Gaussian 09 GINC-KIMIK2027 CBGUSER 000195334 EM64L-G09RevD.01 1-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 264.21569999999986 0 1 AuxInfo=1/0/N:19,17,8,16,14,10,11,18,12,13,9,7,15,6,5,4,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,18.1/rA:33SOO1ONNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s5;s7;s5;s1s9;s8;s11;s6s12;s6s11;s2s3s9;s12;s13;s4s16;s17s18;s7;s8;s8;s9;s5;s10;s10;s14;s6;s16;s17;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7743.inp" -scrdir="/scratch/" chk=000195334.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195334 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 16 16 17 17 18 19 7 10 15 32 15 18 33 7 9 24 13 14 28 8 20 11 21 22 10 15 23 25 26 12 14 13 16 17 27 18 29 19 30 19 31 1.8566 1.8214 1.3755 0.9967 1.2056 1.3794 0.9869 1.4746 1.4893 1.0275 1.4086 1.4023 0.9997 1.5295 1.1184 1.4825 1.1149 1.1146 1.5336 1.533 1.1274 1.1085 1.1041 1.4412 1.3921 1.4377 1.4085 1.4112 1.078 1.3863 1.0829 1.3789 1.0867 1.4267 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 18 7 7 9 13 13 14 1 1 1 5 5 8 7 7 7 11 11 21 5 5 5 10 10 15 1 1 1 9 9 25 8 8 12 11 11 13 6 6 12 6 6 11 2 2 3 12 12 18 13 13 19 4 4 16 17 17 18 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 10 32 33 9 24 24 14 28 28 5 8 20 8 20 20 11 21 22 21 22 22 10 15 23 15 23 23 9 25 26 25 26 26 12 14 14 13 16 16 12 17 17 11 27 27 3 9 9 18 29 29 19 30 30 16 19 19 18 31 31 94.2022 112.3328 111.9116 112.3426 111.4688 110.1819 108.4316 125.4977 126.0658 104.9738 109.7169 108.1805 111.8596 111.1614 110.7255 110.875 110.9853 109.0562 111.0114 110.2321 104.4851 112.5584 105.7895 109.2634 113.1545 110.0984 105.644 106.634 109.2909 108.8265 112.509 112.1109 107.4059 126.0419 126.4863 107.4712 107.013 133.5366 119.4504 107.4996 130.2468 122.2535 109.5842 121.8731 128.5418 119.8472 112.5535 127.5765 116.8901 120.413 122.6964 117.7998 120.784 121.4161 122.6892 113.3381 123.9726 119.6334 122.084 118.2825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 10 10 10 7 7 7 32 32 33 33 9 9 9 24 24 24 7 7 7 24 24 24 14 14 28 28 13 13 28 28 1 1 1 5 5 5 20 20 20 7 7 21 21 22 22 5 5 5 15 15 15 23 23 23 5 5 10 10 23 23 8 8 14 14 8 8 12 12 11 11 16 16 11 11 13 13 6 6 12 12 12 12 29 29 13 13 30 30 4 4 16 16 1 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 10 10 10 15 15 18 18 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 8 20 9 25 26 3 9 16 19 1 8 20 1 8 20 10 15 23 10 15 23 12 17 12 17 11 27 11 27 11 21 22 11 21 22 11 21 22 12 14 12 14 12 14 1 25 26 1 25 26 1 25 26 2 3 2 3 2 3 13 16 13 16 6 27 6 27 6 17 6 17 18 29 18 29 19 30 19 30 4 19 4 19 18 31 18 31 17 31 17 31 -26.5777 93.7721 -145.3386 14.4889 -107.3739 135.6137 -3.0191 178.5875 0.8755 -179.216 31.8292 -87.0906 148.5643 -92.3963 148.6838 24.3387 -22.6206 101.4319 -145.26 102.315 -133.6325 -20.3243 0.1664 -179.8866 179.4074 -0.6457 -0.1957 179.4945 -179.4312 0.259 75.3969 -48.4711 -163.0486 -168.5306 67.6014 -46.9761 -43.9424 -167.8104 77.6121 90.2018 -89.4815 -145.9452 34.3716 -30.6599 149.6569 1.4753 121.279 -117.5313 -118.4001 1.4036 122.5933 123.6441 -116.5522 4.6374 -92.0423 89.716 31.6358 -146.6059 152.1583 -26.0834 -179.7725 0.2435 -0.0395 179.9766 179.8758 0.2121 0.1443 -179.5194 -0.078 179.9699 179.9086 -0.0435 179.9708 0.213 -0.0116 -179.7693 -179.921 0.0659 0.0191 -179.9939 179.991 0.0923 -0.2573 179.8441 0.0576 179.9936 -179.9292 0.0067 179.974 0.0357 -0.1189 179.9427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 198 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9356 LenP2D= 30144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.36D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00284 0.00433 0.00702 0.01041 0.01483 0.01618 0.01722 0.01737 0.01813 0.01941 0.01961 0.01979 0.02002 0.02022 0.02054 0.02132 0.02155 0.02204 0.02355 0.03367 0.03749 0.04218 0.04322 0.04502 0.04745 0.05127 0.05462 0.05669 0.06560 0.07359 0.07996 0.09339 0.09789 0.10340 0.10927 0.12977 0.13170 0.14954 0.15940 0.15996 0.15999 0.16001 0.16032 0.16151 0.16827 0.17789 0.19593 0.20336 0.21741 0.22367 0.22767 0.22949 0.23540 0.24577 0.24796 0.24927 0.25037 0.25250 0.27119 0.28758 0.29423 0.29864 0.31008 0.31781 0.31976 0.32181 0.32588 0.32837 0.33230 0.33869 0.34628 0.35015 0.35305 0.35325 0.35630 0.36362 0.37315 0.40533 0.41521 0.42431 0.43117 0.43516 0.43757 0.45921 0.46827 0.47523 0.47929 0.48600 0.49446 0.49678 0.50383 0.93999 RFO step: Lambda=-1.44670327D-07. 1 2 3 0.00228714 0.00000257 0.00000000 0.00000146 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.69545 3.56972 2.64630 1.88092 2.36153 2.67292 1.86893 2.75898 2.81571 1.93721 2.65001 2.64603 1.92190 2.92901 2.08543 2.84667 2.08466 2.09413 2.96071 2.89770 2.08704 2.07856 2.07968 2.74682 2.64010 2.71911 2.68807 2.66888 2.05579 2.66147 2.07526 2.65751 2.07016 2.69406 2.06686 1.51224 1.90625 1.92741 1.99121 1.96315 1.93746 1.90520 2.18952 2.18846 1.82968 1.93139 1.85506 1.99906 1.92176 1.91986 1.96841 1.90928 1.85555 1.95154 1.91890 1.85427 1.92163 1.92144 1.89638 1.96899 1.92076 1.83166 1.86769 1.90606 1.88718 1.94043 1.94357 1.91720 2.20098 2.22321 1.85814 1.87729 2.32567 2.08021 1.86794 2.28404 2.13120 1.91621 2.11744 2.24934 2.13057 1.96914 2.18336 2.06506 2.10790 2.11020 2.05927 2.12580 2.09811 2.14225 2.01314 2.12780 2.10282 2.11700 2.06336 -0.66415 1.49982 -2.69936 0.57335 -1.52877 2.66879 -0.05891 3.06700 0.01037 -3.13002 0.59201 -1.52813 2.58078 -1.63485 2.52820 0.35392 -0.16580 2.01579 -2.27050 2.07419 -2.02741 -0.03051 0.00104 3.13904 3.13911 -0.00607 -0.00301 3.11893 -3.14108 -0.01914 1.27466 -0.90892 -2.90436 -2.94514 1.15446 -0.84098 -0.76985 -2.95344 1.33431 1.49691 -1.59432 -2.62586 0.56610 -0.57059 2.62137 -0.36179 1.71827 -2.42074 -2.51588 -0.43583 1.70835 1.72818 -2.47495 -0.33078 -1.32149 1.80387 0.83271 -2.32512 2.92397 -0.23386 -3.10284 0.04655 -0.00298 -3.13677 3.10284 -0.01720 0.00367 -3.11636 0.00121 -3.13718 3.13629 -0.00210 3.13558 0.00117 0.00250 -3.13190 -3.13823 0.00313 -0.00069 3.14067 -3.14055 -0.00023 -0.00615 3.13417 0.00301 -3.14119 -3.13836 0.00063 3.13779 -0.00128 -0.00262 3.14150 0.00003 0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00008 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00004 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 -0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -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 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 -0.00016 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 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0.00004 0.00006 -0.00008 0.00005 0.00011 0.00024 0.00005 0.00000 0.00003 -0.00002 0.00002 0.00007 -0.00010 -0.00005 -0.00080 0.00045 0.00003 0.00001 0.00003 0.00008 0.00000 0.00014 0.00014 0.00004 -0.00001 0.00001 0.00001 0.00015 0.00000 -0.00001 0.00004 -0.00003 -0.00015 -0.00008 0.00000 0.00002 -0.00005 0.00001 0.00003 0.00005 -0.00003 -0.00004 0.00000 0.00003 0.00000 0.00005 0.00001 -0.00005 -0.00001 0.00027 -0.00014 -0.00005 -0.00010 0.00005 0.00003 0.00004 0.00000 -0.00003 0.00025 0.00017 0.00012 -0.00028 -0.00009 -0.00012 0.00018 -0.00008 -0.00003 -0.00001 -0.00002 -0.00005 0.00018 -0.00045 0.00003 0.00020 -0.00002 0.00005 -0.00005 -0.00018 -0.00019 0.00013 0.00013 0.00014 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00006 0.00000 -0.00006 0.00000 0.00004 -0.00003 0.00002 0.00003 -0.00005 -0.00006 0.00003 0.00003 -0.00003 -0.00007 0.00010 0.00048 0.00040 0.00042 -0.00072 -0.00074 -0.00070 0.00009 -0.00002 0.00024 0.00007 -0.00013 -0.00035 0.00009 -0.00014 -0.00036 0.00008 -0.00030 -0.00024 -0.00041 -0.00029 -0.00022 -0.00039 -0.00002 -0.00016 0.00000 -0.00014 0.00055 0.00007 0.00052 0.00005 -0.00071 -0.00077 -0.00066 -0.00045 -0.00051 -0.00040 -0.00088 -0.00094 -0.00083 0.00354 0.00318 0.00357 0.00321 0.00348 0.00312 0.00083 0.00066 0.00102 0.00115 0.00097 0.00133 0.00098 0.00080 0.00116 -0.00239 -0.00251 -0.00235 -0.00247 -0.00223 -0.00235 0.00051 0.00014 0.00081 0.00044 -0.00053 -0.00001 -0.00083 -0.00031 -0.00049 -0.00036 -0.00018 -0.00006 0.00044 0.00016 0.00004 -0.00024 0.00018 0.00015 0.00002 -0.00001 -0.00017 0.00001 0.00011 0.00029 0.00003 0.00000 0.00006 0.00003 0.00012 0.00015 -0.00005 -0.00002 3.69465 3.57016 2.64633 1.88093 2.36156 2.67300 1.86894 2.75912 2.81585 1.93725 2.65000 2.64604 1.92191 2.92916 2.08543 2.84666 2.08470 2.09410 2.96057 2.89762 2.08704 2.07857 2.07963 2.74683 2.64013 2.71916 2.68804 2.66884 2.05580 2.66149 2.07526 2.65756 2.07017 2.69401 2.06685 1.51251 1.90611 1.92736 1.99112 1.96320 1.93750 1.90523 2.18952 2.18843 1.82993 1.93155 1.85518 1.99878 1.92167 1.91973 1.96858 1.90921 1.85551 1.95153 1.91888 1.85422 1.92181 1.92099 1.89641 1.96919 1.92074 1.83170 1.86764 1.90588 1.88699 1.94056 1.94370 1.91734 2.20096 2.22324 1.85814 1.87729 2.32567 2.08020 1.86792 2.28407 2.13119 1.91619 2.11744 2.24934 2.13062 1.96914 2.18330 2.06506 2.10793 2.11017 2.05929 2.12583 2.09806 2.14219 2.01317 2.12783 2.10279 2.11693 2.06346 -0.66367 1.50022 -2.69894 0.57263 -1.52952 2.66810 -0.05882 3.06698 0.01061 -3.12996 0.59187 -1.52848 2.58087 -1.63499 2.52784 0.35400 -0.16610 2.01555 -2.27091 2.07390 -2.02763 -0.03090 0.00102 3.13888 3.13911 -0.00621 -0.00246 3.11901 -3.14056 -0.01909 1.27396 -0.90968 -2.90501 -2.94559 1.15395 -0.84138 -0.77073 -2.95437 1.33348 1.50045 -1.59114 -2.62229 0.56930 -0.56711 2.62449 -0.36095 1.71893 -2.41972 -2.51474 -0.43486 1.70968 1.72915 -2.47415 -0.32961 -1.32387 1.80136 0.83037 -2.32759 2.92174 -0.23621 -3.10233 0.04669 -0.00217 -3.13633 3.10231 -0.01721 0.00284 -3.11668 0.00072 -3.13754 3.13611 -0.00216 3.13601 0.00134 0.00254 -3.13214 -3.13806 0.00328 -0.00067 3.14066 -3.14071 -0.00021 -0.00604 3.13446 0.00304 -3.14119 -3.13830 0.00066 3.13790 -0.00113 -0.00267 3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000017 0.008202 0.002287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.234819e-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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 16 16 17 17 18 19 7 10 15 32 15 18 33 7 9 24 13 14 28 8 20 11 21 22 10 15 23 25 26 12 14 13 16 17 27 18 29 19 30 19 31 1.9555 1.889 1.4004 0.9953 1.2497 1.4144 0.989 1.46 1.49 1.0251 1.4023 1.4002 1.017 1.55 1.1036 1.5064 1.1032 1.1082 1.5667 1.5334 1.1044 1.0999 1.1005 1.4536 1.3971 1.4389 1.4225 1.4123 1.0879 1.4084 1.0982 1.4063 1.0955 1.4256 1.0937 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 15 18 7 7 9 13 13 14 1 1 1 5 5 8 7 7 7 11 11 21 5 5 5 10 10 15 1 1 1 9 9 25 8 8 12 11 11 13 6 6 12 6 6 11 2 2 3 12 12 18 13 13 19 4 4 16 17 17 18 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 10 32 33 9 24 24 14 28 28 5 8 20 8 20 20 11 21 22 21 22 22 10 15 23 15 23 23 9 25 26 25 26 26 12 14 14 13 16 16 12 17 17 11 27 27 3 9 9 18 29 29 19 30 30 16 19 19 18 31 31 86.6448 109.2202 110.4326 114.0881 112.4801 111.0086 109.1597 125.4503 125.3896 104.8331 110.6602 106.287 114.5377 110.1085 109.9997 112.7813 109.3938 106.315 111.8152 109.9451 106.2416 110.1012 110.0903 108.6543 112.8149 110.0514 104.9462 107.0107 109.2093 108.1275 111.1786 111.3583 109.8475 126.1071 127.3806 106.4636 107.5606 133.2509 119.1871 107.0251 130.8661 122.1085 109.7906 121.3205 128.8775 122.0724 112.8234 125.0974 118.3193 120.7737 120.9058 117.9876 121.7994 120.213 122.7416 115.3442 121.9142 120.483 121.2951 118.2218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 10 10 10 7 7 7 32 32 33 33 9 9 9 24 24 24 7 7 7 24 24 24 14 14 28 28 13 13 28 28 1 1 1 5 5 5 20 20 20 7 7 21 21 22 22 5 5 5 15 15 15 23 23 23 5 5 10 10 23 23 8 8 14 14 8 8 12 12 11 11 16 16 11 11 13 13 6 6 12 12 12 12 29 29 13 13 30 30 4 4 16 1 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 7 7 7 10 10 10 15 15 18 18 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 8 20 9 25 26 3 9 16 19 1 8 20 1 8 20 10 15 23 10 15 23 12 17 12 17 11 27 11 27 11 21 22 11 21 22 11 21 22 12 14 12 14 12 14 1 25 26 1 25 26 1 25 26 2 3 2 3 2 3 13 16 13 16 6 27 6 27 6 17 6 17 18 29 18 29 19 30 19 30 4 19 4 19 18 31 18 31 17 31 17 -38.053 85.9333 -154.6619 32.8504 -87.5922 152.9107 -3.3755 175.7261 0.5943 -179.3372 33.9196 -87.5552 147.8676 -93.6699 144.8553 20.2781 -9.4995 115.4962 -130.0898 118.8423 -116.162 -1.748 0.0594 179.8537 179.8578 -0.3479 -0.1724 178.7018 -179.9709 -1.0967 73.0329 -52.0772 -166.4075 -168.7441 66.1458 -48.1844 -44.1094 -169.2194 76.4503 85.7666 -91.3476 -150.4507 32.4351 -32.6925 150.1933 -20.7289 98.4495 -138.6982 -144.1495 -24.9712 97.8811 99.0173 -141.8044 -18.9521 -75.7157 103.3539 47.711 -133.2194 167.5314 -13.399 -177.7797 2.6672 -0.1705 -179.7236 177.7794 -0.9852 0.2102 -178.5543 0.0691 -179.7472 179.6963 -0.12 179.6553 0.0673 0.1433 -179.4447 -179.8076 0.1793 -0.0398 179.9471 -179.9401 -0.013 -0.3526 179.5745 0.1724 -179.9768 -179.8147 0.0361 179.7819 -0.0734 -0.1503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.21569999999986 AuxInfo=1/0/N:19,17,8,16,14,10,11,18,12,13,9,7,15,6,5,4,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,18.1/rA:33SOO1ONNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s5;s7;s5;s1s9;s8;s11;s6s12;s6s11;s2s3s9;s12;s13;s4s16;s17s18;s7;s8;s8;s9;s5;s10;s10;s14;s6;s16;s17;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.765269 0.000000 4.956149 2.235202 0.000000 7.631095 8.505774 9.061518 0.000000 2.652554 3.142860 3.178175 6.929719 0.000000 4.658607 6.226728 7.967900 5.508548 5.912732 0.000000 1.856566 3.474244 4.285709 6.153981 1.474613 4.487451 0.000000 2.775287 3.095272 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74103 1.22738 0.97726 1.00855 1.06968 0.84499 1.79012 1.79908 1.80781 0.21226 0.21110 0.20970 0.59441 0.70428 0.81719 0.34215 0.59047 0.82300 1.13229 0.85947 0.94752 0.87827 1.25277 1.19365 1.02509 0.48872 0.41433 0.23889 1.13245 0.85921 0.97562 0.82676 1.03867 1.11008 1.26235 0.30668 0.29861 0.38217 1.13226 0.85949 0.94538 0.89061 1.16696 0.98690 1.32001 0.38758 0.21487 0.53292 1.15940 0.83092 0.83679 0.75861 0.88198 1.02825 1.12342 0.03997 0.23672 0.35910 1.15911 0.83117 0.82542 0.72110 0.98040 0.99030 1.15692 0.12339 0.15173 0.46837 1.17448 0.81394 0.72460 0.75617 0.85743 0.79462 0.90859 0.16455 0.16897 0.21295 1.17422 0.81404 0.71794 0.67880 0.90095 0.93249 0.86273 0.10634 0.25307 0.08913 1.17436 0.81404 0.73460 0.58661 0.85198 0.87532 0.87049 0.08528 0.10067 0.11826 1.17426 0.81419 0.71592 0.79397 0.84928 0.88351 0.94992 0.14536 0.15012 0.27651 1.17424 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-117.3042 -2.6378 -3.2398 7.4378 -7.0750 8.8055 -1.7305 -2.6378 -3.2398 7.4378 -35.4224 -15.8068 52.8160 -59.5826 101.4271 -26.6527 23.4354 -18.8401 9.1351 26.6107 -6945.8027 -1128.6593 -704.2517 -195.2611 30.7064 -198.4123 121.3458 280.3572 154.0379 -1426.6903 -1205.3329 -366.8455 139.3519 23.6489 -48.1784 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 0 264.21569999999986 AuxInfo=1/0/N:19,17,8,16,14,10,11,18,12,13,9,7,15,6,5,4,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,18.1/rA:33SOO1ONNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s5;s7;s5;s1s9;s8;s11;s6s12;s6s11;s2s3s9;s12;s13;s4s16;s17s18;s7;s8;s8;s9;s5;s10;s10;s14;s6;s16;s17;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.280612 0.000000 5.212293 2.319728 0.000000 7.701815 8.589847 9.667923 0.000000 2.723521 3.071271 3.361950 6.956685 0.000000 4.758557 6.750688 8.615745 5.586849 5.980542 0.000000 1.955548 3.631448 4.596027 6.179916 1.459990 4.561897 0.000000 2.892302 3.348034 4.964283 5.737504 2.532493 3.752421 1.549966 0.000000 2.784729 2.445033 2.473161 8.371018 1.490008 6.703515 2.475365 3.320941 0.000000 1.889014 2.906456 3.650978 8.776425 2.505875 6.043889 2.638209 3.315505 1.566741 0.000000 3.429938 4.729972 6.461940 5.100740 3.849225 2.288478 2.545544 1.506392 4.687679 4.386726 0.000000 4.561344 5.914960 7.504421 3.751696 4.704615 2.284403 3.457413 2.638695 5.798187 5.687829 1.453555 0.000000 5.250863 7.033380 8.753849 4.203533 5.941868 1.402323 4.579850 3.795079 6.926466 6.563972 2.333518 1.438892 0.000000 3.625153 5.412640 7.298621 6.012803 4.840484 1.400219 3.475590 2.603157 5.413328 4.712619 1.397080 2.283791 2.283859 0.000000 4.094540 1.400364 1.249666 8.866200 2.478120 7.400441 3.511206 3.813852 1.533399 2.582460 5.290547 6.411006 7.605176 6.068582 0.000000 5.414576 6.389003 7.714030 2.477712 4.924211 3.624652 3.943380 3.321277 6.222231 6.441860 2.640016 1.422465 2.467811 3.690610 6.759724 0.000000 6.526469 8.338837 9.994855 3.705859 7.105514 2.559844 5.787250 5.081533 8.197568 7.914385 3.684328 2.495057 1.412308 3.671093 8.884319 2.883614 0.000000 6.635334 7.784764 9.083525 1.414446 6.258340 4.172463 5.271667 4.708546 7.593269 7.793341 3.848379 2.430577 2.792326 4.643930 8.155405 1.408387 2.458488 0.000000 7.120819 8.656330 10.129631 2.399881 7.227424 3.773524 6.062442 5.438557 8.476982 8.445193 4.261717 2.837154 2.415858 4.646984 9.114301 2.477677 1.406294 1.425636 0.000000 2.500495 4.669320 5.450758 5.470926 2.111226 4.490240 1.103563 2.188669 3.361844 3.595942 2.690670 3.160212 4.263105 3.682171 4.464133 3.432128 5.303582 4.633266 5.442951 0.000000 2.980436 2.611378 4.559441 6.723885 2.844720 4.145988 2.180572 1.103156 3.127515 2.893758 2.172845 3.494227 4.472870 2.829255 3.358698 4.301669 5.824556 5.668272 6.313922 3.088584 0.000000 3.843322 3.348577 4.823478 5.275087 2.664677 4.403775 2.143698 1.108164 3.629838 4.029819 2.153166 2.813926 4.153314 3.433873 3.827319 3.046993 5.285323 4.439530 5.386565 2.588729 1.768843 0.000000 3.341699 3.327233 2.548829 9.053216 2.119567 7.619958 3.258404 4.329631 1.104415 2.204754 5.650616 6.687905 7.814732 6.367122 2.108221 7.026649 9.045029 8.356880 9.273346 3.945731 4.219401 4.600051 0.000000 3.199170 3.971160 3.766658 7.014668 1.025127 6.582245 2.080145 3.361217 2.089548 3.190570 4.529031 5.184426 6.422699 5.552305 3.144775 5.219892 7.478759 6.455721 7.479533 2.260221 3.823691 3.407474 2.212797 0.000000 2.479005 2.427715 3.779121 8.893351 3.092433 5.794362 3.046970 3.188936 2.215781 1.099924 4.211491 5.614923 6.428827 4.406221 2.639765 6.478659 7.824284 7.844813 8.437932 4.103945 2.437016 3.910299 3.047852 3.957961 0.000000 2.464374 3.672838 4.001029 9.778340 3.363294 6.876108 3.608620 4.398389 2.218500 1.100518 5.388590 6.686279 7.483055 5.576265 3.163870 7.465845 8.826636 8.793523 9.403872 4.459013 3.959465 5.125606 2.370687 3.848876 1.800816 0.000000 3.426917 5.252371 7.193859 7.093433 5.035475 2.174341 3.767677 3.014884 5.310916 4.343473 2.245709 3.351118 3.311371 1.087879 5.946392 4.738639 4.656275 5.730247 5.707021 4.186625 2.874588 3.975476 6.253144 5.815822 3.911641 5.087927 0.000000 5.384305 7.538288 9.452580 6.331524 6.875098 1.017026 5.446267 4.684806 7.504111 6.699091 3.264656 3.268633 2.157599 2.155086 8.220213 4.554187 2.926088 4.931089 4.287818 5.387433 4.967378 5.384459 8.404641 7.478799 6.409336 7.446107 2.556740 0.000000 5.366409 5.863322 6.974318 2.748618 4.329517 4.481574 3.633134 3.138981 5.691690 6.164310 2.982539 2.197253 3.471831 4.258650 6.127757 1.098181 3.981716 2.185949 3.473380 3.165756 4.135648 2.570929 6.447196 4.562302 6.260012 7.202840 5.219070 5.461222 0.000000 7.219080 9.215214 10.941763 4.573917 8.056085 2.909983 6.689279 5.989246 9.082793 8.669817 4.527898 3.494058 2.196642 4.225921 9.799766 3.979051 1.095481 3.452272 2.174446 6.225640 6.650868 6.279467 9.930753 8.441853 8.545901 9.531606 5.084069 2.891261 5.077111 0.000000 8.158626 9.717718 11.152214 2.567653 8.239503 4.717569 7.105391 6.520335 9.523118 9.518495 5.354961 3.929916 3.422686 5.690876 10.162461 3.447353 2.184454 2.168732 1.093733 6.430250 7.401824 6.423846 10.292642 8.433999 9.528847 10.467857 6.733658 5.099088 4.348366 2.525721 0.000000 5.275382 0.995339 2.395274 9.069520 3.904754 7.472884 4.541173 4.126822 3.305400 3.855939 5.469482 6.583412 7.715700 6.169009 1.967084 6.971229 8.985227 8.337987 9.249125 5.539842 3.388000 3.945143 4.060362 4.739921 3.324988 4.531806 6.022043 8.257141 6.391009 9.869997 10.289287 0.000000 7.556614 8.132373 9.046576 0.988997 6.478215 6.010635 5.885322 5.516267 7.913203 8.480404 5.139379 3.942462 4.687776 6.222239 8.333786 2.534610 4.438260 1.988841 3.244017 5.205376 6.505291 4.912692 8.551962 6.484246 8.633979 9.487561 7.273201 6.845289 2.383170 5.389344 3.541111 8.567378 0.000000 0.6575447 0.1651892 0.1476261 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9258 LenP2D= 29718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.62D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1235.52580071030 -1235.53676614477 -0.010965434462 -1235.76918209624 -0.232415951470 -1235.66199203658 0.107190059656 -1235.85966864465 -0.197676608069 -1235.86668976712 -0.007021122472 -1235.86772599940 -0.001036232282 -1235.86793578075 -0.000209781351 -1235.86794806373 -0.000012282979 -1235.86792313533 0.000024928397 -1235.86792327613 -0.000000140795 -1235.86792369433 -0.000000418199 -1235.86792400786 -0.000000313535 -1235.86792403285 -0.000000024985 -1235.86792403419 -0.000000001345 -1235.86792403442 -0.000000000226 -1235.86792403445 -0.000000000034 -1235.86792403446 -0.000000000003 -1235.86792403 18 1.231691710980e+03 -5.967762321489e+03 1.968074485053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.76867877e-01 8.10623903e-01 -1.24184712e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021470722 0.032808024 -0.029898542 -0.012767042 0.024485343 0.012312363 0.038527592 -0.055636579 0.019227559 -0.009082682 -0.026404542 0.000787731 -0.000473866 -0.006004330 -0.012213711 0.007657975 -0.020461667 0.000811631 0.005004254 -0.019021247 0.007356802 0.003768985 -0.003695898 0.017310215 0.015126345 -0.021603760 0.005493200 0.016708510 0.015655883 0.003837934 -0.004790588 0.004866809 0.005230235 -0.001196613 0.015273656 -0.001722347 0.001527042 0.005743059 -0.000457611 -0.008466221 -0.000361284 0.000627445 -0.016342657 0.035436527 -0.021558849 0.004990433 0.006927794 0.000133611 0.007959442 0.018853163 -0.000368260 -0.012554425 0.004756396 -0.000875151 0.000477931 -0.013580535 0.000580540 0.007965247 0.002393982 0.005824341 -0.003669891 -0.003645447 -0.008404425 -0.000929510 0.000843999 -0.005207615 -0.011317947 0.003245160 0.008344056 -0.000308079 -0.001229774 0.000566775 -0.000685320 -0.006175457 -0.002289212 -0.001736998 -0.002568868 -0.000468471 0.004092161 0.005570456 -0.000188642 -0.006870151 0.014245028 -0.001081966 0.005121555 -0.008521668 0.000725970 -0.005115717 0.003711916 -0.000375779 -0.002749573 -0.001728835 -0.000031770 0.000819057 -0.003479988 -0.004062341 0.000781473 -0.000697314 0.000034284 0.055636579 0.012716513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1235.88655706015 -1235.88660633071 -0.000049270561 -1235.88660526302 0.000001067691 -1235.88664673852 -0.000041475495 -1235.88664674199 -0.000000003472 -1235.88664674616 -0.000000004167 -1235.88664711854 -0.000000372386 -1235.88664715283 -0.000000034286 -1235.88664715336 -0.000000000535 -1235.88664715352 -0.000000000156 -1235.88664715353 -0.000000000012 -1235.88664715354 -0.000000000003 -1235.88664715 12 1.230852420952e+03 -5.905725958628e+03 1.937474393350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.071274 -18.821558 -18.781345 -18.777070 -14.040062 -14.015319 -10.046256 -9.969245 -9.965336 -9.956904 -9.933764 -9.932304 -9.927551 -9.907540 -9.903559 -9.900735 -9.900640 -9.897100 -9.896544 -7.671914 -5.694901 -5.691247 -5.680854 -1.027282 -0.957046 -0.946782 -0.893440 -0.866127 -0.761485 -0.733250 -0.717236 -0.697889 -0.664716 -0.659157 -0.637009 -0.587843 -0.574259 -0.552044 -0.539473 -0.533980 -0.506724 -0.493717 -0.488121 -0.468851 -0.446649 -0.435418 -0.425727 -0.420687 -0.404037 -0.400068 -0.389115 -0.381938 -0.379390 -0.368211 -0.360479 -0.353769 -0.349717 -0.342258 -0.338615 -0.334023 -0.332494 -0.311408 -0.307094 -0.293691 -0.286940 -0.284446 -0.261032 -0.244470 -0.239778 -0.206192 -0.189555 -0.180592 -0.172337 -0.067898 -0.042723 -0.009582 0.000274 0.021479 0.026085 0.029257 0.037463 0.048680 0.056499 0.084653 0.096800 0.110759 0.113951 0.118047 0.118529 0.125157 0.131635 0.135795 0.145886 0.153850 0.164726 0.167636 0.172282 0.180976 0.184977 0.193655 0.205775 0.214255 0.221671 0.225273 0.237342 0.245512 0.250254 0.264384 0.266340 0.273624 0.280162 0.286301 0.296652 0.299799 0.312422 0.320327 0.329328 0.343196 0.346549 0.355160 0.358264 0.366875 0.371640 0.375472 0.377973 0.382113 0.388728 0.392422 0.404082 0.411789 0.414617 0.421134 0.423069 0.426689 0.439146 0.447735 0.461240 0.461845 0.488941 0.494882 0.495302 0.513662 0.520921 0.528761 0.539907 0.546827 0.571215 0.584610 0.592983 0.603812 0.606319 0.614394 0.644705 0.652283 0.672577 0.682544 0.688879 0.699260 0.715045 0.718893 0.725132 0.739980 0.757489 0.765282 0.781863 0.800199 0.819588 0.829893 0.831178 0.860724 0.873625 0.892346 0.908430 0.909901 0.935583 0.949337 0.957500 0.976013 0.985057 1.003860 1.028738 1.037074 1.044352 1.057484 1.081305 1.111794 1.120034 1.139413 1.158162 1.179638 1.214140 1.242017 1.279304 1.289691 1.316806 1.330179 1.424218 1.453562 1.462356 1.490294 1.585749 1.683493 1.736536 5.163385 5.187595 5.234527 7.428900 22.304021 22.367206 22.503811 22.532071 22.563173 22.582968 22.599928 22.611960 22.659356 22.682589 22.701635 22.753083 22.803246 31.489515 31.500826 41.436856 41.522836 41.530935 191.668901 121.096237 29.116208 29.117133 29.117054 22.045381 22.048251 15.957492 15.958253 15.959500 15.957410 15.957019 15.954057 15.955466 15.955477 15.952779 15.955937 15.954122 15.955300 15.954447 18.393214 17.454683 17.459289 17.473455 2.510837 2.577604 2.857189 1.821525 1.734656 1.610336 1.529709 1.667478 1.760972 1.766259 1.718477 1.644614 1.817073 1.613070 1.779152 1.709138 1.634375 1.339040 1.393168 1.424284 1.615998 1.482028 1.430653 2.203623 1.423710 1.486181 1.387911 1.311298 1.415486 1.337531 1.313158 1.488592 2.146219 1.447416 1.405620 1.569663 1.394516 1.466009 1.690312 1.910192 1.819981 2.158762 1.893964 1.563241 1.703555 1.917245 1.856521 1.787081 1.519972 1.622651 2.343178 1.454767 2.066472 1.761315 1.637324 1.571079 1.931863 1.432659 1.242732 1.255379 1.201495 1.438280 1.809773 1.717179 1.500211 1.397066 1.423641 1.700592 1.599281 1.322261 1.513895 1.429245 1.376439 1.581438 1.524515 1.752410 1.447904 1.751335 1.801252 1.084428 1.578423 1.761860 1.580563 1.758274 1.584886 1.509651 1.509645 1.427314 1.770118 1.469816 1.524440 1.755848 1.714344 1.534544 1.899339 1.657540 1.671366 1.989714 1.833699 1.536999 1.967673 2.185689 1.787696 1.768267 2.179744 1.697969 2.060024 2.197934 2.099442 1.869300 2.242806 2.201448 2.152091 1.937135 2.429000 2.120605 2.742111 2.047175 2.207927 1.874316 2.122419 2.215244 2.201494 2.050832 2.338166 2.399620 2.554909 2.587248 2.811744 2.404539 2.366539 2.681376 2.787966 2.470186 2.617542 2.587292 2.304427 2.397145 2.593344 2.602165 2.476021 2.622359 2.820836 2.859617 2.847506 2.971295 2.477194 2.894678 2.648513 2.840036 2.815425 2.880866 2.879968 2.922613 2.927243 2.948227 2.819691 2.984614 3.054019 2.919746 2.705095 2.919367 2.839631 2.764907 2.827227 2.737988 2.592115 2.845480 2.896693 2.844135 2.880047 2.888097 2.971579 2.931624 3.037937 3.780496 3.759953 4.782680 5.163881 5.065674 13.871461 13.866349 13.868243 29.723597 57.409844 57.406448 57.407658 57.396509 57.408116 57.402734 57.407419 57.384449 57.402944 57.395445 57.397575 57.390514 57.381612 80.072384 80.072616 105.855208 105.842442 105.845292 495.196075 1.230852420952D+03 PT3693.200S Wed Nov 1 20:28:09 2017 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 S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.229539 -0.431017 -0.192602 -0.436979 -0.255167 -0.407930 -0.576294 -0.529685 -0.211617 -0.753044 0.410653 0.164287 0.208017 -0.420403 0.226873 -0.643385 -0.311475 0.297493 -0.359238 0.310835 0.287308 0.224189 0.269449 0.288595 0.301174 0.269615 0.284305 0.297847 0.239820 0.232497 0.253034 0.384155 0.349153 0.00000 -14.01532 -10.04626 -9.96925 -9.96534 -9.95690 -9.93376 -9.93230 -9.92755 -9.90754 -9.90356 -9.90074 -9.90064 -9.89710 -9.89654 -7.67191 -5.69490 -5.69125 -5.68085 -1.02728 -0.95705 -0.94678 -0.89344 -0.86613 -0.76148 -0.73325 -0.71724 -0.69789 -0.66472 -0.65916 -0.63701 -0.58784 -0.57426 -0.55204 -0.53947 -0.53398 -0.50672 -0.49372 -0.48812 -0.46885 -0.44665 -0.43542 -0.42573 -0.42069 -0.40404 -0.40007 -0.38911 -0.38194 -0.37939 -0.36821 -0.36048 -0.35377 -0.34972 -0.34226 -0.33861 -0.33402 -0.33249 -0.31141 -0.30709 -0.29369 -0.28694 -0.28445 -0.26103 -0.24447 -0.23978 -0.20619 -0.18956 -0.18059 -0.17234 -0.06790 -0.04272 -0.00958 0.00027 0.02148 0.02608 0.02926 0.03746 0.04868 0.05650 0.08465 0.09680 0.11076 0.11395 0.11805 0.11853 0.12516 0.13163 0.13579 0.14589 0.15385 0.16473 0.16764 0.17228 0.18098 0.18498 0.19366 0.20577 0.21425 0.22167 0.22527 0.23734 0.24551 0.25025 0.26438 0.26634 0.27362 0.28016 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0.00091 0.03433 0.00331 0.03861 0.01997 -0.00234 -0.00466 -0.00587 -0.00042 0.00037 -0.00621 -0.00374 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74107 1.22731 0.97829 1.00808 1.07393 0.87415 1.79112 1.80033 1.80292 0.21251 0.21129 0.21094 0.59996 0.71468 0.74796 0.43097 0.66905 0.74583 1.13236 0.85939 0.95298 0.88883 1.22712 1.22344 0.99639 0.45767 0.46793 0.21202 1.13255 0.85914 0.97902 0.84983 1.03517 1.03489 1.30181 0.27390 0.32011 0.44501 1.13231 0.85944 0.94808 0.90134 1.15143 0.98170 1.31855 0.37850 0.23861 0.53452 1.15933 0.83102 0.83107 0.74484 0.88959 1.00385 1.15802 0.04285 0.20742 0.38972 1.15912 0.83117 0.82515 0.72522 0.98054 0.98793 1.15507 0.12277 0.15862 0.46196 1.17456 0.81396 0.72602 0.75540 0.85229 0.79259 0.87708 0.13244 0.20232 0.18374 1.17425 0.81409 0.72101 0.67428 0.88902 0.93165 0.86142 0.11101 0.23858 0.08713 1.17438 0.81406 0.73596 0.58643 0.84309 0.86429 0.88536 0.04589 0.08619 0.13015 1.17435 0.81420 0.71531 0.80467 0.84374 0.86616 0.92884 0.19520 0.14817 0.26175 1.17427 0.81400 0.74119 0.38989 0.89107 0.88725 0.84211 -0.22699 -0.14925 0.23010 1.17431 0.81382 0.74791 0.49211 0.90173 0.91353 0.80739 -0.13225 -0.09335 0.22184 1.17429 0.81399 0.75597 0.31124 0.94168 0.81431 0.84718 -0.09993 0.00808 0.20657 1.17436 0.81412 0.75374 0.52806 0.80939 0.96067 0.82210 0.12911 0.16858 0.25467 1.17473 0.81392 0.81637 0.22314 0.79644 0.75105 0.86124 0.11631 0.13030 0.08913 1.17426 0.81407 0.73511 0.57421 0.90243 0.91789 0.83017 0.15529 0.21120 0.29164 1.17433 0.81416 0.74616 0.52726 0.91319 0.92594 0.79013 0.06043 0.10528 0.25888 1.17446 0.81401 0.77158 0.32517 0.93843 0.76555 0.82083 -0.06917 -0.02516 0.20170 1.17434 0.81415 0.74763 0.55142 0.92801 0.90033 0.79800 0.14551 0.03707 0.25467 0.51377 0.19353 0.51126 0.22603 0.50961 0.26673 0.51358 0.21660 0.50228 0.20472 0.50945 0.19591 0.50949 0.21874 0.51368 0.21018 0.49422 0.20165 0.51330 0.26157 0.51486 0.25630 0.51133 0.24092 0.47162 0.14389 0.48661 0.16536 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 S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.159607 -0.418154 -0.231435 -0.444493 -0.257715 -0.407555 -0.510399 -0.502432 -0.165800 -0.752385 0.406362 0.152969 0.226620 -0.414801 0.227387 -0.606258 -0.315787 0.282581 -0.351127 0.292700 0.262702 0.223663 0.269820 0.293003 0.294637 0.271764 0.276145 0.304132 0.225137 0.228845 0.247746 0.384490 0.348031 0.00000 2.96279083e-01 7.70052208e-01 1.12844097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7531 1.9573 0.2868 2.1167 -129.9857 -105.0969 -118.2640 -4.6426 1.7753 3.5642 -12.2035 12.6853 -0.4818 -4.6426 1.7753 3.5642 -107.3603 -9.5521 71.8050 -54.6453 115.7488 -5.0674 26.0245 -25.9878 13.4405 18.0743 -7853.3248 -1162.1668 -722.1098 -60.0772 155.9938 -166.7794 130.3451 308.6458 159.4325 -1523.3048 -1239.7093 -368.7221 92.0763 34.4143 -56.7785 0 -1235.8866472 3.771E-9 3.389E-5 -9.0729865,9.4312103,-0.3582238,-3.4516432,1.3198671,2.6499191 C01 [X(C13H14N2O3S1)] 0.2962791 0.7700522 0.1128441 @ -0.000071520 0.000062388 -0.000007572 -0.000033722 0.000006516 -0.000032654 0.000006833 -0.000022421 -0.000050958 0.000017240 -0.000011691 -0.000010094 -0.000042142 0.000023273 -0.000012022 0.000013815 -0.000035454 -0.000006893 0.000057615 -0.000064493 -0.000023988 -0.000037433 -0.000006772 -0.000076492 0.000029376 0.000117109 -0.000040728 0.000105736 -0.000115498 -0.000001758 0.000011911 0.000021103 -0.000054346 0.000010198 0.000005279 0.000086907 -0.000025103 0.000014945 -0.000014570 -0.000010907 0.000009439 0.000041835 0.000009206 -0.000040187 0.000099734 0.000007735 0.000010262 0.000010638 0.000034269 0.000020739 -0.000000099 -0.000026212 -0.000006164 0.000002608 -0.000016358 -0.000040496 -0.000001624 0.000003678 0.000003036 0.000012870 0.000006356 -0.000018615 0.000056536 0.000010095 0.000003950 0.000006557 -0.000002494 0.000019244 -0.000005507 -0.000013421 -0.000019282 -0.000001702 -0.000008642 0.000013097 0.000023083 -0.000013840 0.000006988 0.000006551 0.000009488 0.000007312 0.000012146 -0.000012495 0.000022155 0.000005703 0.000005119 -0.000011030 -0.000008971 -0.000008640 0.000018171 0.000006242 -0.000002429 0.000008993 0.000000707 0.000001667 -0.000005610 -0.000010837 -0.000014981 0.000003713 -0.000011301 264.21569999999986 AuxInfo=1/0/N:19,17,8,16,14,10,11,18,12,13,9,7,15,6,5,4,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,18.1/rA:33SOO1ONNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s5;s7;s5;s1s9;s8;s11;s6s12;s6s11;s2s3s9;s12;s13;s4s16;s17s18;s7;s8;s8;s9;s5;s10;s10;s14;s6;s16;s17;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000195334 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.21569999999986 0 1 AuxInfo=1/0/N:19,17,8,16,14,10,11,18,12,13,9,7,15,6,5,4,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,18.1/rA:33SOO1ONNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s5;s7;s5;s1s9;s8;s11;s6s12;s6s11;s2s3s9;s12;s13;s4s16;s17s18;s7;s8;s8;s9;s5;s10;s10;s14;s6;s16;s17;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8497.inp" -scrdir="/scratch/" chk=000195334-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000195334 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000290 0.000069 0.071913 0.030192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.885466e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1501.5125047571 226 524 226 73 73 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 33 33 33 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 0 264.21569999999986 AuxInfo=1/0/N:19,17,8,16,14,10,11,18,12,13,9,7,15,6,5,4,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,18.1/rA:33SOO1ONNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s5;s7;s5;s1s9;s8;s11;s6s12;s6s11;s2s3s9;s12;s13;s4s16;s17s18;s7;s8;s8;s9;s5;s10;s10;s14;s6;s16;s17;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.280612 0.000000 5.212292 2.319728 0.000000 7.701815 8.589848 9.667923 0.000000 2.723520 3.071271 3.361950 6.956685 0.000000 4.758557 6.750688 8.615745 5.586848 5.980542 0.000000 1.955548 3.631448 4.596027 6.179916 1.459990 4.561897 0.000000 2.892302 3.348034 4.964282 5.737504 2.532493 3.752422 1.549967 0.000000 2.784729 2.445033 2.473161 8.371019 1.490008 6.703515 2.475365 3.320941 0.000000 1.889014 2.906456 3.650978 8.776425 2.505875 6.043889 2.638209 3.315505 1.566741 0.000000 3.429939 4.729972 6.461940 5.100740 3.849225 2.288478 2.545545 1.506393 4.687679 4.386726 0.000000 4.561345 5.914961 7.504421 3.751696 4.704615 2.284403 3.457413 2.638696 5.798187 5.687829 1.453555 0.000000 5.250863 7.033380 8.753849 4.203534 5.941868 1.402323 4.579850 3.795079 6.926466 6.563972 2.333518 1.438892 0.000000 3.625154 5.412640 7.298621 6.012803 4.840485 1.400218 3.475591 2.603157 5.413328 4.712620 1.397080 2.283792 2.283859 0.000000 4.094539 1.400364 1.249667 8.866200 2.478120 7.400440 3.511206 3.813852 1.533398 2.582460 5.290547 6.411006 7.605176 6.068582 0.000000 5.414576 6.389004 7.714030 2.477712 4.924211 3.624652 3.943380 3.321278 6.222231 6.441860 2.640016 1.422465 2.467811 3.690610 6.759724 0.000000 6.526469 8.338838 9.994855 3.705859 7.105514 2.559843 5.787251 5.081534 8.197568 7.914385 3.684327 2.495057 1.412309 3.671093 8.884319 2.883614 0.000000 6.635334 7.784764 9.083524 1.414446 6.258340 4.172463 5.271667 4.708546 7.593269 7.793341 3.848379 2.430577 2.792327 4.643930 8.155405 1.408387 2.458488 0.000000 7.120819 8.656330 10.129630 2.399880 7.227424 3.773524 6.062442 5.438557 8.476982 8.445193 4.261716 2.837154 2.415859 4.646984 9.114301 2.477677 1.406294 1.425636 0.000000 2.500494 4.669320 5.450758 5.470926 2.111226 4.490240 1.103563 2.188669 3.361844 3.595941 2.690670 3.160211 4.263104 3.682171 4.464133 3.432128 5.303581 4.633266 5.442951 0.000000 2.980437 2.611378 4.559441 6.723885 2.844721 4.145988 2.180573 1.103156 3.127516 2.893759 2.172846 3.494227 4.472870 2.829256 3.358697 4.301670 5.824557 5.668272 6.313922 3.088584 0.000000 3.843321 3.348577 4.823478 5.275087 2.664677 4.403774 2.143697 1.108163 3.629838 4.029819 2.153166 2.813926 4.153314 3.433872 3.827319 3.046993 5.285323 4.439530 5.386564 2.588728 1.768843 0.000000 3.341699 3.327233 2.548829 9.053216 2.119567 7.619958 3.258404 4.329631 1.104415 2.204754 5.650617 6.687905 7.814732 6.367123 2.108221 7.026649 9.045029 8.356880 9.273346 3.945731 4.219401 4.600051 0.000000 3.199170 3.971161 3.766658 7.014668 1.025127 6.582245 2.080145 3.361217 2.089548 3.190569 4.529032 5.184426 6.422699 5.552306 3.144775 5.219892 7.478759 6.455721 7.479533 2.260221 3.823691 3.407474 2.212797 0.000000 2.479005 2.427715 3.779120 8.893351 3.092433 5.794362 3.046970 3.188936 2.215780 1.099924 4.211491 5.614924 6.428827 4.406221 2.639764 6.478659 7.824285 7.844814 8.437932 4.103944 2.437016 3.910299 3.047851 3.957961 0.000000 2.464373 3.672838 4.001028 9.778340 3.363294 6.876107 3.608620 4.398388 2.218500 1.100518 5.388590 6.686279 7.483055 5.576265 3.163870 7.465845 8.826635 8.793523 9.403871 4.459013 3.959464 5.125606 2.370687 3.848877 1.800815 0.000000 3.426917 5.252371 7.193858 7.093432 5.035475 2.174340 3.767677 3.014884 5.310916 4.343474 2.245709 3.351118 3.311370 1.087879 5.946392 4.738639 4.656275 5.730247 5.707021 4.186624 2.874588 3.975475 6.253144 5.815822 3.911642 5.087927 0.000000 5.384306 7.538288 9.452580 6.331524 6.875098 1.017026 5.446267 4.684807 7.504111 6.699092 3.264656 3.268633 2.157599 2.155086 8.220213 4.554187 2.926087 4.931089 4.287818 5.387432 4.967378 5.384459 8.404641 7.478799 6.409336 7.446107 2.556740 0.000000 5.366409 5.863323 6.974318 2.748618 4.329517 4.481574 3.633134 3.138981 5.691690 6.164310 2.982538 2.197253 3.471831 4.258650 6.127757 1.098181 3.981717 2.185949 3.473380 3.165756 4.135648 2.570929 6.447196 4.562302 6.260012 7.202839 5.219070 5.461222 0.000000 7.219080 9.215214 10.941763 4.573916 8.056086 2.909983 6.689280 5.989247 9.082794 8.669818 4.527898 3.494058 2.196642 4.225921 9.799766 3.979051 1.095481 3.452273 2.174446 6.225640 6.650868 6.279466 9.930754 8.441853 8.545902 9.531606 5.084069 2.891261 5.077111 0.000000 8.158626 9.717718 11.152214 2.567653 8.239503 4.717569 7.105391 6.520336 9.523118 9.518495 5.354961 3.929915 3.422686 5.690876 10.162461 3.447354 2.184454 2.168732 1.093733 6.430250 7.401824 6.423846 10.292642 8.433999 9.528847 10.467857 6.733658 5.099087 4.348367 2.525720 0.000000 5.275382 0.995340 2.395274 9.069520 3.904755 7.472884 4.541173 4.126822 3.305401 3.855940 5.469483 6.583413 7.715701 6.169010 1.967085 6.971230 8.985228 8.337987 9.249125 5.539843 3.388001 3.945144 4.060362 4.739922 3.324989 4.531806 6.022043 8.257141 6.391009 9.869997 10.289288 0.000000 7.556614 8.132374 9.046576 0.988998 6.478215 6.010635 5.885322 5.516268 7.913203 8.480404 5.139379 3.942462 4.687776 6.222239 8.333786 2.534610 4.438260 1.988841 3.244017 5.205376 6.505291 4.912692 8.551962 6.484246 8.633979 9.487561 7.273201 6.845289 2.383170 5.389344 3.541112 8.567379 0.000000 C13H14N2O3S 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 0 264.21569999999986 AuxInfo=1/0/N:19,17,8,16,14,10,11,18,12,13,9,7,15,6,5,4,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,18.1/rA:33SOO1ONNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s5;s7;s5;s1s9;s8;s11;s6s12;s6s11;s2s3s9;s12;s13;s4s16;s17s18;s7;s8;s8;s9;s5;s10;s10;s14;s6;s16;s17;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6575448 0.1651892 0.1476261 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= 10731 NPrTT= 54396 LenC2= 9258 LenP2D= 29718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.62D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1235.55185411571 -1235.52958540340 0.022268712307 -1235.78100384143 -0.251418438024 -1235.45925270881 0.321751132613 -1235.85238154163 -0.393128832815 -1235.88288654830 -0.030505006671 -1235.88654739428 -0.003660845981 -1235.88672594029 -0.000178546006 -1235.88674749261 -0.000021552326 -1235.88655126919 0.000196223420 -1235.88655092037 0.000000348822 -1235.88655172658 -0.000000806214 -1235.88655189968 -0.000000173094 -1235.88655195843 -0.000000058756 -1235.88655196653 -0.000000008097 -1235.88655196690 -0.000000000372 -1235.88655196692 -0.000000000019 -1235.88655196690 0.000000000025 -1235.88655197 18 1.230852974198e+03 -5.905727071674e+03 1.937475040752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858064. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.27D+02 1.04D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.33D+02 2.34D+00. 99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 8.45D-01 7.82D-02. 99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 4.28D-04 2.39D-03. 85 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 7.70D-08 2.64D-05. 12 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 7.74D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.26D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 496 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.440 4.635 187.515 -12.658 -10.187 113.749 413.034 10.680 411.360 -35.075 -36.199 194.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2445.600S Wed Nov 1 20:38:31 2017 -88.07127 -18.82153 -18.78134 -18.77706 -14.04006 -14.01531 -10.04624 -9.96924 -9.96534 -9.95690 -9.93376 -9.93230 -9.92754 -9.90753 -9.90356 -9.90073 -9.90063 -9.89709 -9.89653 -7.67191 -5.69490 -5.69124 -5.68085 -1.02727 -0.95704 -0.94677 -0.89344 -0.86612 -0.76147 -0.73325 -0.71723 -0.69789 -0.66471 -0.65915 -0.63701 -0.58784 -0.57426 -0.55204 -0.53947 -0.53398 -0.50672 -0.49371 -0.48812 -0.46885 -0.44665 -0.43541 -0.42572 -0.42068 -0.40403 -0.40006 -0.38911 -0.38194 -0.37938 -0.36821 -0.36048 -0.35376 -0.34971 -0.34226 -0.33861 -0.33402 -0.33249 -0.31140 -0.30709 -0.29369 -0.28693 -0.28444 -0.26102 -0.24447 -0.23977 -0.20619 -0.18954 -0.18059 -0.17233 -0.06789 -0.04272 -0.00958 0.00028 0.02149 0.02610 0.02926 0.03746 0.04868 0.05650 0.08466 0.09682 0.11077 0.11396 0.11805 0.11854 0.12516 0.13164 0.13580 0.14589 0.15386 0.16474 0.16765 0.17230 0.18099 0.18500 0.19371 0.20578 0.21427 0.22170 0.22530 0.23734 0.24553 0.25026 0.26439 0.26637 0.27365 0.28019 0.28633 0.29667 0.29983 0.31246 0.32034 0.32934 0.34325 0.34658 0.35518 0.35829 0.36692 0.37168 0.37549 0.37799 0.38212 0.38875 0.39246 0.40412 0.41180 0.41465 0.42114 0.42307 0.42671 0.43916 0.44776 0.46127 0.46186 0.48895 0.49490 0.49532 0.51369 0.52091 0.52878 0.53994 0.54684 0.57124 0.58463 0.59298 0.60381 0.60633 0.61441 0.64469 0.65228 0.67260 0.68254 0.68888 0.69928 0.71505 0.71889 0.72514 0.73996 0.75750 0.76528 0.78187 0.80021 0.81959 0.82989 0.83118 0.86071 0.87361 0.89234 0.90843 0.90992 0.93559 0.94935 0.95751 0.97602 0.98505 1.00387 1.02875 1.03708 1.04435 1.05747 1.08129 1.11181 1.12005 1.13942 1.15819 1.17964 1.21414 1.24201 1.27932 1.28970 1.31679 1.33018 1.42423 1.45358 1.46235 1.49028 1.58577 1.68352 1.73654 5.16339 5.18760 5.23453 7.42890 22.30403 22.36722 22.50382 22.53208 22.56318 22.58297 22.59994 22.61197 22.65936 22.68259 22.70165 22.75309 22.80325 31.48952 31.50083 41.43688 41.52285 41.53094 191.66891 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 S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.159583 -0.418222 -0.231482 -0.444501 -0.257778 -0.407555 -0.510500 -0.502306 -0.165704 -0.752435 0.406581 0.152885 0.226636 -0.414801 0.227484 -0.606196 -0.315684 0.282570 -0.351118 0.292730 0.262641 0.223595 0.269804 0.292998 0.294634 0.271764 0.276113 0.304121 0.225087 0.228809 0.247745 0.384472 0.348030 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 S O O O N N C C C C C C C C C C C C C 0.159583 -0.033750 -0.231482 -0.096471 0.035220 -0.103434 -0.217770 -0.016069 0.104100 -0.186036 0.406581 0.152885 0.226636 -0.138688 0.227484 -0.381109 -0.086875 0.282570 -0.103373 0.00000 -3.18275444e-01 -6.83385980e-01 3.53611297e-01 2.40439959e+02 4.63453186e+00 1.87514576e+02 -1.26578873e+01 -1.01865484e+01 1.13748620e+02 -13.1120 -7.6201 -0.0002 0.0008 0.0010 3.1699 14.6965 30.3400 37.3135 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 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 12.5458 30.2106 37.3075 47.0851 72.7302 97.6327 143.3623 156.1389 190.9036 218.1954 249.0228 283.9996 320.5894 327.7723 348.5924 361.5434 372.0376 420.4031 426.8470 443.3903 472.7621 490.7062 496.5308 532.0441 559.0090 583.2008 584.4431 594.2666 613.0877 648.3774 683.8919 689.5655 726.7430 748.2098 756.9685 773.7032 786.0909 798.3356 807.4151 824.9001 833.3133 899.9614 911.9630 923.6211 930.7237 935.1834 973.7145 1043.3753 1051.9018 1088.1715 1092.7564 1112.7288 1119.9429 1127.4388 1145.8002 1167.0496 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