Gaussian 09 GINC-KIMIK2029 CBGUSER 000035210 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 281.65499999999986 0 1 AuxInfo=1/0/N:11,20,21,16,17,18,19,12,13,14,15,6,9,10,5,7,8,1,2,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClN2N2N2C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s7;s8;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24321.inp" -scrdir="/scratch/" chk=000035210.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 000035210 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 35 14 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 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 6 5 7 5 8 7 8 6 11 22 9 10 12 13 14 15 23 24 25 16 26 17 27 18 28 19 29 20 30 20 31 21 32 21 33 34 35 1.7959 1.3428 1.3395 1.3426 1.3428 1.3396 1.3427 1.4911 1.5341 1.0959 1.4467 1.4398 1.3948 1.395 1.3983 1.3985 1.0953 1.0958 1.0957 1.3949 1.0874 1.3949 1.0873 1.3949 1.0876 1.395 1.0875 1.3948 1.0861 1.3948 1.0861 1.395 1.0861 1.3948 1.0861 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 2 2 3 1 1 1 5 5 11 2 2 4 3 3 4 7 7 12 8 8 14 6 6 6 23 23 24 9 9 16 9 9 17 10 10 18 10 10 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 3 6 6 5 11 22 11 22 22 4 9 9 4 10 10 12 13 13 14 15 15 23 24 25 24 25 25 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 20 31 31 21 32 32 21 33 33 17 34 34 19 35 35 113.0872 113.3716 113.0878 126.633 116.6838 116.6832 110.3389 108.5047 105.5189 114.6318 109.3388 108.0914 127.1884 116.4011 116.4105 126.632 116.6788 116.6891 120.0281 119.9711 120.0007 120.2746 120.2225 119.5029 111.0153 111.7403 110.4213 108.1358 107.8586 107.5132 119.9946 121.7646 118.2379 119.9984 121.7654 118.2336 120.2512 121.5565 118.19 120.2487 121.5623 118.1864 120.0064 120.0158 119.9777 119.998 120.0224 119.9795 120.0034 120.0271 119.9693 119.9983 120.0232 119.9783 120.002 119.9954 120.0027 119.9955 119.9973 120.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 8 8 5 5 8 8 7 7 2 2 2 3 3 3 1 1 1 5 5 5 22 22 22 2 2 4 4 3 3 4 4 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 7 7 5 5 8 8 7 7 8 8 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 6 4 9 2 6 4 10 2 9 3 10 1 11 22 1 11 22 23 24 25 23 24 25 23 24 25 12 13 12 13 14 15 14 15 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 21 32 21 32 21 33 21 33 17 34 17 34 16 34 16 34 19 35 19 35 18 35 18 35 0.0108 179.9369 0.0 -179.9483 -0.0181 -179.9442 0.0162 179.9353 -0.0015 179.9468 -0.0074 -179.9264 64.0543 -58.7882 179.6808 -116.0122 121.1454 -0.3857 58.9263 -61.8826 178.5028 -177.2479 61.9432 -57.6714 -55.0371 -175.846 64.5394 149.9517 -29.9527 -30.0023 150.0933 -149.9268 30.182 30.0005 -149.8908 -179.9001 -0.5287 0.0042 179.3756 179.909 -0.6827 0.0046 179.4129 -179.9081 0.6597 -0.016 -179.4483 179.9206 0.5198 0.0285 -179.3723 -0.0187 179.8648 -179.412 0.4714 0.0009 179.8672 -179.428 0.4383 -0.0022 -179.8782 179.4489 -0.4271 -0.0227 -179.8816 179.398 -0.4609 0.0242 -179.9891 -179.8593 0.1274 -0.0153 179.998 -179.8817 0.1316 0.0082 179.9999 179.8842 -0.1241 0.0042 -179.9875 179.8632 -0.1284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10827 LenP2D= 34384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.99D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00317 0.00598 0.01460 0.01942 0.01949 0.02052 0.02109 0.02129 0.02136 0.02139 0.02153 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02163 0.02169 0.02203 0.02329 0.02442 0.02487 0.03144 0.03909 0.04100 0.05559 0.05736 0.05871 0.10705 0.14156 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16029 0.16072 0.16204 0.17901 0.21644 0.22000 0.22001 0.22004 0.22017 0.22803 0.23484 0.23930 0.24973 0.24998 0.25001 0.25003 0.25062 0.25170 0.25926 0.28653 0.29267 0.33845 0.34149 0.34178 0.34210 0.34329 0.35100 0.35111 0.35132 0.35209 0.35262 0.35264 0.35266 0.35270 0.35275 0.35644 0.39041 0.40982 0.42140 0.42243 0.42276 0.43025 0.46006 0.46242 0.46366 0.46468 0.46476 0.46484 0.46493 0.48641 0.51886 0.52218 0.55887 0.56358 0.57120 0.62202 RFO step: Lambda=-4.37488801D-07. 1 2 3 0.00208914 0.00000231 0.00000000 0.00000146 0.00000022 0.00000022 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 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 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 3.62912 2.57662 2.60151 2.57863 2.60776 2.59405 2.59005 2.86048 2.88182 2.07692 2.79888 2.79857 2.68569 2.68602 2.68588 2.68614 2.08283 2.08060 2.09209 2.66302 2.06694 2.66332 2.06713 2.66296 2.06703 2.66338 2.06701 2.67585 2.07008 2.67548 2.06999 2.67600 2.07009 2.67542 2.06999 2.07094 2.07093 2.01772 2.01572 2.03792 2.18663 2.06329 2.03326 1.85630 1.89768 1.79915 2.00954 1.90169 1.98325 2.15423 2.06223 2.06673 2.15401 2.06022 2.06896 2.10005 2.09648 2.08665 2.09997 2.09614 2.08708 1.92761 1.92757 1.91077 1.91361 1.89428 1.88927 2.09679 2.06962 2.11677 2.09627 2.06893 2.11797 2.09637 2.06970 2.11712 2.09616 2.06889 2.11813 2.09668 2.09257 2.09394 2.09707 2.09201 2.09410 2.09672 2.09266 2.09381 2.09682 2.09209 2.09428 2.09290 2.09511 2.09518 2.09323 2.09480 2.09516 0.01806 -3.12705 -0.00719 3.13602 -0.01420 3.13086 -0.00096 3.13996 -0.00604 3.13392 0.01036 -3.13056 1.42082 -0.68212 -2.93369 -1.72398 2.45626 0.20470 1.00155 -1.11819 3.08637 3.08168 0.96195 -1.11668 -0.99089 -3.11062 1.09394 3.10885 -0.03393 -0.03121 3.10920 -3.12807 0.01453 0.01288 -3.12771 -3.14073 0.00167 0.00204 -3.13875 -3.14143 -0.00386 -0.00101 3.13656 3.14099 -0.00157 -0.00160 3.13903 -3.14120 0.00329 0.00138 -3.13732 -0.00142 3.14090 3.13935 -0.00152 -0.00064 3.13898 -3.13809 0.00153 0.00064 -3.14153 -3.13996 0.00105 -0.00021 -3.14013 3.13840 -0.00151 -0.00024 -3.14045 3.14062 0.00042 0.00127 3.14148 -3.13835 0.00186 0.00054 3.14083 -3.14047 -0.00018 -0.00075 -3.14104 3.13916 -0.00113 0.00031 -0.00016 0.00002 0.00003 -0.00004 -0.00011 -0.00006 -0.00006 -0.00006 -0.00003 -0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00006 -0.00001 0.00000 0.00009 -0.00003 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00095 -0.00014 0.00020 0.00005 0.00003 0.00008 0.00012 0.00025 -0.00005 -0.00002 -0.00006 0.00006 0.00012 0.00014 0.00009 0.00010 -0.00005 0.00001 0.00000 -0.00007 0.00001 -0.00008 0.00002 -0.00005 0.00000 -0.00006 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00005 -0.00004 0.00011 0.00016 -0.00026 -0.00032 -0.00004 -0.00041 0.00005 -0.00006 0.00066 -0.00001 -0.00007 0.00009 0.00002 0.00000 -0.00002 0.00000 -0.00008 0.00009 -0.00003 -0.00010 0.00014 0.00007 -0.00009 -0.00022 0.00009 0.00010 0.00004 -0.00008 -0.00035 0.00043 -0.00009 -0.00037 0.00046 -0.00011 -0.00032 0.00043 -0.00011 -0.00033 0.00044 -0.00001 0.00007 -0.00006 0.00000 0.00006 -0.00005 -0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00006 0.00010 -0.00004 -0.00005 0.00010 -0.00005 -0.00005 0.00109 0.00050 -0.00007 -0.00038 -0.00092 -0.00035 -0.00028 0.00015 -0.00099 -0.00067 0.00117 0.00074 0.00123 0.00147 0.00057 0.00069 0.00094 0.00004 -0.00016 -0.00026 -0.00013 -0.00057 -0.00066 -0.00053 0.00000 -0.00010 0.00003 -0.00101 -0.00092 -0.00131 -0.00122 0.00179 0.00173 0.00220 0.00214 0.00024 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0.00005 -0.00004 -0.00036 -0.00009 -0.00015 -0.00003 0.00006 0.00011 0.00004 0.00008 -0.00005 -0.00003 0.00005 -0.00010 0.00002 -0.00009 -0.00002 -0.00007 0.00001 -0.00007 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00007 0.00012 -0.00019 -0.00094 -0.00022 -0.00070 0.00071 0.00010 0.00076 -0.00007 0.00013 -0.00006 -0.00002 0.00018 -0.00016 -0.00015 0.00010 0.00005 -0.00010 0.00001 0.00010 0.00019 -0.00007 -0.00005 0.00005 -0.00002 -0.00010 -0.00003 -0.00028 0.00030 -0.00006 -0.00028 0.00035 -0.00006 -0.00026 0.00033 -0.00008 -0.00024 0.00032 -0.00003 0.00014 -0.00011 -0.00001 0.00013 -0.00012 -0.00003 0.00014 -0.00011 -0.00003 0.00014 -0.00012 0.00009 -0.00005 -0.00004 0.00010 -0.00005 -0.00005 0.00112 0.00092 -0.00008 -0.00074 -0.00096 -0.00076 -0.00024 -0.00040 -0.00098 -0.00032 0.00115 0.00131 0.00256 0.00307 0.00135 0.00237 0.00289 0.00116 -0.00062 -0.00076 -0.00056 -0.00153 -0.00166 -0.00147 -0.00005 -0.00018 0.00001 -0.00028 -0.00024 -0.00090 -0.00086 0.00323 0.00305 0.00308 0.00290 0.00015 0.00021 0.00011 0.00017 -0.00014 -0.00005 -0.00010 -0.00001 -0.00033 -0.00033 -0.00016 -0.00015 0.00006 0.00008 -0.00012 -0.00009 0.00003 -0.00014 -0.00003 -0.00020 -0.00005 -0.00011 -0.00014 -0.00020 0.00027 0.00025 0.00027 0.00025 0.00027 0.00029 0.00025 0.00027 -0.00018 -0.00004 -0.00001 0.00013 0.00019 0.00006 0.00025 0.00012 -0.00012 -0.00013 -0.00009 -0.00011 -0.00016 -0.00014 -0.00018 -0.00017 3.63119 2.57626 2.60174 2.57879 2.60768 2.59388 2.59009 2.86044 2.88147 2.07683 2.79874 2.79854 2.68575 2.68613 2.68592 2.68622 2.08278 2.08057 2.09214 2.66292 2.06697 2.66323 2.06711 2.66289 2.06704 2.66330 2.06700 2.67582 2.07007 2.67548 2.06998 2.67598 2.07008 2.67540 2.06998 2.07094 2.07093 2.01772 2.01566 2.03798 2.18670 2.06341 2.03307 1.85536 1.89746 1.79844 2.01025 1.90180 1.98401 2.15416 2.06236 2.06667 2.15399 2.06040 2.06880 2.09990 2.09658 2.08670 2.09987 2.09614 2.08717 1.92779 1.92750 1.91072 1.91366 1.89427 1.88917 2.09676 2.06935 2.11707 2.09621 2.06865 2.11832 2.09630 2.06943 2.11745 2.09608 2.06864 2.11845 2.09665 2.09271 2.09383 2.09706 2.09214 2.09398 2.09669 2.09280 2.09370 2.09679 2.09223 2.09416 2.09299 2.09506 2.09514 2.09333 2.09475 2.09510 0.01918 -3.12613 -0.00728 3.13528 -0.01516 3.13009 -0.00120 3.13956 -0.00702 3.13360 0.01151 -3.12925 1.42338 -0.67905 -2.93234 -1.72161 2.45915 0.20586 1.00093 -1.11894 3.08581 3.08016 0.96029 -1.11814 -0.99094 -3.11080 1.09395 3.10857 -0.03417 -0.03211 3.10834 -3.12484 0.01757 0.01596 -3.12481 -3.14058 0.00187 0.00215 -3.13858 -3.14157 -0.00391 -0.00111 3.13654 3.14066 -0.00190 -0.00175 3.13888 -3.14114 0.00337 0.00127 -3.13741 -0.00139 3.14076 3.13932 -0.00172 -0.00069 3.13887 -3.13823 0.00133 0.00091 -3.14128 -3.13969 0.00130 0.00006 -3.13983 3.13865 -0.00125 -0.00042 -3.14049 3.14061 0.00055 0.00147 3.14153 -3.13809 0.00198 0.00042 3.14070 -3.14057 -0.00029 -0.00091 -3.14119 3.13898 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000033 0.009710 0.002089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.786985e-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 1 2 2 3 3 4 4 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 6 5 7 5 8 7 8 6 11 22 9 10 12 13 14 15 23 24 25 16 26 17 27 18 28 19 29 20 30 20 31 21 32 21 33 34 35 1.9204 1.3635 1.3767 1.3646 1.38 1.3727 1.3706 1.5137 1.525 1.0991 1.4811 1.4809 1.4212 1.4214 1.4213 1.4214 1.1022 1.101 1.1071 1.4092 1.0938 1.4094 1.0939 1.4092 1.0938 1.4094 1.0938 1.416 1.0954 1.4158 1.0954 1.4161 1.0954 1.4158 1.0954 1.0959 1.0959 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 5 5 7 2 2 3 1 1 1 5 5 11 2 2 4 3 3 4 7 7 12 8 8 14 6 6 6 23 23 24 9 9 16 9 9 17 10 10 18 10 10 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 3 6 6 5 11 22 11 22 22 4 9 9 4 10 10 12 13 13 14 15 15 23 24 25 24 25 25 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 20 31 31 21 32 32 21 33 33 17 34 34 19 35 35 115.6066 115.4923 116.764 125.2846 118.2179 116.4972 106.3584 108.729 103.0836 115.1379 108.9591 113.6317 123.4283 118.1569 118.4147 123.4156 118.0419 118.5424 120.3242 120.1194 119.5564 120.3197 120.0997 119.5806 110.4437 110.4416 109.4791 109.6418 108.5345 108.2472 120.1374 118.5807 121.2818 120.1077 118.541 121.3509 120.113 118.5848 121.3022 120.1012 118.5385 121.3601 120.1307 119.8954 119.9738 120.1534 119.8635 119.983 120.1332 119.9006 119.9662 120.1387 119.8678 119.9935 119.9142 120.0409 120.0449 119.9332 120.0233 120.0435 -DE/DX = 0.0|-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 = 0.0001|-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 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 7 7 5 5 8 8 5 5 8 8 7 7 2 2 2 3 3 3 1 1 1 5 5 5 22 22 22 2 2 4 4 3 3 4 4 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 7 7 5 5 8 8 7 7 8 8 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 3 6 4 9 2 6 4 10 2 9 3 10 1 11 22 1 11 22 23 24 25 23 24 25 23 24 25 12 13 12 13 14 15 14 15 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 21 32 21 32 21 33 21 33 17 34 17 34 16 34 16 34 19 35 19 35 18 35 18 1.035 -179.1665 -0.4121 179.6808 -0.8136 179.3848 -0.0548 179.9064 -0.3463 179.5606 0.5934 -179.3676 81.4071 -39.0826 -168.0878 -98.7766 140.7336 11.7284 57.3844 -64.0673 176.8361 176.5674 55.1156 -63.981 -56.7738 -178.2256 62.6779 178.1237 -1.9441 -1.7881 178.144 -179.225 0.8322 0.7381 -179.2046 -179.9506 0.0955 0.1169 -179.837 -179.9906 -0.2211 -0.058 179.7116 179.9655 -0.0899 -0.0914 179.8531 -179.9776 0.1883 0.0792 -179.7549 -0.0812 179.9605 179.8715 -0.0868 -0.0365 179.8504 -179.7995 0.0875 0.0366 -179.9966 -179.9064 0.0604 -0.0123 -179.9161 179.8171 -0.0868 -0.0138 -179.9344 179.9444 0.0238 0.0728 179.9934 -179.814 0.1066 0.0308 179.9562 -179.9359 -0.0105 -0.0431 -179.9684 179.8607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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4.251999 4.904536 5.615650 6.472123 6.116873 3.807291 7.356554 2.452837 7.759980 7.503734 8.616622 2.829971 1.409399 8.849622 9.809247 2.451629 0.000000 7.967950 5.109371 7.064379 5.113611 6.429777 7.511116 4.314663 6.445445 2.833559 7.495248 7.473634 2.448310 2.448564 7.372685 8.850035 1.415996 1.415805 8.626372 9.916384 0.000000 8.275584 7.063355 5.108803 5.114044 6.430036 7.482214 6.447441 4.314086 7.496418 2.833150 8.729035 7.372907 8.851461 2.448387 2.448378 8.625874 9.917024 1.416080 1.415771 9.821013 0.000000 2.419018 3.360855 2.496870 4.702762 2.140148 1.099058 4.454031 3.869961 5.780839 4.814919 2.208450 6.968823 6.126843 6.189208 4.704027 8.218758 7.519647 7.222467 6.001744 8.461799 7.146332 0.000000 2.955235 3.980703 4.544674 6.129825 3.505367 2.171316 5.336945 5.756789 6.239806 6.976117 1.102188 7.618735 6.005007 8.237632 7.114081 8.604135 7.217512 9.416868 8.453867 8.432901 9.515832 2.542807 0.000000 3.018712 2.652297 4.115095 5.020752 2.800098 2.170401 3.969631 5.031549 4.622241 6.434063 1.101008 6.027734 4.237269 7.515634 6.927611 6.907740 5.419958 8.823271 8.329351 6.654450 9.184965 3.110897 1.800794 0.000000 3.806856 3.212983 3.806602 5.109893 2.854763 2.162689 4.388437 4.824716 5.297222 6.037627 1.107087 6.577809 5.244487 7.195753 6.324732 7.595585 6.478168 8.388721 7.656496 7.556047 8.593690 2.566989 1.793381 1.789186 0.000000 7.109424 4.076292 4.890553 2.479250 4.928198 6.391410 2.710977 3.790202 2.168756 4.411101 6.938121 1.093779 3.438841 4.002868 5.830173 2.186988 3.923029 5.194989 6.702277 3.447930 6.439087 7.029980 8.017416 6.560860 6.911211 0.000000 4.863744 2.466116 4.878682 4.068579 3.775270 4.421327 2.706255 4.940719 2.168555 6.369162 4.177566 3.438622 1.093879 6.917242 7.419930 3.923578 2.187944 8.325761 8.747215 3.448621 9.149403 5.476034 5.054062 3.265524 4.471743 4.327125 0.000000 7.210340 4.892265 4.079585 2.481513 4.931208 6.383986 3.795067 2.710972 4.413944 2.168928 7.380938 4.003657 5.832952 1.093825 3.439262 5.194319 6.703657 2.187212 3.923581 6.439217 3.448182 6.571162 8.387016 7.444254 7.285612 3.011465 6.384603 0.000000 5.241980 4.875298 2.462328 4.066589 3.773314 4.382980 4.938661 2.705740 6.366877 2.168530 5.702907 6.913955 7.418697 3.438898 1.093813 8.322467 8.745536 3.923621 2.188011 9.147031 3.448479 3.830837 6.320625 6.359773 5.686111 6.380633 7.310659 4.327328 0.000000 8.913311 5.877947 7.241094 4.905813 7.006727 8.341559 4.689275 6.260979 3.445176 6.930588 8.598102 2.173630 3.925366 6.407095 8.351000 1.095438 3.443961 7.456390 9.177650 2.180582 8.787360 9.137047 9.645821 7.971533 8.584428 2.523182 5.019006 5.345834 8.893983 0.000000 7.240237 4.895432 7.233459 5.876132 6.246107 6.941031 4.686706 7.021440 3.444942 8.321918 6.564734 3.924849 2.173395 8.546471 9.535122 3.444009 1.095392 9.906990 10.769950 2.180470 10.940274 7.997646 7.356630 5.568343 6.767386 5.018407 2.523975 7.774046 9.586956 4.349071 0.000000 9.116389 7.242170 5.879672 4.907938 7.008847 8.323912 6.265586 4.689158 6.934103 3.445073 9.450204 6.409653 8.354347 2.173662 3.925486 7.457718 9.179981 1.095444 3.444115 8.788967 2.180581 8.252540 10.379679 9.681848 9.297951 5.348298 8.898157 2.523594 5.019056 7.379859 10.261404 0.000000 7.647268 7.231095 4.892941 5.875655 6.244955 6.902182 7.021489 4.686438 8.321582 3.444997 8.200496 8.545362 9.535359 3.925360 2.173466 9.905560 10.769667 3.444300 1.095392 10.939467 2.180552 6.281792 8.786400 8.871357 8.099775 7.772512 9.588144 5.018961 2.524191 10.259062 11.702118 4.349200 0.000000 8.961343 6.179230 8.160274 6.184091 7.510323 8.554063 5.410560 7.525977 3.929455 8.538866 8.445436 3.440582 3.440810 8.340322 9.908182 2.181682 2.181553 9.549136 10.942648 1.095897 10.785530 9.522419 9.373696 7.579693 8.522361 4.355823 4.356629 7.366873 10.230132 2.511907 2.511911 9.634907 11.978295 0.000000 9.288145 8.159240 6.178495 6.184640 7.510484 8.523584 7.528132 5.409978 8.540296 3.929041 9.777509 8.340976 9.909770 3.440515 3.440668 9.549041 10.943483 2.181564 2.181503 10.785814 1.095892 8.134162 10.538541 10.261124 9.624259 7.367304 10.232578 4.355933 4.356591 9.633765 11.979246 2.511574 2.512025 11.722797 0.000000 0.2950049 0.2023128 0.1258772 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= 232 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10743 LenP2D= 33988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.87D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 233 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1279.02066050513 -1279.10665380449 -0.085993299354 -1279.30428264558 -0.197628841093 -1279.30832683808 -0.004044192496 -1279.32467758740 -0.016350749325 -1279.32599237460 -0.001314787198 -1279.32608495118 -0.000092576581 -1279.32609958865 -0.000014637471 -1279.32610269619 -0.000003107537 -1279.32630481408 -0.000202117894 -1279.32630515620 -0.000000342117 -1279.32630507075 0.000000085451 -1279.32630527512 -0.000000204373 -1279.32630528584 -0.000000010719 -1279.32630528724 -0.000000001396 -1279.32630528725 -0.000000000014 -1279.32630528724 0.000000000006 -1279.32630529 17 1.275527348462e+03 -6.258204406990e+03 2.073463429126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77803591e-01 7.06882926e-01 6.19131588e-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 17 7 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 -0.016485944 -0.012933264 -0.033780242 -0.003455317 -0.015502904 0.001074887 0.003097856 -0.018610876 -0.000032307 0.005048147 0.008151283 0.001900032 -0.004797579 -0.029354559 -0.000139047 0.014746407 -0.012316842 0.032003231 -0.030730454 0.021588687 -0.000589203 0.023848593 0.017024853 0.000145889 -0.001109625 0.000529683 -0.000052943 0.009148605 0.003822099 -0.000501324 -0.003122466 0.004523067 0.002270295 0.003209943 0.016464664 0.006381745 -0.013655002 -0.010043326 -0.006891400 -0.002390275 0.014986718 0.005777856 0.009704812 -0.011424296 -0.005935461 0.001690352 0.008964953 0.004444863 -0.007303258 -0.004669280 -0.004541937 -0.000484719 0.008361854 0.004253146 0.006062613 -0.005715655 -0.004404658 -0.011670836 0.007862396 -0.000462333 0.012473424 0.006006281 -0.000508196 0.004375409 0.002733474 -0.001512708 0.001489977 -0.004951060 -0.001896713 -0.003998347 0.003008370 -0.002216803 0.004226726 0.002647390 0.005339852 0.006685319 -0.002467164 -0.000181990 0.005008440 -0.005378186 0.000597678 -0.006869130 -0.001460849 -0.000122545 -0.005534890 -0.004501440 0.000523214 0.000161810 0.005766731 0.002639668 -0.005079150 -0.002462806 -0.002893208 0.000583005 0.005696552 0.002652989 0.004578379 -0.003161261 -0.002865565 -0.005629607 0.003813515 -0.000242244 0.006176783 0.003001201 -0.000234519 0.033780242 0.009519811 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1279.35456099753 -1279.35460004088 -0.000039043344 -1279.35459948793 0.000000552952 -1279.35460051703 -0.000001029103 -1279.35460062621 -0.000000109180 -1279.35460064731 -0.000000021100 -1279.35460064859 -0.000000001278 -1279.35460064862 -0.000000000029 -1279.35460064863 -0.000000000009 -1279.35460065 9 1.273971192874e+03 -6.191862623137e+03 2.041310861666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.682731 -14.021530 -14.021018 -14.020771 -9.999408 -9.999345 -9.999194 -9.971765 -9.928516 -9.928339 -9.920949 -9.920818 -9.917161 -9.917025 -9.916699 -9.916609 -9.916229 -9.916040 -9.915311 -9.915285 -9.900239 -9.161276 -6.987107 -6.973565 -6.973191 -0.955986 -0.846418 -0.845205 -0.786268 -0.785681 -0.769378 -0.707366 -0.700741 -0.685632 -0.685058 -0.681039 -0.632119 -0.625098 -0.577410 -0.562137 -0.554286 -0.537179 -0.529346 -0.505206 -0.487393 -0.470807 -0.442779 -0.427132 -0.423084 -0.418154 -0.405637 -0.403001 -0.398467 -0.392300 -0.384223 -0.382291 -0.380582 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-0.00072 -0.28398 -0.07498 0.35351 0.11039 -0.00324 -0.41868 0.80548 -2.53721 0.02945 -1.91384 0.00888 -0.38503 0.00000 0.41242 -0.10131 0.70675 1.45216 0.20225 -0.40545 -0.32316 0.83361 -0.49720 -0.03171 0.10144 -0.26394 -0.32403 0.28531 -0.86663 0.24655 -0.03166 -0.05062 -0.36353 0.33756 0.59264 0.09718 -0.61102 0.36943 0.56347 -0.19148 -0.07956 -0.49438 0.06470 0.03830 -0.06447 -0.06259 0.11973 0.04128 0.35233 0.87485 -2.12165 1.36993 -0.37970 1.44933 1.32966 -0.39600 0.25787 0.09447 2.02034 1.79756 -0.41398 0.81856 0.29912 -1.43498 1.21065 0.88013 -0.08286 0.00241 0.00276 0.00160 0.00039 -0.04674 0.04222 0.00739 0.07069 0.07152 -0.00139 0.00489 -0.01223 0.04421 -0.04742 -0.00256 0.01141 0.04960 -0.03201 0.06070 -0.01123 0.02269 -0.00725 -0.00616 -0.00386 0.00003 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22402 0.97428 1.01194 1.08244 0.93609 1.80225 1.80067 1.78418 0.22781 0.22813 0.22948 0.91221 0.88946 0.67911 0.96542 0.95695 0.61900 1.15975 0.83022 0.88769 0.75822 1.11021 0.96924 0.85186 0.20607 -0.02903 0.28450 1.15977 0.83020 0.89011 0.75665 1.08013 0.99519 0.84939 0.17143 0.01301 0.28790 1.15973 0.83023 0.88458 0.75773 0.92572 1.15696 0.85183 -0.11743 0.31374 0.29142 1.17447 0.81404 0.78372 0.32069 0.86379 0.92734 0.73835 0.19046 -0.15095 0.21935 1.17451 0.81388 0.72475 0.84741 0.96156 0.87515 0.70343 0.18534 0.12946 0.07362 1.17447 0.81390 0.78379 0.35953 0.91557 0.88309 0.73473 0.03952 0.14146 0.20696 1.17447 0.81389 0.78376 0.36243 0.92627 0.87179 0.73407 0.00232 0.18902 0.20758 1.17434 0.81380 0.75286 0.48961 0.90346 0.91879 0.78855 -0.14480 -0.21116 0.22459 1.17434 0.81380 0.75316 0.48632 0.89866 0.92334 0.78854 -0.12426 -0.23015 0.22467 1.17423 0.81435 0.72738 0.67391 0.89911 0.92746 0.89128 0.16928 0.20588 0.15976 1.17440 0.81397 0.75549 0.56210 0.95714 0.91666 0.73118 0.13237 0.08123 0.22376 1.17440 0.81397 0.75568 0.56380 0.91155 0.96409 0.72890 0.02896 0.18260 0.22172 1.17440 0.81397 0.75551 0.56241 0.95240 0.92114 0.73116 0.11044 0.10369 0.22362 1.17440 0.81397 0.75574 0.56298 0.91338 0.96267 0.72851 0.02033 0.19240 0.22151 1.17441 0.81412 0.75419 0.52964 0.91161 0.94255 0.75279 -0.05506 0.15899 0.24673 1.17441 0.81412 0.75420 0.53136 0.93891 0.91582 0.75214 0.12908 -0.02513 0.24627 1.17441 0.81412 0.75428 0.52918 0.91220 0.94190 0.75277 -0.05077 0.15478 0.24661 1.17441 0.81412 0.75420 0.53154 0.93561 0.91911 0.75213 0.10635 -0.00258 0.24624 1.17445 0.81413 0.75948 0.52970 0.93399 0.92273 0.73472 0.09349 0.02491 0.23823 1.17445 0.81413 0.75954 0.52955 0.93742 0.91933 0.73460 0.11464 0.00379 0.23819 0.50999 0.18984 0.50844 0.25093 0.50538 0.23567 0.50587 0.27735 0.51177 0.22010 0.51093 0.21400 0.51175 0.22002 0.51091 0.21085 0.51559 0.25363 0.51549 0.25280 0.51557 0.25358 0.51548 0.25269 0.51542 0.25213 0.51543 0.25213 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 Cl N 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 -0.067280 -0.028736 -0.033783 -0.054506 0.118743 -0.489125 -0.053016 -0.065610 0.289966 0.291573 -0.642645 -0.348286 -0.345666 -0.348731 -0.345891 -0.229967 -0.231184 -0.229472 -0.231139 -0.225831 -0.225650 0.300176 0.240629 0.258948 0.216773 0.268129 0.275065 0.268231 0.278236 0.230781 0.231703 0.230852 0.231826 0.232442 0.232444 0.00000 7.93536187e-02 8.18714631e-01 8.23776595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2017 2.0810 2.0938 2.9589 -105.3527 -118.8191 -136.4643 -0.9626 -1.2287 -8.6769 14.8593 1.3930 -16.2523 -0.9626 -1.2287 -8.6769 15.2084 141.2996 25.0752 0.2128 71.5423 7.7646 -1.0832 25.3669 44.7339 2.5449 -5486.2525 -4072.9570 -415.8380 -69.8233 22.7988 -74.0402 -322.3233 47.2388 -186.3971 -1611.2585 -1306.4891 -840.0534 -61.2401 -4.3932 -10.2250 0 -1279.3546006 8.432E-9 6.714E-5 11.047536,1.0356391,-12.0831751,-0.7156685,-0.9135087,-6.4510679 C01 [X(C17H14Cl1N3)] 0.0793536 0.8187146 0.8237766 @ -0.000052157 -0.000073004 -0.000298801 0.000155924 -0.000099001 0.000005161 0.000021442 0.000039725 0.000022685 -0.000051560 -0.000087433 -0.000043471 -0.000158219 0.000014633 -0.000072583 0.000017058 0.000138657 0.000482022 0.000036223 0.000102560 0.000034678 -0.000003106 0.000001219 0.000005362 0.000050008 -0.000023918 -0.000015659 -0.000040144 0.000002447 0.000000981 0.000055329 -0.000019403 -0.000095490 -0.000027440 0.000005128 -0.000010593 -0.000043810 0.000017538 0.000010380 0.000025422 0.000001519 0.000010159 0.000032647 0.000007383 -0.000007533 0.000023254 -0.000009056 -0.000010327 0.000021490 -0.000021284 -0.000004051 -0.000020090 -0.000003448 0.000005741 -0.000017390 -0.000017334 -0.000003396 0.000015530 0.000000246 0.000009634 -0.000014115 -0.000009871 -0.000001727 -0.000018004 0.000007084 -0.000047575 -0.000013485 0.000016176 0.000016699 0.000000975 0.000000399 0.000010016 -0.000007479 -0.000006569 0.000017961 0.000005804 -0.000003704 0.000005462 0.000007646 0.000011673 -0.000007650 -0.000003106 -0.000007974 0.000000355 -0.000004498 0.000006267 -0.000004816 -0.000012234 -0.000006826 -0.000007231 0.000001982 0.000018297 0.000002463 0.000013508 -0.000011502 -0.000005585 0.000000315 0.000014918 -0.000000494 0.000006731 -0.000000920 -0.000001414 -0.000004449 -0.000004621 -0.000001362 281.65499999999986 AuxInfo=1/0/N:11,20,21,16,17,18,19,12,13,14,15,6,9,10,5,7,8,1,2,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClN2N2N2C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s7;s8;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000035210 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.65499999999986 0 1 AuxInfo=1/0/N:11,20,21,16,17,18,19,12,13,14,15,6,9,10,5,7,8,1,2,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClN2N2N2C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s7;s8;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24991.inp" -scrdir="/scratch/" chk=000035210-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 000035210 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 35 14 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 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000408 0.000066 0.059816 0.012422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.212136e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1597.2259747198 246 572 246 77 77 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 35 35 35 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 0 281.65499999999986 AuxInfo=1/0/N:11,20,21,16,17,18,19,12,13,14,15,6,9,10,5,7,8,1,2,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClN2N2N2C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s7;s8;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.385787 0.000000 3.559114 2.422925 0.000000 5.113462 2.421083 2.421990 0.000000 2.759870 1.363488 1.364555 2.723470 0.000000 1.920448 2.470250 2.448752 4.237018 1.513701 0.000000 4.538779 1.376661 2.749729 1.372712 2.318790 3.712526 0.000000 4.669002 2.749335 1.379969 1.370594 2.321037 3.701145 2.336097 0.000000 5.579935 2.452185 4.230830 2.452131 3.678273 4.922324 1.481106 3.693801 0.000000 5.799984 4.230241 2.453366 2.451813 3.679611 4.901800 3.695113 1.480938 4.903733 0.000000 2.809712 2.940949 3.698994 5.089202 2.564780 1.524995 4.275192 4.810813 5.195372 6.096704 0.000000 6.849812 3.750630 5.099420 2.852185 4.836351 6.196113 2.517747 4.222361 1.421206 5.114622 6.555976 0.000000 5.627279 2.844333 5.093415 3.747675 4.206934 5.128799 2.515312 4.851222 1.421378 6.176248 5.056139 2.456230 0.000000 7.027087 5.100042 3.752817 2.853465 4.838532 6.180720 4.225821 2.517631 5.116411 1.421307 7.297011 4.924556 6.505432 0.000000 5.956005 5.091318 2.842629 3.746733 4.206421 5.096591 4.851014 2.514972 6.175405 1.421442 6.386459 6.503385 7.365934 2.456674 0.000000 7.937442 4.904918 6.474961 4.261269 6.100890 7.375131 3.809245 5.631394 2.452912 6.492631 7.571128 1.409207 2.829930 6.187531 7.892721 0.000000 6.912001 4.253589 6.470282 4.904744 5.616093 6.506149 3.807589 6.116165 2.452836 7.356459 6.320048 2.829461 1.409370 7.504607 8.615977 2.451351 0.000000 8.167173 6.475172 4.906005 4.262565 6.102394 7.354387 5.634805 3.808901 6.494856 2.452672 8.523372 6.188562 7.895026 1.409176 2.830043 7.372468 8.850929 0.000000 7.268213 6.468496 4.251999 4.904536 5.615650 6.472123 6.116873 3.807291 7.356555 2.452837 7.759979 7.503734 8.616623 2.829972 1.409399 8.849623 9.809247 2.451629 0.000000 7.967950 5.109372 7.064380 5.113611 6.429777 7.511117 4.314664 6.445445 2.833559 7.495248 7.473634 2.448311 2.448564 7.372685 8.850035 1.415996 1.415805 8.626373 9.916385 0.000000 8.275584 7.063354 5.108803 5.114043 6.430036 7.482213 6.447441 4.314086 7.496418 2.833150 8.729034 7.372907 8.851460 2.448387 2.448378 8.625874 9.917023 1.416080 1.415771 9.821013 0.000000 2.419019 3.360855 2.496870 4.702761 2.140147 1.099057 4.454031 3.869962 5.780839 4.814919 2.208449 6.968823 6.126843 6.189209 4.704028 8.218757 7.519647 7.222467 6.001745 8.461800 7.146332 0.000000 2.955235 3.980703 4.544674 6.129825 3.505367 2.171316 5.336946 5.756789 6.239806 6.976118 1.102188 7.618735 6.005007 8.237633 7.114081 8.604135 7.217512 9.416867 8.453867 8.432902 9.515832 2.542807 0.000000 3.018712 2.652297 4.115095 5.020751 2.800097 2.170401 3.969631 5.031549 4.622241 6.434062 1.101008 6.027734 4.237269 7.515633 6.927610 6.907740 5.419958 8.823270 8.329350 6.654451 9.184965 3.110896 1.800794 0.000000 3.806856 3.212983 3.806602 5.109893 2.854763 2.162690 4.388438 4.824716 5.297223 6.037627 1.107086 6.577809 5.244487 7.195754 6.324732 7.595585 6.478168 8.388721 7.656496 7.556048 8.593690 2.566988 1.793380 1.789186 0.000000 7.109424 4.076292 4.890553 2.479250 4.928198 6.391410 2.710976 3.790201 2.168755 4.411101 6.938120 1.093779 3.438841 4.002868 5.830173 2.186989 3.923029 5.194989 6.702277 3.447930 6.439087 7.029979 8.017415 6.560860 6.911211 0.000000 4.863745 2.466116 4.878682 4.068579 3.775271 4.421328 2.706255 4.940719 2.168555 6.369162 4.177566 3.438622 1.093879 6.917242 7.419930 3.923577 2.187943 8.325760 8.747215 3.448621 9.149403 5.476034 5.054062 3.265525 4.471744 4.327124 0.000000 7.210340 4.892264 4.079585 2.481513 4.931208 6.383986 3.795066 2.710972 4.413943 2.168928 7.380937 4.003657 5.832952 1.093825 3.439262 5.194318 6.703656 2.187212 3.923582 6.439217 3.448182 6.571162 8.387016 7.444253 7.285612 3.011465 6.384603 0.000000 5.241980 4.875298 2.462327 4.066588 3.773314 4.382979 4.938661 2.705740 6.366877 2.168530 5.702906 6.913954 7.418697 3.438899 1.093813 8.322467 8.745536 3.923621 2.188012 9.147031 3.448479 3.830837 6.320625 6.359772 5.686111 6.380632 7.310659 4.327328 0.000000 8.913311 5.877948 7.241094 4.905813 7.006727 8.341559 4.689275 6.260979 3.445176 6.930587 8.598102 2.173630 3.925367 6.407095 8.351000 1.095439 3.443961 7.456389 9.177650 2.180583 8.787359 9.137047 9.645822 7.971533 8.584429 2.523182 5.019005 5.345834 8.893983 0.000000 7.240237 4.895433 7.233460 5.876132 6.246107 6.941032 4.686707 7.021440 3.444942 8.321918 6.564734 3.924849 2.173395 8.546471 9.535122 3.444009 1.095392 9.906990 10.769951 2.180471 10.940273 7.997646 7.356630 5.568343 6.767386 5.018407 2.523974 7.774046 9.586955 4.349071 0.000000 9.116389 7.242170 5.879672 4.907939 7.008848 8.323912 6.265586 4.689159 6.934103 3.445074 9.450204 6.409654 8.354348 2.173663 3.925486 7.457719 9.179981 1.095445 3.444115 8.788968 2.180581 8.252540 10.379680 9.681848 9.297952 5.348299 8.898157 2.523595 5.019057 7.379859 10.261405 0.000000 7.647268 7.231095 4.892940 5.875655 6.244955 6.902182 7.021489 4.686438 8.321582 3.444997 8.200495 8.545363 9.535359 3.925361 2.173467 9.905560 10.769667 3.444300 1.095391 10.939467 2.180552 6.281792 8.786401 8.871356 8.099775 7.772512 9.588144 5.018962 2.524191 10.259062 11.702118 4.349200 0.000000 8.961342 6.179231 8.160274 6.184092 7.510323 8.554063 5.410560 7.525977 3.929455 8.538867 8.445436 3.440582 3.440811 8.340321 9.908182 2.181682 2.181553 9.549136 10.942648 1.095896 10.785530 9.522419 9.373696 7.579693 8.522362 4.355823 4.356628 7.366873 10.230132 2.511908 2.511912 9.634908 11.978296 0.000000 9.288145 8.159241 6.178495 6.184640 7.510484 8.523584 7.528132 5.409978 8.540296 3.929042 9.777508 8.340976 9.909771 3.440516 3.440668 9.549041 10.943483 2.181565 2.181504 10.785815 1.095892 8.134163 10.538541 10.261124 9.624259 7.367305 10.232578 4.355934 4.356592 9.633765 11.979247 2.511574 2.512025 11.722798 0.000000 C17H14ClN3 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 0 281.65499999999986 AuxInfo=1/0/N:11,20,21,16,17,18,19,12,13,14,15,6,9,10,5,7,8,1,2,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClN2N2N2C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s7;s8;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2950049 0.2023128 0.1258772 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= 12561 NPrTT= 64028 LenC2= 10743 LenP2D= 33988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.87D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1279.07047679835 -1279.13503465052 -0.064557852171 -1279.32751650468 -0.192481854159 -1279.32615909374 0.001357410931 -1279.35226504100 -0.026105947252 -1279.35432018442 -0.002055143421 -1279.35450525377 -0.000185069354 -1279.35453067262 -0.000025418847 -1279.35453586760 -0.000005194976 -1279.35462330405 -0.000087436455 -1279.35462370310 -0.000000399048 -1279.35462356140 0.000000141701 -1279.35462385467 -0.000000293270 -1279.35462386991 -0.000000015238 -1279.35462387072 -0.000000000819 -1279.35462387079 -0.000000000065 -1279.35462387081 -0.000000000019 -1279.35462387 17 1.273971046202e+03 -6.191862234372e+03 2.041310589579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062777. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 8.45D+02 1.63D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.85D+02 2.78D+00. 105 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 8.04D-01 7.91D-02. 105 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 3.92D-04 1.63D-03. 85 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.14D-07 3.77D-05. 14 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.16D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.28D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 522 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.396 -4.541 259.234 -0.270 6.302 106.258 613.734 -6.920 516.869 -4.824 15.019 179.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2951.800S Mon May 8 11:17:04 2017 -100.68274 -14.02153 -14.02102 -14.02078 -9.99942 -9.99935 -9.99920 -9.97177 -9.92852 -9.92834 -9.92095 -9.92082 -9.91716 -9.91702 -9.91670 -9.91661 -9.91623 -9.91604 -9.91531 -9.91528 -9.90024 -9.16129 -6.98712 -6.97358 -6.97320 -0.95599 -0.84642 -0.84521 -0.78627 -0.78568 -0.76938 -0.70737 -0.70074 -0.68563 -0.68506 -0.68104 -0.63212 -0.62510 -0.57741 -0.56214 -0.55429 -0.53718 -0.52935 -0.50521 -0.48739 -0.47080 -0.44278 -0.42714 -0.42309 -0.41815 -0.40564 -0.40300 -0.39847 -0.39230 -0.38422 -0.38229 -0.38058 -0.36978 -0.35283 -0.33897 -0.33670 -0.32810 -0.32235 -0.31768 -0.31434 -0.31065 -0.30816 -0.30601 -0.29727 -0.25138 -0.24868 -0.23759 -0.23732 -0.23345 -0.23117 -0.22408 -0.22073 -0.11195 -0.10914 -0.05722 -0.04595 -0.04572 -0.01370 -0.00691 0.04938 0.08735 0.09301 0.10117 0.10264 0.10950 0.11432 0.12068 0.12512 0.12601 0.13218 0.13568 0.14195 0.15272 0.15591 0.16056 0.16794 0.17704 0.18028 0.18379 0.19153 0.19588 0.20282 0.20999 0.21474 0.21938 0.23081 0.23237 0.24753 0.25499 0.25762 0.26175 0.26664 0.27492 0.27963 0.28102 0.28235 0.29251 0.30902 0.31519 0.31687 0.31961 0.32487 0.32597 0.32795 0.33684 0.34017 0.34443 0.35489 0.35629 0.35730 0.36920 0.37398 0.37823 0.38401 0.38622 0.38863 0.38969 0.39293 0.39525 0.39813 0.39852 0.40327 0.41469 0.42113 0.42568 0.44122 0.45737 0.46571 0.47280 0.47472 0.48390 0.49160 0.50522 0.51039 0.52319 0.54617 0.56489 0.57565 0.58693 0.58961 0.61317 0.61631 0.62078 0.62272 0.62831 0.63125 0.64227 0.65818 0.66513 0.69122 0.70218 0.70840 0.71373 0.71776 0.72971 0.74307 0.74515 0.77477 0.78492 0.85444 0.88012 0.88947 0.89889 0.90606 0.92395 0.92845 0.94253 0.96356 0.97090 0.98668 0.98702 1.01617 1.02634 1.03923 1.06158 1.07475 1.09218 1.10373 1.11902 1.12216 1.13046 1.17302 1.18565 1.19159 1.19620 1.20143 1.25029 1.26547 1.29221 1.34559 1.36892 1.37788 1.47786 1.48942 1.49062 1.52734 5.91355 5.91841 5.94097 8.70168 22.28956 22.37213 22.44167 22.49030 22.49431 22.55004 22.55033 22.56525 22.59204 22.59327 22.62710 22.67277 22.67509 22.68077 22.68263 22.76685 22.77343 31.47596 31.55547 31.57287 217.57609 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 Cl N 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 -0.067227 -0.028613 -0.033689 -0.054454 0.118627 -0.489032 -0.053282 -0.065668 0.289968 0.291509 -0.642641 -0.348311 -0.345667 -0.348657 -0.345830 -0.229948 -0.231236 -0.229432 -0.231089 -0.225791 -0.225690 0.300161 0.240634 0.258945 0.216778 0.268168 0.275062 0.268217 0.278185 0.230769 0.231717 0.230836 0.231801 0.232421 0.232461 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 N N N C C C C C C C C C C C C C C C C C -0.067227 -0.028613 -0.033689 -0.054454 0.118627 -0.188871 -0.053282 -0.065668 0.289968 0.291509 0.073716 -0.080143 -0.070606 -0.080440 -0.067645 0.000821 0.000481 0.001404 0.000711 0.006630 0.006771 0.00000 -1.15126186e-01 -8.89956546e-01 7.41229010e-01 3.38395748e+02 -4.54082474e+00 2.59233799e+02 -2.70324827e-01 6.30225009e+00 1.06257928e+02 -0.0007 0.0012 0.0013 2.4319 3.9913 6.6035 17.9461 34.8617 38.4913 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5243 34.8586 38.4865 52.9848 72.1838 101.3267 103.4334 108.8338 201.5156 208.1347 216.6027 231.7791 237.4876 262.4661 279.6405 334.0863 376.5695 403.4789 404.8191 437.3738 442.7179 475.1649 527.2972 594.4494 613.1715 615.4011 627.4970 631.0482 669.9028 681.0739 696.2910 705.7955 715.9018 783.2283 807.4357 819.5803 859.5226 864.7939 866.8316 869.5954 918.7444 958.7772 960.6299 985.3972 989.4713 990.7879 999.2200 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