Gaussian 09 GINC-KIMIK2064 CBGUSER 000205779 EM64L-G09RevD.01 15-Nov-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 292.2703999999998 0 1 AuxInfo=1/0/N:19,22,17,18,20,21,13,14,15,16,11,8,12,6,5,10,9,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:34SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s4s5;s6;s2s3s5;s3s4;s1s6;s10;s8;s8;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2104.inp" -scrdir="/scratch/" chk=000205779.chk nprocshared=4 mem=3GB #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 000205779 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 5 5 5 6 6 8 8 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 7 11 9 9 10 24 7 10 6 7 9 8 11 13 14 12 23 15 16 17 25 18 26 20 27 21 28 19 29 19 30 31 22 32 22 33 34 1.7353 1.7428 1.2095 1.4642 1.4035 1.0257 1.378 1.3373 1.4478 1.3991 1.4478 1.4744 1.3641 1.4028 1.4027 1.4837 1.0773 1.4032 1.4042 1.3975 1.0886 1.3975 1.0886 1.3978 1.0924 1.3963 1.0899 1.3987 1.0886 1.3987 1.0886 1.0883 1.3981 1.0898 1.3999 1.0897 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 9 10 7 6 6 7 5 5 8 1 1 4 6 6 13 2 2 3 3 3 4 1 1 6 10 10 15 8 8 17 8 8 18 12 12 20 12 12 21 13 13 19 14 14 19 17 17 18 15 15 22 16 16 22 20 20 21 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 10 24 24 10 7 9 9 8 11 11 4 5 5 13 14 14 3 5 5 4 12 12 6 23 23 15 16 16 17 25 25 18 26 26 20 27 27 21 28 28 19 29 29 19 30 30 18 31 31 22 32 32 22 33 33 21 34 34 92.1543 123.2828 116.7178 119.9935 116.1927 112.4228 128.012 119.5649 123.0804 112.5665 124.3531 123.1348 110.8496 126.0153 119.8878 119.9037 120.2076 115.5292 132.0384 112.4323 122.5076 117.7587 119.7321 112.0068 120.6363 127.3569 119.3748 120.2811 120.339 119.7077 120.0097 120.281 119.7071 120.0124 120.2788 119.6153 119.9241 120.4574 119.597 120.5 119.8949 120.1769 119.8252 119.9971 120.1776 119.824 119.9976 120.0227 119.9884 119.9881 120.1438 119.7741 120.0812 120.168 119.8535 119.9779 120.1287 119.9735 119.897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 10 10 24 24 9 9 24 24 10 10 7 7 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 8 8 6 6 14 14 6 6 13 13 3 3 4 4 10 10 16 16 10 10 15 15 8 8 25 25 8 8 26 26 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 32 32 16 16 33 33 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 11 11 9 9 9 9 10 10 10 10 7 7 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 4 5 6 23 2 5 2 5 4 12 4 12 1 5 3 12 8 11 8 11 1 4 1 4 2 3 2 3 13 14 13 14 1 23 1 23 17 25 17 25 18 26 18 26 15 16 15 16 20 27 20 27 21 28 21 28 19 29 19 29 19 30 19 30 22 32 22 32 22 33 22 33 18 31 18 31 17 31 17 31 21 34 21 34 20 34 20 34 179.871 0.0514 -0.0647 179.9829 179.6444 -0.4705 -1.2388 178.6462 0.8311 -179.6372 -178.258 1.2738 -179.8096 -0.0179 -0.5502 179.9269 179.9731 -0.0214 -0.2126 179.7928 -0.0271 -179.8404 -179.8589 0.3278 -0.0137 -179.8741 179.7889 -0.0715 -90.3198 90.0292 89.6741 -89.9769 0.0602 -179.9914 -179.9343 0.0141 -179.4707 0.9908 0.1793 -179.3592 179.4715 -1.0069 -0.1784 179.3431 -131.4149 49.4016 48.1304 -131.0532 179.7791 -0.8624 -1.0378 178.3207 -179.9279 1.105 0.8964 -178.0707 -0.0321 -179.7153 179.5051 -0.1781 0.0304 179.7064 -179.4898 0.1861 0.4548 -179.878 -178.9003 0.7669 -0.1716 -179.8981 178.8018 -0.9247 -0.1154 -179.7874 179.5673 -0.1047 0.1162 179.7883 -179.5591 0.1129 0.265 179.9471 -179.4011 0.281 -0.4077 179.9099 179.3184 -0.364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 10771 LenP2D= 34295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.56D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00765 0.01186 0.01305 0.01622 0.01629 0.01720 0.01819 0.01904 0.01943 0.02053 0.02070 0.02075 0.02080 0.02098 0.02100 0.02103 0.02107 0.02110 0.02111 0.02113 0.02115 0.02116 0.02123 0.02124 0.02168 0.02406 0.02741 0.02957 0.03163 0.04441 0.13307 0.14415 0.15750 0.15975 0.15997 0.15999 0.16005 0.16006 0.16023 0.16024 0.16062 0.16219 0.19687 0.21907 0.21991 0.22005 0.22115 0.22665 0.23587 0.23854 0.24195 0.24605 0.25048 0.25132 0.25285 0.26622 0.27627 0.30088 0.30638 0.33226 0.33413 0.34528 0.34753 0.34820 0.34833 0.34872 0.34976 0.34978 0.34991 0.35033 0.35243 0.35801 0.36458 0.37324 0.37743 0.40409 0.41396 0.41614 0.41856 0.42503 0.42726 0.43590 0.44239 0.45322 0.45425 0.45758 0.45938 0.46051 0.46109 0.47524 0.49678 0.51920 0.52741 0.56343 0.93823 RFO step: Lambda=-2.22957884D-09. 1 2 0.00081891 0.00000037 0.00000024 0.00000010 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 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 3.40997 3.39048 2.39121 2.71979 2.62625 1.93535 2.58321 2.53370 2.75308 2.68333 2.76836 2.81454 2.63055 2.68405 2.68847 2.80247 2.05728 2.68756 2.68810 2.66577 2.06501 2.66678 2.07193 2.66031 2.06672 2.66551 2.07304 2.67283 2.07031 2.67178 2.07076 2.07071 2.67520 2.06959 2.67168 2.06950 2.06990 1.55473 2.20849 1.97487 2.09965 2.03019 1.98200 2.26680 2.03315 2.24018 1.93794 2.10507 2.10134 1.94918 2.23257 2.13035 2.08341 2.06836 2.06605 2.25506 1.96207 2.09951 2.09159 2.09208 2.00092 2.06632 2.21487 2.06461 2.14357 2.07500 2.10353 2.08984 2.08976 2.11048 2.08345 2.08884 2.10344 2.06014 2.11960 2.10203 2.12309 2.05798 2.10378 2.08442 2.09498 2.09563 2.09010 2.09739 2.08454 2.09929 2.09932 2.09902 2.08931 2.09485 2.09884 2.08864 2.09570 2.08802 2.09926 2.09590 -3.12573 0.00247 -0.00203 -3.09723 -3.13360 0.00521 -0.01256 3.12625 0.01201 -3.13300 -3.10770 0.03048 3.11196 -0.01386 -0.00818 3.13683 -3.14090 0.00091 -0.05534 3.08647 -0.00243 3.12453 -3.09598 0.03097 0.03044 -3.10798 3.11465 -0.02378 -0.74504 2.44684 2.39631 -0.69499 0.00105 3.09161 -3.14034 -0.04979 -3.08247 0.07038 0.00924 -3.12109 3.08407 -0.08821 -0.00902 3.10189 -3.05779 0.08596 0.08040 -3.05903 3.13935 -0.00303 -0.00431 3.13649 -3.13940 0.01643 0.00436 -3.12299 -0.00274 -3.14029 3.12759 -0.00996 0.00225 3.13209 -3.10857 0.02127 0.00097 -3.14000 -3.13981 0.00241 -0.00107 -3.13927 3.12681 -0.01139 -0.00419 -3.13677 3.13333 0.00076 0.00443 3.13700 -3.12536 0.00721 0.00239 -3.14115 -3.13984 -0.00018 -0.00233 3.14120 3.13585 -0.00380 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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 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0.00129 0.00131 0.00126 0.00127 -0.00006 -0.00008 -0.00008 -0.00009 0.00005 0.00028 0.00007 0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00004 0.00005 -0.00001 0.00004 -0.00023 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00001 -0.00004 -0.00001 -0.00009 -0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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-0.00003 0.00000 0.00000 0.00002 0.00002 0.00136 0.00139 0.00133 0.00136 -0.00006 -0.00005 -0.00008 -0.00008 0.00005 0.00026 0.00007 0.00028 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00004 -0.00022 -0.00016 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00004 0.00000 -0.00010 -0.00006 3.40995 3.39048 2.39121 2.71978 2.62627 1.93535 2.58322 2.53368 2.75309 2.68332 2.76838 2.81454 2.63055 2.68406 2.68847 2.80248 2.05728 2.68756 2.68810 2.66577 2.06501 2.66679 2.07193 2.66031 2.06672 2.66551 2.07304 2.67284 2.07031 2.67178 2.07076 2.07071 2.67520 2.06959 2.67167 2.06951 2.06990 1.55473 2.20848 1.97489 2.09963 2.03020 1.98200 2.26680 2.03315 2.24018 1.93793 2.10507 2.10134 1.94920 2.23256 2.13034 2.08342 2.06836 2.06607 2.25504 1.96207 2.09951 2.09158 2.09209 2.00092 2.06632 2.21486 2.06461 2.14357 2.07500 2.10353 2.08984 2.08976 2.11048 2.08345 2.08884 2.10344 2.06014 2.11960 2.10203 2.12309 2.05798 2.10378 2.08443 2.09497 2.09564 2.09009 2.09740 2.08453 2.09929 2.09932 2.09902 2.08931 2.09485 2.09884 2.08864 2.09570 2.08802 2.09926 2.09590 -3.12577 0.00250 -0.00206 -3.09723 -3.13358 0.00517 -0.01272 3.12602 0.01214 -3.13291 -3.10736 0.03077 3.11199 -0.01391 -0.00826 3.13678 -3.14092 0.00092 -0.05546 3.08638 -0.00245 3.12457 -3.09592 0.03110 0.03040 -3.10796 3.11450 -0.02386 -0.74497 2.44694 2.39636 -0.69492 0.00107 3.09160 -3.14030 -0.04978 -3.08247 0.07037 0.00923 -3.12112 3.08406 -0.08821 -0.00900 3.10191 -3.05642 0.08735 0.08173 -3.05768 3.13929 -0.00308 -0.00439 3.13641 -3.13935 0.01669 0.00444 -3.12271 -0.00274 -3.14029 3.12760 -0.00995 0.00224 3.13208 -3.10858 0.02126 0.00100 -3.13997 -3.13979 0.00244 -0.00109 -3.13923 3.12659 -0.01155 -0.00418 -3.13677 3.13335 0.00076 0.00442 3.13700 -3.12538 0.00721 0.00242 -3.14115 -3.13981 -0.00019 -0.00237 3.14120 3.13576 -0.00386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.004517 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.153519e-09 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 1 2 3 3 3 4 4 5 5 5 6 6 8 8 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 7 11 9 9 10 24 7 10 6 7 9 8 11 13 14 12 23 15 16 17 25 18 26 20 27 21 28 19 29 19 30 31 22 32 22 33 34 1.8045 1.7942 1.2654 1.4393 1.3898 1.0241 1.367 1.3408 1.4569 1.42 1.465 1.4894 1.392 1.4203 1.4227 1.483 1.0887 1.4222 1.4225 1.4107 1.0928 1.4112 1.0964 1.4078 1.0937 1.4105 1.097 1.4144 1.0956 1.4138 1.0958 1.0958 1.4157 1.0952 1.4138 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 9 10 7 6 6 7 5 5 8 1 1 4 6 6 13 2 2 3 3 3 4 1 1 6 10 10 15 8 8 17 8 8 18 12 12 20 12 12 21 13 13 19 14 14 19 17 17 18 15 15 22 16 16 22 20 20 21 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 10 24 24 10 7 9 9 8 11 11 4 5 5 13 14 14 3 5 5 4 12 12 6 23 23 15 16 16 17 25 25 18 26 26 20 27 27 21 28 28 19 29 29 19 30 30 18 31 31 22 32 32 22 33 33 21 34 34 89.0794 126.537 113.1517 120.3009 116.3215 113.5604 129.878 116.4909 128.3528 111.0355 120.6117 120.3978 111.6801 127.917 122.0599 119.3708 118.5085 118.3762 129.2053 112.4183 120.2931 119.8393 119.8673 114.6444 118.3914 126.9025 118.2936 122.8173 118.889 120.5235 119.7391 119.7343 120.9218 119.373 119.6819 120.5184 118.0373 121.4444 120.4375 121.6442 117.9135 120.5376 119.4287 120.0333 120.071 119.7537 120.1719 119.4351 120.2806 120.2823 120.2652 119.7088 120.0259 120.2544 119.6705 120.0748 119.6349 120.2785 120.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 7 7 10 10 24 24 9 9 24 24 10 10 7 7 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 8 8 6 6 14 14 6 6 13 13 3 3 4 4 10 10 16 16 10 10 15 15 8 8 25 25 8 8 26 26 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 32 32 16 16 33 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 11 11 9 9 9 9 10 10 10 10 7 7 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 4 5 6 23 2 5 2 5 4 12 4 12 1 5 3 12 8 11 8 11 1 4 1 4 2 3 2 3 13 14 13 14 1 23 1 23 17 25 17 25 18 26 18 26 15 16 15 16 20 27 20 27 21 28 21 28 19 29 19 29 19 30 19 30 22 32 22 32 22 33 22 33 18 31 18 31 17 31 17 31 21 34 21 34 20 34 20 -179.0914 0.1414 -0.1164 -177.4585 -179.5419 0.2984 -0.7194 179.121 0.6881 -179.5078 -178.0579 1.7461 178.302 -0.7944 -0.4687 179.7273 -179.9604 0.0522 -3.1707 176.8419 -0.139 179.0222 -177.3868 1.7745 1.7443 -178.0744 178.4563 -1.3624 -42.6877 140.1938 137.2987 -39.8198 0.0603 177.136 -179.9282 -2.8525 -176.6127 4.0324 0.5296 -178.8253 176.7039 -5.0539 -0.5171 177.7251 -175.1983 4.9253 4.6066 -175.2698 179.8715 -0.1736 -0.2471 179.7078 -179.8743 0.9413 0.25 -178.9343 -0.1571 -179.9256 179.1978 -0.5707 0.1289 179.4556 -178.108 1.2187 0.0554 -179.9086 -179.8979 0.138 -0.0614 -179.8669 179.1528 -0.6527 -0.2403 -179.7236 179.5268 0.0435 0.2537 179.737 -179.0701 0.4132 0.1367 -179.9745 -179.8994 -0.0106 -0.1336 179.9774 179.6711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2703999999998 AuxInfo=1/0/N:19,22,17,18,20,21,13,14,15,16,11,8,12,6,5,10,9,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:34SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s4s5;s6;s2s3s5;s3s4;s1s6;s10;s8;s8;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.017695 0.000000 4.430208 2.265668 0.000000 2.743082 4.124703 2.403227 0.000000 2.587882 2.429819 2.420343 2.474650 0.000000 2.584577 3.158602 3.823612 3.693754 1.447805 0.000000 1.735312 3.628360 2.700343 1.378028 1.399126 2.366225 0.000000 4.018003 3.133334 4.580684 5.015847 2.569114 1.474424 3.762695 0.000000 3.969757 1.209455 1.464248 2.927353 1.447803 2.602687 2.460213 3.145594 0.000000 3.942947 3.566861 1.403507 1.337288 2.791819 4.218066 2.305236 5.305203 2.523767 0.000000 1.742812 4.465797 4.721233 3.861000 2.339421 1.364149 2.505209 2.510933 3.736053 4.747692 0.000000 5.183970 4.734600 2.472071 2.440892 4.274891 5.701130 3.683099 6.771071 3.851702 1.483747 6.174825 0.000000 4.859489 3.578246 5.201885 5.799352 3.427905 2.490562 4.607093 1.402758 3.797101 6.006628 3.375548 7.429803 0.000000 4.861674 3.566984 5.195161 5.799209 3.425931 2.490746 4.606389 1.402740 3.790337 6.006143 3.377902 7.430266 2.432169 0.000000 5.576913 5.831319 3.609956 2.997834 5.128663 6.487716 4.316177 7.654101 4.899472 2.492596 6.778750 1.403209 8.464143 8.199518 0.000000 6.262615 5.105286 3.024863 3.580503 5.111402 6.539633 4.715578 7.471192 4.438633 2.504926 7.136517 1.404248 7.925808 8.202004 2.435473 0.000000 6.206803 4.321797 6.255068 7.109513 4.690752 3.770909 5.942650 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5.434284 7.769265 3.946481 6.645112 9.093245 6.220211 10.493203 3.445764 3.441772 11.560963 10.946810 2.182714 2.182231 1.095773 12.888678 12.344193 13.253876 6.064479 8.398698 4.343442 4.344715 11.404608 10.337439 2.515263 2.517154 0.000000 7.117016 8.221197 5.897705 4.868427 7.299760 8.594449 6.219757 9.946975 7.185764 4.663732 8.612664 3.446780 10.407588 10.988447 2.170122 3.919678 11.779279 12.296841 12.664666 1.095181 3.439457 2.180623 9.557500 6.094452 9.802625 10.860054 2.521136 5.016048 12.241736 13.113142 13.722599 0.000000 8.634958 6.852753 5.012011 5.876313 7.346924 8.799662 7.018314 9.719338 6.404122 4.720122 9.471885 3.448179 9.662025 10.925267 3.919415 2.172146 10.801852 11.946106 11.895728 3.440035 1.095135 2.179429 10.556952 4.431185 8.860008 11.155952 5.012782 2.466273 10.942010 12.882291 12.800609 4.347150 0.000000 8.798007 8.451167 6.259711 6.169501 8.256230 9.683376 7.507938 10.851699 7.692870 5.420992 10.027861 3.938827 11.046288 11.997952 3.441256 3.440976 12.320623 13.181633 13.336172 2.183467 2.179727 1.095343 11.064155 6.034842 10.310515 12.041494 4.357851 4.325545 12.606552 14.067736 14.325717 2.515954 2.511699 0.000000 0.6736276 0.1249826 0.1071372 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= 239 239 239 240 240 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 10677 LenP2D= 33890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.23D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1274.27351649227 -1273.72556678618 0.547949706090 -1274.30580032568 -0.580233539499 -1274.62138144837 -0.315581122692 -1274.62841131157 -0.007029863200 -1274.67177017836 -0.043358866789 -1274.67352823120 -0.001758052847 -1274.67375104742 -0.000222816220 -1274.67382273997 -0.000071692547 -1274.67383427810 -0.000011538130 -1274.67383806623 -0.000003788132 -1274.67393972263 -0.000101656397 -1274.67394438177 -0.000004659144 -1274.67394068135 0.000003700422 -1274.67394567330 -0.000004991944 -1274.67394586152 -0.000000188224 -1274.67394586578 -0.000000004260 -1274.67394586593 -0.000000000146 -1274.67394586598 -0.000000000057 -1274.67394586600 -0.000000000021 -1274.67394587 20 1.270305673816e+03 -6.406809570928e+03 2.151372083019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.14589082e-01 1.81786429e-01 7.41546907e-02 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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017196911 -0.047411277 -0.008100429 0.053332661 0.059725257 0.010810714 -0.005168648 -0.027064082 -0.006963273 -0.001873894 -0.001843970 0.001866348 0.012291698 -0.000630354 -0.000315474 -0.002345781 0.022722557 0.003896625 -0.018589861 0.021091966 0.004332155 -0.002561403 -0.005539711 -0.000890936 -0.054199156 -0.033629983 -0.007105505 0.004489165 0.004509883 0.001209850 0.009660415 -0.000650552 -0.000122993 0.014409514 -0.003541482 -0.000953944 -0.000769503 -0.000029586 -0.004824119 -0.000765970 -0.001568092 0.004549019 0.001146049 -0.008839262 0.004225761 0.004281724 0.006826638 -0.001271782 0.003792033 0.004351089 -0.008221876 0.003736075 0.001397832 0.009226809 0.008280899 0.005850161 0.000992648 -0.004398221 -0.007451187 0.006183660 -0.005089979 0.008336621 -0.005583155 -0.011411713 0.003625755 -0.000479308 0.005095129 -0.004977687 -0.000840629 0.002330069 -0.000572604 0.000511684 -0.002222993 -0.001069206 -0.003836458 -0.002241931 -0.002252064 0.003263702 0.001864603 -0.000609832 0.000135564 0.002934533 0.001933733 -0.002648294 0.002234140 0.002119264 -0.003953633 0.002195344 0.000716321 0.004441797 0.004300180 0.002939297 0.000504729 -0.002251858 -0.001937854 0.002218858 -0.001589129 0.002698139 -0.002315154 -0.003697279 0.000774272 0.000057039 0.059725257 0.012951924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1274.69449250413 -1274.69480595894 -0.000313454808 -1274.69480913683 -0.000003177893 -1274.69505386562 -0.000244728792 -1274.69505693681 -0.000003071191 -1274.69505468279 0.000002254021 -1274.69505862691 -0.000003944116 -1274.69505875341 -0.000000126508 -1274.69505875727 -0.000000003856 -1274.69505875737 -0.000000000098 -1274.69505875743 -0.000000000064 -1274.69505875744 -0.000000000004 -1274.69505876 12 1.269303527246e+03 -6.362003166928e+03 2.129437981049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.129923 -18.745525 -14.067564 -14.021085 -10.023293 -10.012036 -9.983912 -9.945066 -9.939042 -9.938657 -9.936938 -9.934821 -9.928585 -9.928068 -9.924944 -9.923031 -9.919209 -9.903992 -9.903384 -9.903074 -9.900838 -9.899417 -7.731500 -5.753186 -5.748764 -5.743070 -0.968664 -0.924186 -0.850118 -0.813511 -0.798519 -0.773275 -0.727135 -0.713124 -0.696866 -0.690969 -0.670357 -0.654554 -0.616269 -0.602524 -0.568149 -0.557072 -0.550475 -0.541576 -0.529081 -0.499294 -0.498046 -0.480652 -0.457353 -0.445868 -0.425210 -0.420039 -0.413835 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5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22728 0.97867 1.00610 1.09793 0.84648 1.79163 1.79752 1.80589 0.21116 0.21030 0.20955 0.62089 0.69689 0.79596 0.31573 0.49318 0.82022 1.13252 0.85916 0.97224 0.86902 1.23520 1.09689 1.04489 0.38352 0.27327 0.38231 1.15921 0.83099 0.83105 0.75356 0.98374 1.00194 1.12113 0.11998 0.18432 0.45279 1.15963 0.83037 0.87650 0.74102 1.00458 1.05188 0.90754 0.01235 0.10585 0.28105 1.17426 0.81388 0.74421 0.44865 0.90672 0.88395 0.84212 -0.12057 -0.10725 0.22764 1.17435 0.81382 0.75325 0.42931 0.90564 0.90029 0.79830 -0.22938 -0.22631 0.20179 1.17435 0.81387 0.74023 0.72748 0.89521 0.86011 0.82169 0.13487 0.10944 0.26344 1.17434 0.81385 0.75194 0.46901 0.87964 0.85022 0.87390 -0.08904 0.03455 -0.09097 1.17451 0.81386 0.78518 0.23094 0.81531 0.91222 0.76714 0.10616 0.13000 0.17196 1.17440 0.81401 0.77568 0.31170 0.91596 0.84401 0.78958 -0.05241 0.13757 0.18844 1.17439 0.81399 0.73947 0.80851 0.86250 0.91505 0.82465 0.21478 0.12218 0.30044 1.17433 0.81386 0.75261 0.47209 0.88739 0.92090 0.80450 -0.08266 -0.24334 0.18746 1.17440 0.81396 0.75686 0.55292 0.92379 0.81959 0.86186 0.11985 0.14091 0.18320 1.17439 0.81400 0.75152 0.56161 0.89844 0.83853 0.87376 0.06484 0.22996 0.19762 1.17439 0.81398 0.75578 0.57130 0.92410 0.93536 0.74755 0.02424 0.19007 0.21473 1.17437 0.81404 0.75008 0.54972 0.92905 0.90863 0.77740 0.08870 0.09591 0.23772 1.17441 0.81414 0.75521 0.52431 0.89802 0.83830 0.86976 -0.00299 0.21356 0.15837 1.17441 0.81414 0.75393 0.52687 0.90999 0.82847 0.86801 0.11097 0.11912 0.13130 1.17442 0.81416 0.75565 0.53367 0.91659 0.83078 0.85296 0.13684 0.16005 0.06681 1.17441 0.81411 0.75489 0.53346 0.92736 0.91815 0.76079 0.03747 0.07562 0.23034 1.17441 0.81412 0.75490 0.53425 0.91373 0.92651 0.76588 0.00468 0.13093 0.23077 1.17444 0.81414 0.75891 0.52868 0.94344 0.90010 0.75192 0.14531 -0.00737 0.21846 0.50770 0.20653 0.48808 0.17182 0.51402 0.23089 0.51639 0.24284 0.50985 0.20588 0.51888 0.27987 0.51614 0.25625 0.51629 0.25889 0.51606 0.25583 0.51508 0.24977 0.51529 0.25098 0.51494 0.24843 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 S O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.333524 -0.249030 -0.438713 0.029220 0.186389 0.478938 -0.540687 0.332544 0.092728 0.101069 -0.775947 0.312850 -0.347351 -0.404674 -0.351506 -0.325610 -0.243093 -0.237219 -0.241929 -0.226604 -0.250175 -0.228025 0.285776 0.340096 0.255088 0.240777 0.284269 0.201253 0.227609 0.224819 0.228102 0.235153 0.233729 0.236632 0.00000 -1.12322584e+00 -5.50321276e-03 -6.31573594e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8550 -0.0140 -0.1605 2.8595 -102.9588 -131.5938 -135.2980 -9.7800 3.7906 -6.3116 20.3247 -8.3103 -12.0144 -9.7800 3.7906 -6.3116 -94.8170 47.9465 -32.6481 -23.3799 44.0221 3.1112 19.7880 21.2668 -14.6513 -7.2202 -9155.9647 -1818.7625 -402.7088 143.9250 22.6803 -57.2628 195.7569 -134.6644 227.6608 -1936.7589 -1950.0869 -373.6309 -87.0016 -36.7161 25.3807 0 -1274.6950588 6.217E-9 3.006E-6 15.11094,-6.1784972,-8.9324427,-7.2712136,2.8181966,-4.692511 C01 [X(C18H12N2O1S1)] -1.1232258 -0.0055032 -0.0631574 @ -0.000002087 0.000004794 -0.000002104 0.000001416 -0.000001584 0.000000801 0.000009428 0.000001161 -0.000001090 -0.000001177 0.000009543 -0.000000669 -0.000002513 -0.000003863 -0.000000443 0.000002242 0.000002888 -0.000001412 0.000009027 -0.000006639 0.000003699 -0.000000590 -0.000001270 0.000003617 -0.000008449 0.000006132 -0.000001877 0.000002559 -0.000011372 0.000001333 -0.000000885 -0.000001119 0.000003099 -0.000002476 0.000006864 -0.000000373 0.000001454 0.000001436 -0.000000460 -0.000001884 0.000000589 -0.000001771 -0.000003966 -0.000003847 0.000000539 -0.000001702 -0.000004048 -0.000000238 -0.000002333 0.000000157 -0.000001758 0.000000934 0.000002178 -0.000000892 0.000001284 0.000000374 0.000001709 0.000001350 -0.000001455 0.000000897 0.000000122 0.000000063 -0.000000394 0.000001798 0.000000247 -0.000000507 0.000001123 0.000000873 0.000000726 0.000003795 -0.000002713 0.000001244 -0.000000160 -0.000000254 -0.000000764 0.000000092 0.000000202 0.000000288 0.000000483 0.000001165 0.000000098 -0.000008210 -0.000001036 -0.000001824 -0.000000057 0.000000217 -0.000000445 -0.000000050 0.000000966 0.000000365 -0.000000131 0.000000826 -0.000000367 0.000000157 -0.000000074 0.000000375 -0.000000293 -0.000000556 -0.000000755 -0.000000298 -0.000000845 -0.000000647 292.2703999999998 AuxInfo=1/0/N:19,22,17,18,20,21,13,14,15,16,11,8,12,6,5,10,9,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:34SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s4s5;s6;s2s3s5;s3s4;s1s6;s10;s8;s8;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000205779 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2703999999998 0 1 AuxInfo=1/0/N:19,22,17,18,20,21,13,14,15,16,11,8,12,6,5,10,9,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:34SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s4s5;s6;s2s3s5;s3s4;s1s6;s10;s8;s8;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31659.inp" -scrdir="/scratch/" chk=000205779-Freq.chk nprocshared=4 mem=3GB #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 000205779 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000122 0.000031 0.124794 0.029386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.241900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1688.5666137408 252 588 252 79 79 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 34 34 34 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 0 292.2703999999998 AuxInfo=1/0/N:19,22,17,18,20,21,13,14,15,16,11,8,12,6,5,10,9,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:34SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s4s5;s6;s2s3s5;s3s4;s1s6;s10;s8;s8;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.143448 0.000000 4.450037 2.324586 0.000000 2.760623 4.179365 2.368314 0.000000 2.676855 2.467939 2.413650 2.504098 0.000000 2.690657 3.201988 3.831926 3.728935 1.456870 0.000000 1.804480 3.669777 2.648064 1.366974 1.419955 2.406765 0.000000 4.109122 3.306710 4.717747 5.113213 2.652084 1.489392 3.846187 0.000000 4.053533 1.265374 1.439254 2.922950 1.464952 2.646756 2.453181 3.321196 0.000000 3.983591 3.632923 1.389751 1.340774 2.835293 4.268304 2.300360 5.449612 2.526750 0.000000 1.794165 4.526582 4.709424 3.863411 2.348638 1.392028 2.524112 2.503502 3.775507 4.770099 0.000000 5.204253 4.803603 2.486299 2.444865 4.317718 5.750338 3.676683 6.920128 3.856726 1.483002 6.191508 0.000000 5.166603 2.999195 4.835264 5.715538 3.261594 2.545865 4.594643 1.420340 3.428080 5.793719 3.703930 7.194389 0.000000 4.748017 4.491450 5.931363 6.162351 3.817579 2.514120 4.853597 1.422679 4.559249 6.604551 3.012903 8.074471 2.443417 0.000000 5.363744 6.078523 3.760940 2.827888 5.169575 6.510912 4.193951 7.820918 5.018518 2.494259 6.675882 1.422194 8.249762 8.901845 0.000000 6.497931 5.030240 2.947253 3.753311 5.205099 6.661635 4.850673 7.655936 4.379604 2.551341 7.300486 1.422483 7.720033 8.855760 2.449657 0.000000 6.464050 4.030642 6.097586 7.113977 4.645168 3.834301 5.988538 2.458169 4.698274 7.140784 4.873896 8.514141 1.410667 2.816075 9.615385 8.943488 0.000000 6.137595 5.239142 7.000616 7.479836 5.054071 3.817406 6.192067 2.465539 5.579946 7.814916 4.375832 9.271303 2.826035 1.411202 10.181901 9.941683 2.442333 0.000000 6.883799 5.053826 7.078044 7.897886 5.396312 4.338612 6.677501 2.850714 5.643689 8.054032 5.153301 9.472617 2.453182 2.447438 10.508280 9.987102 1.414402 1.413845 0.000000 6.725293 7.259115 4.940493 4.235195 6.549412 7.909373 5.601507 9.198306 6.284042 3.795906 8.079587 2.457213 9.572804 10.288818 1.407777 2.824500 10.920962 11.555058 11.848492 0.000000 7.661174 6.410762 4.356379 4.902718 6.579800 8.036124 6.110141 9.061159 5.789754 3.835607 8.604402 2.458857 9.123465 10.251535 2.824291 1.410528 10.337746 11.346824 11.392082 2.445853 0.000000 7.764776 7.407235 5.185933 5.101304 7.160930 8.589069 6.429301 9.757837 6.614149 4.325718 8.951907 2.843484 9.968408 10.905829 2.448428 2.449061 11.253104 12.092476 12.257114 1.415656 1.413790 0.000000 2.502344 5.424578 5.786786 4.895024 3.401394 2.223253 3.582785 2.834633 4.790363 5.850290 1.088664 7.258800 4.070415 2.901646 7.682140 8.385342 5.027855 4.143264 5.065492 9.077984 9.681738 9.995344 0.000000 5.473097 2.449351 1.024145 3.292285 3.321707 4.672571 3.671934 5.368973 2.068667 2.101551 5.657680 2.674973 5.288935 6.580124 4.079468 2.600910 6.432711 7.531906 7.473899 5.056502 3.965232 5.017027 6.721526 0.000000 5.181627 2.469347 4.212173 5.292650 3.031634 2.771833 4.335619 2.179748 2.920547 5.219113 3.999182 6.545049 1.092753 3.436900 7.656683 6.977795 2.170992 3.918684 3.439765 8.931799 8.360514 9.249000 4.553016 4.593002 0.000000 4.407784 5.086178 6.211455 6.109637 4.014660 2.714434 4.802564 2.180904 4.948699 6.705420 2.780398 8.157088 3.437289 1.096418 8.849220 9.052022 3.912120 2.173935 3.438523 10.238239 10.416204 10.957411 2.502755 6.940988 4.344576 0.000000 4.611466 6.268578 4.043946 2.436590 4.931764 6.144622 3.745536 7.545478 5.095793 2.661072 6.094380 2.163550 8.125002 8.548025 1.093661 3.430771 9.520086 9.885275 10.327063 2.187301 3.917700 3.448636 7.037382 4.590868 7.623863 8.395573 0.000000 6.772492 4.390131 2.663914 4.145491 5.065750 6.491124 5.016860 7.306427 3.988319 2.819171 7.316143 2.205508 7.208041 8.529548 3.458025 1.097007 8.341500 9.507962 9.429974 3.920902 2.154477 3.427697 8.401438 1.978177 6.428502 8.836705 4.353793 0.000000 7.314543 4.350888 6.491510 7.727283 5.340901 4.712937 6.697854 3.445742 5.175048 7.617761 5.807078 8.914781 2.170011 3.911610 10.086223 9.204459 1.095563 3.437156 2.179890 11.339940 10.567066 11.563753 6.009541 6.693515 2.490967 5.007586 10.080371 8.513595 0.000000 6.794677 6.231162 7.945983 8.316974 5.962987 4.687161 7.017441 3.454232 6.547510 8.713263 5.051617 10.167271 3.921756 2.174197 11.028328 10.871705 3.438363 1.095800 2.181071 12.404738 12.268457 12.980856 4.656555 8.488859 5.014363 2.498029 10.684879 10.462302 4.347356 0.000000 7.965303 5.954265 8.068283 8.978652 6.474996 5.434284 7.769264 3.946480 6.645112 9.093245 6.220211 10.493203 3.445764 3.441771 11.560963 10.946810 2.182714 2.182230 1.095772 12.888678 12.344192 13.253875 6.064479 8.398698 4.343442 4.344715 11.404608 10.337438 2.515263 2.517154 0.000000 7.117015 8.221197 5.897705 4.868427 7.299760 8.594449 6.219757 9.946975 7.185764 4.663732 8.612664 3.446780 10.407588 10.988447 2.170122 3.919677 11.779279 12.296841 12.664666 1.095180 3.439457 2.180623 9.557499 6.094452 9.802625 10.860053 2.521136 5.016048 12.241736 13.113141 13.722598 0.000000 8.634957 6.852753 5.012010 5.876312 7.346923 8.799661 7.018313 9.719338 6.404122 4.720121 9.471884 3.448179 9.662024 10.925267 3.919415 2.172146 10.801852 11.946106 11.895728 3.440035 1.095134 2.179429 10.556951 4.431185 8.860007 11.155951 5.012781 2.466273 10.942009 12.882290 12.800609 4.347149 0.000000 8.798007 8.451167 6.259710 6.169501 8.256230 9.683375 7.507938 10.851699 7.692870 5.420992 10.027861 3.938827 11.046288 11.997951 3.441256 3.440976 12.320623 13.181633 13.336171 2.183467 2.179727 1.095343 11.064154 6.034842 10.310514 12.041493 4.357850 4.325545 12.606551 14.067735 14.325716 2.515953 2.511699 0.000000 C18H12N2OS 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 0 292.2703999999998 AuxInfo=1/0/N:19,22,17,18,20,21,13,14,15,16,11,8,12,6,5,10,9,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:34SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s4s5;s6;s2s3s5;s3s4;s1s6;s10;s8;s8;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6736276 0.1249826 0.1071372 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= 12880 NPrTT= 66200 LenC2= 10677 LenP2D= 33890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.23D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 236 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1274.29895825471 -1273.65685144811 0.642106806592 -1274.28845929115 -0.631607843035 -1274.63248799665 -0.344028705503 -1274.63999337426 -0.007505377605 -1274.69220786616 -0.052214491903 -1274.69457781836 -0.002369952205 -1274.69482117085 -0.000243352486 -1274.69490975715 -0.000088586294 -1274.69492651984 -0.000016762691 -1274.69493195256 -0.000005432728 -1274.69502148118 -0.000089528617 -1274.69502572433 -0.000004243147 -1274.69502179823 0.000003926100 -1274.69502660856 -0.000004810332 -1274.69502681410 -0.000000205538 -1274.69502681939 -0.000000005293 -1274.69502681970 -0.000000000312 -1274.69502681984 -0.000000000133 -1274.69502681977 0.000000000068 -1274.69502682 20 1.269303850735e+03 -6.362003856369e+03 2.129438365074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212566 IEndB= 212566 NGot= 402653184 MDV= 402521015 LenX= 402521015 LenY= 402457070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.20D+03 2.25D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.43D+02 3.03D+00. 102 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.10D+00 1.64D-01. 102 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.51D-03 9.22D-03. 88 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.15D-06 8.71D-05. 24 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 8.83D-11 9.08D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.04D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 522 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.867 -4.529 241.708 -6.872 7.997 100.005 749.895 -18.479 609.413 -20.941 20.744 170.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3680.900S 2017-11-15T16:59:43.000+01:00 -88.12993 -18.74553 -14.06756 -14.02107 -10.02329 -10.01203 -9.98391 -9.94506 -9.93904 -9.93867 -9.93694 -9.93481 -9.92858 -9.92806 -9.92494 -9.92303 -9.91920 -9.90398 -9.90338 -9.90307 -9.90082 -9.89941 -7.73150 -5.75319 -5.74876 -5.74307 -0.96866 -0.92418 -0.85012 -0.81351 -0.79852 -0.77326 -0.72713 -0.71312 -0.69686 -0.69097 -0.67036 -0.65455 -0.61627 -0.60252 -0.56815 -0.55707 -0.55047 -0.54157 -0.52908 -0.49929 -0.49804 -0.48065 -0.45734 -0.44587 -0.42521 -0.42004 -0.41383 -0.41133 -0.39977 -0.39399 -0.38641 -0.38112 -0.37536 -0.36801 -0.36045 -0.35800 -0.35250 -0.33594 -0.33173 -0.32963 -0.32201 -0.31782 -0.30242 -0.29707 -0.27244 -0.25147 -0.24808 -0.24735 -0.24338 -0.22692 -0.22030 -0.21295 -0.19482 -0.10596 -0.06498 -0.05842 -0.05363 -0.03240 -0.02734 -0.01049 0.00511 0.03655 0.04988 0.07170 0.08979 0.09883 0.10457 0.10636 0.11171 0.11617 0.12071 0.13531 0.13702 0.13917 0.14434 0.15614 0.15981 0.16372 0.17040 0.18162 0.18811 0.19791 0.20093 0.21203 0.21618 0.22011 0.22888 0.23287 0.24150 0.25164 0.25907 0.26320 0.26416 0.26949 0.27598 0.27782 0.29183 0.30063 0.30154 0.31289 0.31571 0.32726 0.32991 0.33205 0.33815 0.34095 0.34495 0.34636 0.35111 0.35547 0.36430 0.36993 0.37358 0.37579 0.37640 0.38202 0.38764 0.39331 0.39614 0.40067 0.40585 0.40951 0.41428 0.41894 0.42792 0.43815 0.44404 0.44994 0.45585 0.45926 0.46744 0.47235 0.47828 0.48928 0.49673 0.50648 0.53231 0.53790 0.54728 0.55713 0.56658 0.57485 0.57940 0.59148 0.59944 0.60631 0.61244 0.62699 0.63861 0.63942 0.64403 0.65575 0.67125 0.67643 0.68771 0.68884 0.70829 0.71001 0.73461 0.74581 0.79065 0.81294 0.81788 0.84762 0.86459 0.87225 0.90667 0.91356 0.92157 0.92665 0.93310 0.94675 0.95915 0.96577 0.97627 0.98875 1.00876 1.03344 1.04158 1.05721 1.07468 1.08334 1.10270 1.11797 1.12757 1.14207 1.17255 1.17777 1.20097 1.22756 1.23277 1.27280 1.29419 1.33174 1.34122 1.41864 1.47424 1.50800 1.53388 1.73604 5.08041 5.10653 5.22634 7.47597 22.26291 22.33753 22.45115 22.48615 22.53521 22.54805 22.55848 22.57323 22.58355 22.60130 22.64079 22.66306 22.66939 22.68388 22.69152 22.74503 22.75777 22.78236 31.46113 31.56268 41.57289 191.74671 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 S O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.333607 -0.249013 -0.438742 0.029250 0.186365 0.478952 -0.540774 0.332460 0.092667 0.101234 -0.775973 0.312828 -0.347237 -0.404630 -0.351603 -0.325579 -0.243162 -0.237218 -0.241885 -0.226634 -0.250169 -0.228053 0.285783 0.340096 0.255074 0.240800 0.284288 0.201237 0.227631 0.224807 0.228076 0.235155 0.233721 0.236641 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O N N C C C C C C C C C C C C C C C C C C 0.333607 -0.249013 -0.098646 0.029250 0.186365 0.478952 -0.540774 0.332460 0.092667 0.101234 -0.490190 0.312828 -0.092164 -0.163829 -0.067315 -0.124341 -0.015530 -0.012411 -0.013810 0.008521 -0.016448 0.008588 0.00000 1.12441351e+00 7.27364251e-03 -3.87164220e-02 4.28867029e+02 -4.52946937e+00 2.41708392e+02 -6.87225798e+00 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