Gaussian 09 GINC-KIMIK2024 CBGUSER 000233161 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 289.6539999999998 0 1 AuxInfo=1/0/N:13,11,10,15,18,9,14,12,16,17,19,1,8,7,6,5,3,4,2/E:(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35ClSO1O1O1NNNCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s7;s2;s9;s10;s6;s11;s12;s12;;s1s14s16;s15s16;s5s7s16;s9;s9;s10;s10;s11;s11;s6;s13;s13;s13;s14;s15;s18;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29070.inp" -scrdir="/scratch/" chk=000233161.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233161 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 32 16 16 16 14 14 14 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 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 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 (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 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 18 17 3 4 6 9 19 12 26 8 19 33 34 35 10 20 21 11 22 23 13 24 25 14 15 27 28 29 17 30 18 31 17 18 19 32 1.7273 1.4413 1.438 1.7463 1.7487 1.2213 1.4057 1.0325 1.4193 1.4017 1.0205 1.0315 1.031 1.5323 1.1118 1.1125 1.5366 1.1109 1.1121 1.5259 1.1079 1.1081 1.4117 1.419 1.0968 1.0967 1.0966 1.3905 1.0964 1.3877 1.088 1.3981 1.4088 1.4878 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 12 8 8 19 7 7 34 2 2 2 10 10 20 9 9 9 11 11 22 10 10 10 13 13 24 6 6 14 11 11 11 27 27 28 12 12 17 12 12 18 17 17 18 1 1 14 15 15 16 5 5 7 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 6 9 6 9 9 12 26 26 19 33 33 34 35 35 10 20 21 20 21 21 11 22 23 22 23 23 13 24 25 24 25 25 14 15 15 27 28 29 28 29 29 17 30 30 18 31 31 18 19 19 14 16 16 16 32 32 7 16 16 121.3931 102.1195 110.789 108.7485 109.861 101.8451 126.4505 117.5287 115.4374 121.9314 112.5517 124.4228 109.9824 108.8862 105.2492 110.1103 111.9433 112.1087 109.4099 109.3692 103.6988 111.3694 110.318 110.2323 109.254 109.2918 106.2355 111.2642 110.0548 110.0265 109.7312 109.6974 105.9273 121.4521 118.8196 119.699 111.8365 111.1338 111.8737 107.1891 107.327 107.2176 118.5436 121.6272 119.6756 120.0391 120.24 119.7186 118.0581 123.7941 118.0509 118.1181 119.1738 122.7067 120.878 120.1984 118.9235 119.502 124.5594 115.7951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 3 4 4 4 6 6 6 2 2 26 26 19 19 33 33 8 8 33 33 2 2 2 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 6 6 15 15 6 6 14 14 12 12 30 30 12 12 31 31 18 18 19 19 17 17 19 19 17 17 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 8 8 8 8 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 12 26 12 26 12 26 10 20 21 10 20 21 10 20 21 14 15 14 15 34 35 34 35 5 16 5 16 11 22 23 11 22 23 11 22 23 13 24 25 13 24 25 13 24 25 27 28 29 27 28 29 27 28 29 17 30 17 30 18 31 18 31 1 16 1 16 16 32 16 32 1 14 1 14 15 32 15 32 5 7 5 7 -168.5069 2.2944 -39.0481 131.7532 76.9137 -112.2851 76.2302 -45.7115 -161.767 -60.6192 177.4391 61.3836 -175.7659 62.2924 -53.7631 3.2349 -174.7903 -167.7336 14.2413 -51.1071 63.7394 117.4245 -127.729 -6.8319 177.3244 -173.9699 10.1865 178.6448 -59.8569 57.1573 -57.9233 63.575 -179.4108 55.0326 176.5309 -66.4549 179.8755 58.0238 -58.3349 57.76 -64.0917 179.5496 -58.0911 -179.9428 63.6984 60.1168 179.867 -60.3214 -177.8438 -58.0935 61.718 -61.8638 57.8864 177.698 -175.9607 8.5609 2.0474 -173.4311 176.5273 -4.0289 -1.5332 177.9105 -179.72 -0.1487 -4.151 175.4203 -0.9146 178.9838 179.6387 -0.4629 177.3319 -2.235 0.9872 -178.5797 2.7515 -177.1482 179.3097 -0.5899 126.819 -57.574 -49.5259 126.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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= 11935 NPrTT= 59098 LenC2= 9853 LenP2D= 30126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.56D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00119 0.00276 0.00313 0.00420 0.00657 0.00730 0.01099 0.01315 0.01462 0.01675 0.01720 0.01871 0.01950 0.02040 0.02071 0.02115 0.02140 0.02194 0.02285 0.03624 0.03730 0.04226 0.04247 0.04572 0.04852 0.04878 0.05546 0.05557 0.05688 0.07850 0.08152 0.08351 0.08584 0.09272 0.11651 0.11885 0.12051 0.12334 0.14028 0.15111 0.15596 0.15942 0.15990 0.16000 0.16019 0.16040 0.16064 0.16114 0.17250 0.17688 0.21707 0.21821 0.21987 0.22175 0.22504 0.22569 0.22788 0.24181 0.25081 0.25159 0.25346 0.25679 0.26170 0.28754 0.28991 0.29772 0.30601 0.32005 0.32353 0.32381 0.32494 0.32559 0.32811 0.32844 0.34046 0.34059 0.34128 0.34269 0.34372 0.35255 0.36850 0.39925 0.41544 0.42235 0.42624 0.42844 0.43107 0.43385 0.44329 0.44685 0.45750 0.45942 0.47907 0.50459 0.62012 0.76325 0.92656 1.00382 RFO step: Lambda=-2.29006200D-08. 1 2 3 0.00181677 0.00000173 0.00000000 0.00000110 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 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 3.48810 3.06832 3.07115 3.48821 3.66992 2.41019 2.65639 1.94129 2.69183 2.61820 1.92930 1.94962 1.94930 2.88499 2.08200 2.08383 2.93451 2.09128 2.09075 2.91772 2.09402 2.09421 2.68359 2.69415 2.08908 2.08744 2.08913 2.65705 2.06581 2.64199 2.07002 2.67908 2.69690 2.86403 2.06964 2.11897 1.78410 1.92073 1.95525 1.89117 1.75882 2.20848 1.90842 2.09414 2.11913 2.01859 2.14546 1.91554 1.91280 1.90717 1.92013 1.78339 1.80606 2.00262 1.98770 1.94173 1.92585 1.92223 1.91829 1.90878 1.91217 1.87582 1.94686 1.91314 1.91191 1.91289 1.91428 1.86287 2.13992 2.07065 2.07199 1.93928 1.93687 1.93862 1.88271 1.88152 1.88243 2.08462 2.10870 2.08794 2.09177 2.09593 2.09537 2.00822 2.28546 1.98950 1.97712 2.14774 2.15826 2.15106 2.11326 2.01886 2.09720 2.09883 2.08714 -2.87672 -0.13948 -0.58132 2.15592 1.42601 -2.11993 1.41960 -0.71491 -2.73362 -0.93446 -3.06896 1.19552 -2.98932 1.15936 -0.85935 -0.12262 3.05752 -2.82130 0.35884 -1.08824 1.00627 2.05751 -2.13118 0.00168 -3.13387 3.13881 0.00327 3.10801 -1.06616 0.99732 -1.17630 0.93272 2.99621 1.08979 -3.08438 -1.02089 3.13634 1.01448 -1.02406 1.01931 -1.10255 -3.14109 -1.03251 3.12881 1.09027 1.04747 -3.14094 -1.04697 -3.11370 -1.01893 1.07504 -1.07393 1.02084 3.11481 -3.07155 0.13695 0.03146 -3.04322 3.07767 -0.04736 -0.02690 3.13126 3.14006 -0.01378 -0.06764 3.06171 0.00402 -3.13203 3.12905 -0.00700 3.11951 -0.00866 -0.01893 3.13609 0.01359 -3.13327 -3.13061 0.00572 3.13864 -0.00900 0.00018 3.13572 -0.00001 0.00000 0.00003 0.00007 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00003 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 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 0.00000 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 0.00025 -0.00003 0.00001 0.00071 -0.00012 0.00001 -0.00007 0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00003 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00008 0.00000 0.00003 -0.00001 0.00002 0.00006 0.00011 -0.00027 -0.00019 -0.00024 -0.00012 -0.00002 -0.00001 0.00002 -0.00002 -0.00011 -0.00007 0.00004 0.00002 -0.00001 -0.00005 0.00002 -0.00002 -0.00002 0.00002 0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00004 0.00001 0.00006 -0.00005 -0.00002 -0.00008 0.00001 0.00007 -0.00005 -0.00008 0.00013 -0.00001 -0.00002 0.00003 -0.00004 0.00004 0.00000 0.00096 -0.00053 0.00103 -0.00046 0.00103 -0.00046 -0.00021 -0.00019 -0.00017 -0.00036 -0.00033 -0.00032 -0.00033 -0.00031 -0.00029 -0.00165 -0.00155 0.00001 0.00011 -0.00094 -0.00111 -0.00076 -0.00093 0.00003 0.00024 -0.00017 0.00004 0.00035 0.00030 0.00034 0.00037 0.00032 0.00036 0.00032 0.00028 0.00031 0.00005 0.00005 0.00005 0.00006 0.00007 0.00007 0.00008 0.00009 0.00009 0.00010 0.00009 0.00009 0.00007 0.00007 0.00007 0.00008 0.00008 0.00007 0.00019 0.00023 0.00008 0.00013 -0.00020 -0.00022 -0.00010 -0.00012 0.00007 0.00001 0.00003 -0.00004 0.00002 -0.00005 0.00004 -0.00003 -0.00015 -0.00008 0.00002 0.00009 0.00006 0.00013 -0.00008 -0.00001 -0.00118 -0.00139 -0.00101 -0.00122 -0.00003 -0.00001 0.00001 0.00029 -0.00007 -0.00001 0.00004 0.00003 0.00004 0.00002 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00009 0.00001 -0.00006 -0.00008 -0.00023 -0.00014 -0.00001 0.00003 -0.00002 0.00007 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00084 -0.00037 0.00087 -0.00034 0.00088 -0.00033 -0.00053 -0.00055 -0.00052 -0.00049 -0.00050 -0.00047 -0.00056 -0.00058 -0.00055 -0.00116 -0.00096 0.00018 0.00038 -0.00035 -0.00027 -0.00026 -0.00018 -0.00002 0.00007 -0.00011 -0.00003 0.00007 0.00007 0.00008 0.00009 0.00009 0.00009 0.00006 0.00007 0.00007 0.00004 0.00004 0.00005 0.00006 0.00006 0.00006 0.00003 0.00003 0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00017 0.00015 -0.00003 -0.00005 -0.00023 -0.00014 -0.00003 0.00005 0.00001 0.00003 0.00004 0.00005 0.00011 0.00003 0.00002 -0.00006 0.00005 0.00004 -0.00001 -0.00003 -0.00010 -0.00003 -0.00005 0.00002 0.00028 0.00019 0.00022 0.00013 0.00023 -0.00005 0.00002 0.00100 -0.00019 0.00000 -0.00003 0.00006 0.00003 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00003 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00015 0.00012 -0.00034 -0.00027 -0.00046 -0.00026 -0.00003 0.00002 0.00001 0.00005 -0.00005 -0.00007 0.00005 0.00003 -0.00002 -0.00004 0.00003 -0.00004 -0.00002 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00005 0.00002 -0.00008 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00006 -0.00004 -0.00002 -0.00009 0.00004 0.00004 -0.00006 -0.00004 0.00010 0.00001 -0.00002 0.00000 -0.00006 0.00004 0.00002 0.00180 -0.00090 0.00190 -0.00080 0.00191 -0.00079 -0.00075 -0.00074 -0.00069 -0.00084 -0.00083 -0.00079 -0.00090 -0.00089 -0.00084 -0.00281 -0.00250 0.00019 0.00050 -0.00129 -0.00138 -0.00102 -0.00111 0.00001 0.00030 -0.00028 0.00001 0.00042 0.00038 0.00041 0.00046 0.00042 0.00045 0.00039 0.00034 0.00038 0.00009 0.00009 0.00010 0.00012 0.00012 0.00013 0.00012 0.00012 0.00013 0.00011 0.00011 0.00011 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 0.00036 0.00038 0.00005 0.00008 -0.00042 -0.00035 -0.00013 -0.00006 0.00009 0.00003 0.00007 0.00001 0.00013 -0.00001 0.00006 -0.00008 -0.00010 -0.00004 0.00000 0.00006 -0.00004 0.00010 -0.00013 0.00001 -0.00090 -0.00119 -0.00079 -0.00109 3.48833 3.06828 3.07117 3.48921 3.66973 2.41019 2.65636 1.94135 2.69186 2.61823 1.92930 1.94965 1.94931 2.88499 2.08200 2.08382 2.93452 2.09128 2.09075 2.91771 2.09402 2.09421 2.68364 2.69417 2.08908 2.08744 2.08913 2.65700 2.06579 2.64198 2.07003 2.67906 2.69693 2.86397 2.06964 2.11897 1.78410 1.92073 1.95540 1.89129 1.75849 2.20821 1.90795 2.09388 2.11910 2.01862 2.14546 1.91558 1.91275 1.90710 1.92018 1.78342 1.80604 2.00258 1.98774 1.94169 1.92582 1.92223 1.91833 1.90876 1.91217 1.87583 1.94686 1.91312 1.91191 1.91290 1.91429 1.86287 2.13996 2.07067 2.07191 1.93929 1.93687 1.93862 1.88270 1.88152 1.88242 2.08462 2.10875 2.08789 2.09183 2.09589 2.09535 2.00813 2.28551 1.98954 1.97706 2.14770 2.15836 2.15107 2.11324 2.01886 2.09714 2.09887 2.08715 -2.87492 -0.14038 -0.57942 2.15512 1.42792 -2.12072 1.41885 -0.71564 -2.73431 -0.93530 -3.06979 1.19473 -2.99022 1.15848 -0.86019 -0.12543 3.05502 -2.82111 0.35934 -1.08953 1.00488 2.05648 -2.13229 0.00169 -3.13356 3.13853 0.00328 3.10843 -1.06579 0.99774 -1.17584 0.93313 2.99666 1.09017 -3.08404 -1.02051 3.13643 1.01457 -1.02396 1.01943 -1.10243 -3.14096 -1.03239 3.12893 1.09040 1.04759 -3.14083 -1.04686 -3.11361 -1.01884 1.07513 -1.07383 1.02094 3.11491 -3.07119 0.13734 0.03152 -3.04314 3.07725 -0.04771 -0.02703 3.13120 3.14015 -0.01374 -0.06757 3.06172 0.00415 -3.13204 3.12911 -0.00708 3.11941 -0.00870 -0.01893 3.13615 0.01355 -3.13318 -3.13074 0.00572 3.13775 -0.01020 -0.00062 3.13463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000008 0.006361 0.001817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.426673e-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 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 18 17 3 4 6 9 19 12 26 8 19 33 34 35 10 20 21 11 22 23 13 24 25 14 15 27 28 29 17 30 18 31 17 18 19 32 1.8458 1.6237 1.6252 1.8459 1.942 1.2754 1.4057 1.0273 1.4245 1.3855 1.0209 1.0317 1.0315 1.5267 1.1017 1.1027 1.5529 1.1067 1.1064 1.544 1.1081 1.1082 1.4201 1.4257 1.1055 1.1046 1.1055 1.406 1.0932 1.3981 1.0954 1.4177 1.4271 1.5156 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 2 2 12 8 8 19 7 7 34 2 2 2 10 10 20 9 9 9 11 11 22 10 10 10 13 13 24 6 6 14 11 11 11 27 27 28 12 12 17 12 12 18 17 17 18 1 1 14 15 15 16 5 5 7 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 6 9 6 9 9 12 26 26 19 33 33 34 35 35 10 20 21 20 21 21 11 22 23 22 23 23 13 24 25 24 25 25 14 15 15 27 28 29 28 29 29 17 30 30 18 31 31 18 19 19 14 16 16 16 32 32 7 16 16 121.4083 102.2216 110.0499 112.0275 108.3563 100.7731 126.5367 109.3442 119.9854 121.4172 115.6568 122.9256 109.7521 109.5953 109.273 110.0151 102.181 103.4795 114.7419 113.887 111.2532 110.3431 110.1356 109.91 109.365 109.5593 107.4766 111.5469 109.6149 109.5441 109.6003 109.6802 106.7346 122.6082 118.6393 118.7166 111.1125 110.9742 111.0747 107.8714 107.8034 107.8552 119.4401 120.8196 119.6299 119.8496 120.0879 120.0557 115.0623 130.9475 113.9901 113.2804 123.0562 123.6594 123.2465 121.0809 115.672 120.1606 120.2543 119.5843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 9 9 3 3 3 4 4 4 6 6 6 2 2 26 26 19 19 33 33 8 8 33 33 2 2 2 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 6 6 15 15 6 6 14 14 12 12 30 30 12 12 31 31 18 18 19 19 17 17 19 19 17 17 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 8 8 8 8 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 12 26 12 26 12 26 10 20 21 10 20 21 10 20 21 14 15 14 15 34 35 34 35 5 16 5 16 11 22 23 11 22 23 11 22 23 13 24 25 13 24 25 13 24 25 27 28 29 27 28 29 27 28 29 17 30 17 30 18 31 18 31 1 16 1 16 16 32 16 32 1 14 1 14 15 32 15 32 5 7 5 -164.8238 -7.9914 -33.307 123.5254 81.7045 -121.4631 81.337 -40.9611 -156.6246 -53.5404 -175.8385 68.498 -171.2753 66.4266 -49.2369 -7.0259 175.183 -161.6486 20.5602 -62.3513 57.6548 117.8864 -122.1075 0.0961 -179.5574 179.8408 0.1874 178.0758 -61.0866 57.1425 -67.3968 53.4408 171.6699 62.4403 -176.7221 -58.493 179.6991 58.1253 -58.6746 58.4023 -63.1716 -179.9714 -59.1585 179.2676 62.4678 60.0157 -179.9628 -59.9869 -178.4019 -58.3805 61.5954 -61.5317 58.4897 178.4656 -175.9869 7.8469 1.8026 -174.3636 176.3374 -2.7134 -1.541 179.4082 179.9123 -0.7894 -3.8753 175.4229 0.2304 -179.452 179.2816 -0.4008 178.7347 -0.4961 -1.0846 179.6845 0.7786 -179.5232 -179.3708 0.3275 179.831 -0.5159 0.0102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.6539999999998 AuxInfo=1/0/N:13,11,10,15,18,9,14,12,16,17,19,1,8,7,6,5,3,4,2/E:(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35ClSO1O1O1NNNCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s7;s2;s9;s10;s6;s11;s12;s12;;s1s14s16;s15s16;s5s7s16;s9;s9;s10;s10;s11;s11;s6;s13;s13;s13;s14;s15;s18;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.589942 0.000000 6.983377 1.441311 0.000000 4.948432 1.437984 2.510861 0.000000 4.040400 7.781834 8.880982 7.607362 0.000000 5.135688 1.746315 2.486740 2.594546 6.461651 0.000000 3.089560 7.509431 8.786652 7.335459 2.267677 6.468618 0.000000 4.139667 8.914292 10.200694 8.684769 2.760722 7.881125 1.419297 0.000000 5.675194 1.748735 2.631468 2.614293 8.129981 2.713188 7.393278 8.769954 0.000000 6.458913 2.692307 3.275840 3.103273 9.379767 4.102982 8.482064 9.808763 1.532267 0.000000 7.008214 4.086237 4.670994 4.522725 9.983318 5.243225 8.784423 10.034238 2.534749 1.536630 0.000000 3.990872 2.818237 3.834708 3.163081 5.077921 1.405685 5.104421 6.508314 3.460850 4.861042 5.832514 0.000000 8.061225 5.218128 5.652953 5.440713 11.307394 6.579199 10.039338 11.239426 3.889788 2.527938 1.525933 7.210551 0.000000 2.679781 3.186993 4.491132 2.974791 4.746733 2.457610 4.427327 5.808663 3.609085 4.764517 5.651702 1.411730 6.924967 0.000000 4.506686 4.095986 4.892823 4.552119 4.345451 2.431613 4.741749 6.077192 4.646091 6.123254 6.975982 1.419037 8.418861 2.447793 0.000000 2.700485 5.463097 6.625296 5.394051 2.401373 4.224909 2.448093 3.782522 5.728646 6.995857 7.639176 2.821260 8.989084 2.447273 2.432571 0.000000 1.727320 4.573811 5.872607 4.277542 3.537404 3.707624 3.104482 4.454768 4.825188 5.936291 6.634731 2.408858 7.893976 1.390540 2.779589 1.398077 0.000000 3.999052 5.245155 6.185880 5.480603 3.002879 3.702061 3.550455 4.808776 5.641084 7.064800 7.786053 2.431267 9.220482 2.813457 1.387737 1.408838 2.406735 0.000000 3.079707 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0.81393 0.78846 0.23873 0.91696 0.83855 0.76987 0.12216 0.06852 0.18091 0.49761 0.22203 0.49800 0.22132 0.50857 0.25686 0.50712 0.25311 0.51374 0.28640 0.51353 0.28579 0.47808 0.15908 0.51347 0.26597 0.51381 0.25962 0.51355 0.26720 0.50287 0.18558 0.51705 0.24718 0.51200 0.22369 0.49145 0.17627 0.49925 0.20134 0.50018 0.20018 -3.2746 4.3608 -2.5589 6.0239 -133.6740 -135.2112 -121.9982 -12.6533 -1.3008 2.5232 -3.3795 -4.9167 8.2963 -12.6533 -1.3008 2.5232 30.0946 -82.0069 -23.8986 30.2855 68.4975 24.2101 41.7389 -35.6906 -10.6245 -5.7699 -8613.8383 -1707.3262 -1035.4161 -287.1217 -9.3150 -416.0517 -348.1539 -2.7722 -270.4871 -1875.1809 -1629.5754 -455.4842 -197.4958 -65.5687 -104.3248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.6539999999998 AuxInfo=1/0/N:13,11,10,15,18,9,14,12,16,17,19,1,8,7,6,5,3,4,2/E:(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35ClSO1O1O1NNNCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s7;s2;s9;s10;s6;s11;s12;s12;;s1s14s16;s15s16;s5s7s16;s9;s9;s10;s10;s11;s11;s6;s13;s13;s13;s14;s15;s18;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.651308 0.000000 7.230967 1.623687 0.000000 5.001156 1.625181 2.833353 0.000000 4.714594 7.931581 9.093913 7.993695 0.000000 5.196788 1.845882 2.704180 2.880750 6.412088 0.000000 3.091524 7.819777 9.237519 7.512070 2.306932 6.708636 0.000000 4.347303 9.242714 10.650092 8.920176 2.771113 8.095438 1.424453 0.000000 5.739892 1.942040 2.927457 2.898387 8.305461 2.918720 8.008853 9.397524 0.000000 6.424081 2.851629 3.585095 3.265891 9.571573 4.287416 9.013293 10.387698 1.526669 0.000000 6.975320 4.268482 4.981190 4.712199 10.157149 5.435723 9.495467 10.800447 2.527937 1.552877 0.000000 4.077654 2.910806 4.051296 3.397098 5.063231 1.405701 5.314165 6.694881 3.683780 5.035943 6.033756 0.000000 7.979954 5.408286 5.981934 5.584284 11.516820 6.791556 10.679022 11.959981 3.904961 2.560557 1.543991 7.411739 0.000000 2.726818 3.286518 4.750675 3.189826 4.905592 2.478745 4.534167 5.957859 3.775811 4.882116 5.782646 1.420097 7.052185 0.000000 4.636928 4.198416 5.084878 4.766985 4.140341 2.435087 4.977492 6.236779 4.924420 6.354659 7.257311 1.425681 8.693655 2.448427 0.000000 2.876061 5.623912 6.914965 5.611333 2.423118 4.294135 2.507977 3.833008 6.021580 7.229335 7.919797 2.890419 9.246704 2.489282 2.485784 0.000000 1.845823 4.692111 6.144892 4.462045 3.775080 3.744835 3.131605 4.555995 5.024904 6.078549 6.802488 2.440589 8.044081 1.406048 2.796585 1.417707 0.000000 4.151975 5.354105 6.396595 5.671727 2.745878 3.713759 3.744486 4.918747 5.918418 7.289794 8.069351 2.443633 9.488123 2.804251 1.398081 1.427139 2.400155 0.000000 3.441482 7.133248 8.428312 7.044639 1.275418 5.795219 1.385493 2.450748 7.449961 8.618588 9.199665 4.395242 10.498117 3.941736 3.797016 1.515578 2.668927 2.468302 0.000000 6.527285 2.426580 2.909414 3.750860 8.563659 3.038768 8.520138 9.888381 1.101747 2.225423 2.896584 3.969342 4.316613 4.376483 5.009955 6.413089 5.603253 6.099705 7.834374 0.000000 4.814814 2.446601 3.751434 3.108948 7.447457 2.893330 7.036629 8.404430 1.102713 2.215872 2.844907 3.226672 4.279428 3.064002 4.435743 5.181256 4.163997 5.236855 6.547130 1.819507 0.000000 7.369251 3.031962 3.247653 3.558451 10.384196 4.648339 9.941372 11.335095 2.172236 1.106658 2.185355 5.616625 2.786716 5.643707 6.914442 8.037978 6.925234 7.972118 9.474972 2.540312 3.119291 0.000000 5.922912 2.991223 3.950386 2.810621 9.487189 4.516792 8.717761 10.084145 2.169145 1.106375 2.187658 5.095409 2.795683 4.689547 6.489385 7.093486 5.823932 7.322049 8.447400 3.119975 2.554366 1.784421 0.000000 7.636548 4.580891 5.066094 5.344145 10.399541 5.573391 9.939730 11.234922 2.755089 2.189667 1.108110 6.269587 2.181671 6.227764 7.376322 8.252667 7.264610 8.251256 9.537064 2.679476 3.166690 2.539352 3.101750 0.000000 6.263436 4.558522 5.544724 4.882021 9.516745 5.472076 8.728421 9.984032 2.758456 2.188826 1.108210 5.817302 2.182775 5.388914 6.990183 7.348104 6.235374 7.636826 8.529631 3.239415 2.622458 3.099697 2.536424 1.778546 0.000000 6.107327 2.391410 2.609910 3.555018 6.786930 1.027287 7.364786 8.712876 3.606652 4.949383 6.122481 2.115357 7.464761 3.383680 2.654274 4.880486 4.548337 4.042004 6.331432 3.484982 3.762436 5.128559 5.275139 6.139349 6.269346 0.000000 7.614649 5.523965 6.245926 5.372246 11.482382 6.979320 10.463199 11.728129 4.234131 2.823749 2.199012 7.492607 1.105494 6.959370 8.832422 9.177790 7.890266 9.551509 10.393097 4.871292 4.499403 3.148777 2.605531 3.108016 2.547070 7.725148 0.000000 8.545615 6.367925 6.958388 6.598373 12.035309 7.625807 11.154419 12.380428 4.718186 3.525361 2.196609 8.176966 1.104628 7.787911 9.400072 9.847986 8.683978 10.127611 11.027058 5.018924 4.969002 3.802504 3.810356 2.523061 2.525033 8.308945 1.786567 0.000000 8.782383 5.540474 5.821151 5.795349 12.225479 7.057297 11.495982 12.812996 4.230189 2.822952 2.198553 7.848494 1.105518 7.628456 9.140388 9.918240 8.728312 10.049779 11.236578 4.514954 4.836739 2.594761 3.159490 2.545671 3.108541 7.617386 1.786514 1.786403 0.000000 2.779214 2.874649 4.459780 2.411708 5.883582 2.752447 5.210594 6.624160 3.295589 4.139853 5.102295 2.191446 6.245080 1.093178 3.447340 3.463552 2.166066 3.895059 4.829816 4.116953 2.652058 4.922847 3.773757 5.697184 4.749180 3.736062 6.047806 7.031264 6.819084 0.000000 5.732072 4.505922 5.061630 5.313686 4.734997 2.664463 5.899922 7.080348 5.314497 6.793536 7.719487 2.190512 9.181269 3.445392 1.095410 3.469103 3.891903 2.165318 4.631589 5.197403 4.994563 7.225452 7.053635 7.711103 7.560395 2.458606 9.415269 9.893668 9.535138 4.362789 0.000000 5.013825 6.333164 7.256789 6.718460 2.279092 4.607212 3.932936 4.868106 6.898534 8.308602 9.050738 3.445833 10.497013 3.899022 2.176017 2.142535 3.379286 1.095207 2.549007 6.983617 6.233042 8.969470 8.387379 9.166013 8.609212 4.770264 10.597789 11.106534 11.054918 4.989327 2.512135 0.000000 2.271518 7.482635 8.978992 7.027772 3.240861 6.586959 1.020941 2.081043 7.601233 8.474087 8.929573 5.240445 10.025927 4.231247 5.181569 2.727914 2.853638 4.121599 2.121231 8.216693 6.614496 9.430181 8.090589 9.460646 8.138226 7.344670 9.735124 10.498124 10.868259 4.722280 6.194395 4.540338 0.000000 4.924007 9.629967 10.975029 9.272660 2.781641 8.419848 2.021576 1.031696 9.966596 10.993806 11.513497 7.016247 12.687302 6.372583 6.452938 4.159953 4.998648 5.108272 2.738970 10.452145 9.021714 11.896201 10.671263 11.954101 10.748160 8.960454 12.441461 13.164116 13.499913 7.078367 7.230798 4.933162 2.744556 0.000000 4.956518 9.609406 10.988153 9.439847 2.723148 8.370747 2.019573 1.031523 9.638245 10.685908 11.004862 6.984282 12.213178 6.360900 6.412219 4.134429 4.992007 5.067451 2.706656 10.038094 8.623793 11.647047 10.474480 11.354374 10.161094 8.955503 12.058445 12.572896 13.082714 7.094458 7.180843 4.882086 2.763489 1.682549 0.000000 0.5126746 0.1292618 0.1127038 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= 225 225 225 225 225 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 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= 11935 NPrTT= 59098 LenC2= 9660 LenP2D= 29373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.86D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1674.65012839483 -1673.96560234172 0.684526053108 -1674.41548237905 -0.449880037328 -1674.86121297783 -0.445730598782 -1675.28945891122 -0.428245933386 -1675.34090340944 -0.051444498219 -1675.35873492158 -0.017831512137 -1675.36029422399 -0.001559302413 -1675.36066447079 -0.000370246797 -1675.36078802686 -0.000123556078 -1675.36079563704 -0.000007610172 -1675.36079855781 -0.000002920772 -1675.36101465996 -0.000216102155 -1675.36101465269 0.000000007269 -1675.36101479067 -0.000000137980 -1675.36101510135 -0.000000310674 -1675.36101511617 -0.000000014821 -1675.36101511788 -0.000000001717 -1675.36101511804 -0.000000000159 -1675.36101511803 0.000000000015 -1675.36101511799 0.000000000035 -1675.36101512 21 1.671171903462e+03 -7.407256910110e+03 2.330114518292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28830856e+00 1.71565373e+00 -1.00674551e+00 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 16 8 8 8 7 7 7 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 0.003446972 0.013117080 0.046420130 0.069920697 0.092629783 -0.078366070 -0.127053327 -0.106264143 -0.096500583 0.043335170 -0.044505362 0.185380730 0.054242761 -0.039067744 -0.015913955 0.036245264 -0.004968812 -0.027334581 -0.005939347 0.003838963 0.002688599 0.010428614 -0.002615189 -0.002938975 -0.016821549 0.074737243 -0.005138851 -0.005645863 -0.003919383 0.007436508 0.003553338 0.001825152 -0.003403219 -0.006758711 0.001772017 -0.000737696 -0.003993379 0.004255945 0.002338257 -0.007665173 -0.002950960 0.004204688 -0.006510377 -0.004073616 -0.002486794 0.004698798 -0.000179770 -0.004374152 -0.003898704 -0.004952201 -0.026484628 0.008165161 -0.000461688 -0.003054858 -0.037083768 0.044180038 0.013772260 0.001314986 -0.012648710 0.001598940 0.001372376 -0.011224086 0.002695667 0.001819786 0.001080920 -0.000416380 0.000221537 0.000951237 -0.002891877 -0.000486669 -0.000674575 -0.000937686 0.000931581 -0.000411356 0.000713570 -0.008581193 0.002523481 0.007996636 0.002172200 -0.001866082 0.005244919 -0.001439018 0.005438823 -0.000173375 -0.004119389 -0.003733285 -0.002525153 0.001776534 0.000224997 -0.002603980 -0.002260943 -0.001414786 -0.004959510 0.000379300 0.000149760 0.000928411 -0.003203104 -0.003919479 -0.002636334 -0.001875692 -0.001321114 0.006308279 -0.000688867 0.004446903 -0.003848938 0.185380730 0.033133201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1675.44812507502 -1675.44814505431 -0.000019979291 -1675.44814235898 0.000002695334 -1675.44814537207 -0.000003013091 -1675.44814537274 -0.000000000674 -1675.44814542925 -0.000000056511 -1675.44814543327 -0.000000004015 -1675.44814543326 0.000000000014 -1675.44814543333 -0.000000000070 -1675.44814543 9 1.669205958711e+03 -7.288831735171e+03 2.272477008960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.727029 -88.325178 -18.788500 -18.786502 -18.737222 -14.064905 -14.049522 -14.019715 -10.010941 -9.994624 -9.991342 -9.977827 -9.944590 -9.935160 -9.932944 -9.932199 -9.930014 -9.923819 -9.902107 -9.206195 -7.915819 -7.031620 -7.018414 -7.018047 -5.935571 -5.934948 -5.932244 -1.000191 -0.959149 -0.904104 -0.889868 -0.878804 -0.825726 -0.777281 -0.769469 -0.741417 -0.715091 -0.702217 -0.690688 -0.648016 -0.602010 -0.585381 -0.572066 -0.553121 -0.551818 -0.506804 -0.503060 -0.493048 -0.469044 -0.461430 -0.460447 -0.452416 -0.435247 -0.423894 -0.415752 -0.411464 -0.403364 -0.401361 -0.388815 -0.382249 -0.374304 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0.777112 0.790822 0.793604 0.811465 0.813410 0.819947 0.860510 0.874305 0.881120 0.892588 0.907686 0.925914 0.931129 0.934792 0.956694 0.964518 0.972355 0.979763 0.988606 0.997055 1.015963 1.055335 1.062977 1.077665 1.088811 1.101934 1.120683 1.139789 1.144213 1.163012 1.176799 1.216586 1.233099 1.275601 1.313034 1.362144 1.378634 1.397571 1.437060 1.456296 1.541460 1.699290 5.048837 5.103317 5.125822 5.854543 5.893062 5.953283 7.300562 8.855221 22.233851 22.458041 22.492685 22.555842 22.559457 22.559808 22.611686 22.631537 22.651742 22.695239 22.763485 31.406027 31.474920 31.482469 41.406888 41.418629 41.556916 191.530172 217.764358 137.016762 121.098370 29.118634 29.118937 29.117923 22.045773 22.046269 22.050456 15.956997 15.955903 15.957138 15.954910 15.954075 15.953302 15.957555 15.954332 15.954162 15.959024 15.957598 21.397974 18.407755 20.479497 20.496243 20.497688 17.470443 17.474551 17.478299 2.561515 2.308200 2.848438 2.287360 1.963770 2.093784 2.157581 1.574568 1.969557 1.811221 1.715744 1.887212 2.057581 1.651537 1.693902 1.837952 1.594563 1.387418 1.508209 1.601792 1.709290 1.022198 1.616661 1.360699 2.010389 1.522586 1.777027 1.552363 1.341369 1.450378 1.654269 1.261521 1.666015 1.198122 1.413293 2.081330 1.106617 1.669725 1.508390 1.656803 1.248578 1.046229 2.403978 1.742874 2.082672 2.281986 2.191066 2.326036 1.549497 2.020998 1.606765 2.357942 1.822843 3.296628 1.854645 2.287375 2.101637 2.695402 2.686973 2.616821 2.176659 1.384751 1.587420 1.130850 1.116173 1.680754 1.800787 1.347734 1.441228 1.191831 1.280389 1.820848 1.117566 1.767647 1.470011 1.384624 1.281621 1.191751 0.895921 1.853220 1.356392 1.530224 1.317988 1.208965 1.542099 1.468324 1.949585 1.614464 1.408093 1.350048 1.550761 1.285275 1.359635 1.460385 1.558806 1.604292 2.044222 1.550387 1.820417 1.647606 1.536652 1.817856 1.887037 1.637209 1.771405 2.003658 1.808983 1.984412 2.249168 2.109683 1.938486 2.284492 1.767649 2.311575 2.098154 1.955804 2.487570 2.352893 2.554928 2.326433 2.338407 2.084171 2.194257 1.880011 2.434856 2.692976 2.521839 2.131460 2.051159 2.741517 2.518850 2.451613 2.056312 2.674122 2.626116 2.805093 2.896405 2.613073 2.640082 2.514539 2.599862 2.578334 2.679515 2.667704 2.521937 2.628949 2.892196 2.573867 3.029306 2.746708 3.068046 2.947937 2.792605 2.938681 2.786110 2.909940 3.063832 3.018121 3.026557 3.010345 2.996265 2.979591 2.521055 2.975537 2.578970 3.013281 2.760484 2.937326 2.741448 2.658999 3.215117 2.807785 3.332510 2.682427 2.997770 3.365909 3.399953 4.054349 3.410042 3.917680 3.318867 3.463576 4.482336 5.113865 13.873307 13.876870 13.799470 16.517480 16.575358 16.512486 29.707301 34.893819 57.412592 57.413553 57.409263 57.406808 57.401782 57.403265 57.390786 57.370852 57.393744 57.399308 57.383539 80.088553 80.070385 80.057559 105.855987 105.854559 105.844583 495.317249 562.006716 1.669205958711D+03 PT5442.700S 2017-12-14T19:05:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl S O O O N N N 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 0.008313 1.220859 -0.566942 -0.541504 -0.220741 -0.815092 -0.378765 -0.493760 -0.631803 -0.328841 -0.333362 0.631193 -0.695982 -0.361218 -0.461474 0.412855 -0.383317 -0.356006 0.087464 0.280361 0.280689 0.234569 0.239771 0.199868 0.200690 0.362844 0.220563 0.226578 0.219251 0.311543 0.235767 0.264311 0.332277 0.299411 0.299632 0.00000 -14.06490 -14.04952 -14.01971 -10.01094 -9.99462 -9.99134 -9.97783 -9.94459 -9.93516 -9.93294 -9.93220 -9.93001 -9.92382 -9.90211 -9.20619 -7.91582 -7.03162 -7.01841 -7.01805 -5.93557 -5.93495 -5.93224 -1.00019 -0.95915 -0.90410 -0.88987 -0.87880 -0.82573 -0.77728 -0.76947 -0.74142 -0.71509 -0.70222 -0.69069 -0.64802 -0.60201 -0.58538 -0.57207 -0.55312 -0.55182 -0.50680 -0.50306 -0.49305 -0.46904 -0.46143 -0.46045 -0.45242 -0.43525 -0.42389 -0.41575 -0.41146 -0.40336 -0.40136 -0.38882 -0.38225 -0.37430 -0.35773 -0.35218 -0.34687 -0.33748 -0.33386 -0.32718 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72703 -88.32518 -18.78850 -18.78650 -18.73722 -14.06490 -14.04952 -14.01971 -10.01094 -9.99462 -9.99134 -9.97783 -9.94459 -9.93516 -9.93294 -9.93220 -9.93001 -9.92382 -9.90211 -9.20619 -7.91582 -7.03162 -7.01841 -7.01805 -5.93557 -5.93495 -5.93224 -1.00019 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10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22400 0.97497 1.00955 1.08895 0.93858 1.80272 1.79851 1.78618 0.22710 0.22795 0.22875 0.92431 0.86582 0.71062 0.95399 0.89744 0.66246 0.74107 1.22732 0.97832 1.00506 1.14997 0.57230 1.79523 1.79876 1.79570 0.20995 0.20899 0.20850 0.67043 0.72085 0.69117 0.44338 0.45428 0.29841 1.13288 0.85888 0.98082 1.01857 1.06921 1.08213 1.10701 0.42589 0.41988 0.44391 1.13287 0.85888 0.98051 1.02218 1.18401 1.24143 0.83256 0.47408 0.50424 0.28548 1.13252 0.85921 0.97110 0.85772 1.16615 1.10978 1.10153 0.35193 0.41551 0.32770 1.15934 0.83093 0.81444 0.87881 0.93198 1.12028 0.98743 0.22340 0.42972 0.36504 1.15918 0.83114 0.82657 0.71542 0.92568 1.12156 1.03778 0.16973 0.38663 0.21914 1.15946 0.83099 0.85447 0.77597 0.81466 1.01850 1.18780 0.11951 0.27791 0.45770 1.17445 0.81397 0.73495 0.76369 0.92305 0.72974 0.95304 0.18396 0.10454 0.20210 1.17427 0.81426 0.72468 0.62041 0.87737 0.88917 0.90366 0.08126 0.09582 0.11708 1.17431 0.81430 0.72522 0.61490 0.89110 0.85032 0.90626 0.11581 0.10284 0.14677 1.17444 0.81408 0.77208 0.29407 0.83061 0.80853 0.91941 -0.13676 0.12140 -0.19459 1.17425 0.81438 0.72504 0.68904 0.88453 0.92299 0.89610 0.16700 0.22523 0.18362 1.17427 0.81406 0.74598 0.51880 0.91284 0.83225 0.90507 0.13662 0.17855 0.13931 1.17432 0.81411 0.74599 0.55796 0.89531 0.84111 0.89996 0.12353 0.23913 0.15262 1.17430 0.81393 0.74731 0.46699 0.88164 0.84785 0.88815 -0.10495 0.13749 -0.20037 1.17452 0.81375 0.73987 0.77289 0.94485 0.81406 0.75666 0.08702 0.19522 -0.02271 1.17441 0.81398 0.75758 0.57010 0.93666 0.77318 0.89182 0.09655 0.15838 0.14432 1.17453 0.81399 0.78777 0.22962 0.88523 0.77752 0.82674 0.12029 0.15043 0.07573 0.50464 0.21195 0.50576 0.21281 0.50930 0.26247 0.50768 0.25450 0.51327 0.28245 0.51308 0.28248 0.48116 0.16394 0.51004 0.27111 0.51030 0.26449 0.51008 0.27265 0.50483 0.20178 0.51291 0.24952 0.50458 0.20343 0.48432 0.18886 0.49709 0.19917 0.49694 0.19937 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 S O O O N N N 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 -0.065753 1.030304 -0.539184 -0.516238 -0.293137 -0.741383 -0.392840 -0.496973 -0.583491 -0.297992 -0.341831 0.596727 -0.682181 -0.357746 -0.444038 0.347653 -0.276132 -0.316983 0.158171 0.283415 0.281431 0.228230 0.237824 0.204273 0.204446 0.354900 0.218847 0.225212 0.217274 0.293389 0.237570 0.291982 0.326829 0.303734 0.303689 0.00000 -1.27808244e+00 1.32433117e+00 -6.93563996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2486 3.3661 -1.7629 4.9992 -128.8084 -133.2837 -129.1985 -19.4755 4.1195 4.0413 1.6218 -2.8535 1.2317 -19.4755 4.1195 4.0413 24.1765 -89.6521 -9.5432 51.8497 42.2252 40.4699 12.4087 -51.3791 -10.2321 -6.8626 -9024.4708 -1683.2933 -1146.7226 -586.4830 124.1020 -404.0640 -374.7747 73.1805 -301.8787 -1925.4831 -1941.8866 -485.1793 -224.9683 -56.7766 -181.4376 0 -1675.4481454 8.972E-9 1.488E-5 1.2057644,-2.1214734,0.915709,-14.4795698,3.0627526,3.0045733 C01 [X(C11H16Cl1N3O3S1)] -1.2780824 1.3243312 -0.693564 @ 0.000000430 -0.000001856 -0.000011375 -0.000052219 0.000003928 0.000018111 -0.000005912 -0.000000877 0.000006387 0.000005514 0.000000656 0.000026698 -0.000024537 0.000007316 0.000030817 0.000054782 0.000031365 -0.000054750 0.000005958 0.000026269 0.000036727 -0.000005822 -0.000007233 -0.000016171 0.000004706 -0.000016975 -0.000000836 -0.000010439 -0.000002811 0.000000281 -0.000003899 0.000004274 0.000001409 -0.000009379 -0.000019239 0.000002492 0.000004920 0.000000395 -0.000006342 0.000009604 0.000001595 -0.000010277 0.000000915 -0.000002034 0.000003997 0.000004515 -0.000003298 -0.000002898 -0.000008294 0.000014176 0.000029306 0.000003623 0.000003717 0.000008506 0.000024340 -0.000025875 -0.000061360 0.000009383 0.000000725 -0.000001249 -0.000001333 -0.000002651 0.000005894 0.000001746 0.000000048 -0.000000963 0.000000618 0.000002778 -0.000000114 0.000000501 -0.000000759 -0.000002981 0.000001485 0.000000162 -0.000002524 -0.000008733 -0.000013030 0.000007328 0.000000618 0.000002441 0.000001352 -0.000001575 0.000004096 -0.000002272 -0.000002464 -0.000000612 -0.000001501 0.000000505 0.000001822 0.000001842 -0.000000051 -0.000004091 -0.000000814 -0.000002623 -0.000003146 -0.000003053 -0.000005827 -0.000005212 -0.000005101 0.000005691 0.000000120 0.000002404 0.000003255 0.000003815 0.000001031 289.6539999999998 AuxInfo=1/0/N:13,11,10,15,18,9,14,12,16,17,19,1,8,7,6,5,3,4,2/E:(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35ClSO1O1O1NNNCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s7;s2;s9;s10;s6;s11;s12;s12;;s1s14s16;s15s16;s5s7s16;s9;s9;s10;s10;s11;s11;s6;s13;s13;s13;s14;s15;s18;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000233161 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H16ClN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.6539999999998 0 1 AuxInfo=1/0/N:13,11,10,15,18,9,14,12,16,17,19,1,8,7,6,5,3,4,2/E:(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35ClSO1O1O1NNNCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s7;s2;s9;s10;s6;s11;s12;s12;;s1s14s16;s15s16;s5s7s16;s9;s9;s10;s10;s11;s11;s6;s13;s13;s13;s14;s15;s18;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30053.inp" -scrdir="/scratch/" chk=000233161-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 000233161 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 32 16 16 16 14 14 14 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 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 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 (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| 0.000241 0.000063 0.074556 0.028936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.896062e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1671.7006772869 238 544 238 80 80 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 0 289.6539999999998 AuxInfo=1/0/N:13,11,10,15,18,9,14,12,16,17,19,1,8,7,6,5,3,4,2/E:(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35ClSO1O1O1NNNCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s7;s2;s9;s10;s6;s11;s12;s12;;s1s14s16;s15s16;s5s7s16;s9;s9;s10;s10;s11;s11;s6;s13;s13;s13;s14;s15;s18;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.651308 0.000000 7.230966 1.623687 0.000000 5.001156 1.625180 2.833352 0.000000 4.714594 7.931581 9.093913 7.993695 0.000000 5.196788 1.845882 2.704180 2.880749 6.412088 0.000000 3.091524 7.819777 9.237518 7.512070 2.306933 6.708636 0.000000 4.347303 9.242713 10.650091 8.920177 2.771113 8.095438 1.424453 0.000000 5.739892 1.942040 2.927457 2.898387 8.305461 2.918720 8.008854 9.397525 0.000000 6.424080 2.851629 3.585095 3.265891 9.571573 4.287415 9.013292 10.387697 1.526669 0.000000 6.975320 4.268482 4.981190 4.712199 10.157150 5.435723 9.495466 10.800447 2.527937 1.552876 0.000000 4.077654 2.910805 4.051296 3.397098 5.063231 1.405701 5.314165 6.694881 3.683780 5.035943 6.033756 0.000000 7.979955 5.408286 5.981934 5.584284 11.516821 6.791556 10.679023 11.959982 3.904962 2.560557 1.543991 7.411739 0.000000 2.726817 3.286517 4.750674 3.189826 4.905593 2.478744 4.534167 5.957859 3.775812 4.882116 5.782646 1.420097 7.052185 0.000000 4.636927 4.198415 5.084878 4.766985 4.140341 2.435087 4.977492 6.236778 4.924420 6.354659 7.257311 1.425681 8.693655 2.448426 0.000000 2.876060 5.623912 6.914964 5.611333 2.423119 4.294135 2.507976 3.833008 6.021580 7.229334 7.919796 2.890418 9.246704 2.489282 2.485783 0.000000 1.845823 4.692110 6.144891 4.462045 3.775080 3.744834 3.131606 4.555995 5.024904 6.078548 6.802488 2.440589 8.044081 1.406047 2.796584 1.417707 0.000000 4.151974 5.354104 6.396595 5.671727 2.745878 3.713758 3.744486 4.918747 5.918418 7.289793 8.069351 2.443633 9.488123 2.804251 1.398080 1.427139 2.400154 0.000000 3.441481 7.133248 8.428311 7.044639 1.275419 5.795218 1.385493 2.450748 7.449961 8.618587 9.199664 4.395242 10.498117 3.941735 3.797015 1.515578 2.668927 2.468302 0.000000 6.527285 2.426580 2.909414 3.750860 8.563659 3.038768 8.520137 9.888380 1.101746 2.225423 2.896585 3.969341 4.316614 4.376483 5.009955 6.413089 5.603252 6.099704 7.834373 0.000000 4.814814 2.446600 3.751433 3.108948 7.447458 2.893329 7.036629 8.404430 1.102713 2.215872 2.844907 3.226671 4.279429 3.064002 4.435743 5.181256 4.163997 5.236855 6.547129 1.819507 0.000000 7.369251 3.031962 3.247653 3.558451 10.384197 4.648339 9.941372 11.335095 2.172236 1.106658 2.185355 5.616624 2.786716 5.643707 6.914441 8.037977 6.925234 7.972118 9.474971 2.540312 3.119291 0.000000 5.922912 2.991222 3.950386 2.810621 9.487190 4.516792 8.717761 10.084146 2.169146 1.106375 2.187658 5.095409 2.795683 4.689547 6.489385 7.093486 5.823932 7.322050 8.447400 3.119975 2.554366 1.784420 0.000000 7.636548 4.580891 5.066094 5.344145 10.399542 5.573391 9.939730 11.234922 2.755089 2.189666 1.108109 6.269587 2.181671 6.227764 7.376322 8.252667 7.264610 8.251256 9.537064 2.679476 3.166690 2.539352 3.101749 0.000000 6.263436 4.558523 5.544724 4.882022 9.516746 5.472076 8.728421 9.984032 2.758457 2.188826 1.108211 5.817302 2.182776 5.388914 6.990183 7.348104 6.235374 7.636826 8.529631 3.239417 2.622458 3.099697 2.536425 1.778546 0.000000 6.107327 2.391410 2.609910 3.555018 6.786930 1.027288 7.364787 8.712876 3.606652 4.949383 6.122481 2.115357 7.464762 3.383680 2.654275 4.880487 4.548337 4.042005 6.331432 3.484982 3.762436 5.128558 5.275139 6.139349 6.269347 0.000000 7.614649 5.523965 6.245926 5.372246 11.482383 6.979320 10.463199 11.728129 4.234131 2.823749 2.199012 7.492607 1.105493 6.959370 8.832422 9.177790 7.890266 9.551509 10.393097 4.871293 4.499403 3.148777 2.605531 3.108015 2.547069 7.725149 0.000000 8.545615 6.367925 6.958388 6.598373 12.035310 7.625807 11.154419 12.380428 4.718186 3.525361 2.196610 8.176966 1.104628 7.787911 9.400072 9.847986 8.683977 10.127611 11.027057 5.018925 4.969002 3.802505 3.810356 2.523061 2.525032 8.308945 1.786567 0.000000 8.782383 5.540474 5.821152 5.795349 12.225480 7.057297 11.495982 12.812996 4.230189 2.822953 2.198553 7.848495 1.105518 7.628456 9.140388 9.918240 8.728312 10.049779 11.236578 4.514956 4.836740 2.594762 3.159490 2.545671 3.108542 7.617386 1.786513 1.786403 0.000000 2.779214 2.874648 4.459780 2.411708 5.883582 2.752447 5.210594 6.624160 3.295590 4.139852 5.102294 2.191446 6.245080 1.093178 3.447339 3.463552 2.166065 3.895058 4.829815 4.116953 2.652058 4.922846 3.773757 5.697183 4.749180 3.736062 6.047806 7.031264 6.819084 0.000000 5.732071 4.505922 5.061630 5.313686 4.734997 2.664464 5.899921 7.080348 5.314497 6.793536 7.719487 2.190511 9.181269 3.445392 1.095410 3.469102 3.891902 2.165317 4.631588 5.197403 4.994563 7.225451 7.053635 7.711103 7.560395 2.458607 9.415269 9.893669 9.535138 4.362789 0.000000 5.013824 6.333163 7.256788 6.718459 2.279092 4.607212 3.932935 4.868106 6.898534 8.308602 9.050738 3.445833 10.497013 3.899022 2.176017 2.142535 3.379285 1.095207 2.549006 6.983616 6.233042 8.969470 8.387379 9.166013 8.609212 4.770264 10.597789 11.106534 11.054918 4.989326 2.512134 0.000000 2.271518 7.482634 8.978992 7.027772 3.240862 6.586959 1.020941 2.081043 7.601234 8.474087 8.929573 5.240445 10.025927 4.231247 5.181569 2.727914 2.853638 4.121599 2.121231 8.216693 6.614496 9.430180 8.090589 9.460646 8.138226 7.344671 9.735124 10.498124 10.868259 4.722280 6.194395 4.540338 0.000000 4.924007 9.629966 10.975028 9.272660 2.781641 8.419848 2.021576 1.031697 9.966597 10.993805 11.513497 7.016247 12.687302 6.372582 6.452938 4.159953 4.998649 5.108271 2.738970 10.452145 9.021714 11.896201 10.671263 11.954101 10.748160 8.960455 12.441461 13.164116 13.499913 7.078367 7.230798 4.933162 2.744556 0.000000 4.956518 9.609406 10.988152 9.439847 2.723148 8.370747 2.019574 1.031523 9.638246 10.685907 11.004862 6.984282 12.213178 6.360900 6.412219 4.134429 4.992008 5.067452 2.706656 10.038093 8.623794 11.647047 10.474481 11.354375 10.161094 8.955504 12.058445 12.572897 13.082715 7.094458 7.180842 4.882086 2.763489 1.682549 0.000000 C11H16ClN3O3S 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 0 289.6539999999998 AuxInfo=1/0/N:13,11,10,15,18,9,14,12,16,17,19,1,8,7,6,5,3,4,2/E:(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35ClSO1O1O1NNNCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s7;s2;s9;s10;s6;s11;s12;s12;;s1s14s16;s15s16;s5s7s16;s9;s9;s10;s10;s11;s11;s6;s13;s13;s13;s14;s15;s18;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5126746 0.1292618 0.1127038 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59098 LenC2= 9660 LenP2D= 29373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.86D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1674.67679953324 -1673.72141188148 0.955387651761 -1674.65924525203 -0.937833370554 -1672.32849818991 2.330747062129 -1675.39810074143 -3.069602551523 -1675.36636758719 0.031733154243 -1675.41979833553 -0.053430748342 -1675.44633522395 -0.026536888426 -1675.44792005427 -0.001584830321 -1675.44804402672 -0.000123972446 -1675.44819844704 -0.000154420318 -1675.44820192914 -0.000003482099 -1675.44819365489 0.000008274243 -1675.44819361616 0.000000038735 -1675.44819371455 -0.000000098387 -1675.44819396510 -0.000000250554 -1675.44819401615 -0.000000051045 -1675.44819401799 -0.000000001843 -1675.44819401848 -0.000000000491 -1675.44819401850 -0.000000000024 -1675.44819401849 0.000000000011 -1675.44819402 21 1.669205623715e+03 -7.288831167214e+03 2.272476672193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295831. 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= 28441 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= 1.26D-14 1.00D-09 XBig12= 5.61D+02 1.58D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.06D+02 2.79D+00. 105 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 9.56D-01 1.56D-01. 105 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.14D-04 3.01D-03. 78 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.86D-07 4.84D-05. 12 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.81D-11 4.72D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 3.54D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 512 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.931 14.253 192.663 -10.374 19.931 126.461 471.863 52.349 406.592 -31.131 89.244 263.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2399S 2017-12-14T19:15:22.000+01:00 -100.72703 -88.32518 -18.78851 -18.78650 -18.73723 -14.06492 -14.04952 -14.01971 -10.01095 -9.99463 -9.99134 -9.97783 -9.94459 -9.93517 -9.93295 -9.93221 -9.93002 -9.92383 -9.90211 -9.20619 -7.91582 -7.03162 -7.01841 -7.01805 -5.93557 -5.93495 -5.93225 -1.00019 -0.95915 -0.90411 -0.88987 -0.87881 -0.82573 -0.77729 -0.76947 -0.74142 -0.71509 -0.70222 -0.69069 -0.64802 -0.60201 -0.58538 -0.57207 -0.55312 -0.55182 -0.50681 -0.50306 -0.49305 -0.46904 -0.46143 -0.46045 -0.45242 -0.43525 -0.42390 -0.41575 -0.41147 -0.40336 -0.40136 -0.38882 -0.38225 -0.37431 -0.35773 -0.35218 -0.34688 -0.33748 -0.33386 -0.32719 -0.32106 -0.31072 -0.29452 -0.28975 -0.27972 -0.26435 -0.26141 -0.25867 -0.24485 -0.22691 -0.21686 -0.21448 -0.21405 -0.11096 -0.08193 -0.06676 -0.06323 -0.04438 -0.02921 -0.00828 0.00788 0.04931 0.05437 0.06358 0.06621 0.09068 0.09322 0.10438 0.10604 0.10663 0.11373 0.12290 0.13529 0.14292 0.14513 0.14654 0.14882 0.15599 0.16023 0.16849 0.17203 0.18515 0.20317 0.20419 0.21178 0.22607 0.22944 0.24579 0.24892 0.25325 0.26059 0.26497 0.27024 0.27920 0.28390 0.29541 0.29696 0.30639 0.32217 0.32310 0.32657 0.34061 0.35072 0.35240 0.36656 0.37489 0.38218 0.38478 0.39253 0.39640 0.40069 0.40856 0.41312 0.41890 0.42649 0.44789 0.45827 0.46528 0.47826 0.48089 0.49144 0.49854 0.50961 0.52152 0.52586 0.54465 0.55177 0.56449 0.58388 0.59389 0.60076 0.60714 0.62585 0.63554 0.64947 0.67711 0.68129 0.69317 0.70358 0.71996 0.73064 0.74548 0.77710 0.79082 0.79360 0.81147 0.81342 0.81993 0.86051 0.87429 0.88112 0.89257 0.90767 0.92591 0.93113 0.93479 0.95669 0.96451 0.97234 0.97975 0.98860 0.99707 1.01597 1.05531 1.06297 1.07769 1.08882 1.10192 1.12069 1.13980 1.14425 1.16301 1.17679 1.21658 1.23308 1.27557 1.31302 1.36213 1.37864 1.39756 1.43705 1.45626 1.54144 1.69930 5.04882 5.10332 5.12582 5.85452 5.89305 5.95327 7.30055 8.85522 22.23384 22.45803 22.49268 22.55584 22.55945 22.55980 22.61168 22.63153 22.65174 22.69523 22.76348 31.40603 31.47491 31.48247 41.40688 41.41862 41.55691 191.53017 217.76436 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 S O O O N N N 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 -0.065752 1.030261 -0.539160 -0.516241 -0.293138 -0.741393 -0.392829 -0.496960 -0.583259 -0.298218 -0.341938 0.596822 -0.682034 -0.357894 -0.444076 0.347553 -0.276116 -0.316870 0.158174 0.283362 0.281403 0.228278 0.237869 0.204297 0.204475 0.354899 0.218812 0.225187 0.217252 0.293460 0.237581 0.291956 0.326820 0.303728 0.303690 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 Cl S O O O N N N C C C C C C C C C C C -0.065752 1.030261 -0.539160 -0.516241 -0.293138 -0.386494 -0.066009 0.110458 -0.018493 0.167929 0.066833 0.596822 -0.020783 -0.064434 -0.206495 0.347553 -0.276116 -0.024914 0.158174 0.00000 -1.14247800e+00 6.80753759e-01 -1.44926586e+00 2.88930500e+02 1.42528146e+01 1.92662724e+02 -1.03741050e+01 1.99312055e+01 1.26460624e+02 -6.0572 -1.1425 -0.0014 0.0011 0.0018 3.3346 11.6637 16.8674 23.4084 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 10.6844 16.8311 23.3252 37.6579 61.1937 66.5506 81.2904 83.2524 96.6333 114.0469 146.8643 158.9468 174.4773 184.7701 201.1665 214.4596 222.3459 230.0121 244.6503 261.5749 310.5699 311.4171 340.9503 360.8088 396.0607 401.4063 423.0423 447.5059 457.5961 502.9395 567.1374 584.7688 597.7574 626.9860 658.8963 680.3723 715.6808 746.7324 755.2455 784.7735 798.3929 817.9460 839.2986 846.3718 872.1960 892.4916 894.8674 899.5716 952.7477 995.8440 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