895 2.930215 4.378731 3.025230 5.468776 4.453290 5.391534 4.755955 2.799845 4.191329 6.662616 5.419248 6.816959 1.119414 7.829875 7.860631 5.274090 7.955698 3.166782 4.744773 3.229995 2.456727 5.835720 3.183532 2.576610 5.548138 7.218660 0.000000 2.114645 7.863387 3.426156 4.529699 4.206068 5.890230 5.614189 6.218506 4.800814 2.694487 4.135826 7.589355 6.772823 7.078371 1.106474 8.565604 8.308414 5.145846 9.240759 3.597853 4.512798 4.383553 3.959387 5.878977 2.482615 3.000383 7.082183 7.214560 1.793414 0.000000 2.115147 6.698965 2.680249 4.014894 3.457479 5.085407 4.621971 5.232441 4.823977 3.403306 4.618261 6.487515 5.672735 6.276688 1.104780 7.482273 7.357001 5.939486 8.014927 2.342315 4.007059 4.070451 3.084739 5.897390 3.692099 3.739616 5.996132 6.563036 1.799350 1.787775 0.000000 7.647099 2.965887 6.206211 5.527590 5.935312 4.004433 4.542757 3.475383 6.281015 8.183844 7.493460 2.207784 4.283822 3.484535 8.626066 1.095468 2.186668 8.472750 3.081115 6.169788 6.023371 6.382521 6.681690 6.019538 9.188320 8.478304 5.143638 4.366884 8.815635 9.614752 8.475740 0.000000 7.213567 4.719104 5.973030 4.798886 6.293875 3.447121 5.290726 3.870075 5.432446 7.686469 6.783345 3.406437 5.670506 2.181128 8.404433 2.166892 1.096372 7.700783 5.354683 5.986470 4.932243 6.687522 7.222370 4.966110 8.516975 8.269893 6.716054 2.491527 8.877947 9.221614 8.292966 2.500485 0.000000 4.678820 7.487694 4.909882 4.189698 5.231899 4.991984 5.876778 5.688456 2.662809 3.519916 2.175935 6.771818 7.006990 5.561696 5.942565 7.219145 6.649123 1.103411 8.777973 5.950825 4.662508 4.480196 6.089161 2.423887 3.801026 3.818290 7.685150 5.466696 6.222098 6.137602 6.786871 8.170134 7.275016 0.000000 4.196943 8.459011 4.956444 4.589124 5.513845 5.787460 6.521090 6.536543 3.252611 2.874103 2.179063 7.802531 7.764714 6.524192 5.218966 8.380103 7.780456 1.108437 9.836329 5.937073 4.836320 4.828793 6.156396 3.512278 2.625852 3.257797 8.360936 6.349424 5.570915 5.107398 6.156004 9.405412 8.458073 1.789233 0.000000 4.243676 7.560818 4.735829 4.597615 4.762339 5.571759 5.708896 5.962157 3.270277 2.839172 2.178927 7.135230 6.779521 6.483429 5.201175 7.884789 7.563950 1.108771 8.853750 5.826538 5.217180 3.831222 5.373213 3.547752 3.092835 2.644284 7.241900 6.592214 5.219419 5.340682 6.196791 8.853152 8.355787 1.788752 1.778162 0.000000 8.134632 2.127969 6.732904 6.595419 5.780521 5.320235 4.320996 4.128829 7.186278 8.537452 8.071988 2.892889 3.289599 5.508878 8.862071 3.261200 4.639841 8.943670 1.106415 6.823706 7.420352 6.065918 6.245593 7.114699 9.641375 8.446569 3.591079 6.565075 8.677952 9.932699 8.818511 2.921019 5.267440 8.780603 9.999512 8.966905 0.000000 8.017706 2.128071 6.564008 6.580612 5.790014 5.306102 4.320297 4.123646 7.511039 8.714932 8.452410 2.887364 3.289670 5.490567 8.584601 3.252304 4.625188 9.550644 1.106401 6.359391 7.240050 6.377346 6.100362 7.601127 9.789360 8.728788 3.593934 6.540477 8.473911 9.679247 8.319549 2.914531 5.250807 9.512805 10.534621 9.675994 1.795387 0.000000 7.829792 2.103606 6.488509 6.768255 5.348755 5.721200 4.011326 4.347122 7.508990 8.368478 8.220226 3.426070 2.666591 6.248437 8.275748 4.278245 5.639020 9.208921 1.101830 6.453992 7.609058 5.761793 5.499859 7.692297 9.466526 8.153965 2.478891 7.344419 7.942151 9.373567 8.151356 4.182785 6.430826 9.256566 10.233843 9.130599 1.789499 1.789821 0.000000 C17H20N2 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 0 232.19529999999992 AuxInfo=1/0/N:18,15,19,17,14,16,9,5,10,13,11,7,6,4,12,3,8,1,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,17.3/rA:39NNCCCC3C3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1;s9s10;s2s8;s2s7;s6;s1;s12;s14s16;s11;s2;s3;s4;s5;s5;s9;s10;s10;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6846908 0.2594879 0.2217710 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= 11935 NPrTT= 60490 LenC2= 10878 LenP2D= 35601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.33D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -767.931352980288 -768.003488470619 -0.072135490331 -768.157993448059 -0.154504977440 -767.586646244177 0.571347203881 -768.173491405926 -0.586845161749 -768.239111124758 -0.065619718832 -768.240073966997 -0.000962842239 -768.240158518435 -0.000084551438 -768.240169743328 -0.000011224893 -768.240151207896 0.000018535432 -768.240151385324 -0.000000177428 -768.240151554634 -0.000000169311 -768.240151808784 -0.000000254150 -768.240151836809 -0.000000028025 -768.240151837413 -0.000000000604 -768.240151837524 -0.000000000111 -768.240151837530 -0.000000000005 -768.240151838 17 7.642510392785e+02 -4.620523848941e+03 1.670035208218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037408. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 4.16D+02 1.05D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.21D+02 2.29D+00. 117 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 4.44D-01 4.55D-02. 117 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.25D-04 8.64D-04. 67 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.84D-08 1.06D-05. 6 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.46D-12 9.26D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 9.72D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 543 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.259 -7.068 199.763 1.475 -17.747 133.126 420.187 -12.482 396.655 -3.131 -69.069 233.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3557S 2017-07-26T08:57:32.000+02:00 -14.03813 -13.97940 -9.93694 -9.92174 -9.92156 -9.91896 -9.91557 -9.90576 -9.89785 -9.89770 -9.89521 -9.89471 -9.89101 -9.88873 -9.88667 -9.88428 -9.88359 -9.88261 -9.88046 -0.89192 -0.83643 -0.76753 -0.72683 -0.72464 -0.70425 -0.66199 -0.65509 -0.63757 -0.62547 -0.60759 -0.58325 -0.56573 -0.53512 -0.52634 -0.51071 -0.48067 -0.44950 -0.44007 -0.43153 -0.42410 -0.41738 -0.41016 -0.40782 -0.39221 -0.38908 -0.37028 -0.36576 -0.36534 -0.36213 -0.35461 -0.35144 -0.34880 -0.33747 -0.33188 -0.32666 -0.32149 -0.31682 -0.31015 -0.29942 -0.28564 -0.27631 -0.26844 -0.26417 -0.22269 -0.19472 -0.18760 -0.16519 -0.14908 -0.03236 -0.00863 0.00659 0.03596 0.07457 0.08345 0.08740 0.09403 0.10388 0.10836 0.11036 0.11764 0.12061 0.12348 0.13318 0.13848 0.14115 0.14366 0.14402 0.15110 0.16352 0.16704 0.17311 0.17456 0.17974 0.18348 0.18970 0.19594 0.19795 0.20064 0.21342 0.21648 0.21913 0.22522 0.22875 0.23045 0.23900 0.24456 0.25137 0.25696 0.25999 0.26586 0.26807 0.27416 0.28601 0.29397 0.30018 0.30621 0.30636 0.32035 0.33046 0.33323 0.33695 0.34843 0.34923 0.36059 0.36547 0.36832 0.37386 0.37842 0.38647 0.39883 0.40432 0.40887 0.41446 0.42113 0.42931 0.43035 0.44109 0.44501 0.44565 0.45330 0.46764 0.48171 0.48891 0.49496 0.49877 0.51626 0.53296 0.53677 0.54182 0.56147 0.56799 0.58234 0.59441 0.59728 0.60996 0.61378 0.63626 0.65032 0.65487 0.68116 0.69141 0.70623 0.72174 0.74652 0.75380 0.78407 0.79592 0.82933 0.84279 0.85604 0.86970 0.89068 0.89712 0.91786 0.92560 0.94886 0.96986 0.98128 0.98534 0.98862 1.00569 1.02436 1.02866 1.04490 1.04977 1.05991 1.07118 1.08940 1.09441 1.09757 1.11061 1.11954 1.12905 1.15518 1.15735 1.19352 1.20221 1.21432 1.23494 1.25952 1.26743 1.27785 1.30265 1.33529 1.37375 1.40068 1.45852 1.48353 1.50676 1.52500 1.63297 22.33366 22.45247 22.52467 22.54852 22.57612 22.59714 22.62359 22.62868 22.63818 22.66269 22.68937 22.70993 22.72374 22.73633 22.77138 22.79122 22.84314 31.53168 31.58007 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 N N 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 H -0.080534 -0.156220 -0.200295 -0.252552 -0.597192 0.479463 0.378302 -0.206219 -0.420022 -0.476612 0.407783 0.253097 -0.462885 -0.484873 -0.639578 -0.378452 -0.214421 -0.823989 -0.632914 0.238106 0.237175 0.236519 0.215237 0.242991 0.217612 0.179527 0.259006 0.235602 0.188129 0.220250 0.225816 0.229162 0.212540 0.233266 0.219973 0.216453 0.236217 0.235893 0.228639 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 N N C C C C C C C C C C C C C C C C C -0.080534 -0.156220 0.037811 -0.015376 -0.145436 0.479463 0.378302 -0.206219 -0.177030 -0.079473 0.407783 0.253097 -0.203879 -0.249271 -0.005383 -0.149290 -0.001881 -0.154298 0.067835 0.00000 -4.38896680e-01 -8.25809448e-01 4.81699923e-01 2.48259086e+02 -7.06848969e+00 1.99762875e+02 1.47509704e+00 -1.77467151e+01 1.33126498e+02 -23.4549 -9.5403 -0.0004 0.0002 0.0006 2.5546 7.2770 48.6238 70.2649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.0641 48.6137 70.2341 117.0455 132.1840 142.8182 149.8400 171.2384 223.9999 226.1696 230.4557 244.3305 249.4676 278.1648 293.0496 315.9712 349.1416 400.6109 424.3180 439.1245 473.8690 485.8256 525.5047 533.9531 555.7496 562.5788 602.5239 619.6234 657.4939 702.0974 717.7721 752.0603 775.7696 787.9674 792.5455 809.6424 842.1225 864.1626 876.5400 892.7420 947.5242 951.5949 960.8734 973.5384 994.6474 1024.8860 1032.1863 1042.8623 1051.0635 1057.4702 1088.2871 1112.9027 1116.8012 1124.5428 1148.2557 1153.3922 1161.9965 1171.1469 1191.9807 1200.7028 1202.6891 1211.6148 1244.1233 1262.8968 1271.7613 1283.4880 1310.6437 1315.6367 1330.8557 1355.3578 1361.7129 1376.0819 1384.2176 1391.9337 1418.2533 1431.0421 1433.8017 1453.3385 1460.6715 1461.2791 1465.1105 1468.3241 1474.4346 1476.6926 1486.2050 1490.7202 1500.2895 1562.1497 1611.9863 1627.0307 1694.0461 2788.4339 2856.9594 2954.8634 2958.2671 2961.8966 2969.8165 2971.3498 2995.2355 3004.6645 3026.3283 3030.9105 3045.3941 3068.5812 3080.9617 3102.3230 3103.8987 3116.0610 3132.2691 3153.0520 3209.2788 1.0699 3.6196 3.8636 2.4682 2.7337 1.5100 2.3990 1.9341 2.4717 1.3939 3.0372 2.8483 2.4805 3.7037 3.6418 3.1066 4.1947 3.1453 2.7582 3.0617 4.8038 4.4166 3.8991 4.0401 4.8008 4.6883 3.3998 4.4647 4.7878 2.9121 2.9305 1.4560 1.7863 4.2323 2.5070 2.1868 2.1151 3.1268 1.5682 2.7859 1.6854 2.0805 2.0193 1.7571 2.1545 2.2308 2.0837 1.9583 1.8392 1.7097 3.1847 1.4988 1.3043 2.7965 1.4576 1.6053 2.0014 1.3540 1.7547 1.4439 1.5504 1.3082 1.6970 1.7041 1.6183 2.0837 2.9845 1.4660 1.3058 1.5649 2.5757 1.9499 3.5272 1.2360 4.8643 1.6157 1.1679 1.1076 1.0627 1.0466 1.0442 1.0661 1.1298 2.4319 1.4952 1.0672 1.8254 6.7740 7.7550 8.7191 7.1927 1.0719 1.0567 1.0664 1.0531 1.0802 1.0601 1.0386 1.0843 1.0730 1.0967 1.0985 1.1018 1.0997 1.0977 1.0982 1.0919 1.0863 1.0909 1.0981 1.0977 0.0003 0.0050 0.0112 0.0199 0.0281 0.0181 0.0317 0.0334 0.0731 0.0420 0.0950 0.1002 0.0910 0.1688 0.1843 0.1827 0.3013 0.2974 0.2926 0.3478 0.6355 0.6142 0.6344 0.6787 0.8736 0.8742 0.7272 1.0100 1.2195 0.8458 0.8895 0.4852 0.6334 1.5482 0.9278 0.8446 0.8837 1.3758 0.7099 1.3082 0.8915 1.1100 1.0984 0.9812 1.2558 1.3806 1.3080 1.2548 1.1971 1.1264 2.2223 1.0937 0.9585 2.0836 1.1323 1.2582 1.5922 1.0942 1.4689 1.2265 1.3213 1.1315 1.5476 1.6014 1.5421 2.0224 3.0206 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