Gaussian 09 GINC-KIMIK2133 CBGUSER 000035270 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.56849999999986 0 1 AuxInfo=1/0/N:14,19,12,10,9,11,13,16,17,15,18,1,2,3,8,7,5,6,4/E:(12,13,14)/CRV:8.3,9.3,10.3,16.2,17.2,18.2/rA:36ClClClSN2N2N2NCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s11;s12;s4s5s6;s5s7;s6s7s8;s1s2s3s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15865.inp" -scrdir="/scratch/" chk=000035270.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035270 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 35 35 35 32 14 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 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 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 1.0078250 3 3 3 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 19 19 19 18 18 18 13 15 15 16 15 17 16 17 17 19 33 10 11 20 21 12 22 23 13 24 25 14 26 27 28 29 30 31 32 18 34 35 36 1.8106 1.8085 1.8099 1.8156 1.7895 1.3387 1.3427 1.3387 1.3426 1.3429 1.3427 1.4119 1.4294 1.0132 1.5304 1.5319 1.0968 1.0967 1.5302 1.0972 1.0972 1.5263 1.0974 1.0974 1.5208 1.0965 1.0966 1.0955 1.0955 1.0944 1.0946 1.0944 1.4908 1.0949 1.0945 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 15 15 16 17 17 19 10 10 10 11 11 20 9 9 9 12 12 22 9 9 9 13 13 24 10 10 10 14 14 26 4 4 4 11 11 28 12 12 12 30 30 31 4 4 5 5 5 7 6 6 7 1 1 1 2 2 3 8 8 8 34 34 35 4 5 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 17 17 19 33 33 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 5 6 6 7 18 18 7 8 8 2 3 16 3 16 16 34 35 36 35 36 36 101.4271 113.0244 113.0269 113.3658 122.8493 117.018 120.1326 111.2389 109.5447 109.4125 109.7383 109.6271 107.19 113.3443 109.1121 109.4015 108.9403 109.0888 106.741 110.9384 109.1239 109.1893 110.155 109.9669 107.3895 113.5528 109.3061 109.3246 108.9708 108.6456 106.8208 110.6885 109.2328 109.2419 109.5619 109.5773 108.502 110.8526 110.8896 110.3494 108.2974 108.1859 108.1691 116.3375 116.3432 127.3193 126.6286 116.6827 116.6887 126.6351 116.6743 116.6906 105.5669 107.8714 110.8325 105.7781 115.739 110.6127 111.262 109.8291 111.2622 107.668 109.0168 107.6689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 16 16 15 15 17 17 15 15 17 17 16 16 19 19 33 33 17 17 17 33 33 33 11 11 11 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 5 5 5 7 7 7 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 16 16 16 16 16 16 13 13 13 15 15 15 15 16 16 15 15 17 17 16 16 17 17 17 17 17 17 19 19 19 19 19 19 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 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 11 28 29 5 6 4 6 7 18 4 5 7 8 5 18 6 8 6 7 6 7 34 35 36 34 35 36 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 4 28 29 4 28 29 4 28 29 30 31 32 30 31 32 30 31 32 1 2 3 1 2 3 -179.9995 -59.2816 59.2577 -0.0034 -179.9864 -179.9666 0.0142 -0.0127 179.9592 179.962 -0.0188 0.0229 179.9828 0.0162 -179.9557 -0.0219 -179.9817 179.9501 -0.086 0.0444 -179.9916 -60.8762 -179.9877 60.8997 119.0266 -0.0849 -119.1975 -179.0222 -57.4417 58.9971 59.4804 -178.9391 -62.5003 -57.753 63.8275 -179.7337 178.5584 -59.898 57.2062 -60.0572 61.4864 178.5906 57.4148 178.9584 -63.9374 177.0554 -61.0428 55.5583 55.3786 177.2804 -66.1185 -60.7897 61.1121 177.7132 179.7373 59.2152 -59.7194 58.8003 -61.7218 179.3436 -59.3686 -179.8907 61.1747 60.0667 -60.2626 179.9006 -62.0214 177.6493 57.8125 -178.0578 61.6129 -58.2239 -119.9728 0.1735 120.428 60.0019 -179.8518 -59.5972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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 36 36 36 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= 13530 NPrTT= 64707 LenC2= 10322 LenP2D= 30205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.24D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00232 0.00336 0.00361 0.00377 0.00489 0.00636 0.00887 0.01302 0.01392 0.01535 0.01660 0.02301 0.02448 0.02466 0.02493 0.03473 0.03499 0.03549 0.03679 0.04302 0.04614 0.04813 0.04824 0.04866 0.04884 0.05302 0.05544 0.05613 0.07573 0.07783 0.08102 0.08351 0.08383 0.08415 0.10192 0.10975 0.11913 0.12200 0.12249 0.12264 0.12292 0.13572 0.15310 0.15913 0.16000 0.16003 0.16011 0.16028 0.16086 0.17917 0.21427 0.21563 0.21906 0.21922 0.22008 0.22107 0.23493 0.24961 0.24999 0.25000 0.25005 0.25033 0.25110 0.25286 0.25346 0.25512 0.26653 0.27496 0.28910 0.29337 0.29358 0.29727 0.29952 0.31289 0.33054 0.33955 0.33970 0.33989 0.34000 0.34022 0.34047 0.34064 0.34076 0.34144 0.34173 0.34252 0.34268 0.34298 0.34312 0.34317 0.35965 0.37773 0.40540 0.44138 0.45488 0.52523 0.54441 0.55485 0.57236 0.57868 0.61996 RFO step: Lambda=-1.03390333D-07. 1 2 3 0.00224037 0.00000309 0.00000000 0.00000251 0.00000004 0.00000004 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 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 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 3.53050 3.48762 3.52954 3.60005 3.40393 2.60988 2.56093 2.55973 2.61014 2.56085 2.60923 2.57380 2.77496 1.92915 2.92082 2.92703 2.09678 2.09683 2.92170 2.09747 2.09786 2.90346 2.09439 2.09384 2.91769 2.09591 2.09611 2.08135 2.08074 2.09095 2.09089 2.08905 2.90441 2.08601 2.08190 2.08601 1.76419 1.99216 2.00619 1.99355 2.15348 2.01968 2.11003 1.96747 1.90777 1.90816 1.90849 1.91127 1.85743 1.97368 1.90970 1.90892 1.90670 1.90560 1.85551 1.94020 1.90552 1.90928 1.92134 1.91992 1.86602 1.97015 1.90464 1.90607 1.91248 1.91215 1.85477 1.89890 1.86954 1.87216 1.96128 1.96367 1.89390 1.93728 1.93716 1.94588 1.87804 1.88141 1.88131 2.06909 2.02655 2.18755 2.21295 2.05951 2.01073 2.17397 2.04460 2.06461 1.89453 1.89640 1.90350 1.89457 1.96876 1.90487 1.93748 1.89662 1.93739 1.90709 1.87797 1.90696 3.12156 -1.03747 0.99298 -0.01825 3.12426 -3.13848 0.00210 -0.00283 3.13746 3.14093 0.00032 -0.00246 3.13809 0.00099 -3.13933 0.00187 -3.13866 -3.14002 0.00059 0.00046 3.14107 -1.04635 3.13911 1.04160 2.09641 -0.00132 -2.09883 3.11848 -1.03513 0.99087 0.99220 3.12177 -1.13541 -1.03459 1.09498 3.12098 3.12861 -1.03159 1.00488 -1.02870 1.09429 3.13075 1.00025 3.12324 -1.12348 3.13940 -1.01283 1.00786 1.00815 3.13910 -1.12339 -1.01431 1.11664 3.13733 3.10532 1.03805 -1.10587 0.99159 -1.07568 3.06359 -1.06035 -3.12762 1.01165 1.04573 -1.04203 -3.13964 -1.08081 3.11462 1.01701 -3.10933 1.08609 -1.01151 -2.10316 0.00325 2.11065 1.03728 -3.13950 -1.03209 -0.00001 0.00003 0.00000 -0.00006 0.00001 -0.00004 -0.00001 0.00003 0.00009 -0.00007 0.00011 -0.00002 0.00003 0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00006 -0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00003 -0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00009 0.00026 0.00008 -0.00040 0.00003 -0.00004 0.00005 0.00008 0.00009 -0.00006 0.00014 -0.00005 0.00000 0.00004 0.00004 0.00000 0.00003 0.00003 -0.00001 0.00003 0.00003 0.00010 0.00003 0.00003 0.00005 0.00003 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 0.00012 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00004 0.00005 0.00009 -0.00012 0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00007 0.00004 -0.00005 -0.00005 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00024 0.00019 -0.00011 -0.00014 -0.00015 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00007 -0.00012 0.00006 -0.00002 0.00012 -0.00010 -0.00006 -0.00002 0.00008 0.00001 -0.00007 0.00000 0.00001 0.00006 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00008 0.00002 -0.00006 -0.00005 -0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00003 0.00002 0.00003 0.00001 -0.00002 0.00006 -0.00004 -0.00003 0.00003 -0.00005 -0.00006 0.00001 -0.00003 0.00005 0.00006 0.00001 -0.00003 0.00002 -0.00002 -0.00006 0.00013 0.00012 0.00010 0.00010 0.00010 0.00007 0.00012 0.00012 0.00009 -0.00035 -0.00037 -0.00031 -0.00032 -0.00033 -0.00027 -0.00035 -0.00037 -0.00031 -0.00041 -0.00041 -0.00042 -0.00039 -0.00039 -0.00040 -0.00040 -0.00039 -0.00040 -0.00008 -0.00031 0.00007 -0.00013 -0.00035 0.00003 -0.00007 -0.00030 0.00009 -0.00006 -0.00003 -0.00004 -0.00008 -0.00004 -0.00006 -0.00007 -0.00003 -0.00005 -0.00012 -0.00006 -0.00002 -0.00013 -0.00007 -0.00003 -0.00003 -0.00005 -0.00003 -0.00004 0.00001 -0.00002 -0.00005 0.00001 0.00010 -0.00005 0.00004 -0.00005 0.00003 -0.00001 -0.00004 -0.00011 -0.00002 -0.00001 -0.00006 -0.00002 -0.00002 0.00004 0.00000 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 -0.00004 -0.00002 0.00016 -0.00008 -0.00005 -0.00010 0.00000 0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00004 0.00006 -0.00003 -0.00002 0.00001 0.00001 -0.00004 0.00013 -0.00005 0.00004 0.00002 -0.00009 -0.00006 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00008 0.00000 -0.00005 0.00003 0.00007 0.00002 -0.00001 -0.00001 -0.00001 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-0.00036 -0.00046 -0.00031 -0.00028 -0.00039 -0.00136 -0.00131 -0.00132 -0.00131 -0.00126 -0.00127 -0.00137 -0.00132 -0.00133 -0.00043 -0.00041 -0.00043 -0.00042 -0.00041 -0.00042 -0.00039 -0.00037 -0.00039 -0.00148 -0.00167 -0.00139 -0.00155 -0.00175 -0.00147 -0.00138 -0.00158 -0.00130 0.00000 0.00003 0.00002 -0.00005 -0.00002 -0.00003 0.00001 0.00004 0.00003 -0.00062 -0.00062 -0.00061 -0.00076 -0.00076 -0.00075 3.53056 3.48783 3.52959 3.59961 3.40397 2.60981 2.56093 2.55982 2.61032 2.56074 2.60941 2.57370 2.77499 1.92917 2.92082 2.92692 2.09679 2.09685 2.92164 2.09748 2.09787 2.90360 2.09441 2.09384 2.91769 2.09592 2.09612 2.08138 2.08075 2.09095 2.09090 2.08904 2.90454 2.08601 2.08186 2.08601 1.76435 1.99209 2.00610 1.99350 2.15356 2.01962 2.11000 1.96749 1.90780 1.90814 1.90848 1.91131 1.85737 1.97374 1.90965 1.90889 1.90671 1.90565 1.85546 1.94033 1.90553 1.90936 1.92131 1.91978 1.86596 1.97013 1.90470 1.90609 1.91247 1.91214 1.85472 1.89882 1.86978 1.87230 1.96120 1.96360 1.89378 1.93726 1.93712 1.94591 1.87804 1.88142 1.88132 2.06911 2.02641 2.18766 2.21309 2.05949 2.01061 2.17394 2.04461 2.06463 1.89446 1.89633 1.90359 1.89454 1.96880 1.90490 1.93743 1.89660 1.93730 1.90720 1.87791 1.90707 3.12100 -1.03803 0.99246 -0.01921 3.12385 -3.13812 0.00186 -0.00271 3.13742 3.14077 0.00075 -0.00299 3.13864 0.00079 -3.13938 0.00229 -3.13934 -3.14058 0.00105 0.00005 -3.14151 -1.04628 3.13909 1.04150 2.09632 -0.00149 -2.09908 3.11813 -1.03546 0.99044 0.99182 3.12142 -1.13587 -1.03490 1.09470 3.12059 3.12725 -1.03290 1.00356 -1.03001 1.09303 3.12948 0.99888 3.12192 -1.12481 3.13897 -1.01325 1.00743 1.00773 3.13869 -1.12382 -1.01470 1.11626 3.13694 3.10385 1.03638 -1.10726 0.99004 -1.07743 3.06211 -1.06173 -3.12920 1.01035 1.04573 -1.04200 -3.13962 -1.08086 3.11460 1.01698 -3.10932 1.08614 -1.01148 -2.10378 0.00263 2.11004 1.03652 -3.14026 -1.03284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000018 0.008271 0.002240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.598554e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 19 19 19 18 18 18 13 15 15 16 15 17 16 17 17 19 33 10 11 20 21 12 22 23 13 24 25 14 26 27 28 29 30 31 32 18 34 35 36 1.8683 1.8456 1.8678 1.9051 1.8013 1.3811 1.3552 1.3546 1.3812 1.3551 1.3807 1.362 1.4684 1.0209 1.5456 1.5489 1.1096 1.1096 1.5461 1.1099 1.1101 1.5364 1.1083 1.108 1.544 1.1091 1.1092 1.1014 1.1011 1.1065 1.1065 1.1055 1.5369 1.1039 1.1017 1.1039 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 15 15 16 17 17 19 10 10 10 11 11 20 9 9 9 12 12 22 9 9 9 13 13 24 10 10 10 14 14 26 4 4 4 11 11 28 12 12 12 30 30 31 4 4 5 5 5 7 6 6 7 1 1 1 2 2 3 8 8 8 34 34 35 4 5 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 17 17 19 33 33 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 5 6 6 7 18 18 7 8 8 2 3 16 3 16 16 34 35 36 35 36 36 101.0805 114.1423 114.9461 114.2218 123.3852 115.7191 120.8957 112.7279 109.307 109.3295 109.3484 109.5076 106.423 113.0837 109.4175 109.3729 109.2456 109.183 106.3129 111.1653 109.1783 109.3938 110.0847 110.0034 106.9151 112.8812 109.128 109.2096 109.5769 109.5578 106.2705 108.7991 107.1167 107.2669 112.3729 112.5098 108.5127 110.9979 110.9909 111.4907 107.604 107.7968 107.7909 118.5499 116.1127 125.3374 126.7928 118.0011 115.2061 124.5594 117.1471 118.2935 108.5487 108.6555 109.0623 108.551 112.8018 109.1409 111.0096 108.6681 111.0043 109.2685 107.5995 109.261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 16 16 15 15 17 17 15 15 17 17 16 16 19 19 33 33 17 17 17 33 33 33 11 11 11 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 5 5 5 7 7 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 16 16 16 16 16 13 13 13 15 15 15 15 16 16 15 15 17 17 16 16 17 17 17 17 17 17 19 19 19 19 19 19 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 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 11 28 29 5 6 4 6 7 18 4 5 7 8 5 18 6 8 6 7 6 7 34 35 36 34 35 36 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 4 28 29 4 28 29 4 28 29 30 31 32 30 31 32 30 31 32 1 2 3 1 2 178.8522 -59.4425 56.8933 -1.0457 179.0069 -179.8219 0.1202 -0.1622 179.7632 179.9618 0.0185 -0.1408 179.7991 0.057 -179.8702 0.107 -179.8322 -179.9099 0.0339 0.0265 -180.0297 -59.9513 179.8577 59.6793 120.1154 -0.0755 -120.254 178.6759 -59.3085 56.7727 56.8488 178.8645 -65.0543 -59.2778 62.7378 178.8191 179.2561 -59.1057 57.5753 -58.9403 62.6979 179.379 57.3102 178.9484 -64.3705 179.8746 -58.0311 57.7462 57.7627 179.857 -64.3658 -58.1158 63.9785 179.7558 177.9219 59.4759 -63.3615 56.814 -61.6321 175.5306 -60.7534 -179.1994 57.9632 59.9158 -59.7039 -179.888 -61.9259 178.4544 58.2703 -178.1516 62.2286 -57.9554 -120.5022 0.186 120.9316 59.4317 -179.8801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.56849999999986 AuxInfo=1/0/N:14,19,12,10,9,11,13,16,17,15,18,1,2,3,8,7,5,6,4/E:(12,13,14)/CRV:8.3,9.3,10.3,16.2,17.2,18.2/rA:36ClClClSN2N2N2NCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s11;s12;s4s5s6;s5s7;s6s7s8;s1s2s3s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882106 0.000000 2.926681 2.885565 0.000000 6.256540 5.213542 6.257884 0.000000 3.718407 2.910972 3.718301 2.668344 0.000000 5.103984 5.217972 5.099039 2.668421 2.399476 0.000000 3.125523 4.036450 3.116261 4.461452 2.399532 2.399389 0.000000 5.223384 6.328934 5.213078 5.012008 4.092888 2.344792 2.345103 0.000000 7.899404 5.640089 7.905277 4.142968 5.118401 6.566376 7.515729 8.837241 0.000000 9.400238 7.137020 9.418068 5.278865 6.594035 7.849976 8.980551 10.166532 1.530427 0.000000 7.551170 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7.101674 9.231608 2.527383 3.097342 3.155725 2.570845 0.000000 8.092293 6.388124 8.442371 2.983191 4.882086 5.587417 7.114183 7.905744 2.183258 2.801269 1.108013 4.252562 2.180152 5.268867 4.525654 6.217661 6.780714 7.051071 9.242277 3.097621 2.544141 2.583773 3.106548 1.780624 0.000000 10.347044 7.616562 10.030809 6.930926 7.747013 9.333360 10.144770 11.563398 2.805343 2.178151 4.240846 1.109105 5.235897 2.182095 8.045099 8.918364 10.274059 9.073674 12.721315 2.567154 3.146396 3.093485 2.530977 4.417973 4.778611 0.000000 10.022860 7.529204 10.233910 6.961572 7.726608 9.356058 10.131428 11.584026 2.804432 2.179289 4.254604 1.109212 5.239447 2.181929 8.054503 8.890083 10.283911 9.016063 12.733076 3.113075 2.587299 2.535718 3.093931 4.782577 4.457913 1.774774 0.000000 6.144797 3.972666 5.667504 2.465253 2.759477 4.286451 5.095722 6.430276 2.820317 4.269041 2.204997 5.287009 1.101404 6.695880 2.995590 4.008659 5.142084 4.641345 7.574427 2.596748 3.126044 4.806131 4.472348 2.563510 3.113335 5.163882 5.453398 0.000000 5.625165 3.894414 6.070243 2.467166 2.708099 4.278005 5.061505 6.421121 2.853073 4.284474 2.206444 5.327300 1.101082 6.722823 2.974293 3.959944 5.124324 4.578133 7.560420 3.193353 2.622640 4.464014 4.813540 3.114212 2.541011 5.513704 5.209893 1.787622 0.000000 12.428323 9.873584 12.209658 8.037250 9.502119 10.665193 11.901719 12.987323 4.282749 2.842669 5.304918 2.198293 6.689639 1.106481 9.492331 10.783520 11.789481 11.175293 14.275013 4.470878 4.818804 3.163512 2.617008 5.187454 5.479252 2.547320 3.108408 6.863708 7.108260 0.000000 12.157081 9.805442 12.377226 8.060764 9.483459 10.682370 11.888285 13.003108 4.280220 2.840894 5.313082 2.198183 6.690046 1.106453 9.497787 10.758289 11.795619 11.127212 14.283090 4.806002 4.470300 2.613123 3.164627 5.499946 5.196681 3.108457 2.548946 7.083534 6.871762 1.785796 0.000000 12.483314 9.877797 12.449580 8.897558 9.982371 11.441214 12.404272 13.728531 4.776967 3.538450 6.092024 2.203752 7.320935 1.105477 10.183170 11.190904 12.462229 11.368228 14.939952 4.926637 4.943855 3.816796 3.818760 6.254423 6.261900 2.530735 2.528510 7.469158 7.507160 1.787203 1.787114 0.000000 6.153916 7.139792 6.153611 4.995560 4.631836 2.454795 3.257202 1.020860 9.113826 10.362171 7.785923 11.683555 6.587782 12.936678 3.797503 4.322477 2.025819 5.678301 2.176687 9.231615 9.253604 10.442950 10.402687 7.848807 7.882053 11.764085 11.799162 6.700646 6.701135 13.010972 13.039880 13.858447 0.000000 4.564696 6.622885 5.113512 6.707677 5.130609 4.112779 2.829151 2.130063 10.301137 11.721561 9.233277 12.847923 7.806582 14.244012 5.043969 4.126382 2.830697 4.838076 1.103868 10.336562 10.172855 11.850709 11.977694 9.558343 9.394235 12.868985 12.749308 7.798041 7.571889 14.494298 14.385176 15.046693 2.905093 0.000000 6.234347 7.935341 6.224909 7.116671 6.052011 4.435809 3.899359 2.098979 11.039813 12.387748 9.830220 13.617290 8.496431 14.951275 5.634707 5.244612 3.371106 6.181643 1.101695 11.064123 11.072920 12.520750 12.495449 9.969731 9.990039 13.626882 13.648936 8.475553 8.468362 15.081110 15.098489 15.816311 2.351259 1.798580 0.000000 5.121901 6.616714 4.553207 6.704287 5.124869 4.110840 2.826016 2.129999 10.280743 11.709610 9.227059 12.820677 7.793888 14.224800 5.039905 4.121518 2.828916 4.834166 1.103871 10.153403 10.297950 11.980204 11.842717 9.392773 9.562686 12.709905 12.836213 7.572948 7.761390 14.372941 14.483208 15.018571 2.905685 1.781552 1.798498 0.000000 0.3645126 0.1045053 0.0859854 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 64707 LenC2= 10180 LenP2D= 29744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.57D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2424.97869328985 -2424.40987456832 0.568818721531 -2425.23684269625 -0.826968127934 -2425.29056622887 -0.053723532612 -2425.38168505596 -0.091118827091 -2425.39034703224 -0.008661976280 -2425.39173048467 -0.001383452432 -2425.39214402862 -0.000413543953 -2425.39221150279 -0.000067474172 -2425.39221942365 -0.000007920857 -2425.39222627767 -0.000006854023 -2425.39222453767 0.000001740005 -2425.39222711165 -0.000002573978 -2425.39222710225 0.000000009392 -2425.39222717758 -0.000000075330 -2425.39222718467 -0.000000007081 -2425.39222718483 -0.000000000164 -2425.39222718489 -0.000000000056 -2425.39222718483 0.000000000051 -2425.39222718 19 2.418594101612e+03 -9.658198813600e+03 2.851060168959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 4160749568 MDV= 3619440899 LenX= 3619440899 LenY= 3619374922 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86513379e-01 -8.68216708e-01 -2.08394385e-04 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 17 17 17 16 7 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 1 0.016070831 0.002377518 -0.023758945 -0.025536222 0.001752737 0.000492038 0.016350709 0.002739867 0.023573112 0.009420874 -0.027989862 -0.000087562 -0.000685168 0.022341497 0.000001411 -0.010556107 -0.015410618 0.000012641 0.005865031 0.024869329 -0.000092220 -0.044343387 0.010790416 0.000279070 -0.002057036 -0.004114771 0.000044013 -0.001206198 0.003219115 -0.000308650 0.002590903 -0.001483507 0.000103561 0.002856461 0.001257472 -0.000032969 -0.014888766 0.018686687 0.000406344 -0.002790124 -0.000060670 0.000302792 -0.028876420 -0.027783576 0.000146844 -0.003143018 0.004108718 -0.000221089 0.064930638 -0.044519780 -0.000380922 0.000531303 0.018191814 0.000001969 0.016569569 0.005971665 -0.000077792 0.001593617 0.005037342 0.005822348 0.001549961 0.005313446 -0.005713415 -0.001289131 -0.005242436 -0.006168723 -0.001459770 -0.005401354 0.005882178 -0.001345097 -0.004824864 0.004925297 -0.001659614 -0.004632418 -0.005003096 0.002167092 0.005234981 0.005983215 0.003173286 0.005512694 -0.005354481 0.003281629 0.003470959 0.002116188 0.003172658 0.003423829 -0.002128631 -0.003112228 -0.004909199 0.005171250 -0.002241194 -0.004344845 -0.005780545 -0.006233139 0.004238442 -0.000116968 -0.005279527 -0.005279505 0.000028433 0.001885259 0.006401742 -0.003416868 0.002778709 -0.005316193 -0.000018330 0.001913616 0.006373327 0.003368504 0.064930638 0.012471951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2425.41185768685 -2425.41194620022 -0.000088513364 -2425.41196000603 -0.000013805816 -2425.41195763503 0.000002371002 -2425.41196089721 -0.000003262177 -2425.41196082308 0.000000074128 -2425.41196092330 -0.000000100219 -2425.41196092736 -0.000000004066 -2425.41196092747 -0.000000000109 -2425.41196092755 -0.000000000081 -2425.41196092751 0.000000000045 -2425.41196093 11 2.417362438024e+03 -9.583230561189e+03 2.814514966801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 4160749568 MDV= 3619440899 LenX= 3619440899 LenY= 3619374922 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719915 -100.718575 -100.718523 -88.104543 -14.051014 -14.024477 -14.023292 -14.023107 -10.081044 -10.030798 -10.016586 -10.015127 -9.943746 -9.928994 -9.904516 -9.896429 -9.890931 -9.890555 -9.880776 -9.198650 -9.197191 -9.197134 -7.705911 -7.025555 -7.023987 -7.023932 -7.010332 -7.009809 -7.008970 -7.008914 -7.008535 -7.008482 -5.728987 -5.723287 -5.716151 -0.971385 -0.897983 -0.867920 -0.837367 -0.823430 -0.759866 -0.758450 -0.748470 -0.721436 -0.690604 -0.672355 -0.659707 -0.634500 -0.591326 -0.575092 -0.549303 -0.534865 -0.523672 -0.515432 -0.499883 -0.446289 -0.445223 -0.439007 -0.434558 -0.422405 -0.413306 -0.406102 -0.401899 -0.393786 -0.384184 -0.371029 -0.363961 -0.356785 -0.344572 -0.331106 -0.328889 -0.324061 -0.316659 -0.313513 -0.298710 -0.296644 -0.296471 -0.290615 -0.286734 -0.286266 -0.277670 -0.275806 -0.273893 -0.271102 -0.260929 -0.232027 -0.227756 -0.227014 -0.216121 -0.108949 -0.086653 -0.068649 -0.041643 -0.018244 -0.004578 0.027485 0.048921 0.059429 0.083224 0.085521 0.089360 0.102577 0.109387 0.110018 0.136416 0.139445 0.139880 0.147342 0.153554 0.161450 0.167125 0.168333 0.171820 0.177634 0.180933 0.182648 0.187581 0.188692 0.201611 0.206715 0.209676 0.212779 0.228936 0.238292 0.243276 0.246327 0.250646 0.256387 0.261416 0.276869 0.279479 0.287286 0.288276 0.293093 0.302481 0.308221 0.316711 0.317751 0.325153 0.329559 0.338802 0.342251 0.346782 0.365044 0.366115 0.381266 0.389721 0.399682 0.401805 0.414598 0.427719 0.431028 0.444251 0.453557 0.465200 0.472390 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-0.05570 -0.20899 -0.35621 0.28541 0.48431 -0.23927 -0.14372 0.01751 -0.36780 1.87891 -0.67341 0.10905 -0.54727 0.25446 -0.05042 0.49295 0.01950 0.21648 0.40270 0.08198 0.10962 -0.01018 0.14074 0.03982 0.28383 0.07276 0.42784 0.24604 0.21645 0.30183 -0.00504 0.00015 0.00775 0.00673 0.00106 -0.00893 -0.00776 -0.00350 0.00264 -0.00268 -0.00666 -0.00160 -0.02735 -0.00076 0.00628 0.01280 -0.01254 0.00771 -0.04491 -0.00314 -0.00472 -0.18250 -0.00679 -0.00259 0.00130 0.00069 0.00024 0.04066 0.03622 -0.02722 0.01594 -0.00555 -0.00032 0.00122 0.00272 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|36 H 1S|2S 0.74387 1.22396 0.97490 1.01114 1.09514 0.91237 1.79726 1.80169 1.78752 0.22781 0.22742 0.22886 0.85282 0.90973 0.72586 0.82672 0.92715 0.62832 0.74387 1.22396 0.97503 1.01050 1.09888 0.90228 1.78491 1.79856 1.80310 0.22903 0.22747 0.22715 0.69298 0.87241 0.92951 0.56491 0.85358 0.93773 0.74387 1.22396 0.97490 1.01114 1.09515 0.91228 1.79743 1.80137 1.78767 0.22779 0.22745 0.22884 0.85507 0.90561 0.72788 0.82988 0.92100 0.63080 0.74108 1.22729 0.97863 1.00665 1.08975 0.84853 1.78862 1.79695 1.80915 0.21183 0.21095 0.20929 0.58074 0.68289 0.83498 0.27132 0.55174 0.88260 1.15973 0.83027 0.88687 0.73851 1.07398 0.97429 0.88930 0.13972 -0.02755 0.30401 1.15969 0.83037 0.88314 0.72893 0.90493 1.13614 0.90538 -0.13477 0.29567 0.30000 1.15970 0.83032 0.88544 0.73323 1.09656 0.94813 0.90171 0.18731 -0.02856 0.30192 1.15910 0.83123 0.82336 0.69996 0.95446 0.98769 1.18056 0.06990 0.16826 0.45584 1.17431 0.81423 0.72432 0.62044 0.85780 0.87297 0.92000 0.05462 0.12914 0.19264 1.17432 0.81424 0.72510 0.61310 0.85538 0.87843 0.91608 0.04633 0.13001 0.19465 1.17428 0.81422 0.72114 0.62930 0.84143 0.88935 0.93010 0.02845 0.14461 0.17508 1.17431 0.81428 0.72446 0.60808 0.85411 0.87776 0.91756 0.04466 0.14402 0.19573 1.17438 0.81411 0.72381 0.78334 0.83162 0.82802 0.96613 0.08324 0.12472 0.33922 1.17426 0.81436 0.72492 0.68482 0.87236 0.91047 0.91649 0.14794 0.21735 0.23115 1.17445 0.81416 0.77625 0.50945 0.89897 0.87213 0.76977 0.06293 0.22779 0.23611 1.17441 0.81417 0.77973 0.25672 0.88278 0.88547 0.77604 0.18700 -0.27363 0.21668 1.17440 0.81429 0.78474 0.22997 0.87806 0.87802 0.78689 0.05122 0.17197 0.18378 1.17484 0.81359 0.70006 1.15959 0.75440 0.87950 0.74945 0.18363 0.17748 0.16371 1.17425 0.81443 0.73569 0.68936 0.77516 0.94067 0.97153 0.09621 0.17336 0.23041 0.51296 0.29364 0.51293 0.29266 0.51329 0.29733 0.51322 0.29864 0.51187 0.27690 0.51199 0.27518 0.51399 0.29016 0.51395 0.29006 0.50883 0.20856 0.50839 0.20654 0.51084 0.27907 0.51083 0.27902 0.51124 0.27161 0.48805 0.17330 0.50829 0.23514 0.51175 0.27233 0.50828 0.23516 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl S N 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 H 0.097444 0.124142 0.097910 0.277009 0.030867 -0.009484 -0.015750 -0.330342 -0.360466 -0.347628 -0.347961 -0.354972 -0.668590 -0.694124 -0.342013 0.300630 0.046661 -0.756247 -0.601079 0.193403 0.194404 0.189380 0.188139 0.211222 0.212836 0.195848 0.195994 0.282604 0.285071 0.210091 0.210147 0.217154 0.338653 0.256571 0.215913 0.256561 0.00000 2.06601127e-01 -1.04193033e+00 3.56977560e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5251 -2.6483 0.0907 2.7014 -114.8762 -147.7509 -142.1411 -17.0878 0.3614 -0.0854 20.0466 -12.8282 -7.2184 -17.0878 0.3614 -0.0854 44.3850 -153.7771 7.7496 -3.5368 -130.1206 4.6699 -26.1597 -40.3050 3.5566 -0.1400 -11849.1406 -3221.9812 -522.8954 -900.3393 15.0092 -599.6930 15.0001 9.3839 17.5248 -2469.6499 -2164.2763 -624.4947 0.5793 5.7547 -119.6926 0 -2425.4119609 5.362E-9 3.629E-5 14.9041435,-9.5374556,-5.366688,-12.7043595,0.2687242,-0.0635107 C01 [X(C11H17Cl3N4S1)] 0.2066011 -1.0419303 0.0356978 @ -0.000003015 0.000021153 0.000025433 -0.000017748 0.000029874 0.000007894 -0.000003386 0.000003179 0.000005624 -0.000043197 0.000054450 -0.000016557 -0.000015288 0.000001045 -0.000005735 -0.000072994 -0.000095310 -0.000032910 -0.000024271 0.000186869 -0.000037573 -0.000051612 0.000032733 -0.000024905 0.000009600 -0.000055107 0.000002667 -0.000007909 0.000017970 0.000001801 -0.000054363 0.000040471 -0.000001916 0.000002440 -0.000014643 0.000003322 0.000064615 -0.000064255 0.000011879 -0.000004749 0.000005724 0.000002114 0.000022596 0.000082956 0.000000435 0.000035663 -0.000143919 0.000019613 0.000072480 -0.000072656 0.000077049 0.000018581 -0.000011261 0.000002876 0.000099465 -0.000014645 -0.000008910 -0.000002182 -0.000004259 -0.000000160 0.000001062 0.000007354 0.000009100 0.000001881 0.000002189 0.000001778 0.000002379 -0.000004453 -0.000010061 0.000010588 -0.000007442 -0.000009764 0.000007615 0.000002369 -0.000002216 -0.000003942 -0.000006382 -0.000000203 0.000000698 -0.000005152 0.000013492 -0.000008577 0.000007542 -0.000008089 -0.000001553 0.000001469 0.000003435 0.000006137 -0.000005387 -0.000004780 0.000004829 0.000002941 0.000003449 0.000005375 -0.000013429 0.000006747 0.000012216 -0.000005787 -0.000017192 -0.000016269 0.000008821 0.000004975 -0.000026524 0.000012997 -0.000010008 -0.000020640 0.000001982 -0.000012704 326.56849999999986 AuxInfo=1/0/N:14,19,12,10,9,11,13,16,17,15,18,1,2,3,8,7,5,6,4/E:(12,13,14)/CRV:8.3,9.3,10.3,16.2,17.2,18.2/rA:36ClClClSN2N2N2NCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s11;s12;s4s5s6;s5s7;s6s7s8;s1s2s3s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035270 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H17Cl3N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.56849999999986 0 1 AuxInfo=1/0/N:14,19,12,10,9,11,13,16,17,15,18,1,2,3,8,7,5,6,4/E:(12,13,14)/CRV:8.3,9.3,10.3,16.2,17.2,18.2/rA:36ClClClSN2N2N2NCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s11;s12;s4s5s6;s5s7;s6s7s8;s1s2s3s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16925.inp" -scrdir="/scratch/" chk=000035270-Freq.chk nprocshared=8 mem=31GB #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 000035270 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 35 35 35 32 14 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 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 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 1.0078250 3 3 3 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000252 0.000076 0.083868 0.027758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.306194e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1925.9411716521 256 572 256 89 89 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.56849999999986 AuxInfo=1/0/N:14,19,12,10,9,11,13,16,17,15,18,1,2,3,8,7,5,6,4/E:(12,13,14)/CRV:8.3,9.3,10.3,16.2,17.2,18.2/rA:36ClClClSN2N2N2NCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s11;s12;s4s5s6;s5s7;s6s7s8;s1s2s3s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.014998 0.000000 3.035012 3.014629 0.000000 6.400005 5.312591 6.410898 0.000000 3.800234 2.932217 3.804640 2.744070 0.000000 5.168013 5.273579 5.174107 2.688354 2.430279 0.000000 3.136997 4.071234 3.135399 4.538477 2.423372 2.444973 0.000000 5.225055 6.365294 5.223119 5.027343 4.100764 2.340839 2.354615 0.000000 8.208409 5.843680 8.188132 4.229327 5.273031 6.679160 7.691477 8.953334 0.000000 9.720725 7.358249 9.719502 5.378192 6.763055 7.973038 9.167988 10.290210 1.545630 0.000000 7.767113 5.774663 7.776295 2.806496 4.434505 5.404511 6.764708 7.731291 1.548917 2.576437 0.000000 10.414017 7.857235 10.380664 6.752544 7.785041 9.255417 10.207875 11.532201 2.579395 1.546099 3.961151 0.000000 6.306129 4.451277 6.300669 1.905066 2.902794 4.142374 5.261448 6.408414 2.545256 3.932513 1.536447 5.124595 0.000000 11.922754 9.399352 11.907507 7.950812 9.226609 10.544396 11.647578 12.855546 3.958061 2.574997 5.151332 1.543972 6.469128 0.000000 4.859523 4.308062 4.866653 1.801284 1.381086 1.354552 2.737286 3.546771 5.407081 6.765105 4.233678 7.985993 2.862326 9.321146 0.000000 2.779965 2.822573 2.780871 3.970533 1.355184 2.722008 1.355142 3.549366 6.547209 8.060512 5.782351 9.008648 4.247405 10.480813 2.296722 0.000000 4.386887 5.114146 4.388467 3.960826 2.738798 1.381224 1.380742 1.361995 7.686629 9.068568 6.539750 10.260299 5.150369 11.618502 2.306684 2.297428 0.000000 1.868260 1.845569 1.867754 5.223627 2.480824 4.258778 2.443898 4.798471 6.985922 8.530483 6.532990 9.256441 5.031330 10.781742 3.718678 1.536950 3.695677 0.000000 5.190219 6.839008 5.181980 6.402605 5.064583 3.724165 2.824502 1.468444 10.168176 11.560418 9.030792 12.736595 7.638271 14.107283 4.798885 4.177560 2.492475 5.080010 0.000000 8.122403 5.512683 7.742922 4.525822 5.225224 6.801046 7.616137 9.006457 1.109566 2.180402 2.183823 2.798978 2.776390 4.241671 5.507174 6.429080 7.716997 6.743722 10.160406 0.000000 7.707976 5.404179 8.009202 4.546632 5.185689 6.810995 7.588074 9.013875 1.109593 2.180714 2.185905 2.818418 2.765818 4.253328 5.502418 6.383589 7.713200 6.668876 10.159041 1.777217 0.000000 9.974716 7.840832 10.257463 5.482657 7.065434 8.105340 9.430086 10.428022 2.182107 1.109935 2.815249 2.180292 4.230470 2.800508 6.957047 8.377648 9.248630 8.928850 11.730815 3.096681 2.528846 0.000000 10.297306 7.920802 10.050915 5.443593 7.085445 8.078249 9.442167 10.403933 2.181681 1.110139 2.794605 2.179631 4.224709 2.802385 6.944888 8.405024 9.236206 8.983613 11.716477 2.543625 3.096677 1.776672 0.000000 8.469009 6.458728 8.168676 2.947304 4.907531 5.566204 7.128371 7.886959 2.180680 2.810091 1.108303 4.243269 2.181410 5.268239 4.519945 6.246777 6.773000 7.101675 9.231609 2.527382 3.097342 3.155725 2.570845 0.000000 8.092292 6.388124 8.442371 2.983191 4.882087 5.587417 7.114184 7.905744 2.183258 2.801270 1.108013 4.252563 2.180152 5.268867 4.525654 6.217661 6.780714 7.051072 9.242277 3.097621 2.544141 2.583773 3.106547 1.780624 0.000000 10.347043 7.616561 10.030809 6.930926 7.747014 9.333361 10.144770 11.563398 2.805343 2.178150 4.240846 1.109105 5.235897 2.182095 8.045099 8.918364 10.274059 9.073675 12.721315 2.567155 3.146395 3.093485 2.530977 4.417973 4.778612 0.000000 10.022860 7.529204 10.233911 6.961573 7.726609 9.356059 10.131429 11.584027 2.804433 2.179288 4.254605 1.109212 5.239447 2.181928 8.054503 8.890083 10.283912 9.016064 12.733076 3.113076 2.587299 2.535718 3.093931 4.782577 4.457913 1.774774 0.000000 6.144797 3.972666 5.667504 2.465253 2.759478 4.286451 5.095722 6.430276 2.820317 4.269042 2.204997 5.287010 1.101404 6.695880 2.995590 4.008659 5.142084 4.641346 7.574427 2.596748 3.126044 4.806132 4.472348 2.563511 3.113335 5.163882 5.453398 0.000000 5.625164 3.894415 6.070243 2.467167 2.708100 4.278005 5.061505 6.421121 2.853073 4.284474 2.206444 5.327300 1.101083 6.722823 2.974293 3.959944 5.124324 4.578134 7.560420 3.193352 2.622641 4.464014 4.813540 3.114213 2.541011 5.513704 5.209893 1.787623 0.000000 12.428322 9.873584 12.209658 8.037250 9.502120 10.665193 11.901719 12.987324 4.282750 2.842668 5.304918 2.198293 6.689639 1.106482 9.492331 10.783521 11.789481 11.175294 14.275013 4.470879 4.818803 3.163512 2.617008 5.187454 5.479252 2.547320 3.108408 6.863708 7.108260 0.000000 12.157080 9.805441 12.377226 8.060764 9.483458 10.682370 11.888285 13.003108 4.280220 2.840893 5.313081 2.198183 6.690046 1.106453 9.497786 10.758289 11.795619 11.127212 14.283089 4.806002 4.470299 2.613122 3.164627 5.499946 5.196681 3.108457 2.548945 7.083534 6.871762 1.785797 0.000000 12.483314 9.877797 12.449580 8.897558 9.982372 11.441214 12.404273 13.728531 4.776968 3.538450 6.092024 2.203752 7.320935 1.105476 10.183170 11.190904 12.462229 11.368229 14.939952 4.926638 4.943855 3.816796 3.818760 6.254423 6.261900 2.530735 2.528511 7.469158 7.507160 1.787202 1.787114 0.000000 6.153916 7.139793 6.153612 4.995560 4.631836 2.454795 3.257202 1.020860 9.113826 10.362172 7.785924 11.683556 6.587782 12.936679 3.797504 4.322478 2.025819 5.678301 2.176687 9.231616 9.253605 10.442950 10.402688 7.848808 7.882053 11.764086 11.799163 6.700646 6.701136 13.010973 13.039880 13.858448 0.000000 4.564696 6.622886 5.113513 6.707678 5.130608 4.112779 2.829151 2.130062 10.301136 11.721562 9.233277 12.847924 7.806582 14.244012 5.043970 4.126382 2.830697 4.838076 1.103869 10.336562 10.172856 11.850709 11.977694 9.558343 9.394235 12.868985 12.749308 7.798041 7.571889 14.494298 14.385176 15.046694 2.905093 0.000000 6.234347 7.935342 6.224909 7.116671 6.052011 4.435809 3.899359 2.098978 11.039813 12.387749 9.830220 13.617290 8.496431 14.951275 5.634707 5.244613 3.371106 6.181644 1.101696 11.064123 11.072921 12.520750 12.495449 9.969731 9.990039 13.626883 13.648937 8.475553 8.468362 15.081110 15.098489 15.816311 2.351259 1.798580 0.000000 5.121901 6.616714 4.553207 6.704287 5.124869 4.110839 2.826016 2.129998 10.280742 11.709610 9.227059 12.820677 7.793888 14.224799 5.039905 4.121518 2.828915 4.834166 1.103870 10.153403 10.297950 11.980205 11.842717 9.392773 9.562686 12.709905 12.836213 7.572947 7.761390 14.372941 14.483207 15.018571 2.905685 1.781553 1.798498 0.000000 C11H17Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.56849999999986 AuxInfo=1/0/N:14,19,12,10,9,11,13,16,17,15,18,1,2,3,8,7,5,6,4/E:(12,13,14)/CRV:8.3,9.3,10.3,16.2,17.2,18.2/rA:36ClClClSN2N2N2NCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s11;s12;s4s5s6;s5s7;s6s7s8;s1s2s3s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3645125 0.1045053 0.0859854 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= 13530 NPrTT= 64707 LenC2= 10180 LenP2D= 29744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.57D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2425.01294885596 -2424.41581084655 0.597138009416 -2425.24943141734 -0.833620570791 -2425.28586953611 -0.036438118766 -2425.39972629071 -0.113856754605 -2425.40919034741 -0.009464056701 -2425.41114033016 -0.001949982751 -2425.41171020392 -0.000569873756 -2425.41179933131 -0.000089127396 -2425.41180802785 -0.000008696534 -2425.41196436913 -0.000156341284 -2425.41196295254 0.000001416594 -2425.41196507258 -0.000002120043 -2425.41196508749 -0.000000014908 -2425.41196515827 -0.000000070775 -2425.41196516900 -0.000000010734 -2425.41196516924 -0.000000000236 -2425.41196516928 -0.000000000044 -2425.41196516928 -0.000000000001 -2425.41196517 19 2.417362628073e+03 -9.583230897968e+03 2.814515133074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796258. IVT= 219234 IEndB= 219234 NGot= 4160749568 MDV= 3619440479 LenX= 3619440479 LenY= 3619374502 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587965. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 5.38D+02 1.04D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.79D+02 3.98D+00. 108 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 2.20D+00 3.22D-01. 107 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 3.04D-03 5.45D-03. 74 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 7.85D-07 9.69D-05. 13 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.78D-10 1.71D-06. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.29D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 521 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.551 16.115 192.200 -0.705 0.180 133.629 486.959 22.763 345.760 -1.789 0.134 243.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1795S Fri May 5 17:45:43 2017 -100.71991 -100.71857 -100.71851 -88.10454 -14.05101 -14.02446 -14.02330 -14.02312 -10.08104 -10.03080 -10.01658 -10.01512 -9.94374 -9.92900 -9.90452 -9.89643 -9.89093 -9.89056 -9.88078 -9.19865 -9.19718 -9.19713 -7.70591 -7.02556 -7.02398 -7.02392 -7.01033 -7.00980 -7.00896 -7.00891 -7.00852 -7.00847 -5.72899 -5.72329 -5.71615 -0.97138 -0.89798 -0.86792 -0.83737 -0.82343 -0.75987 -0.75844 -0.74847 -0.72144 -0.69061 -0.67235 -0.65971 -0.63450 -0.59133 -0.57509 -0.54930 -0.53487 -0.52367 -0.51543 -0.49988 -0.44629 -0.44522 -0.43901 -0.43456 -0.42240 -0.41330 -0.40610 -0.40190 -0.39378 -0.38418 -0.37103 -0.36396 -0.35678 -0.34457 -0.33111 -0.32889 -0.32406 -0.31666 -0.31351 -0.29871 -0.29665 -0.29647 -0.29062 -0.28673 -0.28627 -0.27767 -0.27580 -0.27390 -0.27110 -0.26093 -0.23203 -0.22776 -0.22701 -0.21612 -0.10895 -0.08665 -0.06865 -0.04163 -0.01824 -0.00457 0.02748 0.04892 0.05941 0.08323 0.08552 0.08936 0.10258 0.10939 0.11002 0.13644 0.13945 0.13988 0.14734 0.15356 0.16145 0.16710 0.16833 0.17182 0.17763 0.18094 0.18265 0.18757 0.18869 0.20162 0.20671 0.20968 0.21273 0.22894 0.23828 0.24328 0.24632 0.25058 0.25640 0.26142 0.27687 0.27950 0.28731 0.28826 0.29309 0.30247 0.30822 0.31673 0.31776 0.32515 0.32955 0.33880 0.34227 0.34678 0.36505 0.36613 0.38126 0.38974 0.39969 0.40182 0.41461 0.42774 0.43105 0.44427 0.45359 0.46518 0.47238 0.47786 0.48788 0.51078 0.51971 0.52760 0.54421 0.55103 0.56330 0.56778 0.58403 0.58983 0.59205 0.60936 0.62677 0.63930 0.64585 0.66037 0.66246 0.68737 0.69040 0.69896 0.71336 0.74439 0.75800 0.77129 0.77500 0.77960 0.79678 0.80611 0.84482 0.84808 0.86659 0.89649 0.90149 0.91919 0.93425 0.95448 0.96327 0.97993 0.98509 0.99388 0.99546 1.01473 1.04136 1.04992 1.06353 1.07608 1.08063 1.08385 1.09949 1.11099 1.13674 1.15087 1.15291 1.16716 1.17827 1.19628 1.20383 1.23918 1.31011 1.34858 1.39578 1.43567 1.48713 1.49238 5.11656 5.13150 5.27269 5.85344 5.85698 5.87985 5.88958 5.89095 5.90197 5.90379 5.90463 5.91388 7.46167 8.61910 8.68871 8.74487 22.38408 22.42191 22.43617 22.48976 22.52605 22.53039 22.56166 22.60517 22.64169 22.66722 22.67621 31.44871 31.47918 31.52826 31.54541 191.72663 217.49652 217.56594 217.63060 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl S N 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 H 0.097389 0.124171 0.097844 0.276967 0.031024 -0.009412 -0.015766 -0.330391 -0.360498 -0.347611 -0.347964 -0.354952 -0.668507 -0.694127 -0.342050 0.300494 0.046699 -0.756169 -0.601022 0.193409 0.194405 0.189380 0.188126 0.211219 0.212833 0.195844 0.195978 0.282585 0.285051 0.210090 0.210150 0.217158 0.338653 0.256557 0.215894 0.256550 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 Cl Cl S N N N N C C C C C C C C C C C 0.097389 0.124171 0.097844 0.276967 0.031024 -0.009412 -0.015766 0.008263 0.027316 0.029895 0.076087 0.036870 -0.100871 -0.056729 -0.342050 0.300494 0.046699 -0.756169 0.127978 0.00000 1.11253480e-01 1.05663748e+00 -2.43262964e-02 2.98551091e+02 1.61147279e+01 1.92200450e+02 -7.04661854e-01 1.80131717e-01 1.33628652e+02 -44.3838 -7.8909 -7.3362 -0.0013 0.0022 0.0024 0.9112 6.8815 15.2682 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.3492 -7.3359 15.1271 22.5466 38.4392 55.0884 79.0336 81.9054 84.5225 109.6304 115.0220 126.7208 134.7938 147.6257 155.8493 182.7296 191.9015 217.2186 223.1790 225.0388 241.8043 255.2293 290.9462 304.6650 343.0969 375.6958 402.4035 437.2917 466.8174 512.4059 571.0484 610.2437 616.9261 668.2122 694.2439 700.9314 726.2803 740.0436 749.5962 751.1763 781.4073 817.2030 868.5754 869.1570 889.6340 895.3891 973.0211 980.9227 1006.0950 1032.5494 1063.0495 1070.5068 1077.6932 1091.7171 1116.1339 1124.8686 1140.2315 1190.2811 1193.4502 1224.5299 1236.1064 1253.9854 1265.9876 1277.7531 1284.2919 1288.6650 1295.7984 1316.1525 1348.8911 1354.8250 1367.6247 1388.8937 1432.1132 1439.3763 1458.9956 1462.8070 1464.5484 1465.6581 1473.7294 1473.8863 1476.0675 1481.9180 1488.7370 1492.3131 1586.5916 2954.7370 2961.0516 2969.6314 2971.9794 2980.6569 2992.8595 2997.8713 3009.1531 3028.2193 3044.1180 3046.8736 3068.5249 3072.0060 3081.0404 3116.7800 3122.7854 3574.3184 1.0213 23.9112 4.4561 4.7589 1.7634 3.4894 2.1792 4.8389 6.1234 3.4953 4.9914 2.5042 2.1067 5.5289 11.0512 7.5897 5.7199 16.5263 5.4326 1.1253 8.6351 6.5191 19.1712 5.7964 6.9518 26.5051 4.0425 3.2526 9.8367 7.3429 1.1720 13.0174 6.0410 9.2911 6.3322 9.7304 1.0662 1.1004 10.7077 11.6694 1.1685 12.1784 1.3751 4.7809 1.8987 12.8719 1.1898 4.8239 3.8893 3.5763 2.7640 1.1186 2.2866 2.8670 2.4803 1.2849 3.9094 1.6883 3.5160 1.2584 1.3497 2.5638 1.9646 1.1702 4.3242 1.0590 1.0971 1.3809 1.4783 1.6233 3.2764 1.2157 1.4068 1.0970 1.0395 3.3393 1.1598 1.0790 1.1532 1.7362 1.0424 1.0803 1.0917 1.2049 5.1568 1.0589 1.0591 1.0586 1.0370 1.0590 1.0982 1.0341 1.1015 1.1039 1.0577 1.1044 1.1008 1.0992 1.1015 1.1017 1.1086 1.0775 0.0012 0.0008 0.0006 0.0014 0.0015 0.0062 0.0080 0.0191 0.0258 0.0248 0.0389 0.0237 0.0226 0.0710 0.1581 0.1493 0.1241 0.4594 0.1594 0.0336 0.2975 0.2502 0.9561 0.3170 0.4822 2.2042 0.3857 0.3665 1.2630 1.1359 0.2252 2.8562 1.3546 2.4443 1.7982 2.8166 0.3313 0.3551 3.5449 3.8796 0.4204 4.7918 0.6112 2.1279 0.8854 6.0802 0.6637 2.7348 2.3195 2.2465 1.8404 0.7552 1.5647 2.0132 1.8205 0.9579 2.9947 1.4093 2.9506 1.1117 1.2151 2.3753 1.8552 1.1257 4.2022 1.0362 1.0853 1.4094 1.5848 1.7556 3.6106 1.3817 1.7000 1.3391 1.3037 4.2100 1.4657 1.3656 1.4757 2.2222 1.3381 1.3978 1.4256 1.5810 7.6482 5.4470 5.4714 5.5003 5.3968 5.5434 5.7955 5.4759 5.8765 5.9643 5.7746 6.0404 6.1071 6.1121 6.1608 6.3055 6.3696 8.1109 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