Gaussian 09 GINC-KIMIK2067 CBGUSER 000154978 EM64L-G09RevD.01 31-Aug-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 313.65379999999976 0 1 AuxInfo=1/0/N:23,20,19,14,15,16,12,17,13,21,18,9,8,10,11,22,7,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:39ClOO1NN2NC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5s8;s5s9;s4;s8;s9;s10;s12;s11;s2s13;s15s18;s14;s1s17s20;s3s6s16;s2;s4;s12;s12;s13;s14;s15;s16;s16;s17;s19;s20;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18232.inp" -scrdir="/scratch/" chk=000154978.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154978 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 35 16 16 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 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 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 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 20 20 23 23 23 21 18 23 22 7 12 24 10 11 22 38 39 8 9 10 13 11 14 15 17 16 25 26 18 27 20 28 19 29 22 30 31 21 32 19 33 21 34 35 36 37 1.7206 1.3598 1.4273 1.2275 1.4212 1.4243 1.0113 1.3471 1.347 1.3786 1.0151 1.0145 1.3986 1.3985 1.4051 1.4057 1.405 1.4059 1.3923 1.3924 1.5233 1.0961 1.0959 1.3917 1.0858 1.3915 1.0688 1.397 1.0886 1.5185 1.0979 1.0977 1.3971 1.0895 1.3891 1.0847 1.389 1.0873 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 7 7 12 10 22 22 38 4 4 8 7 7 10 7 7 11 5 5 8 5 5 9 4 4 4 16 16 25 8 8 18 9 9 20 10 10 19 12 12 12 22 22 30 11 11 21 2 2 13 15 15 18 14 14 21 1 1 17 3 3 6 2 2 2 35 35 36 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 12 24 24 11 38 39 39 8 9 9 10 13 13 11 14 14 8 15 15 9 17 17 16 25 26 25 26 26 18 27 27 20 28 28 19 29 29 22 30 31 30 31 31 21 32 32 13 19 19 18 33 33 21 34 34 17 20 20 6 16 16 35 36 37 36 37 37 117.1129 122.5339 119.0202 118.4168 120.0879 122.3249 120.9445 116.7305 119.7256 119.707 120.5674 117.7775 121.7742 120.4483 117.777 121.781 120.442 121.8922 120.0612 118.0466 121.898 120.0512 118.0508 110.3887 110.9227 113.1733 104.7565 100.6264 116.0326 120.3836 122.6622 116.9501 120.3794 130.7688 107.264 121.6579 119.7064 118.6357 113.4487 110.0396 109.9733 108.0984 108.1083 106.9398 121.6545 118.9388 119.4067 120.2658 120.2357 119.4985 119.9651 116.1524 123.8825 119.5142 119.7347 120.6936 119.9846 120.0564 119.959 123.6823 124.0339 112.2814 111.5259 111.5325 107.1777 112.2382 107.0103 107.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 18 18 18 12 12 24 24 7 7 7 24 24 24 11 11 10 10 38 38 39 39 4 4 9 9 4 4 8 8 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 5 5 8 8 5 5 9 9 4 4 4 25 25 25 26 26 26 8 8 27 27 9 9 28 28 10 10 29 29 12 12 30 30 31 31 11 11 32 32 2 2 13 13 14 14 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 18 18 23 23 23 7 7 7 7 12 12 12 12 12 12 10 10 11 11 22 22 22 22 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 22 22 21 21 21 21 19 19 19 19 21 21 21 21 13 19 35 36 37 8 9 8 9 16 25 26 16 25 26 8 15 9 17 3 16 3 16 10 13 10 13 11 14 11 14 5 15 5 15 18 27 18 27 5 17 5 17 20 28 20 28 19 29 19 29 21 32 21 32 22 30 31 22 30 31 22 30 31 2 19 2 19 21 34 21 34 18 33 18 33 3 6 3 6 3 6 1 20 1 20 15 33 15 33 1 17 1 17 -179.9571 -0.0045 63.1802 -63.189 179.9939 -160.0196 20.0035 21.977 -157.9999 147.3235 -97.0175 35.4173 -34.6616 80.9974 -146.5678 -0.0018 -179.9942 0.0028 179.999 179.7824 0.3218 -0.3217 -179.7823 -179.9843 0.0156 -0.0076 179.9922 179.9852 -0.02 0.0085 -179.9967 0.0042 179.9967 -179.9957 -0.0032 -179.9998 0.7618 0.0 -179.2384 -0.0061 179.9976 179.999 0.0027 -179.9949 16.3313 -0.0003 -163.674 179.9967 -0.0027 0.0041 -179.9953 179.9931 0.0009 -0.0105 179.9973 -178.3545 -57.1129 60.4395 62.1821 -176.5764 -59.024 -58.5611 62.6805 -179.7672 179.9552 0.0023 -0.7641 179.283 0.0054 -177.2569 167.1236 -10.1387 -0.0018 -179.9984 179.9975 0.001 0.5412 179.9996 -121.7834 57.675 122.7884 -57.7532 179.9731 0.0159 -0.0348 -179.992 -179.9544 0.0419 -0.0014 179.9949 -179.9702 -0.013 -2.7347 177.2225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 234 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= 15225 NPrTT= 77558 LenC2= 12651 LenP2D= 39898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.13D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00170 0.00325 0.00654 0.01313 0.01382 0.01712 0.01763 0.01986 0.02019 0.02067 0.02096 0.02099 0.02123 0.02140 0.02148 0.02156 0.02161 0.02166 0.02176 0.02186 0.02198 0.02205 0.02217 0.02220 0.02224 0.02281 0.02287 0.02642 0.03707 0.04442 0.04710 0.05491 0.05853 0.08729 0.09300 0.09994 0.10710 0.12569 0.12724 0.15072 0.15737 0.15875 0.15982 0.15993 0.15998 0.16004 0.16017 0.16048 0.16111 0.16175 0.16217 0.21573 0.22161 0.22319 0.22507 0.22687 0.22832 0.23739 0.24339 0.24659 0.24781 0.24937 0.24965 0.25107 0.25118 0.25561 0.26494 0.29351 0.30039 0.30603 0.32438 0.33925 0.33968 0.34079 0.34172 0.34211 0.34240 0.34299 0.34871 0.34978 0.35144 0.35330 0.35663 0.36261 0.37572 0.39426 0.41159 0.41590 0.41894 0.42185 0.42400 0.43593 0.44510 0.44945 0.45183 0.45273 0.45602 0.45676 0.45888 0.46677 0.46930 0.47046 0.47220 0.49245 0.51618 0.53826 0.54710 0.55192 0.82273 0.90859 RFO step: Lambda=-4.90609137D-09. 1 2 0.00048688 0.00000018 0.00000011 0.00000009 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 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 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 3.45120 2.65663 2.76927 2.39255 2.63067 2.78689 1.92902 2.59520 2.58332 2.61593 1.92436 1.92836 2.73815 2.71735 2.74961 2.70358 2.76624 2.72302 2.71382 2.72549 2.92387 2.09172 2.08538 2.64320 2.07038 2.63106 2.06330 2.62947 2.06757 2.90387 2.08916 2.09714 2.61361 2.06462 2.71296 2.06720 2.70201 2.06595 2.09218 2.09233 2.07852 2.05806 2.23279 2.02048 1.99982 2.04374 2.13607 2.06676 2.08034 2.06943 2.15165 2.06203 2.06176 2.15097 2.07023 2.06066 2.16578 2.05533 2.16642 2.04849 2.06807 2.16661 2.03642 2.07978 1.92147 1.96461 1.90268 1.88222 1.91128 1.88069 2.11509 2.14061 2.02742 2.12779 2.09791 2.05636 2.12784 2.03589 2.11946 1.92976 1.92766 1.90637 1.95387 1.86676 1.87716 2.09069 2.04931 2.14290 2.01954 2.16111 2.10249 2.08203 2.09201 2.10910 2.07477 2.11157 2.09673 2.09231 2.05727 2.13330 2.13144 2.13367 2.01799 1.94518 1.94561 1.83219 1.91431 1.91216 1.91261 3.14120 0.01042 1.06798 -1.07735 3.13652 -2.58190 0.57274 0.28217 -2.84637 2.34446 -1.83819 0.24756 -0.52237 1.57817 -2.61927 0.06157 -3.10210 -0.00401 3.10803 3.11897 -0.03583 -0.01638 3.11200 3.10185 -0.01651 -0.05212 3.11271 -3.05151 0.14862 0.10308 -2.97998 -0.03357 3.13033 3.08590 -0.03339 -3.12810 0.02590 0.03683 -3.09235 -0.07910 3.09274 3.00771 -0.10364 -3.12657 0.06713 0.07339 -3.01609 -3.11236 0.03079 0.00844 -3.13159 -3.05430 0.06194 0.05928 -3.10767 2.99770 -1.11310 0.94803 0.84816 3.02055 -1.20151 -1.19379 0.97860 3.03972 3.13746 -0.01456 -0.01577 3.11539 0.00309 -3.12237 3.09376 -0.03170 0.01411 -3.13698 -3.12912 0.00298 -0.71066 2.44416 -2.86800 0.28682 1.36321 -1.76515 3.13469 0.01985 0.01988 -3.09496 3.11892 -0.01309 -0.01137 3.13981 3.11564 -0.05219 -0.04194 3.07341 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -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 0.00000 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 0.00001 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 0.00000 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 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 -0.00015 -0.00010 0.00008 0.00014 0.00010 0.00017 -0.00003 -0.00003 -0.00001 -0.00002 0.00007 0.00006 0.00003 0.00002 -0.00039 -0.00033 -0.00039 -0.00042 -0.00037 -0.00043 -0.00040 -0.00035 -0.00041 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00010 -0.00007 -0.00002 -0.00002 -0.00002 -0.00002 0.00065 0.00076 0.00053 0.00064 0.00069 0.00080 0.00006 0.00005 0.00007 0.00006 0.00003 0.00002 0.00004 0.00004 -0.00006 -0.00005 -0.00009 -0.00008 3.45117 2.65664 2.76925 2.39254 2.63063 2.78684 1.92901 2.59520 2.58333 2.61593 1.92436 1.92836 2.73817 2.71735 2.74961 2.70359 2.76625 2.72301 2.71383 2.72548 2.92379 2.09174 2.08538 2.64320 2.07038 2.63107 2.06331 2.62947 2.06757 2.90387 2.08917 2.09717 2.61362 2.06462 2.71297 2.06720 2.70201 2.06595 2.09219 2.09234 2.07852 2.05807 2.23283 2.02053 1.99988 2.04373 2.13612 2.06672 2.08033 2.06944 2.15167 2.06201 2.06175 2.15097 2.07024 2.06066 2.16579 2.05532 2.16643 2.04849 2.06806 2.16661 2.03642 2.07978 1.92144 1.96466 1.90265 1.88221 1.91135 1.88064 2.11509 2.14059 2.02744 2.12780 2.09792 2.05634 2.12784 2.03589 2.11946 1.92981 1.92774 1.90639 1.95384 1.86673 1.87706 2.09070 2.04929 2.14290 2.01954 2.16111 2.10249 2.08203 2.09202 2.10909 2.07478 2.11155 2.09674 2.09232 2.05728 2.13328 2.13145 2.13369 2.01796 1.94520 1.94562 1.83218 1.91431 1.91215 1.91261 3.14125 0.01049 1.06787 -1.07747 3.13641 -2.58242 0.57226 0.28233 -2.84618 2.34483 -1.83782 0.24788 -0.52266 1.57787 -2.61961 0.06168 -3.10197 -0.00406 3.10792 3.11857 -0.03633 -0.01626 3.11202 3.10169 -0.01670 -0.05231 3.11248 -3.05131 0.14885 0.10332 -2.97970 -0.03355 3.13034 3.08594 -0.03336 -3.12809 0.02591 0.03681 -3.09237 -0.07922 3.09266 3.00756 -0.10373 -3.12650 0.06728 0.07350 -3.01592 -3.11239 0.03076 0.00843 -3.13161 -3.05422 0.06200 0.05931 -3.10765 2.99731 -1.11343 0.94763 0.84774 3.02018 -1.20194 -1.19419 0.97825 3.03931 3.13745 -0.01458 -0.01578 3.11537 0.00305 -3.12238 3.09366 -0.03177 0.01408 -3.13700 -3.12914 0.00296 -0.71001 2.44491 -2.86747 0.28746 1.36390 -1.76436 3.13475 0.01990 0.01995 -3.09491 3.11895 -0.01307 -0.01132 3.13985 3.11558 -0.05224 -0.04203 3.07334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002333 0.000487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.551049e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 20 20 23 23 23 21 18 23 22 7 12 24 10 11 22 38 39 8 9 10 13 11 14 15 17 16 25 26 18 27 20 28 19 29 22 30 31 21 32 19 33 21 34 35 36 37 1.8263 1.4058 1.4654 1.2661 1.3921 1.4748 1.0208 1.3733 1.367 1.3843 1.0183 1.0204 1.449 1.438 1.455 1.4307 1.4638 1.441 1.4361 1.4423 1.5472 1.1069 1.1035 1.3987 1.0956 1.3923 1.0919 1.3915 1.0941 1.5367 1.1055 1.1098 1.3831 1.0926 1.4356 1.0939 1.4298 1.0933 1.1071 1.1072 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 7 7 12 10 22 22 38 4 4 8 7 7 10 7 7 11 5 5 8 5 5 9 4 4 4 16 16 25 8 8 18 9 9 20 10 10 19 12 12 12 22 22 30 11 11 21 2 2 13 15 15 18 14 14 21 1 1 17 3 3 6 2 2 2 35 35 36 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 12 24 24 11 38 39 39 8 9 9 10 13 13 11 14 14 8 15 15 9 17 17 16 25 26 25 26 26 18 27 27 20 28 28 19 29 29 22 30 31 30 31 31 21 32 32 13 19 19 18 33 33 21 34 34 17 20 20 6 16 16 35 36 37 36 37 37 117.9183 127.9294 115.7647 114.5814 117.0977 122.3877 118.4164 119.1949 118.5699 123.2807 118.1454 118.1299 123.2415 118.6156 118.067 124.0902 117.7618 124.1267 117.3701 118.4916 124.1379 116.6784 119.1626 110.0919 112.5637 109.0154 107.8432 109.5084 107.7555 121.1859 122.6478 116.1628 121.9136 120.2014 117.8205 121.916 116.648 121.4359 110.567 110.4467 109.2268 111.9487 106.9576 107.5535 119.7877 117.4165 122.7789 115.7111 123.8223 120.4637 119.2916 119.8636 120.8425 118.8755 120.9839 120.134 119.8806 117.8731 122.2293 122.1225 122.2505 115.6225 111.4509 111.4754 104.977 109.6821 109.5587 109.5847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 18 18 18 12 12 24 24 7 7 7 24 24 24 11 11 10 10 38 38 39 39 4 4 9 9 4 4 8 8 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 5 5 8 8 5 5 9 9 4 4 4 25 25 25 26 26 26 8 8 27 27 9 9 28 28 10 10 29 29 12 12 30 30 31 31 11 11 32 32 2 2 13 13 14 14 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 18 18 23 23 23 7 7 7 7 12 12 12 12 12 12 10 10 11 11 22 22 22 22 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 22 22 21 21 21 21 19 19 19 19 21 21 21 13 19 35 36 37 8 9 8 9 16 25 26 16 25 26 8 15 9 17 3 16 3 16 10 13 10 13 11 14 11 14 5 15 5 15 18 27 18 27 5 17 5 17 20 28 20 28 19 29 19 29 21 32 21 32 22 30 31 22 30 31 22 30 31 2 19 2 19 21 34 21 34 18 33 18 33 3 6 3 6 3 6 1 20 1 20 15 33 15 33 1 17 1 179.9773 0.5971 61.1907 -61.7278 179.7095 -147.9322 32.8154 16.1674 -163.0849 134.3279 -105.3205 14.1841 -29.9294 90.4222 -150.0731 3.5279 -177.737 -0.2295 178.0769 178.7038 -2.053 -0.9385 178.3047 177.7229 -0.9461 -2.986 178.345 -174.8387 8.5153 5.906 -170.74 -1.9231 179.3549 176.8088 -1.9132 -179.2272 1.4841 2.1099 -177.1788 -4.5321 177.2008 172.3291 -5.9379 -179.1394 3.8464 4.2051 -172.8091 -178.3251 1.7643 0.4836 -179.427 -174.9982 3.5488 3.3966 -178.0564 171.7555 -63.7759 54.3179 48.5963 173.0649 -68.8414 -68.3992 56.0694 174.1631 179.7634 -0.834 -0.9038 178.4988 0.1769 -178.8988 177.2591 -1.8165 0.8082 -179.7358 -179.2855 0.1705 -40.718 140.0398 -164.3242 16.4336 78.1064 -101.1358 179.6048 1.1375 1.1389 -177.3284 178.7007 -0.7499 -0.6513 179.8981 178.5131 -2.9903 -2.4032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.65379999999976 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0.65526 0.95916 1.13220 0.85948 0.93819 0.88008 1.00178 1.16800 1.30710 0.13661 0.34985 0.46528 1.13245 0.85925 0.97217 0.83836 1.17534 1.18307 1.04721 0.29769 0.34542 0.37740 1.15902 0.83126 0.80906 0.73118 0.96891 0.99100 1.18000 0.12091 0.20357 0.41734 1.15959 0.83040 0.87300 0.74746 0.96779 1.11307 0.89427 -0.08291 0.21594 0.28649 1.15912 0.83128 0.82595 0.72384 0.99722 0.97735 1.17468 0.21470 0.18646 0.52733 1.17433 0.81370 0.76359 0.30990 0.94806 0.85641 0.78778 -0.10390 -0.03403 0.18718 1.17416 0.81370 0.75121 0.38934 0.92787 0.93567 0.82486 -0.12230 -0.20516 0.21059 1.17416 0.81373 0.75279 0.38389 0.92907 0.92683 0.83551 -0.12771 -0.04814 0.19108 1.17424 0.81373 0.76907 0.31597 0.94291 0.89611 0.80695 -0.02291 0.19234 0.20476 1.17425 0.81373 0.77026 0.30130 0.89788 0.94344 0.80140 0.11968 -0.00478 0.21021 1.17421 0.81418 0.73008 0.64613 0.81129 0.90647 0.95998 0.02286 0.09246 0.23032 1.17421 0.81399 0.73865 0.55688 0.90942 0.93613 0.82516 0.14480 0.16299 0.26603 1.17428 0.81387 0.75353 0.51812 0.92594 0.95165 0.77767 -0.02271 0.05586 0.23927 1.17436 0.81392 0.75393 0.55511 0.92938 0.94403 0.75410 0.07399 0.13409 0.21869 1.17419 0.81408 0.72376 0.64310 0.88345 0.89967 0.92707 0.16135 0.15826 0.22340 1.17431 0.81394 0.75006 0.53616 0.90908 0.94944 0.78567 -0.04066 0.20843 0.21196 1.17435 0.81390 0.77543 0.27531 0.91636 0.83543 0.82856 -0.12025 -0.00027 0.17549 1.17428 0.81402 0.74775 0.54849 0.94957 0.91552 0.79619 0.15402 0.03311 0.27411 1.17432 0.81395 0.74694 0.55592 0.95081 0.90832 0.78533 0.21011 0.00606 0.21985 1.17437 0.81391 0.75177 0.64189 0.92436 0.84406 0.83481 -0.00839 -0.03289 0.24411 1.17454 0.81414 0.79278 0.20631 0.91250 0.84183 0.73815 0.11535 0.02328 0.14516 1.17427 0.81430 0.74867 0.67973 0.71379 0.98474 0.96946 0.06120 0.23500 0.18221 0.50236 0.19832 0.52145 0.25083 0.51370 0.20699 0.52022 0.26398 0.52530 0.21715 0.51600 0.21875 0.51201 0.22847 0.51559 0.25608 0.51190 0.20529 0.51948 0.22090 0.51736 0.22156 0.51672 0.25767 0.51673 0.25791 0.51633 0.23298 0.49613 0.18314 0.49069 0.17503 3.1345 -8.4626 0.3326 9.0306 -127.3546 -124.1415 -142.3714 10.5018 -1.7369 2.8500 3.9345 7.1477 -11.0822 10.5018 -1.7369 2.8500 313.5933 -288.1435 5.0682 -50.0287 -83.9078 -13.6705 14.8448 -32.2805 -19.5152 -15.2275 -6731.4532 -5069.0327 -247.6735 160.9595 -48.2165 989.7845 144.9161 -3.7321 12.8900 -1962.6412 -1331.2587 -1022.7272 95.2180 91.1686 112.6399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:23,20,19,14,15,16,12,17,13,21,18,9,8,10,11,22,7,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:39ClOO1NN2NC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5s8;s5s9;s4;s8;s9;s10;s12;s11;s2s13;s15s18;s14;s1s17s20;s3s6s16;s2;s4;s12;s12;s13;s14;s15;s16;s16;s17;s19;s20;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.534614 0.000000 8.885484 8.696816 0.000000 6.994654 5.087628 4.293110 0.000000 5.171610 5.628474 8.197633 4.302567 0.000000 9.851130 8.371217 2.320144 4.887975 8.530995 0.000000 6.107209 4.907439 5.485862 1.392089 2.912341 5.988600 0.000000 6.880860 3.709767 6.679760 2.442681 2.499044 6.895300 1.448969 0.000000 4.670293 6.166251 5.879349 2.490488 2.501514 6.587997 1.437957 2.476469 0.000000 6.420021 4.256924 7.922665 3.757696 1.373318 8.114001 2.490910 1.455031 2.814102 0.000000 4.134601 6.406312 7.293468 3.791121 1.367034 7.847092 2.488227 2.813339 1.463831 2.337757 0.000000 7.068287 6.343537 2.913467 1.474760 5.343167 3.688413 2.576187 3.798773 3.159358 5.013637 4.571065 0.000000 8.308206 2.374642 6.927092 2.899145 3.767354 6.918970 2.533585 1.430675 3.814369 2.481513 4.239780 4.260789 0.000000 4.094637 7.436617 5.313176 3.014734 3.766756 6.389642 2.542994 3.826959 1.440958 4.243093 2.486803 3.085249 5.064572 0.000000 7.563590 3.751589 9.132005 4.926787 2.400365 9.149462 3.797626 2.484559 4.249663 1.436091 3.642082 6.248544 2.825603 5.675626 0.000000 8.490725 6.340509 2.457773 2.477218 6.466675 2.473326 3.706466 4.609566 4.542086 5.930435 5.869641 1.547243 4.652837 4.599737 6.988836 0.000000 2.786570 7.817409 7.998470 4.990720 2.391517 8.668987 3.804237 4.255524 2.506091 3.643512 1.442265 5.521406 5.681016 2.840902 4.790401 6.893885 0.000000 9.177452 1.405829 8.271011 4.297516 4.224042 8.104480 3.807682 2.464889 4.939307 2.853321 5.044355 5.648146 1.398722 6.280439 2.439654 5.939764 6.439108 0.000000 8.849837 2.506834 9.300275 5.156716 3.690438 9.165518 4.315660 2.867497 5.123412 2.472118 4.808466 6.526307 2.460412 6.546373 1.391457 7.012922 6.066525 1.435639 0.000000 2.796686 8.636722 6.251609 4.403415 4.224000 7.381736 3.811483 4.947934 2.477098 5.047201 2.862522 4.361960 6.280071 1.392298 6.435777 5.840611 2.463047 7.404104 7.477431 0.000000 1.826296 8.779049 7.537159 5.206434 3.657703 8.444939 4.281434 5.094248 2.844678 4.778816 2.444363 5.415472 6.514153 2.430155 6.037588 6.858117 1.383061 7.446724 7.245772 1.429840 0.000000 8.990372 7.841443 1.266081 3.828775 7.719168 1.384290 5.021767 6.062679 5.602496 7.327846 6.960189 2.534915 6.186477 5.319086 8.448941 1.536661 7.797166 7.473273 8.530604 6.377003 7.528311 0.000000 11.566596 1.465434 10.145969 6.523299 6.484201 9.724645 6.229793 4.923747 7.399101 5.157802 7.443762 7.793289 3.716453 8.728242 4.283354 7.773374 8.799256 2.460289 2.892900 9.862928 9.869712 9.262659 0.000000 7.948936 4.407093 4.569238 1.020793 4.819295 5.018475 2.053122 2.571350 3.360774 4.012582 4.537387 2.114097 2.492750 3.991368 4.964347 2.558229 5.828535 3.844065 4.918509 5.381289 6.145252 4.017555 5.867448 0.000000 7.103791 7.102512 2.527199 2.157050 5.955632 3.993098 3.230274 4.536764 3.591894 5.720898 5.053731 1.106890 5.031583 3.142292 6.996443 2.160720 5.863518 6.428177 7.307608 4.318129 5.549798 2.657370 8.561296 2.705927 0.000000 6.339594 6.873802 3.225783 2.110268 5.082292 3.788317 2.703526 3.988831 2.871806 4.985430 4.181108 1.103536 4.694040 2.648446 6.290190 2.179940 4.956351 6.041553 6.745382 3.760869 4.766223 2.842533 8.281884 2.954960 1.785498 0.000000 8.892720 2.507806 6.266643 2.638059 4.702648 6.219868 2.830962 2.222241 4.251359 3.496704 4.965034 3.858461 1.095598 5.311868 3.918828 3.972869 6.396966 2.123236 3.426573 6.630047 7.070642 5.500142 3.970637 1.910946 4.597771 4.486103 0.000000 4.929444 7.607648 4.376314 2.746935 4.677380 5.714984 2.807983 4.227354 2.202586 4.933574 3.483341 2.459431 5.268723 1.091853 6.352232 3.975320 3.930644 6.586189 7.060475 2.132976 3.411128 4.540385 8.976045 3.683477 2.215450 2.213262 5.294131 0.000000 7.506912 4.669548 10.050049 5.874388 2.569784 10.077099 4.649140 3.458568 4.839825 2.160755 3.931484 7.151124 3.919227 6.217831 1.094109 7.963673 4.823265 3.446172 2.172840 6.783017 6.162043 9.389734 4.966468 5.995141 7.878255 7.092517 5.012764 7.008924 0.000000 8.676869 5.914617 3.347447 2.770790 6.274703 2.578578 3.756054 4.421479 4.665516 5.672352 5.832574 2.193459 4.367975 4.961702 6.619720 1.105533 6.908180 5.543665 6.587356 6.181077 7.029173 2.203065 7.289851 2.803032 3.084627 2.500236 3.744369 4.545705 7.581495 0.000000 9.237764 5.961246 2.869814 2.678864 6.874051 3.040226 4.024434 4.753813 5.058113 6.171472 6.392568 2.180922 4.526263 5.212998 7.117555 1.109760 7.518530 5.754054 6.964718 6.525648 7.550644 2.141881 7.389974 2.350513 2.545983 3.090725 3.660217 4.542897 8.151793 1.787124 0.000000 2.960165 8.197708 9.057365 5.927817 2.572337 9.626250 4.658537 4.849567 3.481521 3.941916 2.173688 6.540352 6.230644 3.933058 4.836638 7.866042 1.092551 6.794633 6.197405 3.466732 2.177774 8.807864 9.038051 6.707880 6.931445 5.967014 7.056897 5.022535 4.621293 7.798230 8.482793 0.000000 9.718243 2.788405 10.336106 6.228795 4.555977 10.115238 5.409429 3.961384 6.184671 3.458864 5.765926 7.595099 3.452630 7.611750 2.156073 8.012835 6.946390 2.206353 1.093913 8.498160 8.181990 9.533542 2.580119 5.935967 8.382013 7.819565 4.321990 8.146935 2.506830 7.541332 7.921592 6.957347 0.000000 2.910874 9.586934 6.206457 5.083008 5.313800 7.538967 4.707443 5.935673 3.471055 6.120350 3.954602 4.790551 7.218837 2.168151 7.515765 6.226797 3.442124 8.395541 8.532212 1.093253 2.192978 6.525739 10.850888 6.057689 4.537932 4.187622 7.474737 2.465022 7.869634 6.683054 6.928113 4.360435 9.562572 0.000000 11.576874 2.135393 10.730823 6.914513 6.485539 10.500815 6.503741 5.155921 7.580041 5.214376 7.513893 8.274295 4.087780 8.916916 4.214426 8.415745 8.819589 2.786530 2.880425 9.992089 9.926852 9.930306 1.107135 6.292931 8.967933 8.773493 4.477383 9.214085 4.770116 8.024725 8.017566 8.992522 2.376439 10.988917 0.000000 11.592361 2.135758 10.541396 6.919399 6.464366 9.946223 6.513007 5.161852 7.599047 5.207921 7.507796 8.144194 4.090466 8.976095 4.205468 8.111841 8.810800 2.790722 2.880306 10.048373 9.946901 9.586416 1.107215 6.365435 9.000776 8.507550 4.471561 9.310539 4.755626 7.504110 7.852224 8.961317 2.377769 11.069677 1.810359 0.000000 12.508854 2.047043 10.396158 7.061650 7.486771 9.891631 6.953313 5.741618 8.207403 6.137438 8.376046 8.253343 4.421424 9.482338 5.350161 8.058819 9.760812 3.333149 3.965678 10.677694 10.778409 9.495123 1.099905 6.299645 8.994091 8.824950 4.430418 9.632784 6.062712 7.582160 7.563660 10.053242 3.674016 11.631414 1.803017 1.803372 0.000000 10.107426 7.914690 3.241649 4.970150 8.390699 1.018327 5.979514 6.712110 6.679126 7.895564 7.841641 3.971058 6.628716 6.680227 8.824445 2.647269 8.733832 7.712078 8.765422 7.711296 8.653283 2.112677 9.205526 5.025564 4.507833 4.032448 5.944514 6.132624 9.747581 2.319056 3.194208 9.630322 9.662747 7.987057 10.046632 9.348782 9.350300 0.000000 10.371536 9.379848 2.549159 5.801629 9.426118 1.020446 6.903213 7.870018 7.405814 9.071649 8.672595 4.515456 7.929317 7.068462 10.137275 3.410929 9.404185 9.123506 10.179883 7.960298 9.070776 2.074128 10.729035 5.965721 4.660881 4.549719 7.225109 6.342873 11.050513 3.595196 3.922346 10.372883 11.133017 7.997836 11.510512 10.950300 10.871411 1.758425 0.000000 0.1992962 0.1594484 0.0912568 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= 253 253 253 253 253 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 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 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 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 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= 15225 NPrTT= 77558 LenC2= 12571 LenP2D= 39297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.63D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1430.38305959591 -1430.51381104142 -0.130751445506 -1430.56072756967 -0.046916528252 -1430.02672570150 0.534001868174 -1430.74132776930 -0.714602067800 -1430.77013326848 -0.028805499184 -1430.78578743083 -0.015654162352 -1430.79063901769 -0.004851586856 -1430.79079113789 -0.000152120203 -1430.79080396482 -0.000012826928 -1430.79073972014 0.000064244681 -1430.79074994462 -0.000010224479 -1430.79074532806 0.000004616557 -1430.79075057667 -0.000005248611 -1430.79075084606 -0.000000269390 -1430.79075085017 -0.000000004111 -1430.79075085035 -0.000000000176 -1430.79075085045 -0.000000000106 -1430.79075085040 0.000000000051 -1430.79075085 19 1.426801678304e+03 -7.208998079650e+03 2.425402700122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23321297e+00 -3.32945686e+00 1.30845136e-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 17 8 8 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 1 1 -0.025269022 0.038729720 -0.003734792 -0.005269423 -0.034900387 0.006655225 -0.039808172 0.033729294 0.002633345 0.024443109 0.032821868 -0.010487680 0.013745528 0.035146267 -0.007819699 -0.003106710 -0.011659912 -0.002568636 -0.024227597 -0.045875193 0.015603558 0.002687335 -0.025494299 0.007071255 -0.013024484 -0.030430878 0.002865326 -0.012145449 0.015056603 -0.000205055 0.015093480 0.000340216 -0.006196341 -0.016467242 -0.042747869 -0.008904451 0.011197777 -0.016316781 0.001249659 -0.034677806 0.040654827 0.015754557 0.036792872 0.000221061 -0.004858976 0.011480622 -0.012882570 0.003151864 -0.020423950 0.037131080 -0.003867421 -0.014470690 -0.000847180 0.002858953 0.001967921 0.047019998 -0.008620717 -0.009337542 -0.014143309 0.003586161 0.042666587 -0.010486562 -0.007364755 0.031656479 -0.026306201 -0.001673661 0.016654571 -0.011542323 0.000003660 0.004779527 -0.004434376 0.000578062 -0.011567577 0.008863999 -0.000569684 -0.000463780 0.011552177 0.007576735 -0.002043588 -0.005457273 0.000039718 0.006104672 -0.013515589 -0.000159400 -0.002323179 0.005001249 -0.000518442 0.005097716 -0.000914037 -0.004863179 0.003365563 -0.006913426 0.004990062 0.003666693 0.001565695 -0.000551256 0.005194228 -0.003030458 -0.000135711 -0.004680981 0.000211009 0.000850472 0.003767922 0.007839270 0.002031159 0.002821745 0.006520969 -0.005438053 -0.001583203 -0.006057228 0.001291623 0.003902684 -0.000363695 0.000339910 -0.006196634 0.001914243 -0.000593397 0.047019998 0.016602507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1430.84778133182 -1430.84779478301 -0.000013451195 -1430.84779367792 0.000001105087 -1430.84779491449 -0.000001236569 -1430.84779493074 -0.000000016245 -1430.84779494352 -0.000000012784 -1430.84779494496 -0.000000001433 -1430.84779494505 -0.000000000099 -1430.84779494503 0.000000000022 -1430.84779495 9 1.424865638465e+03 -7.112223719918e+03 2.378064953865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695204 -18.800570 -18.748453 -14.040609 -14.035311 -13.980686 -10.024130 -9.973585 -9.970088 -9.962352 -9.959228 -9.953569 -9.942563 -9.938930 -9.934931 -9.926561 -9.925028 -9.918612 -9.916988 -9.915431 -9.913047 -9.910802 -9.907473 -9.174221 -6.999899 -6.986362 -6.985911 -0.975485 -0.961668 -0.881047 -0.855495 -0.844708 -0.799609 -0.775190 -0.754196 -0.735324 -0.701077 -0.697889 -0.676223 -0.672054 -0.634286 -0.622221 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0.369537 0.371487 0.379581 0.381126 0.386899 0.390770 0.396916 0.402768 0.407573 0.412166 0.415092 0.421790 0.426094 0.434039 0.448187 0.450176 0.461518 0.466344 0.479963 0.481678 0.490275 0.491957 0.499396 0.504499 0.514670 0.524244 0.529860 0.544547 0.560811 0.568131 0.571453 0.592414 0.608157 0.614854 0.632275 0.637035 0.647909 0.662216 0.677692 0.686904 0.695231 0.704455 0.719648 0.731014 0.741110 0.756876 0.758273 0.779342 0.780479 0.790545 0.805386 0.808348 0.825574 0.835662 0.844145 0.855774 0.862827 0.886838 0.892372 0.919538 0.929313 0.938214 0.960269 0.969688 0.983286 0.991216 1.004629 1.006788 1.016394 1.028633 1.037683 1.042327 1.066729 1.081934 1.084870 1.113701 1.117895 1.134426 1.136688 1.146984 1.165693 1.200359 1.218039 1.249155 1.252182 1.272276 1.296859 1.347302 1.370374 1.377556 1.444134 1.467546 1.500004 1.527532 1.664021 1.785407 5.882803 5.916881 5.919427 8.818897 22.251444 22.404161 22.433879 22.503313 22.505162 22.534468 22.557480 22.564263 22.607929 22.620878 22.639271 22.686806 22.706811 22.726064 22.756160 22.781469 22.791820 31.423582 31.517520 31.593610 41.536798 41.551331 217.721143 137.016894 29.116568 29.117718 22.046078 22.046237 22.045302 15.959057 15.956380 15.955347 15.956205 15.958339 15.958612 15.953670 15.953401 15.955751 15.952863 15.953271 15.954243 15.953926 15.954499 15.953171 15.953807 15.952981 21.398092 20.479161 20.497404 20.497575 2.537697 2.486419 1.789987 1.831810 2.138222 1.947010 1.730912 1.948254 1.767646 1.705354 1.659614 1.876683 1.686034 1.743577 1.620605 1.621580 1.679606 1.497696 1.616470 1.580017 1.390346 1.459984 1.595661 1.325475 1.250498 1.594219 1.370642 1.411852 1.409111 1.159096 1.498758 1.503977 1.475531 1.366181 1.288217 1.358795 1.260714 1.627275 1.611680 1.480581 1.864143 1.136150 1.526262 1.391249 1.506725 1.477721 1.654390 1.275256 2.074978 1.722430 2.382835 1.490190 2.008413 1.449185 1.779214 1.991582 1.733673 1.909396 1.658684 1.556910 1.609176 2.107997 1.486009 2.624993 1.720996 1.773584 1.640260 1.390912 1.593997 1.314119 1.171453 1.284288 1.772126 1.276385 1.359666 1.497430 1.666531 1.353684 1.424759 1.535986 1.496261 1.706090 1.714397 1.186396 1.353083 1.515415 1.491633 1.334347 1.442670 1.531923 1.454930 1.539850 1.527056 1.236331 1.202993 1.703448 1.492341 1.341998 1.630963 1.413206 1.664917 1.553460 1.590095 1.487964 1.439924 1.689901 1.838184 1.816496 1.795802 1.846121 1.825151 1.424963 1.437292 1.452900 1.473379 1.859374 1.797920 1.773678 2.014601 1.920851 1.918689 1.723989 1.989840 1.775852 2.091207 2.154452 1.713004 1.996565 1.847769 1.991423 2.271802 1.900888 2.232255 1.820115 1.975907 2.343568 2.101808 1.798064 2.616881 2.440375 2.321063 2.204665 2.307099 2.472737 2.470272 1.736109 2.304760 2.382504 2.091607 1.732476 2.034160 2.101492 3.134259 2.946244 2.087609 2.881574 2.347187 3.064313 2.960299 2.792317 2.512839 2.367419 2.343708 2.472490 2.358280 2.589011 2.425264 2.737682 2.730285 2.668136 2.632626 2.456443 2.668937 2.573725 2.541194 2.748366 2.680231 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97458 1.01037 1.08751 0.92731 1.79742 1.78810 1.80204 0.22777 0.22853 0.22788 0.85496 0.73590 0.90872 0.86219 0.68889 0.97252 1.13232 0.85937 0.94423 0.90179 1.00058 1.12760 1.30195 0.17943 0.35094 0.47330 1.13253 0.85919 0.97432 0.85492 1.14701 1.12829 1.10088 0.31797 0.41049 0.33422 1.15907 0.83125 0.81042 0.74660 0.96892 0.98665 1.16604 0.15261 0.17864 0.41719 1.15974 0.83025 0.88219 0.78369 0.95493 1.06512 0.90641 -0.03063 0.20603 0.29266 1.15915 0.83128 0.82845 0.72308 1.01292 1.09597 1.02682 0.25508 0.40613 0.27565 1.17438 0.81383 0.76114 0.34073 0.92481 0.85911 0.78078 -0.08576 -0.04217 0.17983 1.17428 0.81380 0.74497 0.46669 0.90236 0.90900 0.81532 -0.11543 -0.20811 0.20168 1.17427 0.81385 0.74550 0.45342 0.90601 0.88854 0.83328 -0.09544 -0.10025 0.15473 1.17436 0.81380 0.76381 0.40490 0.91943 0.86826 0.79816 -0.01578 0.18375 0.20545 1.17438 0.81379 0.76445 0.41232 0.87652 0.90796 0.79262 0.11624 0.00823 0.21396 1.17431 0.81426 0.73147 0.65047 0.80516 0.87444 0.95542 0.06772 0.07490 0.21019 1.17426 0.81402 0.73872 0.57373 0.90320 0.92195 0.82488 0.14056 0.14167 0.26573 1.17436 0.81399 0.75210 0.54856 0.89830 0.92570 0.79576 0.06775 0.09308 0.22700 1.17440 0.81396 0.75464 0.56164 0.91147 0.93391 0.76099 0.07637 0.11255 0.22062 1.17425 0.81416 0.72521 0.66259 0.87646 0.87525 0.93026 0.15662 0.11470 0.22469 1.17435 0.81396 0.75202 0.54612 0.90297 0.92062 0.80039 -0.01912 0.20273 0.20744 1.17446 0.81393 0.77276 0.34266 0.90054 0.80761 0.82122 -0.09195 -0.00321 0.17239 1.17433 0.81407 0.74740 0.55782 0.94132 0.89412 0.79749 0.14829 0.02254 0.25950 1.17436 0.81406 0.74847 0.55298 0.93282 0.88737 0.80192 0.19292 -0.01160 0.19883 1.17451 0.81394 0.74893 0.67963 0.90239 0.78616 0.84239 -0.02716 -0.01460 0.20233 1.17461 0.81415 0.79281 0.24048 0.88490 0.77341 0.79955 0.10833 0.11244 0.05417 1.17435 0.81431 0.74838 0.68744 0.69471 0.97969 0.96014 0.05985 0.22987 0.18758 0.50025 0.20182 0.51066 0.22972 0.51281 0.23656 0.51531 0.27502 0.51919 0.22444 0.51197 0.22255 0.51149 0.25952 0.50737 0.25878 0.50806 0.20378 0.51517 0.23748 0.51195 0.23159 0.51181 0.26437 0.51187 0.26566 0.51287 0.24167 0.49223 0.18836 0.48657 0.17218 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 Cl O O 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 H H -0.062545 -0.271513 -0.259826 -0.417385 -0.050380 -0.614533 0.293322 0.295447 0.226103 -0.116151 -0.080462 -0.358353 -0.498719 -0.296596 -0.320548 -0.554198 -0.301497 0.289589 -0.356877 -0.292131 -0.108521 0.245144 -0.536318 0.297926 0.259615 0.250638 0.209678 0.256362 0.265487 0.228987 0.233859 0.288161 0.247355 0.256461 0.223828 0.222475 0.245459 0.319408 0.341248 0.00000 1.37537273e+00 -2.88131782e+00 -8.41737505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4958 -7.3236 -2.1395 8.3924 -126.5540 -138.3729 -142.0185 3.0849 7.8870 14.5642 9.0945 -2.7244 -6.3700 3.0849 7.8870 14.5642 303.6953 -244.0881 -11.1387 23.0096 -63.1475 -55.6374 12.3920 -46.5784 -64.6516 -61.9273 -6351.1502 -6469.3791 -383.0759 47.6049 167.9074 817.9270 440.5541 62.1766 173.8124 -2274.4299 -1300.5748 -1114.2811 313.5754 259.4362 165.4869 0 -1430.8477949 7.067E-9 5.114E-6 6.7615056,-2.0255506,-4.735955,2.2935181,5.8637861,10.8281262 C01 [X(C17H16Cl1N3O2)] 1.3753727 -2.8813178 -0.8417375 @ 0.000003857 -0.000007635 -0.000001831 0.000003813 -0.000000795 -0.000004315 0.000002606 0.000001615 0.000000195 -0.000003531 -0.000006506 -0.000027174 0.000002684 0.000001491 -0.000002818 0.000011135 -0.000004460 0.000008928 -0.000012390 -0.000014106 0.000001907 0.000006424 0.000001293 0.000001498 -0.000002981 0.000000051 0.000001706 -0.000002452 0.000001027 -0.000001221 -0.000003267 0.000003320 -0.000003196 0.000011183 0.000002261 0.000004301 0.000004143 -0.000000448 0.000002609 0.000007824 -0.000004037 -0.000002364 0.000002144 0.000000080 0.000000540 -0.000009802 0.000014854 0.000004522 0.000002872 -0.000004106 0.000000194 -0.000001070 -0.000003373 0.000004353 -0.000000504 0.000002782 -0.000003164 0.000000788 0.000002960 -0.000004374 -0.000009694 0.000013314 -0.000000401 -0.000004150 0.000002621 0.000003408 -0.000006487 0.000001021 0.000002260 -0.000002821 0.000004279 0.000007083 -0.000005280 -0.000001036 0.000001092 0.000001198 0.000005057 0.000003977 -0.000000588 0.000000484 0.000000493 -0.000001868 -0.000001039 0.000008616 0.000000596 -0.000000420 -0.000001265 0.000002847 -0.000006911 -0.000000369 0.000005931 -0.000003530 -0.000000147 0.000000637 -0.000000166 -0.000001104 0.000000209 -0.000000003 -0.000001178 -0.000000398 -0.000001241 0.000002094 0.000001285 0.000000712 -0.000000500 0.000000857 -0.000000846 -0.000001485 -0.000000076 0.000000080 0.000000545 -0.000004413 0.000000029 -0.000004617 -0.000001262 0.000001326 0.000001203 313.65379999999976 AuxInfo=1/0/N:23,20,19,14,15,16,12,17,13,21,18,9,8,10,11,22,7,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:39ClOO1NN2NC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5s8;s5s9;s4;s8;s9;s10;s12;s11;s2s13;s15s18;s14;s1s17s20;s3s6s16;s2;s4;s12;s12;s13;s14;s15;s16;s16;s17;s19;s20;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000154978 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H16ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.65379999999976 0 1 AuxInfo=1/0/N:23,20,19,14,15,16,12,17,13,21,18,9,8,10,11,22,7,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:39ClOO1NN2NC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5s8;s5s9;s4;s8;s9;s10;s12;s11;s2s13;s15s18;s14;s1s17s20;s3s6s16;s2;s4;s12;s12;s13;s14;s15;s16;s16;s17;s19;s20;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11302.inp" -scrdir="/scratch/" chk=000154978-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154978 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 35 16 16 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 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 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 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| 0.000129 0.000036 0.102127 0.027474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.300730e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1878.4453087887 270 628 270 86 86 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 0 313.65379999999976 AuxInfo=1/0/N:23,20,19,14,15,16,12,17,13,21,18,9,8,10,11,22,7,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:39ClOO1NN2NC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5s8;s5s9;s4;s8;s9;s10;s12;s11;s2s13;s15s18;s14;s1s17s20;s3s6s16;s2;s4;s12;s12;s13;s14;s15;s16;s16;s17;s19;s20;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.534615 0.000000 8.885484 8.696816 0.000000 6.994654 5.087629 4.293109 0.000000 5.171611 5.628474 8.197633 4.302567 0.000000 9.851130 8.371216 2.320145 4.887974 8.530994 0.000000 6.107209 4.907439 5.485862 1.392089 2.912340 5.988600 0.000000 6.880860 3.709767 6.679760 2.442682 2.499043 6.895300 1.448969 0.000000 4.670293 6.166251 5.879349 2.490489 2.501514 6.587997 1.437957 2.476470 0.000000 6.420021 4.256924 7.922665 3.757696 1.373318 8.114000 2.490910 1.455031 2.814102 0.000000 4.134601 6.406312 7.293468 3.791122 1.367034 7.847091 2.488227 2.813339 1.463832 2.337757 0.000000 7.068286 6.343538 2.913467 1.474760 5.343167 3.688413 2.576188 3.798773 3.159358 5.013637 4.571065 0.000000 8.308206 2.374643 6.927092 2.899145 3.767354 6.918969 2.533585 1.430675 3.814369 2.481513 4.239780 4.260789 0.000000 4.094637 7.436617 5.313176 3.014734 3.766755 6.389643 2.542994 3.826959 1.440958 4.243093 2.486803 3.085249 5.064572 0.000000 7.563590 3.751589 9.132005 4.926787 2.400364 9.149462 3.797626 2.484559 4.249663 1.436091 3.642082 6.248544 2.825604 5.675626 0.000000 8.490725 6.340509 2.457774 2.477218 6.466674 2.473326 3.706466 4.609566 4.542086 5.930435 5.869641 1.547243 4.652836 4.599737 6.988836 0.000000 2.786570 7.817409 7.998470 4.990720 2.391518 8.668987 3.804237 4.255525 2.506091 3.643512 1.442265 5.521406 5.681016 2.840902 4.790401 6.893884 0.000000 9.177452 1.405829 8.271011 4.297516 4.224041 8.104480 3.807682 2.464889 4.939307 2.853321 5.044355 5.648147 1.398723 6.280439 2.439654 5.939764 6.439108 0.000000 8.849837 2.506835 9.300276 5.156717 3.690438 9.165518 4.315661 2.867496 5.123412 2.472118 4.808466 6.526308 2.460413 6.546373 1.391457 7.012922 6.066525 1.435639 0.000000 2.796686 8.636722 6.251608 4.403415 4.223999 7.381735 3.811482 4.947934 2.477098 5.047200 2.862522 4.361960 6.280070 1.392298 6.435776 5.840611 2.463046 7.404104 7.477431 0.000000 1.826296 8.779049 7.537158 5.206434 3.657703 8.444938 4.281434 5.094248 2.844678 4.778817 2.444363 5.415471 6.514153 2.430154 6.037588 6.858116 1.383062 7.446724 7.245772 1.429839 0.000000 8.990371 7.841443 1.266081 3.828774 7.719167 1.384290 5.021767 6.062679 5.602496 7.327845 6.960189 2.534915 6.186477 5.319086 8.448941 1.536661 7.797166 7.473273 8.530605 6.377002 7.528310 0.000000 11.566596 1.465434 10.145969 6.523299 6.484202 9.724645 6.229794 4.923747 7.399101 5.157802 7.443763 7.793289 3.716453 8.728243 4.283355 7.773375 8.799256 2.460289 2.892900 9.862928 9.869713 9.262660 0.000000 7.948937 4.407093 4.569238 1.020793 4.819295 5.018475 2.053122 2.571351 3.360773 4.012583 4.537387 2.114097 2.492750 3.991369 4.964347 2.558229 5.828536 3.844065 4.918509 5.381289 6.145252 4.017555 5.867449 0.000000 7.103791 7.102512 2.527199 2.157049 5.955631 3.993098 3.230274 4.536764 3.591894 5.720898 5.053732 1.106890 5.031583 3.142292 6.996443 2.160720 5.863517 6.428177 7.307608 4.318129 5.549798 2.657370 8.561296 2.705927 0.000000 6.339594 6.873803 3.225783 2.110268 5.082292 3.788317 2.703526 3.988832 2.871806 4.985430 4.181108 1.103535 4.694040 2.648447 6.290190 2.179940 4.956351 6.041553 6.745382 3.760869 4.766222 2.842533 8.281885 2.954960 1.785497 0.000000 8.892720 2.507806 6.266644 2.638060 4.702648 6.219868 2.830963 2.222241 4.251359 3.496704 4.965034 3.858462 1.095598 5.311868 3.918828 3.972869 6.396966 2.123236 3.426573 6.630047 7.070642 5.500142 3.970637 1.910946 4.597771 4.486103 0.000000 4.929445 7.607648 4.376313 2.746935 4.677380 5.714984 2.807983 4.227354 2.202586 4.933574 3.483341 2.459430 5.268723 1.091853 6.352232 3.975320 3.930645 6.586189 7.060475 2.132976 3.411128 4.540385 8.976046 3.683477 2.215450 2.213262 5.294131 0.000000 7.506913 4.669549 10.050049 5.874389 2.569784 10.077100 4.649140 3.458569 4.839826 2.160756 3.931484 7.151125 3.919227 6.217832 1.094110 7.963674 4.823265 3.446172 2.172840 6.783017 6.162044 9.389735 4.966469 5.995142 7.878256 7.092517 5.012764 7.008924 0.000000 8.676869 5.914616 3.347448 2.770790 6.274702 2.578578 3.756054 4.421479 4.665516 5.672351 5.832574 2.193459 4.367974 4.961703 6.619720 1.105534 6.908180 5.543665 6.587356 6.181077 7.029172 2.203065 7.289852 2.803032 3.084627 2.500236 3.744369 4.545705 7.581495 0.000000 9.237764 5.961246 2.869814 2.678864 6.874050 3.040226 4.024434 4.753813 5.058113 6.171472 6.392569 2.180922 4.526263 5.212998 7.117555 1.109760 7.518530 5.754054 6.964718 6.525648 7.550644 2.141882 7.389974 2.350513 2.545984 3.090726 3.660217 4.542897 8.151794 1.787125 0.000000 2.960165 8.197708 9.057365 5.927817 2.572337 9.626249 4.658537 4.849567 3.481521 3.941916 2.173687 6.540351 6.230644 3.933057 4.836638 7.866042 1.092550 6.794633 6.197405 3.466731 2.177775 8.807864 9.038052 6.707880 6.931445 5.967014 7.056897 5.022535 4.621293 7.798229 8.482793 0.000000 9.718243 2.788405 10.336106 6.228796 4.555978 10.115238 5.409429 3.961384 6.184671 3.458865 5.765926 7.595099 3.452630 7.611750 2.156073 8.012835 6.946390 2.206353 1.093913 8.498160 8.181990 9.533543 2.580119 5.935967 8.382013 7.819565 4.321989 8.146935 2.506831 7.541332 7.921592 6.957348 0.000000 2.910874 9.586934 6.206457 5.083009 5.313799 7.538968 4.707443 5.935673 3.471055 6.120349 3.954602 4.790551 7.218837 2.168151 7.515765 6.226797 3.442123 8.395541 8.532212 1.093253 2.192977 6.525739 10.850888 6.057689 4.537932 4.187622 7.474737 2.465022 7.869634 6.683054 6.928114 4.360434 9.562572 0.000000 11.576874 2.135392 10.730822 6.914512 6.485538 10.500815 6.503741 5.155920 7.580041 5.214376 7.513893 8.274295 4.087780 8.916915 4.214426 8.415744 8.819589 2.786529 2.880425 9.992089 9.926852 9.930305 1.107135 6.292931 8.967932 8.773493 4.477382 9.214085 4.770117 8.024724 8.017565 8.992522 2.376438 10.988917 0.000000 11.592361 2.135758 10.541396 6.919399 6.464365 9.946223 6.513007 5.161852 7.599047 5.207921 7.507796 8.144194 4.090466 8.976095 4.205468 8.111841 8.810800 2.790722 2.880307 10.048373 9.946901 9.586416 1.107215 6.365435 9.000776 8.507551 4.471561 9.310539 4.755625 7.504110 7.852224 8.961317 2.377769 11.069677 1.810359 0.000000 12.508853 2.047042 10.396158 7.061650 7.486770 9.891630 6.953313 5.741618 8.207403 6.137438 8.376045 8.253343 4.421424 9.482338 5.350161 8.058819 9.760812 3.333148 3.965678 10.677693 10.778408 9.495123 1.099904 6.299645 8.994091 8.824949 4.430418 9.632783 6.062712 7.582159 7.563659 10.053241 3.674015 11.631414 1.803017 1.803372 0.000000 10.107426 7.914690 3.241649 4.970149 8.390698 1.018327 5.979514 6.712110 6.679125 7.895563 7.841641 3.971058 6.628716 6.680227 8.824444 2.647269 8.733832 7.712078 8.765421 7.711295 8.653282 2.112678 9.205526 5.025564 4.507833 4.032448 5.944514 6.132624 9.747581 2.319056 3.194208 9.630321 9.662746 7.987057 10.046631 9.348781 9.350299 0.000000 10.371536 9.379847 2.549160 5.801629 9.426118 1.020446 6.903213 7.870018 7.405814 9.071648 8.672596 4.515457 7.929317 7.068463 10.137275 3.410929 9.404185 9.123506 10.179883 7.960298 9.070776 2.074128 10.729036 5.965721 4.660881 4.549720 7.225109 6.342874 11.050514 3.595196 3.922346 10.372883 11.133017 7.997837 11.510512 10.950300 10.871410 1.758425 0.000000 C17H16ClN3O2 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 0 313.65379999999976 AuxInfo=1/0/N:23,20,19,14,15,16,12,17,13,21,18,9,8,10,11,22,7,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:39ClOO1NN2NC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5s8;s5s9;s4;s8;s9;s10;s12;s11;s2s13;s15s18;s14;s1s17s20;s3s6s16;s2;s4;s12;s12;s13;s14;s15;s16;s16;s17;s19;s20;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1992962 0.1594484 0.0912568 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= 15225 NPrTT= 77558 LenC2= 12571 LenP2D= 39297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.63D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1430.47836485488 -1430.58797578789 -0.109610933018 -1430.61392254863 -0.025946760735 -1430.21164261136 0.402279937271 -1430.81517357011 -0.603530958756 -1430.82724007420 -0.012066504083 -1430.84383184779 -0.016591773590 -1430.84756623722 -0.003734389431 -1430.84767111840 -0.000104881180 -1430.84767958309 -0.000008464694 -1430.84780516026 -0.000125577165 -1430.84780482561 0.000000334644 -1430.84780559044 -0.000000764832 -1430.84780582901 -0.000000238569 -1430.84780585865 -0.000000029640 -1430.84780586128 -0.000000002628 -1430.84780586154 -0.000000000261 -1430.84780586163 -0.000000000088 -1430.84780586158 0.000000000050 -1430.84780586 19 1.424865483634e+03 -7.112223275167e+03 2.378064676882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679443157. IVT= 242632 IEndB= 242632 NGot= 2818572288 MDV= 2149080252 LenX= 2149080252 LenY= 2149006911 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= 36585 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= 2818571624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212220. 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= 36585 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= 1.58D-14 1.00D-09 XBig12= 1.21D+03 2.58D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 4.34D+02 4.00D+00. 117 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.42D+00 1.51D-01. 117 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.47D-03 4.96D-03. 95 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 3.75D-07 4.69D-05. 18 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 3.99D-11 4.99D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 4.75D-15 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.51D-14 Solved reduced A of dimension 584 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.779 -3.030 263.413 9.350 -22.673 119.780 785.958 -6.623 557.665 30.649 -102.454 225.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3421.600S Fri Sep 1 00:49:57 2017 -100.69520 -18.80057 -18.74845 -14.04061 -14.03533 -13.98069 -10.02413 -9.97359 -9.97011 -9.96235 -9.95923 -9.95357 -9.94257 -9.93893 -9.93493 -9.92657 -9.92503 -9.91862 -9.91699 -9.91543 -9.91305 -9.91081 -9.90748 -9.17422 -6.99990 -6.98636 -6.98591 -0.97549 -0.96166 -0.88105 -0.85550 -0.84471 -0.79961 -0.77519 -0.75420 -0.73532 -0.70108 -0.69789 -0.67623 -0.67206 -0.63429 -0.62222 -0.59234 -0.56871 -0.55238 -0.54804 -0.54473 -0.51270 -0.50452 -0.49453 -0.48044 -0.46387 -0.45049 -0.44297 -0.43880 -0.42771 -0.42077 -0.41441 -0.40680 -0.39660 -0.39096 -0.38895 -0.37773 -0.37424 -0.37045 -0.36759 -0.36638 -0.35096 -0.34502 -0.34052 -0.33165 -0.32311 -0.31938 -0.31667 -0.30045 -0.28850 -0.28081 -0.26132 -0.25685 -0.24671 -0.23184 -0.22398 -0.21771 -0.20931 -0.19948 -0.16767 -0.09500 -0.04695 -0.04075 -0.03792 -0.00738 -0.00434 0.01633 0.03280 0.03498 0.03988 0.08050 0.08248 0.08697 0.09111 0.09900 0.10591 0.10627 0.12497 0.12744 0.13801 0.14498 0.14557 0.15052 0.15292 0.16104 0.16373 0.16491 0.16755 0.17242 0.17854 0.19134 0.19558 0.19888 0.21354 0.21669 0.22256 0.22519 0.23041 0.24579 0.25437 0.25559 0.26196 0.26722 0.27554 0.27748 0.28396 0.28960 0.29236 0.29630 0.30250 0.30995 0.31763 0.32269 0.32992 0.33450 0.33815 0.34382 0.35084 0.35351 0.35902 0.36841 0.36953 0.37148 0.37958 0.38112 0.38685 0.39075 0.39691 0.40278 0.40754 0.41219 0.41510 0.42181 0.42609 0.43399 0.44818 0.45019 0.46155 0.46636 0.47995 0.48168 0.49027 0.49195 0.49940 0.50448 0.51466 0.52424 0.52986 0.54454 0.56079 0.56808 0.57146 0.59239 0.60815 0.61485 0.63229 0.63704 0.64790 0.66223 0.67769 0.68691 0.69525 0.70447 0.71964 0.73101 0.74111 0.75685 0.75827 0.77936 0.78048 0.79053 0.80539 0.80835 0.82559 0.83566 0.84413 0.85576 0.86282 0.88683 0.89238 0.91953 0.92932 0.93822 0.96027 0.96966 0.98326 0.99122 1.00459 1.00677 1.01639 1.02863 1.03768 1.04232 1.06672 1.08192 1.08485 1.11367 1.11787 1.13435 1.13674 1.14698 1.16569 1.20034 1.21803 1.24919 1.25218 1.27225 1.29681 1.34730 1.37039 1.37753 1.44411 1.46753 1.49998 1.52752 1.66403 1.78541 5.88275 5.91689 5.91941 8.81888 22.25144 22.40416 22.43388 22.50331 22.50516 22.53447 22.55748 22.56426 22.60793 22.62088 22.63927 22.68680 22.70681 22.72606 22.75616 22.78147 22.79181 31.42359 31.51751 31.59360 41.53680 41.55133 217.72114 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 Cl O O 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 H H -0.062520 -0.271490 -0.259831 -0.417224 -0.050328 -0.614469 0.293148 0.295451 0.225863 -0.116031 -0.080597 -0.358227 -0.498835 -0.296403 -0.320594 -0.554173 -0.301404 0.289570 -0.356911 -0.292097 -0.108533 0.245060 -0.536348 0.297929 0.259588 0.250622 0.209714 0.256335 0.265518 0.228981 0.233846 0.288133 0.247389 0.256433 0.223843 0.222484 0.245460 0.319405 0.341242 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O N N N C C C C C C C C C C C C C C C C C -0.062520 -0.271490 -0.259831 -0.119294 -0.050328 0.046178 0.293148 0.295451 0.225863 -0.116031 -0.080597 0.151984 -0.289121 -0.040068 -0.055076 -0.091346 -0.013271 0.289570 -0.109522 -0.035665 -0.108533 0.245060 0.155439 0.00000 2.73376132e+00 1.59159482e+00 9.46391746e-01 3.98779091e+02 -3.02976867e+00 2.63413493e+02 9.34971145e+00 -2.26725132e+01 1.19779762e+02 -3.0834 -0.0014 -0.0013 -0.0010 3.4168 5.0126 17.0494 30.2688 33.5549 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 16.9598 30.2236 33.5506 40.0602 63.5556 75.5819 104.9490 114.2525 119.9033 151.5106 167.8908 184.5934 216.9811 225.4684 242.9445 258.1204 265.1751 286.3342 328.0670 342.0709 393.5939 401.4402 419.6534 430.9199 442.3318 459.6473 498.1566 505.1161 513.2540 537.3232 537.6019 559.4282 590.4111 600.8648 606.1980 638.9499 657.5511 664.5963 681.0160 698.4032 727.0124 749.6114 768.2052 801.7766 811.8266 827.1432 837.6067 847.3411 867.2108 889.9266 901.0546 947.1892 949.5701 967.3619 1011.7467 1012.8234 1040.4723 1056.6074 1075.3309 1086.8180 1110.0634 1124.8718 1135.8164 1145.9024 1170.8272 1189.7768 1212.8332 1216.6364 1243.0449 1259.0594 1267.8547 1290.5233 1294.3106 1321.2620 1348.4556 1368.0744 1377.7956 1396.5560 1417.4937 1430.9686 1437.9773 1444.4316 1449.1288 1468.3498 1473.3328 1476.0287 1493.3315 1508.4634 1522.5242 1548.1544 1553.5201 1598.2457 1603.8772 1634.6945 1645.9250 2961.7922 2975.8942 2990.4116 3043.1603 3051.1876 3073.0053 3124.5627 3131.9437 3151.1045 3163.8397 3172.9500 3180.5478 3186.6209 3516.1557 3544.1983 3672.3062 4.7896 5.1553 6.9076 7.8330 3.2096 3.5594 3.9892 6.8749 4.0965 3.0425 6.1213 4.0104 1.8753 3.2081 3.8270 5.7816 2.7886 4.6604 5.1850 4.6911 6.6626 4.5396 3.2902 3.3845 3.9900 2.4154 1.7330 1.7975 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