Gaussian 09 GINC-KIMIK2070 CBGUSER 000284411 EM64L-G09RevD.01 29-Mar-2018 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 290.2297999999998 0 1 AuxInfo=1/0/N:18,16,17,21,20,12,13,19,15,9,10,8,14,11,7,6,4,5,2,3,1/E:(2,3)(6,7)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:34SO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s7s8;s8;s1;s10;s10;s6s11;s11;s12;s13;s16s17;s14;s15;s19s20;s7;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6745.inp" -scrdir="/scratch/" chk=000284411.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 000284411 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 2 3 7 11 6 6 14 8 9 22 9 10 23 24 25 12 13 14 15 16 26 17 27 19 20 28 18 29 18 30 31 21 32 21 33 34 1.4581 1.445 1.7327 1.7767 1.2137 1.2219 1.4955 1.5259 1.5175 1.1111 1.5132 1.4912 1.1035 1.0911 1.095 1.4012 1.4042 1.3956 1.3961 1.398 1.0924 1.3967 1.0885 1.3999 1.4022 1.1018 1.398 1.0893 1.3992 1.089 1.0883 1.4 1.0944 1.3958 1.0916 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 4 4 5 1 1 1 8 9 7 7 9 9 10 7 7 8 8 24 8 8 12 1 1 14 10 10 16 10 10 17 6 6 11 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 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 3 7 11 7 11 11 5 14 14 8 9 22 22 22 10 23 10 23 23 24 25 24 25 25 12 13 13 14 15 15 16 26 26 17 27 27 11 19 19 20 28 28 18 29 29 18 30 30 17 31 31 21 32 32 21 33 33 20 34 34 119.1345 108.2121 104.5512 110.8259 106.9658 106.256 125.6606 117.8086 116.4568 120.6099 119.3197 113.1772 117.311 116.8651 120.5199 117.7468 120.5712 117.867 111.5095 118.6047 119.2031 119.9269 119.6309 110.8798 121.3616 118.7451 119.8799 125.1053 116.3967 118.3255 119.9028 120.1899 119.9055 119.9207 120.0324 120.0462 121.5522 116.5928 121.8405 120.7739 119.7835 119.4339 120.2418 119.7335 120.0243 120.1869 119.8642 119.9488 119.8678 120.0917 120.0403 119.0515 120.4112 120.5345 120.086 119.7254 120.1849 119.9099 119.6996 120.3899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 11 11 11 2 2 3 3 7 7 4 4 5 5 1 1 22 22 1 1 22 22 10 10 23 23 7 7 9 9 23 23 8 8 13 13 8 8 12 12 1 1 15 15 1 1 14 14 10 10 26 26 10 10 27 27 6 6 11 11 11 11 28 28 12 12 29 29 13 13 30 30 14 14 32 32 15 15 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 8 9 22 8 9 22 8 9 22 14 15 14 15 14 15 11 19 11 19 10 23 10 23 24 25 24 25 24 25 24 25 12 13 12 13 12 13 16 26 16 26 17 27 17 27 6 19 6 19 20 28 20 28 18 29 18 29 18 30 18 30 21 32 21 32 21 33 21 33 17 31 17 31 16 31 16 31 20 34 20 34 19 34 19 34 -57.3228 12.7114 156.2479 170.3382 -119.6276 23.9089 54.482 124.5162 -91.9473 -170.8887 4.2377 -43.6548 131.4716 74.779 -110.0946 146.0546 -35.3025 -36.8938 141.749 -141.8502 0.4328 3.2524 145.5353 139.5202 -0.8229 -2.7133 -143.0564 -1.8565 141.3249 -144.4218 -1.2403 35.1263 -146.2068 105.9953 -75.3377 -109.2861 69.3808 178.6542 -1.839 0.0021 179.509 -178.7033 1.5796 -0.0161 -179.7332 -7.1738 174.2547 177.7856 -0.7858 -175.7299 3.1912 -0.2586 178.6626 -0.0329 179.7587 -179.5411 0.2505 0.0607 -179.8472 179.7778 -0.1301 -177.5215 3.0736 1.1172 -178.2877 0.9566 -179.7393 -177.9683 1.3358 0.0774 179.9321 -179.7136 0.1411 -0.0913 -179.9462 179.8165 -0.0383 -0.3972 179.8952 179.0069 -0.7007 -0.6171 179.0884 -179.918 -0.2125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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= 12246 NPrTT= 62607 LenC2= 10926 LenP2D= 34893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.30D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00383 0.00970 0.01168 0.01582 0.01598 0.01755 0.01996 0.02038 0.02064 0.02088 0.02089 0.02101 0.02104 0.02106 0.02107 0.02110 0.02113 0.02115 0.02119 0.02124 0.02200 0.02352 0.02634 0.02899 0.03023 0.04065 0.04754 0.07885 0.09011 0.09302 0.10175 0.10480 0.10912 0.14295 0.14582 0.15597 0.15964 0.15995 0.15999 0.16000 0.16000 0.16001 0.16004 0.16031 0.16176 0.17275 0.18628 0.20131 0.21959 0.22000 0.22019 0.22741 0.23264 0.23546 0.24755 0.24856 0.25022 0.25480 0.25674 0.26086 0.27972 0.30214 0.30506 0.32529 0.32696 0.33289 0.33454 0.33944 0.34252 0.34474 0.34579 0.34620 0.34671 0.34741 0.34907 0.34962 0.34984 0.35092 0.40177 0.41591 0.41635 0.41764 0.44278 0.45168 0.45369 0.45715 0.45891 0.45927 0.46102 0.50372 0.56900 0.64319 0.88904 0.92004 0.97452 RFO step: Lambda=-1.28643461D-07. 1 2 0.00162567 0.00000089 0.00000042 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.10742 3.07230 3.58339 3.70980 2.43013 2.43987 2.80134 2.86799 2.86931 2.05900 2.93086 2.84484 2.07817 2.06749 2.06759 2.67851 2.68217 2.66710 2.65132 2.67183 2.07192 2.66759 2.07255 2.67211 2.67435 2.07288 2.67081 2.07059 2.67442 2.07073 2.07046 2.66330 2.06671 2.67084 2.06852 2.06804 2.09005 1.82965 1.78153 1.94107 1.89650 1.91493 2.16801 2.06575 2.04910 2.05013 2.02567 1.90614 2.15454 2.13479 2.10594 2.01239 2.14787 1.95274 2.01047 2.02439 2.05437 2.08267 2.02244 2.03311 2.12725 2.07781 2.07788 2.21108 1.96200 2.09887 2.10148 2.08934 2.09235 2.10391 2.08425 2.09502 2.13832 2.04429 2.09985 2.08821 2.06259 2.13205 2.09866 2.08989 2.09463 2.09648 2.09199 2.09471 2.08794 2.09807 2.09717 2.08519 2.06990 2.12807 2.09750 2.08637 2.09921 2.09645 2.08829 2.09844 -0.83660 0.38134 2.88047 -3.11951 -1.90158 0.59755 1.06496 2.28290 -1.50116 -3.05838 -0.07852 -0.83422 2.14564 1.29138 -2.01194 2.85143 -0.33103 -0.31619 2.78454 -2.46105 0.08453 0.01701 2.56260 2.46640 -0.05965 0.05832 -2.46774 -0.07361 2.49655 -2.58653 -0.01637 0.55562 -2.60963 1.79835 -1.36691 -1.99057 1.12736 3.12074 -0.01694 0.00281 -3.13487 -3.11860 0.02748 0.00001 -3.13710 -0.21633 2.96739 3.09847 -0.00100 -3.01061 0.10370 -0.01907 3.09523 -0.00361 3.13936 3.13407 -0.00615 -0.00206 -3.14085 3.13503 -0.00377 -3.08726 0.04676 0.01442 -3.13474 0.02579 -3.13097 -3.08739 0.03903 0.00154 -3.14142 -3.14143 -0.00120 0.00128 -3.13895 3.14006 -0.00017 -0.00767 3.13392 -3.14143 0.00017 -0.01241 3.12918 -3.13872 0.00288 0.00005 0.00023 -0.00008 -0.00012 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 -0.00002 0.00002 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 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 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 0.00027 -0.00046 -0.00045 -0.00009 -0.00009 -0.00008 0.00001 -0.00009 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 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-0.00018 0.00007 -0.00016 0.00009 -0.00002 -0.00025 -0.00006 -0.00029 0.00002 0.00008 0.00002 0.00008 0.00005 0.00005 0.00000 0.00001 0.00014 0.00019 -0.00010 -0.00005 0.00003 -0.00002 0.00028 0.00022 0.00000 0.00006 -0.00006 0.00000 -0.00003 -0.00009 -0.00004 -0.00010 0.00007 0.00007 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00001 0.00009 0.00018 -0.00012 -0.00030 0.00005 0.00002 0.00009 0.00008 0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00002 0.00005 0.00004 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00006 0.00013 -0.00006 0.00009 -0.00007 -0.00003 0.00003 0.00003 -0.00007 -0.00006 0.00002 0.00009 -0.00004 -0.00003 -0.00003 0.00002 0.00009 -0.00013 0.00003 0.00000 -0.00004 -0.00004 -0.00005 0.00007 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00001 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0.00002 0.00007 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00023 0.00011 0.00005 0.00028 0.00023 -0.00054 0.00004 -0.00004 0.00001 -0.00005 0.00026 0.00007 -0.00017 -0.00011 -0.00002 0.00003 0.00013 -0.00018 0.00003 0.00018 -0.00014 0.00017 -0.00014 -0.00006 0.00004 -0.00003 -0.00001 -0.00015 0.00014 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00007 0.00006 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00004 -0.00002 -0.00003 0.00004 0.00001 -0.00004 0.00003 0.00048 0.00054 0.00077 0.00050 0.00055 0.00078 0.00037 0.00043 0.00066 0.00107 0.00093 0.00095 0.00082 0.00111 0.00098 -0.00097 -0.00092 -0.00076 -0.00070 0.00048 0.00057 0.00024 0.00033 0.00004 0.00009 -0.00032 -0.00027 0.00026 0.00019 0.00029 0.00021 -0.00064 -0.00060 -0.00064 -0.00060 -0.00073 -0.00069 0.00005 0.00001 0.00001 -0.00003 -0.00007 -0.00001 -0.00003 0.00003 -0.00003 -0.00009 0.00011 0.00005 -0.00008 -0.00011 -0.00022 -0.00025 -0.00001 0.00000 0.00002 0.00004 0.00005 0.00005 -0.00001 -0.00001 0.00007 -0.00003 0.00012 0.00003 0.00022 0.00015 0.00025 0.00019 0.00004 0.00003 0.00002 0.00001 -0.00006 -0.00005 -0.00005 -0.00005 -0.00012 -0.00005 -0.00002 0.00005 -0.00005 -0.00012 0.00002 -0.00006 3.10750 3.07275 3.58281 3.70905 2.43009 2.43980 2.80135 2.86807 2.86926 2.05898 2.93084 2.84482 2.07816 2.06748 2.06761 2.67851 2.68219 2.66717 2.65134 2.67183 2.07194 2.66757 2.07256 2.67207 2.67434 2.07290 2.67082 2.07059 2.67443 2.07074 2.07046 2.66332 2.06672 2.67085 2.06852 2.06804 2.08982 1.82976 1.78157 1.94135 1.89673 1.91440 2.16805 2.06571 2.04911 2.05008 2.02592 1.90621 2.15436 2.13468 2.10592 2.01242 2.14800 1.95256 2.01050 2.02457 2.05422 2.08284 2.02230 2.03305 2.12729 2.07778 2.07787 2.21093 1.96214 2.09886 2.10150 2.08935 2.09233 2.10392 2.08423 2.09502 2.13830 2.04433 2.09983 2.08822 2.06251 2.13211 2.09865 2.08990 2.09464 2.09648 2.09199 2.09471 2.08795 2.09808 2.09716 2.08520 2.06985 2.12811 2.09749 2.08634 2.09925 2.09647 2.08825 2.09847 -0.83611 0.38188 2.88124 -3.11902 -1.90102 0.59833 1.06533 2.28333 -1.50050 -3.05731 -0.07759 -0.83327 2.14646 1.29250 -2.01096 2.85045 -0.33194 -0.31695 2.78384 -2.46057 0.08510 0.01726 2.56293 2.46644 -0.05956 0.05800 -2.46801 -0.07335 2.49674 -2.58624 -0.01616 0.55498 -2.61023 1.79770 -1.36751 -1.99130 1.12667 3.12079 -0.01693 0.00282 -3.13490 -3.11867 0.02747 -0.00002 -3.13707 -0.21635 2.96730 3.09857 -0.00095 -3.01068 0.10359 -0.01929 3.09499 -0.00362 3.13936 3.13409 -0.00611 -0.00200 -3.14080 3.13502 -0.00377 -3.08719 0.04673 0.01455 -3.13472 0.02601 -3.13082 -3.08714 0.03922 0.00158 -3.14138 -3.14141 -0.00119 0.00122 -3.13901 3.14001 -0.00022 -0.00779 3.13388 -3.14145 0.00022 -0.01245 3.12906 -3.13870 0.00282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000021 0.008151 0.001626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.317575e-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 1 1 1 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 2 3 7 11 6 6 14 8 9 22 9 10 23 24 25 12 13 14 15 16 26 17 27 19 20 28 18 29 18 30 31 21 32 21 33 34 1.6444 1.6258 1.8962 1.9631 1.286 1.2911 1.4824 1.5177 1.5184 1.0896 1.5509 1.5054 1.0997 1.0941 1.0941 1.4174 1.4193 1.4114 1.403 1.4139 1.0964 1.4116 1.0967 1.414 1.4152 1.0969 1.4133 1.0957 1.4152 1.0958 1.0956 1.4094 1.0937 1.4133 1.0946 1.0944 -DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-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 2 2 2 3 3 7 4 4 5 1 1 1 8 9 7 7 9 9 10 7 7 8 8 24 8 8 12 1 1 14 10 10 16 10 10 17 6 6 11 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 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 3 7 11 7 11 11 5 14 14 8 9 22 22 22 10 23 10 23 23 24 25 24 25 25 12 13 13 14 15 15 16 26 26 17 27 27 11 19 19 20 28 28 18 29 29 18 30 30 17 31 31 21 32 32 21 33 33 20 34 34 119.7512 104.8312 102.0739 111.2149 108.6613 109.7176 124.2181 118.3588 117.4048 117.464 116.0621 109.2138 123.4459 122.3143 120.6613 115.3015 123.0638 111.8835 115.1914 115.9887 117.7065 119.3279 115.8771 116.4886 121.8825 119.0498 119.054 126.6857 112.4142 120.2562 120.4059 119.7106 119.8831 120.5453 119.4186 120.0356 122.5169 117.1292 120.3123 119.6457 118.1775 122.1575 120.2446 119.7418 120.0135 120.1196 119.8623 120.0179 119.6302 120.2108 120.159 119.4726 118.5966 121.9293 120.1781 119.5402 120.276 120.1179 119.6502 120.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 11 11 11 2 2 3 3 7 7 4 4 5 5 1 1 22 22 1 1 22 22 10 10 23 23 7 7 9 9 23 23 8 8 13 13 8 8 12 12 1 1 15 15 1 1 14 14 10 10 26 26 10 10 27 27 6 6 11 11 11 11 28 28 12 12 29 29 13 13 30 30 14 14 32 32 15 15 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 8 9 22 8 9 22 8 9 22 14 15 14 15 14 15 11 19 11 19 10 23 10 23 24 25 24 25 24 25 24 25 12 13 12 13 12 13 16 26 16 26 17 27 17 27 6 19 6 19 20 28 20 28 18 29 18 29 18 30 18 30 21 32 21 32 21 33 21 33 17 31 17 31 16 31 16 31 20 34 20 34 19 34 19 -47.9334 21.8492 165.0385 -178.735 -108.9523 34.237 61.0177 130.8004 -86.0103 -175.2323 -4.4989 -47.7972 122.9362 73.9908 -115.2758 163.3747 -18.9664 -18.1166 159.5423 -141.0076 4.8435 0.9748 146.8259 141.3145 -3.418 3.3415 -141.391 -4.2176 143.0419 -148.1971 -0.9377 31.8348 -149.5208 103.0376 -78.318 -114.0515 64.593 178.8053 -0.9705 0.161 -179.6149 -178.6825 1.5744 0.0008 -179.7424 -12.3946 170.0189 177.5292 -0.0573 -172.4951 5.9416 -1.0929 177.3438 -0.2066 179.8721 179.5689 -0.3524 -0.1178 -179.9573 179.6238 -0.2157 -176.8871 2.679 0.8263 -179.6076 1.4779 -179.3913 -176.8944 2.2364 0.0882 -179.9898 -179.9907 -0.0687 0.0732 -179.8489 179.9124 -0.0096 -0.4394 179.5607 -179.9905 0.0096 -0.7109 179.2891 -179.8352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2297999999998 AuxInfo=1/0/N:18,16,17,21,20,12,13,19,15,9,10,8,14,11,7,6,4,5,2,3,1/E:(2,3)(6,7)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:34SO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s7s8;s8;s1;s10;s10;s6s11;s11;s12;s13;s16s17;s14;s15;s19s20;s7;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458134 0.000000 1.444955 2.503122 0.000000 4.278264 5.624306 3.853037 0.000000 2.962157 4.399984 2.879551 2.166905 0.000000 3.209405 4.577363 3.058795 1.213746 1.221910 0.000000 1.732746 2.589953 2.621186 4.707220 2.746195 3.540539 0.000000 2.832560 3.236175 4.023292 5.564336 3.649499 4.362288 1.525904 0.000000 2.807222 2.947502 3.778756 6.220513 4.211798 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0.75684 0.55792 0.77027 0.90330 0.95264 0.18626 0.11592 0.09784 1.17440 0.81409 0.75919 0.53094 0.76443 0.89417 0.95475 0.19186 0.00326 0.13281 1.17440 0.81410 0.75969 0.53298 0.77103 0.92807 0.91605 0.21599 0.12970 -0.04160 0.49314 0.16822 0.50893 0.21471 0.51107 0.22840 0.50552 0.20348 0.51495 0.20614 0.51930 0.23522 0.50145 0.19017 0.51894 0.24730 0.51926 0.24916 0.51915 0.24634 0.50704 0.21189 0.51460 0.23235 0.51437 0.23415 -2.6055 -5.2658 3.7093 6.9481 -124.3105 -129.6736 -130.2515 -17.1827 9.3081 -2.4301 3.7680 -1.5950 -2.1730 -17.1827 9.3081 -2.4301 -65.2004 -63.2741 46.8681 -13.1013 -57.0925 37.1659 -13.2633 -26.2611 -4.6588 -28.7778 -4688.7182 -1861.7154 -1394.4255 11.5482 -172.4662 -203.2974 -141.5565 -88.8181 -166.0492 -1079.0509 -1052.2054 -550.6284 -30.8049 -16.6609 -25.9451 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 0 290.2297999999998 AuxInfo=1/0/N:18,16,17,21,20,12,13,19,15,9,10,8,14,11,7,6,4,5,2,3,1/E:(2,3)(6,7)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:34SO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s7s8;s8;s1;s10;s10;s6s11;s11;s12;s13;s16s17;s14;s15;s19s20;s7;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644376 0.000000 1.625793 2.828508 0.000000 4.637415 6.123663 4.464529 0.000000 2.976512 4.576501 3.040851 2.277737 0.000000 3.410055 4.899140 3.479420 1.285967 1.291125 0.000000 1.896247 2.809990 2.910353 5.075893 2.906916 3.845639 0.000000 2.924653 3.251883 4.281650 5.898676 3.897181 4.671943 1.517674 0.000000 2.903644 3.044365 3.928523 6.592754 4.408227 5.358734 1.518374 1.550944 0.000000 4.228456 4.734097 5.462449 6.163238 4.280328 5.083527 2.626768 1.505426 2.686890 0.000000 1.963141 2.812185 2.922262 3.662143 2.859443 2.537483 3.156196 3.665368 4.356008 4.624941 0.000000 4.633058 5.524080 5.631885 5.376519 3.695960 4.488309 3.106775 2.555269 3.668136 1.417405 4.744413 0.000000 5.432191 5.638810 6.737337 7.526191 5.696357 6.467525 3.853351 2.521090 3.438340 1.419344 5.841812 2.444904 0.000000 3.025967 4.173522 3.518128 2.379538 2.372009 1.482404 3.902385 4.480926 5.298919 5.108207 1.411368 4.825898 6.401328 0.000000 2.814752 2.861282 3.916321 4.812014 4.247486 3.815284 4.085598 4.239261 4.978388 5.257341 1.403018 5.601303 6.267465 2.440473 0.000000 6.040936 6.912367 6.994337 6.197182 4.799742 5.508078 4.498613 3.848620 4.916536 2.456958 6.017839 1.413872 2.822363 5.937106 6.825025 0.000000 6.672268 7.002687 7.910740 8.131793 6.466785 7.211625 5.042776 3.825312 4.747483 2.458403 6.914092 2.825197 1.411626 7.274011 7.379067 2.445037 0.000000 6.933689 7.556998 8.025718 7.552459 6.095086 6.804530 5.307815 4.348070 5.363442 2.843142 6.993472 2.451443 2.449611 7.077949 7.626956 1.413331 1.415240 0.000000 4.316225 5.227227 4.807949 2.769016 3.606510 2.471569 5.229801 5.602211 6.568877 6.096620 2.450699 5.747625 7.288358 1.414020 2.831991 6.689379 8.049750 7.788569 0.000000 4.167006 4.247782 5.110676 5.016429 5.038070 4.294797 5.358493 5.394817 6.302399 6.203613 2.436292 6.395373 7.150449 2.814288 1.415205 7.470300 8.123306 8.270164 2.445988 0.000000 4.764240 5.252367 5.474358 4.174587 4.782087 3.771758 5.834599 5.985827 6.993004 6.579588 2.819839 6.463749 7.622612 2.438596 2.451796 7.413425 8.440316 8.350175 1.409358 1.413350 0.000000 2.478470 3.728953 2.976706 4.587418 2.311857 3.480809 1.089576 2.305058 2.293770 2.911637 3.566375 2.921090 4.224575 3.951883 4.723889 4.226177 5.213108 5.217634 5.313474 5.902929 6.148501 0.000000 2.945837 2.842882 4.507819 6.157210 4.387093 4.910462 2.222463 1.099722 2.210486 2.210214 3.374657 3.290178 2.925803 4.378014 3.589532 4.511661 4.251636 4.901631 5.343900 4.700577 5.472814 3.166535 0.000000 3.807637 4.067510 4.570469 7.137639 4.876924 5.971066 2.226724 2.294484 1.094066 2.925503 5.308453 3.794693 3.485619 6.123143 6.030138 4.871117 4.635275 5.226993 7.427492 7.340942 7.955638 2.581590 3.136759 0.000000 2.954049 2.519912 4.000395 7.188724 5.099637 5.924049 2.246636 2.254718 1.094124 3.559069 4.514814 4.653193 4.136882 5.656088 4.895976 5.909254 5.511332 6.272329 6.881324 6.261838 7.133716 3.160682 2.438677 1.860618 0.000000 4.103837 5.258794 4.906725 4.329495 2.652778 3.474225 2.802857 2.775225 3.777547 2.179819 4.121639 1.096415 3.439804 4.009633 5.167847 2.178501 3.921594 3.443178 4.997282 5.952559 5.882535 2.371817 3.510137 3.999916 4.755234 0.000000 5.575103 5.465926 6.949430 8.248060 6.355498 7.112785 4.127400 2.713301 3.361458 2.178672 6.133719 3.437821 1.096747 6.892923 6.384599 3.919099 2.178395 3.443484 7.790871 7.324269 7.978868 4.702875 2.877299 3.452109 3.804182 4.344949 0.000000 2.804321 2.217300 4.029203 5.766587 4.907287 4.685852 4.088326 4.134018 4.673839 5.325115 2.150616 5.926387 6.200045 3.421163 1.096923 7.195408 7.419883 7.861254 3.927817 2.204210 3.458689 4.910833 3.345867 5.763192 4.367405 5.628816 6.129872 0.000000 6.591645 7.631023 7.384035 5.963972 4.861563 5.488712 5.156396 4.729213 5.764591 3.446769 6.424434 2.176396 3.918065 6.105223 7.325595 1.095709 3.439380 2.178834 6.763589 7.865815 7.614954 4.703551 5.404144 5.699923 6.789060 2.503720 5.014798 7.823007 0.000000 7.597850 7.776735 8.877743 9.211943 7.551830 8.285936 5.985220 4.695964 5.507146 3.448949 7.867076 3.920976 2.175735 8.287659 8.226233 3.439175 1.095784 2.180661 9.022613 8.943883 9.324648 6.219901 5.016111 5.338790 6.165751 5.017375 2.506202 8.188286 4.346752 0.000000 8.001785 8.648493 9.058083 8.288640 6.980063 7.648824 6.378410 5.443664 6.432863 3.938781 7.989656 3.444785 3.442720 7.979310 8.617457 2.180892 2.182056 1.095639 8.604713 9.178822 9.178321 6.225705 5.976671 6.233841 7.343982 4.348361 4.348981 8.888803 2.512718 2.513880 0.000000 5.181792 6.232902 5.489258 2.408949 3.886552 2.638535 5.957630 6.375832 7.365073 6.702958 3.430458 6.143309 7.909475 2.162386 3.925202 6.935462 8.537397 8.105501 1.093654 3.449519 2.193793 5.873231 6.226425 8.146292 7.772119 5.325061 8.514944 5.020586 6.836345 9.529748 8.833418 0.000000 4.979692 4.745123 5.975605 6.086358 6.109931 5.389257 6.179782 6.069757 6.961403 6.894553 3.425289 7.210732 7.700490 3.908887 2.174512 8.249077 8.677392 8.930218 3.438951 1.094613 2.180756 6.823427 5.240631 8.029426 6.798916 6.871209 7.761433 2.539099 8.700291 9.413063 9.823140 4.360569 0.000000 5.856195 6.285567 6.524577 4.823870 5.731792 4.640259 6.904386 6.985887 8.049749 7.488020 3.914200 7.317016 8.466900 3.430043 3.444385 8.155503 9.198433 9.059904 2.170236 2.180076 1.094361 7.198739 6.437168 9.011133 8.186049 6.761788 8.834416 4.369621 8.291740 10.047419 9.820289 2.529249 2.516231 0.000000 0.3932397 0.1973511 0.1744953 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= 238 238 238 238 238 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 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= 12246 NPrTT= 62607 LenC2= 10746 LenP2D= 33950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.01D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1330.75208268440 -1330.87321798235 -0.121135297953 -1330.99732657392 -0.124108591569 -1328.50704587075 2.490280703166 -1331.33156572666 -2.824519855904 -1331.10536864959 0.226197077063 -1331.39623286908 -0.290864219486 -1331.46739655239 -0.071163683315 -1331.47186154040 -0.004464988007 -1331.47363085242 -0.001769312017 -1331.47371180612 -0.000080953702 -1331.47372491501 -0.000013108890 -1331.47372736002 -0.000002445012 -1331.47356147818 0.000165881842 -1331.47356354377 -0.000002065596 -1331.47356202080 0.000001522974 -1331.47356364890 -0.000001628096 -1331.47356379429 -0.000000145392 -1331.47356379671 -0.000000002423 -1331.47356379725 -0.000000000541 -1331.47356379728 -0.000000000023 -1331.47356379728 -0.000000000003 -1331.47356380 22 1.328414727500e+03 -6.833868114694e+03 2.318807807092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02507966e+00 -2.07171960e+00 1.45933384e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.069732536 -0.089863139 -0.005842097 0.003226448 0.083188496 0.158083031 0.108753512 0.068503785 -0.146516704 0.061215766 -0.039320073 -0.062145370 -0.072068021 0.044751500 -0.022088332 0.014278492 -0.011050389 0.070334018 -0.063436412 -0.003572330 -0.033278311 0.001284424 -0.007387107 0.007188641 -0.002286547 0.019304760 0.011227377 0.006152632 0.004137906 0.000576005 0.007097294 -0.043719843 0.011934733 0.007036903 -0.000970763 -0.005511787 -0.001194032 0.002433255 0.004124094 0.004269449 -0.004055219 -0.005567747 -0.001387690 0.006772664 0.015934264 0.001295821 -0.005743691 -0.008688502 -0.009272552 -0.000103965 0.005399953 -0.007427713 -0.006369339 -0.004309581 0.003520375 -0.005914222 -0.006285406 0.000929615 0.000542173 0.009537670 0.003861342 -0.010417856 -0.000557304 0.004419276 0.002001832 0.014596202 0.003144004 0.007149456 -0.000384378 -0.001157574 -0.003447226 -0.006092952 0.004328772 -0.004434106 0.002082723 0.000916669 0.000350479 0.000071277 -0.000241362 0.003370887 0.004359014 0.000331456 -0.000465366 -0.005609993 0.000495536 -0.002520006 -0.003655509 -0.004303465 -0.000168985 0.001994312 -0.003764374 -0.002873737 -0.001911008 -0.000893778 0.001766484 -0.001245844 0.000217706 -0.000113250 0.001867331 0.000390565 -0.001763067 0.000380179 0.158083031 0.033513066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1331.56370337533 -1331.56373978447 -0.000036409137 -1331.56373856581 0.000001218657 -1331.56374066810 -0.000002102289 -1331.56368487001 0.000055798090 -1331.56361047793 0.000074392081 -1331.56368426376 -0.000073785832 -1331.56368804920 -0.000003785436 -1331.56368917725 -0.000001128056 -1331.56368929794 -0.000000120689 -1331.56368929938 -0.000000001432 -1331.56368929953 -0.000000000153 -1331.56368929951 0.000000000020 -1331.56368929954 -0.000000000036 -1331.56368930 14 1.326110855561e+03 -6.676746733782e+03 2.242173479289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.297650 -18.824134 -18.824071 -18.765598 -18.764950 -14.234814 -10.008570 -9.987902 -9.965247 -9.962992 -9.959611 -9.957901 -9.955476 -9.946261 -9.931140 -9.930345 -9.916104 -9.915247 -9.915051 -9.914851 -9.913956 -7.889153 -5.908936 -5.907217 -5.906348 -1.135045 -0.980451 -0.970246 -0.878530 -0.844247 -0.830008 -0.782038 -0.765895 -0.737847 -0.695084 -0.683482 -0.677006 -0.656528 -0.597839 -0.586693 -0.577558 -0.558469 -0.540711 -0.530984 -0.524121 -0.492708 -0.490978 -0.483530 -0.477295 -0.466196 -0.447728 -0.440952 -0.437083 -0.432101 -0.412022 -0.408170 -0.397624 -0.386975 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1.326110855561D+03 PT7585.900S 2018-03-29T22:25:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 1.082095 -0.590480 -0.546209 -0.139593 -0.175958 0.023721 -0.475897 -0.258435 -0.494805 0.479849 -0.232567 -0.450777 -0.405960 0.386431 -0.225001 -0.236827 -0.233193 -0.241479 -0.329341 -0.219900 -0.200417 0.338641 0.276359 0.260528 0.290998 0.278910 0.245483 0.308379 0.233761 0.231581 0.234503 0.281069 0.253049 0.251485 0.00000 -14.23481 -10.00857 -9.98790 -9.96525 -9.96299 -9.95961 -9.95790 -9.95548 -9.94626 -9.93114 -9.93034 -9.91610 -9.91525 -9.91505 -9.91485 -9.91396 -7.88915 -5.90894 -5.90722 -5.90635 -1.13505 -0.98045 -0.97025 -0.87853 -0.84425 -0.83001 -0.78204 -0.76589 -0.73785 -0.69508 -0.68348 -0.67701 -0.65653 -0.59784 -0.58669 -0.57756 -0.55847 -0.54071 -0.53098 -0.52412 -0.49271 -0.49098 -0.48353 -0.47729 -0.46620 -0.44773 -0.44095 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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 0.74104 1.22736 0.97808 1.00491 1.13251 0.63531 1.79793 1.79620 1.79665 0.20901 0.20994 0.20820 0.71254 0.68168 0.70475 0.45850 0.50106 0.30155 1.13284 0.85894 0.97587 1.01461 1.23442 1.17169 0.86122 0.51640 0.48487 0.31072 1.13289 0.85888 0.98105 1.02482 1.09256 1.12577 1.03586 0.42329 0.43935 0.39810 1.13277 0.85880 0.99370 0.93136 1.08625 1.04547 1.15082 0.33572 0.32151 0.32444 1.13273 0.85884 0.98697 0.94200 0.95927 0.98438 1.35036 0.26311 0.28022 0.44285 1.15965 0.83047 0.89419 0.65034 0.95531 0.95646 0.99956 0.17500 0.18807 0.16909 1.17434 0.81400 0.73204 0.68821 0.73156 0.94914 0.93939 0.01320 0.14448 0.22453 1.17424 0.81413 0.73360 0.55956 0.87192 0.85817 0.92105 0.11885 0.05774 0.15244 1.17426 0.81430 0.73653 0.63089 0.88216 0.84800 0.93602 0.17588 0.08820 0.21382 1.17439 0.81397 0.75663 0.41087 0.88700 0.82874 0.87219 -0.16462 0.04988 -0.09790 1.17449 0.81381 0.74494 0.60985 0.80898 0.80579 0.92676 0.20812 -0.00243 0.08294 1.17439 0.81399 0.75087 0.58004 0.92419 0.82177 0.86631 0.19809 0.15819 0.14645 1.17439 0.81405 0.75154 0.55665 0.89603 0.83625 0.88039 0.04796 0.20720 0.22790 1.17438 0.81388 0.76573 0.38629 0.86606 0.92297 0.78621 0.09899 -0.16866 -0.05080 1.17440 0.81404 0.75871 0.55860 0.77099 0.91284 0.92736 0.16569 0.07431 0.06075 1.17442 0.81413 0.75616 0.52097 0.89591 0.82762 0.87926 -0.01169 0.18760 0.18274 1.17442 0.81415 0.75598 0.52321 0.91767 0.81930 0.86604 0.14882 0.12037 0.08774 1.17442 0.81417 0.75589 0.53232 0.90966 0.82949 0.86235 0.09255 0.18573 0.08061 1.17440 0.81402 0.75965 0.56091 0.77217 0.88407 0.95312 0.17602 0.13047 0.10200 1.17445 0.81410 0.76135 0.54179 0.76684 0.87189 0.95246 0.17826 0.02743 0.13330 1.17442 0.81414 0.75926 0.53708 0.78679 0.90827 0.90821 0.21058 0.13695 -0.04103 0.50285 0.17071 0.50796 0.20972 0.50910 0.22268 0.50350 0.19460 0.51417 0.22867 0.51546 0.24482 0.49929 0.17863 0.51557 0.25337 0.51581 0.25556 0.51557 0.25298 0.50507 0.20400 0.51255 0.23459 0.51258 0.23732 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.902783 -0.561578 -0.512557 -0.180854 -0.200728 0.021861 -0.410886 -0.261705 -0.500069 0.468855 -0.173255 -0.434297 -0.392352 0.404967 -0.217686 -0.227136 -0.227705 -0.237180 -0.326820 -0.221858 -0.194673 0.326440 0.282320 0.268221 0.301900 0.257155 0.239721 0.322081 0.231062 0.228626 0.231454 0.290933 0.252863 0.250096 0.00000 -9.66143699e-01 -2.08381815e+00 1.37953729e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4557 -5.2965 3.5064 6.8102 -119.9464 -131.1365 -131.9997 -18.4174 10.6574 -4.6915 7.7478 -3.4423 -4.3055 -18.4174 10.6574 -4.6915 -58.9787 -57.5082 40.0005 -14.5990 -68.3217 40.0109 -13.6987 -24.0783 -4.0788 -34.6380 -5217.2315 -2005.2671 -1477.8002 86.3075 -209.8219 -119.2063 -166.0839 -116.3036 -211.4950 -1181.3029 -1147.5861 -593.6610 -48.3680 -11.6132 10.3232 0 -1331.5636893 4.496E-9 4.439E-5 5.7603225,-2.5592895,-3.201033,-13.6929209,7.92348,-3.4880319 C01 [X(C15H13N1O4S1)] -0.9661437 -2.0838181 1.3795373 @ -0.000186425 -0.000247313 0.000075602 0.000014030 0.000019197 0.000053431 0.000144484 0.000118477 -0.000120949 0.000005360 0.000022120 0.000007601 0.000033922 -0.000007137 0.000010223 -0.000042826 0.000012537 -0.000013722 0.000095293 0.000017237 0.000019345 -0.000024153 -0.000009838 0.000016519 -0.000015752 -0.000012354 -0.000002941 0.000012520 0.000000652 0.000000776 -0.000070636 0.000136084 -0.000003449 -0.000008537 -0.000000830 -0.000003067 -0.000004595 -0.000012526 -0.000002564 0.000032216 -0.000047020 -0.000014459 0.000017522 -0.000031330 0.000018312 0.000007913 0.000007086 -0.000009907 0.000003722 0.000004473 -0.000003121 0.000002253 0.000002144 -0.000006379 0.000004315 0.000016543 0.000006719 -0.000006885 0.000000955 -0.000005849 -0.000005614 -0.000000597 -0.000004351 -0.000003643 0.000001020 0.000006891 -0.000004318 0.000006955 0.000004155 -0.000000234 0.000002081 0.000011716 0.000010116 -0.000009901 0.000009200 0.000005300 0.000004541 -0.000004573 -0.000001509 -0.000002999 0.000001513 -0.000009258 0.000004643 0.000001226 0.000003112 0.000006317 -0.000007705 -0.000001402 -0.000002105 -0.000006098 0.000001317 0.000001024 -0.000008640 -0.000004158 0.000005784 -0.000014729 -0.000005455 -0.000004463 -0.000001170 0.000002004 -0.000001459 -0.000009553 290.2297999999998 AuxInfo=1/0/N:18,16,17,21,20,12,13,19,15,9,10,8,14,11,7,6,4,5,2,3,1/E:(2,3)(6,7)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:34SO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s7s8;s8;s1;s10;s10;s6s11;s11;s12;s13;s16s17;s14;s15;s19s20;s7;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000284411 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2297999999998 0 1 AuxInfo=1/0/N:18,16,17,21,20,12,13,19,15,9,10,8,14,11,7,6,4,5,2,3,1/E:(2,3)(6,7)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:34SO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s7s8;s8;s1;s10;s10;s6s11;s11;s12;s13;s16s17;s14;s15;s19s20;s7;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7594.inp" -scrdir="/scratch/" chk=000284411-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 000284411 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000247 0.000060 0.079025 0.023627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.164417e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.8987244133 244 568 244 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 0 290.2297999999998 AuxInfo=1/0/N:18,16,17,21,20,12,13,19,15,9,10,8,14,11,7,6,4,5,2,3,1/E:(2,3)(6,7)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:34SO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s7s8;s8;s1;s10;s10;s6s11;s11;s12;s13;s16s17;s14;s15;s19s20;s7;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644377 0.000000 1.625793 2.828508 0.000000 4.637414 6.123663 4.464529 0.000000 2.976511 4.576501 3.040851 2.277737 0.000000 3.410055 4.899140 3.479420 1.285967 1.291125 0.000000 1.896247 2.809990 2.910353 5.075892 2.906915 3.845639 0.000000 2.924653 3.251883 4.281649 5.898675 3.897181 4.671943 1.517673 0.000000 2.903644 3.044365 3.928524 6.592754 4.408227 5.358734 1.518374 1.550944 0.000000 4.228456 4.734097 5.462449 6.163237 4.280328 5.083527 2.626767 1.505426 2.686890 0.000000 1.963141 2.812185 2.922262 3.662143 2.859443 2.537483 3.156196 3.665368 4.356008 4.624941 0.000000 4.633058 5.524080 5.631886 5.376519 3.695960 4.488310 3.106775 2.555269 3.668136 1.417404 4.744413 0.000000 5.432191 5.638810 6.737337 7.526191 5.696356 6.467525 3.853351 2.521091 3.438340 1.419344 5.841812 2.444904 0.000000 3.025966 4.173523 3.518128 2.379538 2.372009 1.482404 3.902385 4.480926 5.298919 5.108207 1.411368 4.825898 6.401327 0.000000 2.814752 2.861282 3.916321 4.812014 4.247486 3.815284 4.085598 4.239261 4.978388 5.257340 1.403018 5.601303 6.267465 2.440473 0.000000 6.040936 6.912367 6.994337 6.197182 4.799742 5.508078 4.498613 3.848620 4.916537 2.456958 6.017839 1.413873 2.822363 5.937106 6.825026 0.000000 6.672267 7.002686 7.910739 8.131793 6.466784 7.211624 5.042775 3.825311 4.747482 2.458403 6.914091 2.825196 1.411625 7.274010 7.379067 2.445038 0.000000 6.933688 7.556998 8.025717 7.552459 6.095086 6.804530 5.307815 4.348070 5.363442 2.843142 6.993472 2.451442 2.449611 7.077948 7.626957 1.413332 1.415240 0.000000 4.316225 5.227227 4.807949 2.769016 3.606511 2.471569 5.229801 5.602211 6.568877 6.096620 2.450699 5.747626 7.288358 1.414020 2.831991 6.689379 8.049749 7.788570 0.000000 4.167007 4.247783 5.110676 5.016430 5.038070 4.294797 5.358494 5.394817 6.302400 6.203613 2.436292 6.395374 7.150449 2.814288 1.415206 7.470300 8.123307 8.270165 2.445988 0.000000 4.764240 5.252368 5.474358 4.174587 4.782087 3.771758 5.834599 5.985827 6.993004 6.579588 2.819839 6.463749 7.622612 2.438596 2.451796 7.413426 8.440316 8.350176 1.409358 1.413349 0.000000 2.478470 3.728952 2.976707 4.587418 2.311857 3.480809 1.089576 2.305057 2.293770 2.911636 3.566375 2.921090 4.224575 3.951883 4.723889 4.226177 5.213108 5.217634 5.313475 5.902930 6.148501 0.000000 2.945837 2.842882 4.507819 6.157210 4.387092 4.910462 2.222463 1.099722 2.210485 2.210214 3.374658 3.290177 2.925802 4.378014 3.589533 4.511661 4.251635 4.901630 5.343900 4.700578 5.472815 3.166534 0.000000 3.807637 4.067510 4.570469 7.137639 4.876923 5.971065 2.226724 2.294484 1.094067 2.925503 5.308453 3.794693 3.485620 6.123143 6.030139 4.871117 4.635274 5.226992 7.427492 7.340943 7.955638 2.581590 3.136759 0.000000 2.954049 2.519912 4.000394 7.188724 5.099637 5.924048 2.246636 2.254718 1.094123 3.559069 4.514814 4.653193 4.136882 5.656088 4.895976 5.909255 5.511332 6.272328 6.881324 6.261839 7.133716 3.160682 2.438676 1.860618 0.000000 4.103836 5.258794 4.906724 4.329495 2.652778 3.474224 2.802857 2.775225 3.777547 2.179819 4.121638 1.096416 3.439805 4.009633 5.167847 2.178502 3.921594 3.443178 4.997282 5.952559 5.882535 2.371817 3.510137 3.999916 4.755234 0.000000 5.575103 5.465926 6.949430 8.248060 6.355498 7.112785 4.127400 2.713301 3.361458 2.178672 6.133718 3.437820 1.096747 6.892923 6.384599 3.919099 2.178394 3.443483 7.790871 7.324269 7.978868 4.702874 2.877298 3.452109 3.804182 4.344949 0.000000 2.804321 2.217300 4.029203 5.766587 4.907287 4.685853 4.088326 4.134018 4.673839 5.325115 2.150616 5.926387 6.200045 3.421163 1.096924 7.195408 7.419883 7.861254 3.927818 2.204211 3.458689 4.910833 3.345867 5.763192 4.367404 5.628816 6.129871 0.000000 6.591644 7.631023 7.384035 5.963973 4.861563 5.488712 5.156395 4.729213 5.764591 3.446769 6.424434 2.176395 3.918065 6.105223 7.325595 1.095708 3.439379 2.178834 6.763590 7.865816 7.614955 4.703550 5.404143 5.699922 6.789059 2.503721 5.014797 7.823007 0.000000 7.597850 7.776735 8.877743 9.211943 7.551830 8.285936 5.985220 4.695964 5.507146 3.448949 7.867075 3.920975 2.175735 8.287658 8.226233 3.439175 1.095784 2.180661 9.022613 8.943883 9.324648 6.219901 5.016110 5.338790 6.165751 5.017375 2.506202 8.188286 4.346751 0.000000 8.001785 8.648493 9.058083 8.288640 6.980063 7.648824 6.378410 5.443665 6.432863 3.938782 7.989656 3.444785 3.442720 7.979310 8.617457 2.180892 2.182057 1.095640 8.604714 9.178823 9.178321 6.225705 5.976670 6.233841 7.343982 4.348361 4.348981 8.888803 2.512718 2.513880 0.000000 5.181792 6.232902 5.489259 2.408949 3.886552 2.638536 5.957630 6.375832 7.365073 6.702957 3.430458 6.143309 7.909475 2.162386 3.925202 6.935462 8.537397 8.105501 1.093654 3.449519 2.193793 5.873231 6.226425 8.146292 7.772119 5.325060 8.514943 5.020586 6.836345 9.529747 8.833418 0.000000 4.979692 4.745124 5.975605 6.086358 6.109931 5.389257 6.179782 6.069758 6.961404 6.894553 3.425289 7.210733 7.700490 3.908887 2.174513 8.249077 8.677392 8.930218 3.438950 1.094613 2.180755 6.823427 5.240632 8.029426 6.798916 6.871209 7.761433 2.539099 8.700291 9.413063 9.823141 4.360569 0.000000 5.856194 6.285567 6.524576 4.823870 5.731792 4.640259 6.904386 6.985887 8.049748 7.488019 3.914199 7.317016 8.466900 3.430043 3.444384 8.155503 9.198433 9.059904 2.170235 2.180075 1.094360 7.198739 6.437168 9.011133 8.186049 6.761788 8.834416 4.369621 8.291740 10.047419 9.820289 2.529249 2.516230 0.000000 C15H13NO4S 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 0 290.2297999999998 AuxInfo=1/0/N:18,16,17,21,20,12,13,19,15,9,10,8,14,11,7,6,4,5,2,3,1/E:(2,3)(6,7)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:34SO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s7s8;s8;s1;s10;s10;s6s11;s11;s12;s13;s16s17;s14;s15;s19s20;s7;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3932398 0.1973511 0.1744953 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= 12246 NPrTT= 62607 LenC2= 10746 LenP2D= 33950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.01D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1330.77482934218 -1330.79111406274 -0.016284720562 -1327.56160268442 3.229511378320 -1330.54272688447 -2.981124200046 -1328.45539728062 2.087329603850 -1331.51054611145 -3.055148830833 -1331.48320874869 0.027337362762 -1331.36055002044 0.122658728252 -1331.55039126455 -0.189841244109 -1331.56178238359 -0.011391119039 -1331.56334203930 -0.001559655712 -1331.56363522389 -0.000293184591 -1331.56368764058 -0.000052416692 -1331.56369684110 -0.000009200520 -1331.56370120072 -0.000004359623 -1331.56370351049 -0.000002309762 -1331.56364970017 0.000053810318 -1331.56365119552 -0.000001495354 -1331.56364672872 0.000004466808 -1331.56365168955 -0.000004960832 -1331.56365260881 -0.000000919264 -1331.56365266485 -0.000000056042 -1331.56365266992 -0.000000005069 -1331.56365267048 -0.000000000559 -1331.56365267067 -0.000000000187 -1331.56365267064 0.000000000032 -1331.56365267 26 1.326111087979e+03 -6.676746910676e+03 2.242173445613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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= 402652596 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= 790000000 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= 1.30D-14 1.00D-09 XBig12= 5.32D+02 9.74D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 4.09D+02 5.16D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.21D+00 1.33D-01. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 8.99D-04 2.63D-03. 89 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.70D-07 3.91D-05. 17 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.16D-11 4.15D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 4.76D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 517 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.868 -15.253 210.656 7.483 13.036 181.428 395.058 -64.928 480.187 -2.991 70.067 435.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4236.900S 2018-03-29T22:43:29.000+02:00 -88.29765 -18.82410 -18.82406 -18.76560 -18.76495 -14.23480 -10.00855 -9.98789 -9.96524 -9.96299 -9.95961 -9.95789 -9.95547 -9.94626 -9.93114 -9.93036 -9.91612 -9.91526 -9.91507 -9.91486 -9.91398 -7.88916 -5.90894 -5.90722 -5.90635 -1.13503 -0.98044 -0.97025 -0.87853 -0.84424 -0.83001 -0.78205 -0.76589 -0.73785 -0.69509 -0.68349 -0.67701 -0.65653 -0.59784 -0.58670 -0.57756 -0.55847 -0.54071 -0.53099 -0.52411 -0.49269 -0.49098 -0.48353 -0.47729 -0.46619 -0.44773 -0.44095 -0.43709 -0.43210 -0.41203 -0.40818 -0.39763 -0.38698 -0.38134 -0.37844 -0.37244 -0.36137 -0.35832 -0.33891 -0.31824 -0.31518 -0.30352 -0.29742 -0.29017 -0.28569 -0.28220 -0.27933 -0.26150 -0.25415 -0.24479 -0.23896 -0.23683 -0.23550 -0.22690 -0.16066 -0.09762 -0.08553 -0.07533 -0.05066 -0.04702 -0.03932 -0.01291 0.00656 0.04604 0.05903 0.06224 0.07679 0.08269 0.08546 0.09514 0.09735 0.10225 0.11028 0.11635 0.12625 0.13244 0.13612 0.14759 0.15127 0.16252 0.16334 0.18420 0.19159 0.19534 0.20118 0.20520 0.21378 0.22883 0.23014 0.23396 0.23971 0.24725 0.25789 0.26012 0.26928 0.27156 0.28296 0.29125 0.29443 0.30368 0.30659 0.31288 0.32020 0.32787 0.33354 0.33741 0.34163 0.34698 0.35417 0.35578 0.35823 0.36382 0.36784 0.37555 0.38407 0.38862 0.39253 0.40169 0.40726 0.40916 0.41336 0.42039 0.43099 0.43609 0.44522 0.45498 0.45963 0.48213 0.48980 0.49164 0.49738 0.51017 0.52862 0.53167 0.55042 0.56560 0.57231 0.57880 0.58368 0.60475 0.60679 0.61028 0.61747 0.63730 0.64845 0.65350 0.66052 0.67233 0.68707 0.70681 0.70885 0.72913 0.74138 0.77936 0.78417 0.79477 0.80242 0.82387 0.84471 0.84664 0.88202 0.88651 0.90122 0.91227 0.92423 0.93394 0.96016 0.97103 0.98126 0.98672 0.99503 1.01196 1.04126 1.05401 1.07769 1.10291 1.10723 1.12179 1.15619 1.18291 1.19487 1.22056 1.24154 1.27374 1.29875 1.32893 1.36573 1.41237 1.42747 1.43086 1.48267 1.55653 1.57405 1.73165 5.09650 5.15360 5.17589 7.42266 22.22096 22.29451 22.48093 22.49911 22.52901 22.53417 22.54701 22.60633 22.61408 22.61638 22.63156 22.66535 22.67533 22.73206 22.77171 31.32082 41.41872 41.44075 41.45328 41.53286 191.66838 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.902627 -0.561549 -0.512546 -0.180853 -0.200837 0.021733 -0.410752 -0.261588 -0.500150 0.468627 -0.173176 -0.434086 -0.392312 0.405104 -0.217670 -0.227114 -0.227697 -0.237156 -0.326766 -0.221858 -0.194709 0.326361 0.282345 0.268244 0.301908 0.257032 0.239711 0.322067 0.231045 0.228622 0.231460 0.290977 0.252845 0.250112 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 S O O O O N C C C C C C C C C C C C C C C 0.902627 -0.561549 -0.512546 -0.180853 -0.200837 0.021733 -0.084391 0.020757 0.070002 0.468627 -0.173176 -0.177054 -0.152601 0.405104 0.104397 0.003931 0.000925 -0.005696 -0.035789 0.030987 0.055403 0.00000 -7.44240583e-01 -1.25989147e+00 2.24472063e+00 2.24868159e+02 -1.52527242e+01 2.10655555e+02 7.48346862e+00 1.30362106e+01 1.81428140e+02 -8.1445 -3.4151 -0.0013 0.0010 0.0016 5.2199 20.8952 22.9933 29.3871 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 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 20.3003 22.9413 29.3576 47.4796 69.2156 109.2740 113.6812 127.0346 145.3635 163.4159 181.7506 211.6454 238.0361 241.8858 271.4014 299.9031 327.2575 374.1970 388.9449 401.3142 405.5961 425.5950 474.9242 481.0468 503.1723 533.0815 560.9145 611.2685 615.7121 624.4544 662.0958 670.4818 705.7516 725.3864 737.5412 767.8666 789.6741 790.6203 793.1757 852.0889 859.7765 903.5311 907.3090 921.7228 926.0662 945.5731 981.7242 986.5600 988.8540 990.7634 993.3191 999.8430 1011.7274 1028.4288 1032.0958 1077.6855 1081.2905 1096.3432 1097.6262 1120.1132 1135.5203 1173.7535 1173.9370 1180.3245 1190.8822 1206.2385 1221.7900 1230.7957 1250.1306 1320.5372 1371.7788 1377.4791 1379.1156 1396.7886 1424.5526 1434.6988 1439.9691 1443.0862 1489.6283 1577.0946 1588.2909 1589.6092 1614.7723 3079.9274 3103.5613 3121.9632 3125.4953 3129.7939 3137.2455 3148.4106 3153.1362 3164.8850 3169.0376 3183.3350 3212.6253 3220.2993 5.9689 5.0700 5.1998 9.2360 6.3088 5.5934 4.9307 7.5546 4.8627 6.1090 9.2958 7.0993 7.2648 7.6776 5.8896 5.6455 4.5376 9.0714 8.4575 3.9055 2.9046 4.1287 4.3175 5.2375 4.4469 6.2598 3.5755 3.8617 6.3715 6.4408 5.5583 8.6557 1.9967 3.3960 2.6258 1.8406 9.8336 8.6756 1.4745 3.2209 1.4421 1.4850 1.4077 3.2960 2.0115 2.8361 1.4064 2.1118 2.1817 3.0234 2.5391 1.3470 1.3695 2.0482 2.4547 1.2101 1.5091 1.4673 1.7481 1.3830 1.8305 1.0690 1.0593 1.8188 1.1159 1.7391 9.7657 1.3737 1.4623 1.3504 2.5749 6.4646 6.2623 9.9390 2.2900 1.9480 2.3728 1.3291 2.5217 6.3450 7.0468 6.0853 6.0599 1.0866 1.0553 1.0856 1.0878 1.0900 1.0920 1.0963 1.0890 1.1016 1.0939 1.0990 1.1098 1.0989 0.0014 0.0016 0.0026 0.0123 0.0178 0.0394 0.0375 0.0718 0.0605 0.0961 0.1809 0.1874 0.2425 0.2647 0.2556 0.2992 0.2863 0.7484 0.7538 0.3706 0.2815 0.4406 0.5738 0.7141 0.6633 1.0481 0.6628 0.8502 1.4231 1.4798 1.4356 2.2926 0.5860 1.0528 0.8416 0.6394 3.6129 3.1951 0.5466 1.3778 0.6281 0.7143 0.6828 1.6498 1.0164 1.4940 0.7986 1.2110 1.2569 1.7486 1.4761 0.7934 0.8259 1.2763 1.5406 0.8281 1.0395 1.0391 1.2409 1.0223 1.3906 0.8677 0.8601 1.4929 0.9324 1.4909 8.5890 1.2260 1.3465 1.3874 2.8548 7.2270 7.0176 11.4249 2.7381 2.3624 2.8988 1.6308 3.2968 9.2982 10.4737 9.0596 9.3098 6.0728 5.9888 6.2341 6.2610 6.2908 6.3323 6.4030 6.3790 6.5012 6.4725 6.5616 6.7484 6.7142 0.6462 1.3481 0.2318 1.4373 1.5179 1.9955 0.1741 2.1243 0.2721 2.9773 4.9319 0.8373 7.8213 0.4324 15.3454 2.2344 11.7438 20.7258 2.5830 3.7831 0.2039 5.3849 16.4630 30.5946 40.0343 0.6263 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