Gaussian 09 GINC-KIMIK2033 CBGUSER 000233912 EM64L-G09RevD.01 19-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 275.6256999999998 0 1 AuxInfo=1/0/N:12,13,8,9,18,19,16,17,14,20,15,6,7,10,11,1,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(19,20)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:35ClO1O1NNCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s4s6;s3s4s7;s8;s9s12;s4s5;s5;s15;s15;s16;s17;s1s18s19;s6;s7;s8;s8;s9;s9;s12;s13;s14;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19211.inp" -scrdir="/scratch/" chk=000233912.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 000233912 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 10 11 10 11 14 14 15 31 7 8 10 21 9 11 22 12 23 24 13 25 26 13 27 28 29 30 16 17 18 32 19 33 20 34 20 35 1.7263 1.2057 1.2054 1.4296 1.431 1.4974 1.4684 1.4244 1.027 1.5545 1.5374 1.5351 1.1171 1.5377 1.5344 1.1171 1.4995 1.1117 1.1121 1.4994 1.1122 1.112 1.3366 1.0868 1.0874 1.1206 1.1214 1.4102 1.415 1.3938 1.0931 1.3927 1.0881 1.3968 1.091 1.3976 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 14 14 15 7 7 7 8 8 10 6 6 6 9 9 11 6 6 6 12 12 23 7 7 7 13 13 25 2 2 4 3 3 4 8 8 13 9 9 12 4 4 4 5 5 29 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 14 14 15 31 31 8 10 21 10 21 21 9 11 22 11 22 22 12 23 24 23 24 24 13 25 26 25 26 26 4 6 6 4 7 7 13 27 27 12 28 28 5 29 30 29 30 30 16 17 17 18 32 32 19 33 33 20 34 34 20 35 35 18 19 19 112.5661 123.6658 123.4603 120.6475 112.9855 114.5624 115.0459 105.604 109.7107 109.4487 108.7769 108.022 115.1292 105.5717 109.7276 109.3723 108.7461 108.0601 112.3425 109.4022 109.2525 111.0719 108.8663 105.6728 112.5048 109.2397 109.4111 108.8041 111.011 105.6239 123.2683 128.6669 108.0587 123.1071 128.7805 108.0885 120.4713 116.4574 123.0705 120.516 116.4061 123.0771 113.2668 107.9128 107.7726 107.8838 110.7316 109.1817 122.2893 117.6348 119.9424 119.9033 120.8593 119.2359 119.9623 120.4019 119.6312 119.2761 120.2395 120.4841 119.1381 120.4446 120.4173 119.1566 119.0706 121.7725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 11 11 14 14 10 10 14 14 10 10 10 11 11 11 15 15 15 31 31 31 14 14 31 31 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 8 8 21 21 6 6 6 11 11 11 22 22 22 6 6 9 9 22 22 6 6 23 23 24 24 7 7 25 25 26 26 8 8 27 27 5 5 17 17 5 5 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 35 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 6 2 6 3 7 3 7 5 29 30 5 29 30 4 29 30 4 29 30 16 17 16 17 9 11 22 9 11 22 9 11 22 12 23 24 12 23 24 12 23 24 2 4 2 4 2 4 13 25 26 13 25 26 13 25 26 3 4 3 4 3 4 13 27 13 27 13 27 12 28 12 28 12 28 9 28 9 28 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 1 19 1 19 1 18 1 18 -177.259 3.5714 -3.4442 177.3862 178.6008 -3.0367 4.7713 -176.8662 -65.257 54.1024 171.8915 107.8937 -132.7469 -14.9579 -71.4563 169.1677 49.7427 69.4555 -49.9206 -169.3455 -19.1188 165.0881 -159.4605 24.7464 0.8787 121.6129 -122.1668 -119.9243 0.8099 117.0302 123.8907 -115.3751 0.8452 -37.5628 -161.403 83.3586 81.1145 -42.7257 -157.9641 -161.0719 75.0879 -40.1504 178.3084 -2.5809 53.9227 -126.9666 -64.3622 114.7485 36.2979 -84.6423 160.18 -82.3372 156.7226 41.5449 159.8647 38.9245 -76.2532 179.4664 1.226 -56.1116 125.648 62.1156 -116.1248 39.2596 -141.0784 162.1652 -18.1728 -81.8836 97.7784 -39.0621 141.2592 82.1275 -97.5513 -162.052 18.2692 0.1537 179.8104 -179.4852 0.1715 -174.8875 5.5656 0.8112 -178.7357 175.0428 -4.1851 -0.8533 179.9189 -0.4171 179.7343 179.1372 -0.7114 0.4978 -179.5613 179.7316 -0.3275 -179.7431 0.0636 0.1051 179.9118 179.702 -0.1048 -0.2389 179.9543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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= 60495 LenC2= 10751 LenP2D= 35007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.23D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00393 0.00669 0.00741 0.00886 0.00906 0.01090 0.01239 0.01388 0.01526 0.01829 0.01841 0.01949 0.01977 0.02041 0.02110 0.02125 0.02139 0.02151 0.02158 0.02514 0.03046 0.03084 0.03841 0.04072 0.04453 0.04600 0.05269 0.05718 0.05953 0.05962 0.06279 0.06459 0.07236 0.09063 0.09090 0.09338 0.10120 0.10253 0.11168 0.13396 0.15509 0.15582 0.15999 0.16000 0.16000 0.16035 0.16078 0.16855 0.19954 0.20590 0.21014 0.22028 0.22355 0.23029 0.23713 0.24098 0.24998 0.25010 0.25213 0.25390 0.26250 0.26458 0.27543 0.28063 0.28701 0.29114 0.29637 0.30610 0.31593 0.31829 0.31857 0.31928 0.32305 0.32373 0.32378 0.32414 0.32576 0.33131 0.34546 0.34719 0.34780 0.35070 0.35143 0.35321 0.36971 0.38017 0.40023 0.40806 0.41557 0.42750 0.43701 0.44833 0.46092 0.46390 0.48358 0.55354 0.84089 1.02177 RFO step: Lambda=-4.48598383D-08. 1 2 0.00120227 0.00000062 0.00000050 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.45688 2.37488 2.37300 2.66551 2.66970 2.82782 2.72296 2.66156 1.92863 2.94737 2.95196 2.90583 2.09002 2.94915 2.90797 2.09044 2.86986 2.08671 2.09632 2.86951 2.09630 2.08645 2.56888 2.07160 2.07140 2.08376 2.08398 2.69154 2.69298 2.66776 2.06880 2.66167 2.07278 2.65777 2.06744 2.66231 2.06739 1.97341 2.12615 2.18285 2.18164 2.02056 2.04669 2.00321 1.83044 1.94031 1.92666 1.89093 1.86749 2.00478 1.83419 1.93908 1.92466 1.89117 1.86487 1.94438 1.89689 1.88824 1.94869 1.91789 1.86506 1.94150 1.88952 1.89707 1.91905 1.94833 1.86587 2.15934 2.22841 1.89542 2.17058 2.22177 1.89084 2.09247 2.07573 2.11499 2.09072 2.07689 2.11556 1.99596 1.86186 1.84913 1.89476 1.94957 1.90934 2.13892 2.07134 2.07274 2.09903 2.11540 2.06861 2.11165 2.08980 2.08171 2.08951 2.09255 2.10109 2.07827 2.10076 2.10415 2.08518 2.08294 2.11505 -3.11409 0.02149 -0.01265 3.12292 3.11123 -0.03069 0.01133 -3.13058 -1.14248 0.95240 2.98568 1.95397 -2.23434 -0.20106 -1.40166 2.80512 0.69831 1.45279 -0.62363 -2.73043 -0.06190 3.09998 -2.91246 0.24941 -0.01480 2.10348 -2.16901 -2.13202 -0.01373 1.99695 2.13889 -2.02601 -0.01532 -0.68287 -2.83712 1.42703 1.38086 -0.77338 -2.79242 -2.86271 1.26623 -0.75281 3.13196 -0.00330 0.96519 -2.17007 -1.08890 2.05902 0.70401 -1.40640 2.85602 -1.36416 2.80862 0.78785 2.88356 0.77315 -1.24762 -3.11545 0.02649 -0.94557 2.19636 1.10622 -2.03504 0.73206 -2.41153 2.85652 -0.28706 -1.36040 1.77920 -0.73313 2.40365 1.35986 -1.78655 -2.85553 0.28124 -0.00372 -3.14039 3.13991 0.00324 -3.10424 0.05617 0.01705 -3.10572 3.11302 -0.02015 -0.00907 3.14095 -0.01215 3.13922 3.11112 -0.02069 -0.00381 -3.14033 3.12939 -0.00712 -3.13733 -0.00108 -0.00556 3.13069 -3.13791 0.00903 -0.00140 -3.13765 -0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 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 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00001 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 -0.00023 -0.00002 -0.00001 0.00007 0.00000 0.00004 0.00006 0.00001 -0.00001 -0.00002 0.00007 -0.00007 0.00004 -0.00012 -0.00001 0.00007 -0.00005 0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00005 -0.00004 -0.00004 0.00005 0.00008 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00002 -0.00005 -0.00002 0.00002 -0.00006 0.00004 -0.00005 -0.00001 0.00008 -0.00010 0.00003 0.00010 -0.00001 -0.00006 0.00004 0.00002 0.00001 -0.00010 0.00003 0.00008 -0.00006 0.00008 0.00003 -0.00008 0.00006 -0.00011 0.00001 -0.00013 0.00006 0.00007 0.00000 -0.00004 0.00005 0.00003 0.00000 -0.00004 0.00006 -0.00003 -0.00004 -0.00001 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0.00008 0.00007 -0.00009 0.00000 -0.00013 -0.00005 0.00000 0.00005 0.00002 0.00006 0.00008 0.00003 -0.00001 -0.00005 0.00002 0.00006 0.00001 -0.00004 -0.00004 0.00010 -0.00001 0.00003 0.00000 0.00001 0.00009 -0.00008 -0.00001 -0.00009 0.00002 0.00002 -0.00007 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00005 0.00004 0.00003 -0.00008 -0.00009 0.00008 -0.00006 -0.00002 0.00005 0.00003 -0.00008 0.00009 0.00004 -0.00004 -0.00014 0.00010 0.00011 -0.00007 0.00006 -0.00002 -0.00007 0.00007 -0.00005 0.00000 -0.00009 0.00004 -0.00003 0.00008 -0.00001 0.00002 -0.00004 -0.00003 0.00007 -0.00004 -0.00001 0.00005 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00008 0.00002 -0.00003 0.00005 -0.00009 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00007 0.00000 0.00007 -0.00008 0.00003 0.00005 -0.00005 -0.00006 0.00011 -0.00066 -0.00056 -0.00029 -0.00020 0.00044 0.00031 0.00006 -0.00007 -0.00007 0.00005 0.00002 0.00034 0.00046 0.00043 0.00005 -0.00006 -0.00001 -0.00035 -0.00046 -0.00041 0.00008 -0.00017 0.00052 0.00027 -0.00051 -0.00039 -0.00057 -0.00050 -0.00038 -0.00056 -0.00062 -0.00051 -0.00068 0.00031 0.00020 0.00025 0.00027 0.00016 0.00021 0.00035 0.00024 0.00029 0.00067 0.00057 0.00073 0.00063 0.00077 0.00067 0.00036 0.00030 0.00026 0.00031 0.00025 0.00022 0.00028 0.00022 0.00019 -0.00007 0.00007 0.00001 0.00015 0.00015 0.00029 0.00002 -0.00009 0.00009 -0.00003 0.00010 -0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00008 0.00008 -0.00013 -0.00014 -0.00001 -0.00002 -0.00023 -0.00012 0.00001 0.00013 0.00018 0.00015 -0.00005 -0.00008 0.00001 0.00008 -0.00011 -0.00004 0.00007 -0.00002 0.00010 0.00001 0.00006 0.00001 -0.00001 -0.00006 -0.00010 -0.00005 -0.00001 0.00004 -0.00021 0.00005 0.00001 0.00003 -0.00004 0.00014 0.00004 0.00004 -0.00001 -0.00001 0.00016 -0.00014 0.00003 -0.00020 0.00001 0.00009 -0.00012 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00006 -0.00004 -0.00004 0.00009 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00006 -0.00004 -0.00008 -0.00004 -0.00004 -0.00002 0.00007 -0.00014 -0.00010 0.00016 -0.00015 0.00001 0.00016 0.00002 -0.00014 0.00014 0.00006 -0.00003 -0.00024 0.00013 0.00019 -0.00013 0.00014 0.00001 -0.00015 0.00013 -0.00015 0.00001 -0.00022 0.00010 0.00004 0.00008 -0.00005 0.00007 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00006 -0.00008 0.00005 0.00006 -0.00004 -0.00005 0.00006 -0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00004 -0.00004 0.00000 -0.00004 0.00000 0.00004 -0.00006 0.00003 0.00003 -0.00003 -0.00004 0.00007 -0.00059 -0.00063 -0.00022 -0.00026 0.00005 -0.00017 -0.00034 -0.00055 -0.00011 -0.00005 -0.00013 0.00030 0.00036 0.00029 -0.00050 -0.00048 -0.00043 -0.00081 -0.00079 -0.00074 0.00066 0.00053 0.00101 0.00089 -0.00142 -0.00124 -0.00153 -0.00136 -0.00118 -0.00147 -0.00161 -0.00143 -0.00171 0.00083 0.00056 0.00063 0.00075 0.00049 0.00055 0.00085 0.00058 0.00065 0.00109 0.00113 0.00126 0.00130 0.00134 0.00138 0.00109 0.00107 0.00091 0.00100 0.00097 0.00082 0.00097 0.00095 0.00079 0.00065 0.00087 0.00077 0.00100 0.00100 0.00122 0.00015 0.00004 0.00036 0.00024 0.00035 0.00023 -0.00014 -0.00043 -0.00011 -0.00040 0.00000 -0.00029 -0.00041 -0.00012 -0.00029 0.00000 -0.00009 -0.00013 0.00004 -0.00001 0.00013 0.00014 0.00001 0.00002 -0.00007 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00006 0.00006 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 3.45667 2.37492 2.37301 2.66554 2.66965 2.82796 2.72301 2.66161 1.92862 2.94736 2.95212 2.90569 2.09005 2.94895 2.90798 2.09053 2.86975 2.08671 2.09630 2.86949 2.09630 2.08645 2.56882 2.07156 2.07136 2.08384 2.08402 2.69151 2.69296 2.66774 2.06879 2.66166 2.07274 2.65772 2.06740 2.66223 2.06735 1.97337 2.12613 2.18292 2.18150 2.02046 2.04685 2.00305 1.83046 1.94046 1.92668 1.89079 1.86763 2.00484 1.83416 1.93884 1.92479 1.89136 1.86474 1.94452 1.89691 1.88809 1.94882 1.91774 1.86507 1.94128 1.88962 1.89711 1.91913 1.94828 1.86594 2.15933 2.22838 1.89545 2.17060 2.22174 1.89084 2.09244 2.07575 2.11500 2.09070 2.07691 2.11557 1.99602 1.86178 1.84918 1.89482 1.94953 1.90929 2.13899 2.07131 2.07272 2.09904 2.11541 2.06859 2.11168 2.08976 2.08171 2.08947 2.09254 2.10113 2.07821 2.10079 2.10418 2.08515 2.08290 2.11512 -3.11468 0.02086 -0.01288 3.12266 3.11128 -0.03086 0.01100 -3.13114 -1.14259 0.95235 2.98556 1.95427 -2.23398 -0.20077 -1.40215 2.80464 0.69789 1.45198 -0.62441 -2.73117 -0.06124 3.10051 -2.91145 0.25030 -0.01622 2.10224 -2.17054 -2.13338 -0.01492 1.99548 2.13729 -2.02744 -0.01704 -0.68205 -2.83655 1.42766 1.38162 -0.77289 -2.79187 -2.86187 1.26681 -0.75216 3.13306 -0.00217 0.96646 -2.16877 -1.08756 2.06040 0.70511 -1.40533 2.85693 -1.36316 2.80960 0.78867 2.88453 0.77410 -1.24683 -3.11480 0.02736 -0.94479 2.19737 1.10722 -2.03381 0.73221 -2.41149 2.85688 -0.28682 -1.36005 1.77944 -0.73327 2.40322 1.35974 -1.78695 -2.85553 0.28096 -0.00413 -3.14051 3.13961 0.00324 -3.10433 0.05604 0.01709 -3.10573 3.11314 -0.02001 -0.00906 3.14097 -0.01222 3.13920 3.11110 -0.02067 -0.00383 -3.14035 3.12936 -0.00716 -3.13726 -0.00102 -0.00555 3.13069 -3.13793 0.00901 -0.00142 -3.13766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.005901 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.701412e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 10 11 10 11 14 14 15 31 7 8 10 21 9 11 22 12 23 24 13 25 26 13 27 28 29 30 16 17 18 32 19 33 20 34 20 35 1.8293 1.2567 1.2557 1.4105 1.4127 1.4964 1.4409 1.4084 1.0206 1.5597 1.5621 1.5377 1.106 1.5606 1.5388 1.1062 1.5187 1.1042 1.1093 1.5185 1.1093 1.1041 1.3594 1.0962 1.0961 1.1027 1.1028 1.4243 1.4251 1.4117 1.0948 1.4085 1.0969 1.4064 1.094 1.4088 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 14 14 15 7 7 7 8 8 10 6 6 6 9 9 11 6 6 6 12 12 23 7 7 7 13 13 25 2 2 4 3 3 4 8 8 13 9 9 12 4 4 4 5 5 29 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 14 14 15 31 31 8 10 21 10 21 21 9 11 22 11 22 22 12 23 24 23 24 24 13 25 26 25 26 26 4 6 6 4 7 7 13 27 27 12 28 28 5 29 30 29 30 30 16 17 17 18 32 32 19 33 33 20 34 34 20 35 35 18 19 19 113.068 121.8196 125.0683 124.9989 115.7697 117.2668 114.7752 104.8768 111.1714 110.3896 108.3426 106.9992 114.8652 105.0914 111.101 110.2747 108.356 106.8491 111.4046 108.684 108.1881 111.6518 109.8869 106.8603 111.2398 108.2618 108.6942 109.9537 111.6312 106.9063 123.7211 127.6785 108.5994 124.365 127.298 108.337 119.8896 118.9305 121.1798 119.7893 118.9972 121.2129 114.3601 106.677 105.9474 108.5616 111.7022 109.397 122.5514 118.6792 118.7595 120.2654 121.2033 118.5228 120.9885 119.7365 119.2733 119.72 119.8942 120.3834 119.0759 120.3645 120.5589 119.4721 119.3437 121.1834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 11 11 14 14 10 10 14 14 10 10 10 11 11 11 15 15 15 31 31 31 14 14 31 31 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 8 8 21 21 6 6 6 11 11 11 22 22 22 6 6 9 9 22 22 6 6 23 23 24 24 7 7 25 25 26 26 8 8 27 27 5 5 17 17 5 5 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 6 2 6 3 7 3 7 5 29 30 5 29 30 4 29 30 4 29 30 16 17 16 17 9 11 22 9 11 22 9 11 22 12 23 24 12 23 24 12 23 24 2 4 2 4 2 4 13 25 26 13 25 26 13 25 26 3 4 3 4 3 4 13 27 13 27 13 27 12 28 12 28 12 28 9 28 9 28 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 1 19 1 19 1 18 1 -178.424 1.2311 -0.725 178.9301 178.2605 -1.7582 0.6494 -179.3693 -65.4593 54.5685 171.0671 111.954 -128.0182 -11.5197 -80.309 160.7213 40.0105 83.2386 -35.7312 -156.442 -3.5465 177.6157 -166.8718 14.2903 -0.8479 120.5207 -124.2754 -122.1555 -0.7869 114.417 122.5495 -116.0819 -0.878 -39.1257 -162.5548 81.7628 79.1176 -44.3114 -159.9939 -164.0214 72.5496 -43.1329 179.4483 -0.1893 55.3016 -124.336 -62.3895 117.973 40.3369 -80.5806 163.6379 -78.1603 160.9222 45.1407 165.2157 44.2982 -71.4833 -178.5019 1.5175 -54.177 125.8424 63.3817 -116.5989 41.9438 -138.1703 163.6666 -16.4474 -77.945 101.9409 -42.005 137.7189 77.9141 -102.362 -163.6099 16.114 -0.2133 -179.9309 179.9034 0.1858 -177.8597 3.2184 0.9772 -177.9447 178.3627 -1.1545 -0.5199 179.9629 -0.6962 179.8639 178.2543 -1.1857 -0.2183 -179.9274 179.3011 -0.408 -179.7555 -0.0619 -0.3183 179.3752 -179.7889 0.5172 -0.0803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74380 1.22406 0.97414 1.01023 1.08416 0.92460 1.79659 1.80166 1.79097 0.22788 0.22723 0.22792 0.84462 0.91179 0.77764 0.83543 0.92593 0.70105 1.13243 0.85923 0.97259 0.83068 1.24279 1.09959 1.07476 0.40291 0.32783 0.23754 1.13242 0.85922 0.97182 0.83429 1.16429 1.04725 1.20688 0.32035 0.28086 0.36418 1.15933 0.83083 0.83373 0.70817 0.99872 1.05247 1.00395 0.18184 0.26972 0.14707 1.15920 0.83107 0.82085 0.77617 1.07940 0.98178 1.02967 0.31508 0.15824 0.21499 1.17429 0.81402 0.72151 0.61934 0.90067 0.87945 0.86002 0.15559 0.02385 0.07648 1.17428 0.81403 0.72141 0.61879 0.87333 0.89008 0.87682 0.09784 0.14134 0.00920 1.17423 0.81423 0.72356 0.66358 0.91017 0.86010 0.91701 0.16579 0.08835 0.18326 1.17423 0.81423 0.72357 0.66626 0.92798 0.89344 0.86607 0.19838 0.12149 0.11917 1.17455 0.81396 0.79661 0.24935 0.84732 0.77891 0.86436 0.11156 0.12762 0.08631 1.17455 0.81395 0.79732 0.23894 0.87762 0.79384 0.81731 0.09004 0.11713 0.11533 1.17440 0.81416 0.75236 0.49297 0.81785 0.92778 0.86176 0.13981 0.13411 0.07873 1.17441 0.81416 0.75310 0.49377 0.83862 0.88005 0.88691 0.17955 0.02118 0.13931 1.17436 0.81430 0.73428 0.68474 0.77813 0.88112 0.93991 0.09411 0.12559 0.24001 1.17440 0.81410 0.76865 0.30855 0.81724 0.91583 0.84224 0.12240 -0.13709 -0.10405 1.17429 0.81409 0.74991 0.51270 0.84982 0.91882 0.88387 0.16929 0.18364 0.05039 1.17430 0.81412 0.74787 0.53312 0.83771 0.89662 0.91122 0.18560 0.11687 0.19769 1.17436 0.81404 0.75154 0.52607 0.82075 0.89185 0.91687 0.13288 0.03014 0.18562 1.17436 0.81408 0.75351 0.49883 0.83206 0.91477 0.88275 0.17488 0.15497 -0.00548 1.17433 0.81403 0.75030 0.60675 0.84213 0.93216 0.83528 0.15539 0.05132 0.01013 0.50741 0.23069 0.50744 0.23089 0.50823 0.24613 0.50835 0.26542 0.50828 0.26635 0.50793 0.24363 0.51886 0.24814 0.51809 0.24607 0.50459 0.22977 0.50168 0.24371 0.49638 0.19977 0.51211 0.21632 0.51820 0.24730 0.51414 0.23065 0.51456 0.23459 4.2275 -0.0389 0.7638 4.2961 -122.5151 -122.0200 -128.3670 2.6931 -8.7175 0.6202 1.7856 2.2807 -4.0663 2.6931 -8.7175 0.6202 134.3144 15.5148 47.2446 2.2146 29.5401 27.5000 7.5889 31.6446 39.4259 18.7766 -5152.4104 -1293.8544 -1971.2524 -322.5171 -562.8724 -343.2873 -185.3719 -559.8875 -200.3031 -1019.6911 -1277.3580 -533.3754 -120.4260 -163.6357 -107.1114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.6256999999998 AuxInfo=1/0/N:12,13,8,9,18,19,16,17,14,20,15,6,7,10,11,1,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(19,20)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:35ClO1O1NNCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s4s6;s3s4s7;s8;s9s12;s4s5;s5;s15;s15;s16;s17;s1s18s19;s6;s7;s8;s8;s9;s9;s12;s13;s14;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.593461 0.000000 7.174270 4.676083 0.000000 7.472843 2.353113 2.361243 0.000000 6.063507 3.169085 3.941686 2.468666 0.000000 8.853815 2.511229 3.687095 2.395346 4.495756 0.000000 8.430232 3.685657 2.507343 2.394105 4.695008 1.559680 0.000000 8.768724 3.098096 4.783666 3.542530 5.127996 1.562108 2.629594 0.000000 7.984644 4.801688 3.081864 3.551258 5.462596 2.629664 1.560623 2.870593 0.000000 8.235882 1.256732 3.549544 1.410527 3.144327 1.537700 2.455324 2.545281 3.642692 0.000000 7.518578 3.547282 1.255738 1.412742 3.552344 2.459753 1.538834 3.632833 2.543211 2.355209 0.000000 7.537157 3.866522 4.581373 3.770757 4.961534 2.545211 2.927556 1.518667 2.490940 3.215699 3.662042 0.000000 7.113821 4.619580 3.829812 3.777122 5.130307 2.933622 2.541327 2.492361 1.518482 3.684000 3.199851 1.359392 0.000000 7.019474 2.906040 2.987291 1.496418 1.440929 3.831733 3.848449 4.856689 4.893543 2.540592 2.581545 4.947781 4.967479 0.000000 4.656182 4.264203 4.118651 3.297539 1.408439 5.177242 5.140936 5.578602 5.535464 4.070155 3.989800 5.017102 4.996766 2.527452 0.000000 4.120979 5.098914 3.440368 3.525060 2.484160 5.390976 4.937345 5.865906 5.097899 4.568342 3.702367 5.117716 4.714372 3.002223 1.424300 0.000000 4.113709 4.995670 5.485661 4.537585 2.437409 6.148820 6.291392 6.265207 6.540188 5.046549 5.293223 5.582845 5.732280 3.797973 1.425065 2.452055 0.000000 2.802860 6.352074 4.449378 4.851972 3.763280 6.497345 5.952526 6.768005 5.793456 5.822318 4.849747 5.770876 5.246533 4.412849 2.459350 1.411719 2.821698 0.000000 2.803042 6.266652 6.169021 5.629809 3.735615 7.134499 7.112679 7.111262 7.091808 6.201790 6.149431 6.181509 6.172685 4.990170 2.466080 2.835851 1.408496 2.452500 0.000000 1.829302 6.840977 5.722632 5.744958 4.234352 7.276265 6.953915 7.329617 6.750474 6.520171 5.950184 6.260510 5.945817 5.220766 2.826883 2.437142 2.428441 1.406433 1.408834 0.000000 9.936375 2.836466 4.374783 3.093978 5.261861 1.105991 2.214004 2.179631 3.388212 2.140597 3.191717 3.468210 3.901794 4.454562 6.102132 6.368063 7.089665 7.530900 8.145834 8.330194 0.000000 9.360187 4.357621 2.835060 3.081990 5.509097 2.213278 1.106214 3.398658 2.178669 3.174446 2.139752 3.903783 3.467893 4.464348 6.047978 5.778394 7.270080 6.811251 8.112125 7.898793 2.357424 0.000000 9.026394 2.718378 5.525945 3.883501 5.106846 2.182818 3.539504 1.104241 3.940202 2.650336 4.325099 2.182472 3.397392 5.007276 5.665791 6.203802 6.185937 7.139078 7.117747 7.542511 2.581264 4.292561 0.000000 9.661882 4.022594 5.434294 4.449343 6.208596 2.180042 3.041734 1.109326 3.078163 3.466501 4.333723 2.164048 2.930243 5.839219 6.652580 6.850165 7.349487 7.703705 8.144753 8.299169 2.385250 3.543250 1.777787 0.000000 8.958756 5.440502 4.015885 4.452873 6.485814 3.032936 2.179705 3.074718 1.109315 4.332828 3.468205 2.929378 2.164730 5.867025 6.615796 6.205173 7.585217 6.864453 8.128699 7.793891 3.518366 2.391891 4.176691 2.868366 0.000000 7.661272 5.547713 2.704556 3.900143 5.680211 3.541607 2.181545 3.940653 1.104101 4.339640 2.653143 3.396014 2.181946 5.072252 5.594598 4.888308 6.664205 5.453309 7.086141 6.539088 4.284200 2.572801 4.984259 4.179837 1.778195 0.000000 7.205572 4.233188 5.398673 4.441801 5.138269 3.460448 3.977724 2.262482 3.503980 3.849644 4.527960 1.096246 2.143072 5.415207 5.046456 5.285068 5.329298 5.784975 5.819340 6.028167 4.354642 4.983440 2.473653 2.882701 3.933917 4.306920 0.000000 6.364946 5.443351 4.186237 4.449403 5.431201 3.984093 3.455147 3.505169 2.262978 4.553466 3.829552 2.143326 1.096139 5.445526 5.006453 4.541704 5.610325 4.778920 5.799728 5.409513 4.982074 4.350886 4.307991 3.934335 2.886468 2.473469 2.494989 0.000000 7.972291 2.803174 3.786307 2.098146 2.074543 4.156024 4.401678 5.278505 5.642954 2.760496 3.293259 5.633825 5.801128 1.102676 3.385168 4.030884 4.496359 5.430758 5.786243 6.158063 4.541069 4.865272 5.286901 6.218240 6.526889 5.907357 6.108444 6.386832 0.000000 6.843086 3.950505 2.533918 2.088601 2.113682 4.466129 4.104017 5.578860 5.053887 3.396941 2.622308 5.541259 5.299921 1.102797 2.761766 2.765629 4.139104 4.122123 5.148577 5.124765 5.089865 4.593197 5.882840 6.504078 6.057170 4.994920 6.075014 5.663236 1.799936 0.000000 6.575011 2.809205 4.785906 2.944031 1.020587 4.630263 5.142637 5.115183 5.962979 3.185649 4.204153 5.089158 5.511120 2.096800 2.083836 3.371599 2.596338 4.538436 3.998216 4.772633 5.313279 5.974405 4.874415 6.207806 6.920993 6.332437 5.141705 5.883577 2.318560 2.979312 0.000000 4.963016 5.032743 2.447867 3.061387 2.761339 4.991628 4.299429 5.689736 4.550067 4.296704 2.948981 5.066908 4.490960 2.711048 2.200630 1.094761 3.455804 2.160422 3.930010 3.419326 5.908811 5.011262 6.167889 6.601807 5.648723 4.219916 5.454170 4.429339 3.761757 2.197364 3.752595 0.000000 4.970458 4.833690 6.202367 4.880585 2.660250 6.365216 6.753542 6.413364 7.125336 5.156161 5.844174 5.894485 6.271703 4.100375 2.187364 3.448246 1.096866 3.918530 2.167451 3.420777 7.224592 7.732807 6.144244 7.509298 8.125381 7.383891 5.552430 6.262739 4.578953 4.640009 2.385075 4.370287 0.000000 2.932478 7.114298 4.484929 5.384425 4.653629 6.943274 6.173579 7.253182 5.853507 6.439292 5.106711 6.195285 5.450977 5.074312 3.449822 2.174720 3.915720 1.094040 3.442438 2.175195 7.969117 6.941632 7.755731 8.103703 6.880888 5.322081 6.298350 4.871955 6.117071 4.611220 5.502111 2.479860 5.012550 0.000000 2.934962 6.979393 7.243544 6.590836 4.612675 7.976633 8.061972 7.816444 7.996724 7.039960 7.170478 6.865135 6.964333 5.945714 3.457481 3.929857 2.176831 3.443253 1.094014 2.179205 8.978554 9.088794 7.723874 8.838132 8.999133 8.039884 6.358759 6.551590 6.667776 6.172638 4.700179 5.023921 2.497903 4.345078 0.000000 0.5242312 0.1755203 0.1622947 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= 228 228 228 229 229 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 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= 60495 LenC2= 10622 LenP2D= 34375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.69D-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= 227 228 228 229 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1299.04194535677 -1298.92636419206 0.115581164703 -1299.31569300979 -0.389328817727 -1299.36290362266 -0.047210612866 -1299.42739308537 -0.064489462714 -1299.43480639940 -0.007413314025 -1299.43583001000 -0.001023610600 -1299.43587877424 -0.000048764244 -1299.43588597520 -0.000007200957 -1299.43595915369 -0.000073178498 -1299.43595865472 0.000000498977 -1299.43595983832 -0.000001183600 -1299.43596015778 -0.000000319465 -1299.43596019072 -0.000000032934 -1299.43596019241 -0.000000001694 -1299.43596019257 -0.000000000163 -1299.43596019264 -0.000000000063 -1299.43596019264 0.000000000002 -1299.43596019 18 1.294828609718e+03 -6.378629443560e+03 2.119782305482e+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. 1.66323832e+00 -1.52914661e-02 3.00490174e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026895002 -0.013724093 -0.037423355 -0.004316203 -0.041722876 0.062511603 -0.038595714 0.049651576 -0.038656228 0.003425835 0.000156094 -0.007100690 0.010250540 0.005077232 -0.006882474 0.006412371 0.007352821 0.003563195 0.006674445 0.007248988 0.004126417 0.013027272 -0.010148520 0.005128779 0.004896288 0.007069270 -0.015177756 -0.003792777 0.049060526 -0.056407504 0.036621011 -0.043174567 0.046369072 0.001325856 -0.014378167 0.012619778 -0.009641732 0.008933720 -0.014574257 -0.003285365 -0.000353507 0.009081210 0.004435882 0.001182873 0.017849234 0.005350766 0.008643787 0.004278259 0.002429271 0.001700341 0.002538033 -0.000794235 0.003028345 -0.004617579 -0.001633987 -0.006878786 0.000920489 0.012714919 0.007609441 0.017378511 -0.006738952 -0.002761777 -0.000213735 -0.006804938 -0.003048064 0.000104387 0.000094299 0.003339661 -0.002467920 -0.000296543 0.001271008 0.001061234 -0.000274757 0.001033891 0.001239822 0.002521610 -0.001686770 0.003230958 -0.004466010 -0.005502630 -0.003040048 -0.004241707 -0.005292403 -0.002692860 -0.001761955 -0.002387154 -0.010513076 0.007516285 -0.009566540 0.004912520 -0.002677768 0.002452541 0.001781108 -0.000654181 -0.000296695 -0.001485233 0.000770607 -0.002566120 0.004943336 -0.000324836 0.000935289 -0.001859215 -0.001270596 -0.002258734 -0.000526013 0.062511603 0.016328899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1299.45428742324 -1299.45429853290 -0.000011109663 -1299.45429837451 0.000000158391 -1299.45429859230 -0.000000217790 -1299.45429861273 -0.000000020437 -1299.45429861520 -0.000000002465 -1299.45429861539 -0.000000000196 -1299.45429861545 -0.000000000055 -1299.45429861547 -0.000000000017 -1299.45429862 9 1.294059296958e+03 -6.308260276119e+03 2.085034008363e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.691162 -18.773046 -18.773005 -14.067633 -14.025425 -10.030995 -10.029973 -9.990517 -9.956307 -9.952599 -9.942677 -9.942569 -9.920530 -9.919807 -9.915804 -9.913713 -9.911309 -9.911011 -9.910475 -9.905922 -9.170178 -6.995871 -6.982152 -6.982025 -0.994929 -0.975133 -0.900066 -0.862672 -0.797205 -0.785902 -0.748744 -0.716555 -0.701604 -0.685509 -0.675499 -0.635880 -0.618268 -0.587865 -0.569539 -0.562986 -0.542793 -0.512942 -0.495927 -0.478849 -0.475910 -0.462921 -0.458923 -0.428125 -0.420580 -0.415256 -0.406987 -0.401894 -0.396883 -0.387642 -0.380615 -0.378959 -0.374280 -0.366696 -0.364889 -0.354684 -0.351325 -0.349617 -0.333094 -0.331833 -0.313953 -0.311593 -0.304063 -0.289304 -0.263202 -0.258644 -0.253518 -0.244119 -0.232339 -0.226803 -0.226464 -0.178879 -0.082395 -0.044118 -0.039265 -0.035150 -0.025981 -0.004663 0.058853 0.069372 0.080741 0.084980 0.092452 0.095512 0.102055 0.105941 0.112019 0.116979 0.126080 0.130200 0.138734 0.144938 0.149709 0.154220 0.154831 0.155319 0.162864 0.172305 0.174651 0.180225 0.192940 0.202829 0.208746 0.213031 0.218360 0.225698 0.237502 0.251256 0.254334 0.258753 0.279706 0.282494 0.289449 0.293354 0.300104 0.301978 0.309885 0.311340 0.320519 0.326661 0.332554 0.335220 0.345317 0.350965 0.359834 0.362365 0.366601 0.369606 0.378801 0.383708 0.394356 0.398324 0.405699 0.407490 0.416677 0.420142 0.421556 0.425555 0.433703 0.434770 0.443443 0.454435 0.457582 0.471296 0.484802 0.489368 0.502250 0.507902 0.515439 0.524516 0.550250 0.564713 0.567668 0.585947 0.610334 0.614879 0.620929 0.627529 0.643257 0.654031 0.660700 0.672385 0.683362 0.695936 0.704704 0.740230 0.743831 0.759412 0.767773 0.793076 0.795579 0.812530 0.833907 0.839221 0.855627 0.876083 0.889740 0.896720 0.915910 0.927598 0.941073 0.949288 0.968570 0.981957 1.006807 1.024260 1.030077 1.042264 1.054316 1.070631 1.077761 1.102660 1.126495 1.136439 1.141795 1.151094 1.177994 1.182813 1.213597 1.238134 1.251409 1.285458 1.341543 1.390514 1.443737 1.482061 1.550695 1.576902 1.677387 1.719529 5.886407 5.916916 5.921253 8.813017 22.267314 22.323634 22.428783 22.455977 22.511599 22.530389 22.563960 22.571814 22.621266 22.625554 22.634969 22.666104 22.690416 22.710333 22.775773 31.481698 31.531546 41.532325 41.549279 217.714065 137.016924 29.117069 29.116878 22.043136 22.045877 15.956504 15.956367 15.959264 15.957399 15.956710 15.957218 15.956071 15.957472 15.957490 15.955244 15.954968 15.955068 15.955930 15.957596 15.954609 21.398088 20.479188 20.497581 20.497379 2.354032 2.648338 2.164219 1.925922 1.848600 1.542392 2.218240 1.632931 1.499154 1.610288 1.835807 1.823244 1.928579 1.490415 1.472284 1.479525 1.670289 1.430406 1.250709 1.334810 1.138745 1.196995 1.320475 1.698456 1.617331 1.667359 1.444338 1.324367 1.494979 1.688609 1.358363 1.664841 1.434802 1.313019 1.601369 1.372420 1.374052 1.122005 1.629806 1.836875 1.411207 1.437117 1.563093 1.438491 2.133906 2.366397 2.143126 2.082193 1.134313 1.318775 2.264044 1.717565 2.197481 1.372362 2.043525 1.336823 1.674389 2.639873 1.301422 1.594894 1.527173 1.275719 1.473981 1.443251 1.337449 1.432775 1.514747 1.745591 1.179570 1.186280 1.236112 1.361039 1.481240 1.493080 1.505661 1.550018 1.449516 1.806945 1.409830 1.417169 1.580857 1.408980 1.609502 1.173780 1.600324 1.379817 1.435467 1.607673 1.687783 1.524052 1.970609 1.588864 1.689725 1.693929 1.527209 1.774859 1.614365 1.746452 1.565228 1.579598 1.556395 1.701423 1.814305 1.607983 1.707787 1.927183 1.652515 1.645380 2.180070 1.812346 2.131511 1.967769 2.097833 2.103293 1.824685 1.886895 2.025426 1.904132 2.141878 1.831212 2.034042 2.166894 1.960638 2.066819 2.572469 2.984576 1.949034 2.170613 1.931163 2.618024 1.912027 1.918201 2.587424 2.187704 2.490745 2.324799 2.523064 2.409409 2.655960 2.678723 2.461948 2.009285 2.500192 2.883166 2.453232 2.441042 2.523605 2.494412 2.561387 2.894990 2.558378 2.741145 2.701811 2.658465 2.782138 2.812486 2.767704 2.711104 2.908774 2.769775 2.973145 2.951670 2.978020 2.976454 2.948154 2.999570 3.013131 3.100216 2.828477 2.980533 2.881500 3.507981 2.770296 2.754456 2.738928 2.717152 2.922751 2.630491 2.643114 2.823641 2.796691 2.826115 2.796468 2.896441 3.791384 3.297141 3.036819 3.801094 5.165888 5.203925 16.520037 16.516521 16.580344 34.857246 57.409453 57.411982 57.396102 57.408911 57.397274 57.404686 57.402482 57.406699 57.389539 57.393408 57.412485 57.390248 57.396253 57.378233 57.382648 80.075367 80.070902 105.843004 105.842560 561.912569 1.294059296958D+03 PT3947.900S 2017-12-19T01:15:39.000+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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.029712 -0.180350 -0.181551 -0.185832 -0.366446 -0.225221 -0.217123 -0.500273 -0.504813 0.149454 0.163976 -0.193940 -0.181062 -0.466544 0.477716 -0.306805 -0.415128 -0.244118 -0.194721 -0.171815 0.261897 0.261675 0.245638 0.226229 0.225370 0.248431 0.233000 0.235842 0.265635 0.254611 0.303853 0.271562 0.234504 0.255206 0.250855 0.00000 -10.03099 -10.02997 -9.99052 -9.95631 -9.95260 -9.94268 -9.94257 -9.92053 -9.91981 -9.91580 -9.91371 -9.91131 -9.91101 -9.91047 -9.90592 -9.17018 -6.99587 -6.98215 -6.98202 -0.99493 -0.97513 -0.90007 -0.86267 -0.79721 -0.78590 -0.74874 -0.71655 -0.70160 -0.68551 -0.67550 -0.63588 -0.61827 -0.58787 -0.56954 -0.56299 -0.54279 -0.51294 -0.49593 -0.47885 -0.47591 -0.46292 -0.45892 -0.42812 -0.42058 -0.41526 -0.40699 -0.40189 -0.39688 -0.38764 -0.38061 -0.37896 -0.37428 -0.36670 -0.36489 -0.35468 -0.35132 -0.34962 -0.33309 -0.33183 -0.31395 -0.31159 -0.30406 -0.28930 -0.26320 -0.25864 -0.25352 -0.24412 -0.23234 -0.22680 -0.22646 -0.17888 -0.08239 -0.04412 -0.03926 -0.03515 -0.02598 -0.00466 0.05885 0.06937 0.08074 0.08498 0.09245 0.09551 0.10205 0.10594 0.11202 0.11698 0.12608 0.13020 0.13873 0.14494 0.14971 0.15422 0.15483 0.15532 0.16286 0.17230 0.17465 0.18023 0.19294 0.20283 0.20875 0.21303 0.21836 0.22570 0.23750 0.25126 0.25433 0.25875 0.27971 0.28249 0.28945 0.29335 0.30010 0.30198 0.30988 0.31134 0.32052 0.32666 0.33255 0.33522 0.34532 0.35097 0.35983 0.36237 0.36660 0.36961 0.37880 0.38371 0.39436 0.39832 0.40570 0.40749 0.41668 0.42014 0.42156 0.42556 0.43370 0.43477 0.44344 0.45443 0.45758 0.47130 0.48480 0.48937 0.50225 0.50790 0.51544 0.52452 0.55025 0.56471 0.56767 0.58595 0.61033 0.61488 0.62093 0.62753 0.64326 0.65403 0.66070 0.67239 0.68336 0.69594 0.70470 0.74023 0.74383 0.75941 0.76777 0.79308 0.79558 0.81253 0.83391 0.83922 0.85563 0.87608 0.88974 0.89672 0.91591 0.92760 0.94107 0.94929 0.96857 0.98196 1.00681 1.02426 1.03008 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74383 1.22403 0.97446 1.01059 1.08542 0.92876 1.79440 1.80141 1.79184 0.22834 0.22768 0.22833 0.81298 0.90344 0.78258 0.82303 0.94993 0.76725 1.13252 0.85916 0.97563 0.85505 1.25608 1.07788 1.04257 0.42102 0.33772 0.26383 1.13252 0.85915 0.97507 0.85851 1.17663 1.03164 1.16871 0.35134 0.29901 0.37019 1.15931 0.83083 0.83666 0.69174 1.00123 1.05088 1.01531 0.16017 0.25310 0.15044 1.15904 0.83125 0.81074 0.73609 1.08207 1.01737 1.03559 0.29191 0.19695 0.21437 1.17431 0.81402 0.72207 0.62338 0.89821 0.87127 0.86259 0.14304 0.02862 0.08834 1.17431 0.81403 0.72228 0.62232 0.86932 0.89123 0.87111 0.10001 0.14357 0.02043 1.17427 0.81423 0.72449 0.67055 0.90785 0.85482 0.90994 0.16502 0.09648 0.17071 1.17427 0.81423 0.72448 0.67124 0.92691 0.89180 0.85489 0.19120 0.13100 0.11010 1.17460 0.81399 0.79676 0.26495 0.85260 0.77148 0.84045 0.10967 0.12760 0.08724 1.17461 0.81399 0.79725 0.25526 0.87986 0.78104 0.80123 0.09815 0.11754 0.11136 1.17445 0.81419 0.75307 0.50744 0.80879 0.91953 0.85296 0.15453 0.13240 0.07114 1.17445 0.81419 0.75349 0.50802 0.82606 0.87157 0.88290 0.18531 0.02220 0.14426 1.17430 0.81430 0.73648 0.66829 0.78462 0.88943 0.95191 0.08521 0.13033 0.23047 1.17441 0.81415 0.76889 0.29428 0.81990 0.89383 0.85419 0.06705 -0.07629 -0.10099 1.17431 0.81412 0.74841 0.53259 0.86817 0.89587 0.87300 0.16117 0.20384 0.06006 1.17432 0.81416 0.74666 0.54093 0.84826 0.87646 0.90632 0.16813 0.13370 0.20368 1.17439 0.81407 0.75275 0.53781 0.83030 0.86758 0.91564 0.09165 0.05861 0.18557 1.17439 0.81411 0.75450 0.51335 0.84863 0.89167 0.87343 0.16758 0.16727 -0.01124 1.17446 0.81404 0.74558 0.64602 0.81657 0.90600 0.82000 0.12097 0.06461 0.01430 0.51116 0.22584 0.51106 0.22410 0.51039 0.24214 0.50913 0.26684 0.50913 0.26790 0.51017 0.24053 0.51431 0.25615 0.51399 0.25434 0.51142 0.21601 0.50849 0.23029 0.49504 0.19080 0.51147 0.21450 0.51444 0.25913 0.51211 0.23503 0.51216 0.23730 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.078291 -0.221451 -0.222777 -0.149670 -0.375383 -0.225833 -0.228603 -0.488365 -0.490115 0.160666 0.169706 -0.188503 -0.182453 -0.465335 0.490579 -0.331555 -0.412617 -0.228373 -0.193688 -0.122556 0.263009 0.264835 0.247469 0.224029 0.222970 0.249300 0.229538 0.231662 0.272577 0.261216 0.314159 0.274023 0.226429 0.252857 0.250541 0.00000 1.79341107e+00 8.13088209e-02 6.06282693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5584 0.2067 1.5410 4.8163 -124.0965 -124.5666 -126.7534 2.6873 -11.5238 0.9435 1.0423 0.5722 -1.6145 2.6873 -11.5238 0.9435 180.8133 19.8561 50.4701 11.4121 34.3539 42.2140 10.8172 34.4317 40.5190 24.1261 -6104.2985 -1303.4259 -1882.9055 -424.8178 -609.3807 -453.2970 -152.5161 -563.6343 -169.8664 -1163.8288 -1416.0281 -523.7930 -132.1891 -172.0148 -141.8089 0 -1299.4542986 5.019E-9 2.081E-5 0.7749474,0.4254242,-1.2003716,1.997922,-8.5676274,0.7014814 C01 [X(C15H15Cl1N2O2)] 1.7934111 0.0813088 0.6062827 @ 0.000025886 0.000016050 0.000007845 0.000001743 -0.000014243 0.000029988 0.000014307 -0.000009171 0.000011792 0.000025783 -0.000011220 -0.000015012 -0.000028052 -0.000038206 0.000031285 -0.000030796 0.000025992 0.000055084 -0.000035189 -0.000040711 -0.000054866 -0.000034509 -0.000028310 -0.000032144 0.000006057 0.000004646 0.000026407 0.000017964 0.000006560 -0.000052998 0.000001391 0.000002001 0.000016825 0.000015674 0.000020414 -0.000005638 0.000020401 -0.000008680 0.000030208 -0.000037175 -0.000009832 -0.000006623 -0.000015936 0.000016946 -0.000038570 0.000000350 -0.000018765 0.000003116 0.000002306 0.000010483 -0.000012258 -0.000025426 -0.000002521 -0.000043165 -0.000035814 -0.000011470 -0.000046835 0.000038563 0.000016076 0.000033410 0.000018702 -0.000012732 0.000011465 0.000015883 0.000015142 0.000031719 -0.000000502 -0.000003187 0.000008797 -0.000007359 0.000002133 0.000004097 0.000005780 -0.000001421 0.000009113 0.000004726 0.000004348 0.000005091 0.000004050 0.000015196 0.000000226 0.000013861 0.000008891 0.000010860 0.000004408 0.000009158 0.000024592 -0.000007368 0.000012778 0.000000167 0.000012723 0.000002856 -0.000009004 -0.000004078 -0.000003002 -0.000002866 -0.000004125 0.000007339 -0.000021234 0.000009070 0.000000286 0.000007392 0.000006701 0.000016174 -0.000018265 275.6256999999998 AuxInfo=1/0/N:12,13,8,9,18,19,16,17,14,20,15,6,7,10,11,1,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(19,20)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:35ClO1O1NNCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s4s6;s3s4s7;s8;s9s12;s4s5;s5;s15;s15;s16;s17;s1s18s19;s6;s7;s8;s8;s9;s9;s12;s13;s14;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000233912 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.6256999999998 0 1 AuxInfo=1/0/N:12,13,8,9,18,19,16,17,14,20,15,6,7,10,11,1,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(19,20)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:35ClO1O1NNCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s4s6;s3s4s7;s8;s9s12;s4s5;s5;s15;s15;s16;s17;s1s18s19;s6;s7;s8;s8;s9;s9;s12;s13;s14;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27064.inp" -scrdir="/scratch/" chk=000233912-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 000233912 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000303 0.000085 0.093767 0.028965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.604940e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1629.7126783330 238 552 238 76 76 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 0 275.6256999999998 AuxInfo=1/0/N:12,13,8,9,18,19,16,17,14,20,15,6,7,10,11,1,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(19,20)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:35ClO1O1NNCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s4s6;s3s4s7;s8;s9s12;s4s5;s5;s15;s15;s16;s17;s1s18s19;s6;s7;s8;s8;s9;s9;s12;s13;s14;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.593460 0.000000 7.174269 4.676083 0.000000 7.472843 2.353113 2.361243 0.000000 6.063507 3.169086 3.941686 2.468666 0.000000 8.853815 2.511228 3.687095 2.395346 4.495756 0.000000 8.430232 3.685656 2.507343 2.394105 4.695008 1.559680 0.000000 8.768724 3.098096 4.783666 3.542530 5.127996 1.562108 2.629594 0.000000 7.984644 4.801687 3.081864 3.551258 5.462596 2.629664 1.560624 2.870593 0.000000 8.235882 1.256731 3.549545 1.410527 3.144328 1.537700 2.455324 2.545281 3.642693 0.000000 7.518578 3.547282 1.255738 1.412742 3.552345 2.459753 1.538833 3.632833 2.543211 2.355209 0.000000 7.537157 3.866522 4.581372 3.770756 4.961534 2.545211 2.927556 1.518667 2.490940 3.215699 3.662042 0.000000 7.113821 4.619580 3.829812 3.777121 5.130307 2.933623 2.541328 2.492361 1.518483 3.684000 3.199851 1.359392 0.000000 7.019473 2.906040 2.987291 1.496418 1.440930 3.831733 3.848449 4.856689 4.893543 2.540593 2.581545 4.947781 4.967479 0.000000 4.656182 4.264203 4.118651 3.297539 1.408439 5.177242 5.140936 5.578603 5.535465 4.070155 3.989800 5.017102 4.996766 2.527452 0.000000 4.120979 5.098913 3.440367 3.525060 2.484160 5.390976 4.937345 5.865906 5.097899 4.568342 3.702367 5.117716 4.714372 3.002223 1.424300 0.000000 4.113709 4.995669 5.485661 4.537584 2.437408 6.148819 6.291392 6.265207 6.540188 5.046549 5.293223 5.582844 5.732279 3.797973 1.425065 2.452055 0.000000 2.802860 6.352074 4.449378 4.851972 3.763280 6.497345 5.952526 6.768006 5.793456 5.822319 4.849747 5.770876 5.246533 4.412849 2.459350 1.411719 2.821698 0.000000 2.803042 6.266652 6.169021 5.629809 3.735615 7.134499 7.112679 7.111262 7.091808 6.201789 6.149432 6.181509 6.172685 4.990170 2.466080 2.835852 1.408496 2.452500 0.000000 1.829302 6.840977 5.722632 5.744958 4.234351 7.276265 6.953915 7.329617 6.750474 6.520170 5.950184 6.260510 5.945817 5.220765 2.826882 2.437142 2.428440 1.406432 1.408834 0.000000 9.936375 2.836467 4.374783 3.093978 5.261862 1.105991 2.214004 2.179631 3.388212 2.140598 3.191717 3.468210 3.901795 4.454562 6.102133 6.368064 7.089665 7.530901 8.145834 8.330195 0.000000 9.360187 4.357621 2.835060 3.081990 5.509098 2.213278 1.106214 3.398658 2.178669 3.174447 2.139752 3.903783 3.467894 4.464348 6.047979 5.778394 7.270080 6.811252 8.112125 7.898793 2.357424 0.000000 9.026394 2.718378 5.525945 3.883500 5.106846 2.182818 3.539504 1.104241 3.940202 2.650335 4.325098 2.182471 3.397392 5.007276 5.665791 6.203802 6.185936 7.139078 7.117747 7.542510 2.581265 4.292561 0.000000 9.661882 4.022594 5.434294 4.449343 6.208597 2.180042 3.041734 1.109326 3.078162 3.466501 4.333723 2.164047 2.930244 5.839220 6.652580 6.850165 7.349487 7.703706 8.144754 8.299169 2.385250 3.543250 1.777787 0.000000 8.958755 5.440502 4.015884 4.452873 6.485814 3.032936 2.179705 3.074718 1.109314 4.332829 3.468205 2.929378 2.164730 5.867025 6.615796 6.205173 7.585216 6.864453 8.128699 7.793891 3.518366 2.391891 4.176691 2.868365 0.000000 7.661272 5.547713 2.704556 3.900143 5.680211 3.541607 2.181546 3.940653 1.104102 4.339640 2.653143 3.396014 2.181946 5.072252 5.594598 4.888308 6.664205 5.453309 7.086141 6.539088 4.284200 2.572802 4.984259 4.179837 1.778195 0.000000 7.205572 4.233188 5.398673 4.441801 5.138270 3.460448 3.977724 2.262482 3.503979 3.849644 4.527961 1.096246 2.143072 5.415207 5.046457 5.285068 5.329298 5.784975 5.819340 6.028167 4.354642 4.983440 2.473653 2.882701 3.933917 4.306920 0.000000 6.364946 5.443351 4.186237 4.449403 5.431201 3.984093 3.455147 3.505170 2.262978 4.553466 3.829552 2.143326 1.096139 5.445526 5.006453 4.541704 5.610324 4.778920 5.799728 5.409513 4.982074 4.350887 4.307991 3.934335 2.886468 2.473470 2.494989 0.000000 7.972291 2.803174 3.786307 2.098147 2.074544 4.156025 4.401678 5.278506 5.642955 2.760497 3.293259 5.633825 5.801128 1.102677 3.385168 4.030884 4.496358 5.430758 5.786243 6.158063 4.541070 4.865273 5.286902 6.218241 6.526889 5.907357 6.108444 6.386832 0.000000 6.843085 3.950504 2.533918 2.088601 2.113681 4.466129 4.104017 5.578860 5.053887 3.396941 2.622308 5.541259 5.299921 1.102797 2.761765 2.765629 4.139104 4.122123 5.148577 5.124764 5.089865 4.593197 5.882840 6.504078 6.057170 4.994920 6.075014 5.663235 1.799936 0.000000 6.575011 2.809205 4.785907 2.944031 1.020587 4.630263 5.142637 5.115183 5.962979 3.185648 4.204154 5.089157 5.511120 2.096800 2.083836 3.371599 2.596338 4.538437 3.998216 4.772633 5.313279 5.974405 4.874415 6.207806 6.920993 6.332437 5.141705 5.883577 2.318560 2.979311 0.000000 4.963016 5.032742 2.447867 3.061387 2.761339 4.991628 4.299428 5.689736 4.550067 4.296704 2.948981 5.066908 4.490960 2.711047 2.200630 1.094761 3.455804 2.160423 3.930010 3.419326 5.908811 5.011262 6.167889 6.601807 5.648723 4.219916 5.454170 4.429339 3.761757 2.197364 3.752595 0.000000 4.970458 4.833689 6.202367 4.880585 2.660250 6.365216 6.753542 6.413364 7.125336 5.156160 5.844175 5.894485 6.271703 4.100375 2.187364 3.448246 1.096866 3.918530 2.167451 3.420777 7.224593 7.732808 6.144244 7.509299 8.125381 7.383891 5.552430 6.262739 4.578953 4.640009 2.385075 4.370287 0.000000 2.932478 7.114297 4.484928 5.384425 4.653629 6.943274 6.173580 7.253183 5.853508 6.439292 5.106711 6.195286 5.450977 5.074311 3.449822 2.174720 3.915720 1.094041 3.442439 2.175195 7.969118 6.941632 7.755731 8.103703 6.880888 5.322081 6.298351 4.871955 6.117071 4.611220 5.502111 2.479861 5.012550 0.000000 2.934962 6.979392 7.243543 6.590836 4.612675 7.976633 8.061971 7.816445 7.996724 7.039960 7.170478 6.865135 6.964332 5.945714 3.457481 3.929857 2.176831 3.443253 1.094014 2.179205 8.978554 9.088795 7.723874 8.838132 8.999132 8.039884 6.358760 6.551590 6.667776 6.172638 4.700179 5.023921 2.497903 4.345079 0.000000 C15H15ClN2O2 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 0 275.6256999999998 AuxInfo=1/0/N:12,13,8,9,18,19,16,17,14,20,15,6,7,10,11,1,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(19,20)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:35ClO1O1NNCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s4s6;s3s4s7;s8;s9s12;s4s5;s5;s15;s15;s16;s17;s1s18s19;s6;s7;s8;s8;s9;s9;s12;s13;s14;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5242312 0.1755203 0.1622947 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= 60495 LenC2= 10622 LenP2D= 34375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.69D-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= 228 230 230 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1299.06547841708 -1298.85893562017 0.206542796910 -1299.32638060104 -0.467444980865 -1299.42010332112 -0.093722720084 -1299.44667121937 -0.026567898254 -1299.45318082725 -0.006509607872 -1299.45392362142 -0.000742794171 -1299.45395779305 -0.000034171632 -1299.45396627806 -0.000008485009 -1299.45426873418 -0.000302456120 -1299.45426826430 0.000000469875 -1299.45426943365 -0.000001169349 -1299.45427019792 -0.000000764269 -1299.45427029520 -0.000000097279 -1299.45427029765 -0.000000002451 -1299.45427029839 -0.000000000741 -1299.45427029845 -0.000000000060 -1299.45427029847 -0.000000000016 -1299.45427030 18 1.294059440460e+03 -6.308260837694e+03 2.085034448602e+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=411295726. 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= 1.23D-14 1.00D-09 XBig12= 3.15D+02 1.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 7.26D+01 1.67D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 4.34D-01 1.30D-01. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 6.68D-04 4.82D-03. 82 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.02D-07 2.57D-05. 9 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 9.93D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.06D-15 9.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 514 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.308 -29.449 161.162 -6.045 -23.803 159.779 344.842 -83.200 305.058 -3.188 -97.540 345.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3258.900S 2017-12-19T01:29:18.000+01:00 -100.69116 -18.77305 -18.77300 -14.06761 -14.02541 -10.03099 -10.02997 -9.99050 -9.95631 -9.95261 -9.94267 -9.94256 -9.92052 -9.91981 -9.91581 -9.91372 -9.91132 -9.91100 -9.91047 -9.90593 -9.17017 -6.99587 -6.98215 -6.98202 -0.99493 -0.97513 -0.90006 -0.86266 -0.79722 -0.78590 -0.74875 -0.71655 -0.70161 -0.68550 -0.67549 -0.63587 -0.61827 -0.58786 -0.56954 -0.56298 -0.54279 -0.51294 -0.49594 -0.47885 -0.47591 -0.46292 -0.45892 -0.42813 -0.42058 -0.41526 -0.40698 -0.40189 -0.39688 -0.38764 -0.38060 -0.37896 -0.37428 -0.36669 -0.36489 -0.35469 -0.35133 -0.34961 -0.33310 -0.33183 -0.31395 -0.31159 -0.30405 -0.28930 -0.26319 -0.25864 -0.25351 -0.24411 -0.23233 -0.22679 -0.22646 -0.17888 -0.08240 -0.04412 -0.03924 -0.03515 -0.02597 -0.00467 0.05886 0.06940 0.08074 0.08502 0.09245 0.09551 0.10205 0.10594 0.11202 0.11699 0.12609 0.13020 0.13873 0.14493 0.14971 0.15422 0.15483 0.15533 0.16287 0.17229 0.17464 0.18023 0.19293 0.20284 0.20870 0.21302 0.21836 0.22573 0.23750 0.25125 0.25435 0.25879 0.27974 0.28254 0.28943 0.29335 0.30010 0.30200 0.30991 0.31139 0.32055 0.32673 0.33258 0.33522 0.34532 0.35096 0.35979 0.36238 0.36666 0.36962 0.37883 0.38370 0.39437 0.39834 0.40575 0.40741 0.41670 0.42005 0.42157 0.42561 0.43368 0.43479 0.44339 0.45444 0.45761 0.47133 0.48480 0.48935 0.50222 0.50789 0.51542 0.52448 0.55025 0.56471 0.56772 0.58590 0.61036 0.61493 0.62093 0.62754 0.64325 0.65402 0.66068 0.67235 0.68334 0.69593 0.70472 0.74021 0.74383 0.75935 0.76777 0.79309 0.79560 0.81252 0.83391 0.83922 0.85563 0.87608 0.88972 0.89673 0.91594 0.92759 0.94108 0.94930 0.96859 0.98190 1.00683 1.02428 1.03006 1.04226 1.05434 1.07063 1.07778 1.10263 1.12649 1.13647 1.14180 1.15110 1.17802 1.18286 1.21361 1.23813 1.25140 1.28550 1.34154 1.39050 1.44376 1.48207 1.55069 1.57704 1.67741 1.71953 5.88639 5.91685 5.92124 8.81299 22.26731 22.32364 22.42879 22.45598 22.51161 22.53039 22.56397 22.57181 22.62127 22.62555 22.63498 22.66611 22.69041 22.71034 22.77577 31.48172 31.53156 41.53233 41.54928 217.71406 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.078342 -0.221350 -0.222737 -0.149454 -0.375715 -0.225508 -0.228763 -0.488298 -0.489998 0.160221 0.169558 -0.188579 -0.182622 -0.464901 0.490860 -0.331779 -0.412444 -0.228457 -0.193669 -0.122484 0.262929 0.264840 0.247468 0.223984 0.222936 0.249290 0.229555 0.231726 0.272517 0.261139 0.314142 0.274074 0.226406 0.252900 0.250555 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 Cl O O N N C C C C C C C C C C C C C C C -0.078342 -0.221350 -0.222737 -0.149454 -0.061572 0.037421 0.036076 -0.016847 -0.017772 0.160221 0.169558 0.040976 0.049105 0.068755 0.490860 -0.057706 -0.186038 0.024443 0.056886 -0.122484 0.00000 -1.86652615e+00 1.26643852e-01 -3.01672479e-01 2.12307989e+02 -2.94489908e+01 1.61161536e+02 -6.04494042e+00 -2.38028313e+01 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