Gaussian 09 GINC-KIMIK2031 CBGUSER 000282271 EM64L-G09RevD.01 25-Apr-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 304.2777999999998 0 1 AuxInfo=1/0/N:22,23,20,21,16,17,19,18,9,10,8,11,12,4,5,6,14,7,13,15,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:33SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s1s4;s4;s4s5;s6s7;;s11;s2s5s11;s1s8;s3s6s12;s8;s11;s14;s12;s16;s18s20;s17;s19s22;s9;s10;s16;s17;s19;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22012.inp" -scrdir="/scratch/" chk=000282271.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 000282271 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 10 11 11 11 12 12 14 16 16 17 17 18 18 19 19 20 20 21 22 22 23 7 14 13 15 7 8 9 6 9 13 10 15 10 14 16 24 25 12 13 17 15 19 18 20 26 22 27 21 29 23 28 21 30 31 23 32 33 1.7551 1.7596 1.2149 1.2144 1.4158 1.4623 1.3997 1.4101 1.3997 1.4962 1.4007 1.497 1.3903 1.4156 1.3999 1.0943 1.0953 1.4061 1.4951 1.3993 1.4951 1.3993 1.3893 1.3972 1.0887 1.4008 1.0949 1.3991 1.0886 1.4008 1.0949 1.4037 1.0901 1.09 1.3958 1.0906 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 7 8 6 6 9 5 5 10 1 1 4 4 4 14 4 4 5 6 6 7 12 12 13 11 11 15 2 2 5 1 1 8 3 3 6 8 8 20 11 11 22 14 14 21 12 12 23 16 16 21 18 18 20 17 17 23 19 19 22 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 8 9 9 9 13 13 10 15 15 4 10 10 14 16 16 5 24 24 7 25 25 13 17 17 15 19 19 5 11 11 8 18 18 6 12 12 20 26 26 22 27 27 21 29 29 23 28 28 21 30 30 20 31 31 23 32 32 22 33 33 92.5711 112.4476 119.1721 128.3803 120.724 121.3005 117.9755 120.5386 121.3766 118.0847 111.3593 126.5585 122.0823 112.3163 128.4528 119.2308 119.2753 121.0286 119.6961 118.2076 119.8623 121.9301 121.4612 119.8327 118.7061 121.4641 119.8424 118.6936 121.3175 121.4541 117.2284 111.3057 126.4907 122.2037 121.3174 121.5137 117.169 118.9255 120.4382 120.6363 120.1195 119.2841 120.5964 117.8271 121.3923 120.7806 120.1149 119.289 120.5961 120.9867 119.5865 119.4268 120.8262 119.6076 119.5662 120.0458 119.7293 120.2249 120.0447 119.7274 120.2279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 7 7 8 8 9 9 7 7 9 9 7 7 8 8 9 9 13 13 6 6 13 13 6 6 9 9 5 5 15 15 5 5 10 10 1 1 4 4 4 4 16 16 4 4 14 14 13 13 17 17 12 12 17 17 12 12 13 13 11 11 19 19 11 11 15 15 1 1 8 8 8 8 26 26 11 11 27 27 14 14 29 29 12 12 28 28 16 16 30 30 17 17 32 32 1 1 1 1 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 7 7 14 14 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 9 9 9 9 13 13 13 13 10 10 10 10 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 23 4 10 8 18 1 10 1 10 14 16 14 16 5 24 5 24 10 15 10 15 4 24 4 24 2 11 2 11 7 25 7 25 3 12 3 12 6 25 6 25 1 18 1 18 20 26 20 26 15 19 15 19 2 5 2 5 22 27 22 27 3 6 3 6 23 28 23 28 21 29 21 29 21 30 21 30 23 32 23 32 20 31 20 31 22 33 22 33 18 31 18 31 19 33 19 33 0.0009 -179.9966 -0.0005 179.9961 -0.001 179.9966 179.9993 -0.0031 0.0006 -179.9969 -179.9997 0.0028 -0.0007 179.9995 179.9996 -0.0002 -0.0017 179.9887 179.9905 -0.0191 0.0031 -179.9971 -179.9894 0.0104 179.8226 -0.1057 -0.185 179.8868 -0.002 179.9867 -179.9927 -0.004 -179.9018 0.1438 0.0889 -179.8656 -179.9984 0.0132 0.0044 -179.984 0.0001 -179.9967 179.9978 0.001 179.997 -0.0031 -0.0003 179.9995 0.0226 -179.9873 -179.9859 0.0043 -179.824 0.1041 0.1843 -179.8875 -0.0073 179.995 179.9845 -0.0132 179.9 -0.1457 -0.0903 179.864 0.0015 -179.9908 179.9919 -0.0004 -179.9974 0.0021 -0.0011 179.9983 -0.0002 179.9998 179.9999 0.0 0.0046 -179.9951 -179.9977 0.0026 0.0005 -179.9998 -179.9989 0.0008 -0.0041 -179.9993 179.988 -0.0071 0.0001 -179.9996 -179.9999 0.0004 0.0011 179.9962 -179.9992 -0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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= 13203 NPrTT= 68408 LenC2= 11059 LenP2D= 35570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.51D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00815 0.00832 0.01386 0.01459 0.01485 0.01607 0.01634 0.01685 0.01744 0.01777 0.01807 0.01848 0.01879 0.01902 0.02066 0.02084 0.02086 0.02087 0.02087 0.02087 0.02093 0.02107 0.02107 0.02109 0.02121 0.02121 0.02141 0.02153 0.02171 0.04544 0.14983 0.15655 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16023 0.19194 0.20585 0.22000 0.22069 0.22591 0.22845 0.23904 0.24427 0.24501 0.24761 0.25000 0.25000 0.25000 0.25002 0.25020 0.25178 0.25730 0.29181 0.31465 0.31952 0.32166 0.32890 0.34214 0.34253 0.34257 0.34316 0.34747 0.34757 0.34808 0.34836 0.34943 0.34977 0.35985 0.37469 0.39059 0.40216 0.41597 0.42008 0.42061 0.42811 0.43958 0.45006 0.45151 0.45502 0.45528 0.45613 0.45632 0.45847 0.46659 0.46902 0.48553 0.74273 0.97791 RFO step: Lambda=-8.41904270D-08. 1 2 0.00018647 0.00000009 0.00000012 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.43154 3.44933 2.40685 2.40601 2.71059 2.76066 2.66628 2.70930 2.66744 2.82112 2.67316 2.82259 2.64991 2.69947 2.68060 2.06926 2.06777 2.69548 2.82713 2.67729 2.82640 2.67754 2.66028 2.65994 2.06994 2.66265 2.06832 2.66906 2.06801 2.66249 2.06835 2.68546 2.06894 2.06966 2.68064 2.06961 2.06955 1.56455 1.96779 2.06892 2.24647 2.09630 2.11371 2.07318 2.09730 2.11685 2.06903 1.96300 2.19037 2.12981 1.96692 2.24410 2.07217 2.10087 2.12427 2.05805 2.07316 2.06479 2.14523 2.11738 2.08823 2.07758 2.11679 2.08914 2.07725 2.11668 2.11496 2.05155 1.96252 2.18880 2.13186 2.11660 2.11649 2.05010 2.08900 2.09443 2.09976 2.09956 2.06086 2.12277 2.06095 2.11755 2.10468 2.09928 2.06101 2.12290 2.10437 2.09092 2.08789 2.10802 2.08450 2.09066 2.09530 2.09452 2.09337 2.09487 2.09482 2.09350 -0.00001 3.14159 0.00001 -3.14159 0.00001 -3.14158 3.14159 -0.00001 -0.00001 3.14159 -3.14158 0.00001 0.00002 -3.14153 -3.14158 0.00005 -0.00003 3.14155 3.14150 -0.00011 -0.00001 3.14154 -3.14154 0.00002 3.14157 0.00021 -0.00009 -3.14145 0.00004 -3.14155 -3.14153 0.00006 3.14118 -0.00001 -0.00043 3.14157 3.14156 -0.00003 -0.00003 3.14156 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00010 -3.14152 -3.14155 0.00002 -3.14157 -0.00021 0.00008 3.14144 0.00001 -3.14155 3.14155 -0.00001 -3.14117 0.00001 0.00044 -3.14156 -0.00004 3.14156 3.14153 -0.00006 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00002 3.14158 3.14154 -0.00005 0.00000 3.14159 -3.14159 0.00000 0.00003 -3.14156 -3.14157 0.00002 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 -0.00009 -0.00007 -0.00004 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00001 0.00005 -0.00001 0.00001 0.00005 0.00004 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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0.00005 0.00000 -0.00005 0.00004 0.00007 -0.00011 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00011 0.00003 -0.00007 0.00009 0.00024 0.00029 0.00045 -0.00004 0.00006 -0.00024 -0.00014 0.00075 -0.00048 0.00095 -0.00028 -0.00008 -0.00001 -0.00023 -0.00017 0.00117 -0.00038 0.00132 -0.00023 0.00005 -0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.00028 -0.00025 -0.00008 -0.00074 0.00048 -0.00094 0.00028 0.00004 -0.00005 0.00023 0.00014 -0.00117 0.00038 -0.00134 0.00021 0.00008 0.00000 0.00024 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00010 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00003 3.43113 3.44898 2.40675 2.40592 2.71062 2.76068 2.66635 2.70931 2.66740 2.82130 2.67313 2.82263 2.65001 2.69956 2.68063 2.06923 2.06776 2.69554 2.82714 2.67725 2.82646 2.67750 2.66030 2.65996 2.06993 2.66271 2.06831 2.66910 2.06802 2.66256 2.06834 2.68546 2.06898 2.06966 2.68063 2.06963 2.06956 1.56457 1.96768 2.06906 2.24645 2.09636 2.11369 2.07313 2.09736 2.11683 2.06899 1.96312 2.19034 2.12973 1.96681 2.24410 2.07228 2.10073 2.12430 2.05815 2.07313 2.06493 2.14513 2.11737 2.08827 2.07755 2.11678 2.08915 2.07725 2.11671 2.11491 2.05156 1.96260 2.18879 2.13180 2.11652 2.11652 2.05014 2.08889 2.09454 2.09975 2.09951 2.06097 2.12271 2.06093 2.11756 2.10470 2.09924 2.06111 2.12283 2.10442 2.09093 2.08784 2.10806 2.08457 2.09056 2.09531 2.09453 2.09334 2.09489 2.09483 2.09347 0.00002 -3.14159 -0.00001 3.14158 -0.00003 3.14158 3.14159 0.00001 0.00002 -3.14157 3.14159 0.00000 0.00002 3.14155 -3.14155 -0.00002 0.00006 -3.14139 -3.14139 0.00034 -0.00005 -3.14158 3.14141 -0.00013 -3.14087 -0.00027 0.00086 3.14146 -0.00004 -3.14156 3.14142 -0.00011 -3.14084 -0.00039 0.00089 3.14134 -3.14157 -0.00005 0.00000 3.14152 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -0.00035 3.14139 3.14139 -0.00006 3.14088 0.00027 -0.00086 -3.14146 0.00005 3.14158 -3.14140 0.00013 3.14084 0.00039 -0.00089 -3.14134 0.00004 3.14156 -3.14141 0.00011 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -0.00002 3.14156 -3.14155 0.00002 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14157 -3.14153 0.00005 0.00000 3.14159 -3.14159 0.00000 -0.00001 -3.14159 -3.14158 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000014 0.001623 0.000186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.205523e-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 R37 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 10 11 11 11 12 12 14 16 16 17 17 18 18 19 19 20 20 21 22 22 23 7 14 13 15 7 8 9 6 9 13 10 15 10 14 16 24 25 12 13 17 15 19 18 20 26 22 27 21 29 23 28 21 30 31 23 32 33 1.8159 1.8253 1.2737 1.2732 1.4344 1.4609 1.4109 1.4337 1.4116 1.4929 1.4146 1.4936 1.4023 1.4285 1.4185 1.095 1.0942 1.4264 1.4961 1.4168 1.4957 1.4169 1.4078 1.4076 1.0954 1.409 1.0945 1.4124 1.0943 1.4089 1.0945 1.4211 1.0948 1.0952 1.4185 1.0952 1.0952 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 7 8 6 6 9 5 5 10 1 1 4 4 4 14 4 4 5 6 6 7 12 12 13 11 11 15 2 2 5 1 1 8 3 3 6 8 8 20 11 11 22 14 14 21 12 12 23 16 16 21 18 18 20 17 17 23 19 19 22 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 8 9 9 9 13 13 10 15 15 4 10 10 14 16 16 5 24 24 7 25 25 13 17 17 15 19 19 5 11 11 8 18 18 6 12 12 20 26 26 22 27 27 21 29 29 23 28 28 21 30 30 20 31 31 23 32 32 22 33 33 89.6419 112.7462 118.5405 128.7132 120.1089 121.1066 118.7844 120.1667 121.2864 118.5469 112.4715 125.4992 122.0293 112.6962 128.5773 118.7265 120.371 121.7116 117.9173 118.7834 118.3037 122.9129 121.3169 119.6467 119.0364 121.2832 119.699 119.0178 121.2768 121.1783 117.5449 112.4442 125.4093 122.1466 121.2721 121.266 117.4619 119.6909 120.0018 120.3074 120.2957 118.0785 121.6257 118.084 121.3267 120.5893 120.28 118.087 121.633 120.5715 119.8011 119.6274 120.7806 119.4331 119.7862 120.0516 120.0073 119.9411 120.027 120.0243 119.9487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 14 14 7 7 8 8 9 9 7 7 9 9 7 7 8 8 9 9 13 13 6 6 13 13 6 6 9 9 5 5 15 15 5 5 10 10 1 1 4 4 4 4 16 16 4 4 14 14 13 13 17 17 12 12 17 17 12 12 13 13 11 11 19 19 11 11 15 15 1 1 8 8 8 8 26 26 11 11 27 27 14 14 29 29 12 12 28 28 16 16 30 30 17 17 32 1 1 1 1 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 7 7 14 14 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 9 9 9 9 13 13 13 13 10 10 10 10 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 4 10 8 18 1 10 1 10 14 16 14 16 5 24 5 24 10 15 10 15 4 24 4 24 2 11 2 11 7 25 7 25 3 12 3 12 6 25 6 25 1 18 1 18 20 26 20 26 15 19 15 19 2 5 2 5 22 27 22 27 3 6 3 6 23 28 23 28 21 29 21 29 21 30 21 30 23 32 23 32 20 31 20 31 22 33 22 33 18 31 18 31 19 33 19 -0.0006 -180.0004 0.0004 180.0003 0.0007 180.0005 179.9999 -0.0003 -0.0004 -180.0004 180.0005 0.0005 0.0014 180.0037 -179.9995 0.0028 -0.0015 -180.0024 -180.0052 -0.0061 -0.0005 -180.0027 180.0031 0.0009 -180.0014 0.012 -0.005 180.0084 0.0025 -179.9975 180.0034 0.0034 -180.0238 -0.0004 -0.0247 179.9987 -180.0019 -0.0019 -0.0017 179.9983 0.0 -179.9999 180.0 0.0001 180.0 -0.0002 0.0 -180.0002 0.0058 180.0043 180.0026 0.0011 180.0014 -0.0119 0.0046 -180.0087 0.0006 180.0026 -180.0025 -0.0005 180.024 0.0005 0.0255 -179.9979 -0.0022 179.9981 -180.0037 -0.0034 -179.9999 0.0 0.0 179.9999 0.0 180.0 180.0001 0.0001 -0.0012 179.9991 -180.0033 -0.0029 0.0 -180.0 -179.9999 0.0001 0.0016 180.0017 -179.9987 0.0013 0.0 180.0001 -179.9999 0.0001 0.0001 -180.0 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2777999999998 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74102 1.22736 0.97793 1.00591 1.08652 0.84422 1.79055 1.79869 1.80830 0.21151 0.21002 0.20898 0.60621 0.71461 0.83035 0.28641 0.48318 0.85679 1.13243 0.85922 0.97222 0.84471 1.34396 1.09751 0.96505 0.41351 0.19149 0.33995 1.13244 0.85922 0.97263 0.84460 1.34451 1.09780 0.96341 0.41217 0.19229 0.33853 1.17429 0.81367 0.75328 0.40908 0.93104 0.91144 0.79079 -0.11131 -0.44545 0.20601 1.17429 0.81365 0.74855 0.47942 0.92391 0.91973 0.78912 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 AuxInfo=1/0/N:22,23,20,21,16,17,19,18,9,10,8,11,12,4,5,6,14,7,13,15,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:33SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s1s4;s4;s4s5;s6s7;;s11;s2s5s11;s1s8;s3s6s12;s8;s11;s14;s12;s16;s18s20;s17;s19s22;s9;s10;s16;s17;s19;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.812308 0.000000 5.530819 5.527503 0.000000 2.710365 4.248345 5.108222 0.000000 4.618078 2.413541 3.709030 2.448901 0.000000 4.151457 3.707327 2.413799 2.844219 1.433701 0.000000 1.815894 5.074592 4.235855 1.434384 2.810250 2.424379 0.000000 2.713545 5.301362 6.490217 1.460881 3.845792 4.293712 2.410820 0.000000 4.045516 2.837697 4.878313 1.410935 1.411550 2.465436 2.445829 2.589047 0.000000 2.867255 4.881248 2.834774 2.481394 2.468768 1.414576 1.402270 3.735687 2.852650 0.000000 6.981206 2.415218 3.703666 5.004774 2.555877 2.927083 5.177124 6.386204 3.844069 4.341515 0.000000 6.683209 3.704002 2.415527 5.208776 2.929704 2.555082 4.979444 6.664121 4.341158 3.844420 1.426388 0.000000 6.108914 1.273652 4.253854 3.803450 1.492875 2.548668 4.303046 5.088412 2.500102 3.841618 1.496053 2.547762 0.000000 1.825308 6.585210 6.789762 2.405244 4.828610 4.902849 2.566669 1.428500 3.772101 3.957326 7.376269 7.424703 6.208694 0.000000 5.367093 4.254295 1.273208 4.337790 2.551599 1.493648 3.783775 5.785049 3.840490 2.500280 2.547000 1.495664 2.980646 6.327836 0.000000 4.058410 5.499422 7.698625 2.594373 4.629363 5.382423 3.784664 1.418513 3.227864 5.041520 7.038514 7.552530 5.611327 2.449618 6.866964 0.000000 8.373077 2.846974 4.872724 6.273399 3.850440 4.343815 6.561873 7.594399 5.008665 5.758273 1.416760 2.457849 2.510556 8.671393 3.837957 8.095751 0.000000 2.879453 7.783719 8.162457 3.736888 6.183728 6.310467 3.961781 2.482425 5.036627 5.339223 8.738825 8.828274 7.518224 1.407759 7.733212 2.859800 10.005913 0.000000 7.875719 4.873215 2.847774 6.594319 4.346568 3.850078 6.250818 8.053825 5.758044 5.008467 2.458614 1.416892 3.839153 8.752670 2.510090 8.967280 2.829179 10.160113 0.000000 4.619763 6.872386 8.927906 3.841002 6.015157 6.679917 4.828405 2.443654 4.623286 6.177178 8.444545 8.927673 7.018684 2.802453 8.172867 1.407582 9.500086 2.463472 10.338871 0.000000 4.155994 7.893262 9.130451 4.282745 6.673146 7.071911 4.898054 2.832994 5.366348 6.300072 9.200026 9.491518 7.854968 2.418419 8.548742 2.456728 10.365031 1.412407 10.873501 1.421083 0.000000 9.343122 4.255554 5.094401 7.455607 5.006712 5.204273 7.563248 8.830566 6.269433 6.584160 2.450834 2.833214 3.810141 9.823257 4.328674 9.421461 1.409015 11.189254 2.448993 10.828822 11.634911 0.000000 9.123846 5.094547 4.256254 7.593341 5.206524 5.005765 7.430120 9.032501 6.584313 6.269401 2.834094 2.450683 4.329944 9.859474 3.809511 9.809320 2.449369 11.258847 1.408931 11.207581 11.865454 1.418533 0.000000 4.903772 2.473141 5.827417 2.194084 2.153802 3.444168 3.455700 2.907665 1.095008 3.947098 4.150254 4.941152 2.664957 4.277270 4.703603 3.038615 5.089121 5.375122 6.337120 4.429120 5.420289 6.446862 6.979529 0.000000 3.102222 5.831741 2.475641 3.487230 3.449035 2.160127 2.197984 4.608716 3.946431 1.094217 4.944950 4.154937 4.706919 4.559226 2.670036 5.975041 6.340759 5.864135 5.093546 7.016098 6.969367 6.983325 6.451233 5.040501 0.000000 4.895058 4.794689 7.800774 2.883683 4.400550 5.403180 4.261758 2.183087 3.008771 5.348822 6.607097 7.309809 5.125666 3.447172 6.834052 1.095363 7.529227 3.955157 8.722519 2.176516 3.450307 8.900138 9.430722 2.460940 6.370841 0.000000 8.777927 2.489580 5.825057 6.455681 4.161505 4.949569 6.965501 7.663556 5.094880 6.345938 2.159836 3.438011 2.680010 8.855533 4.704435 7.975018 1.094509 10.129555 3.923388 9.356506 10.340529 2.191030 3.452350 4.937440 7.050792 7.283225 0.000000 7.919173 5.825608 2.490770 6.999566 4.952481 4.161775 6.437775 8.454182 6.345255 5.094093 3.438642 2.160060 4.705466 8.995812 2.679676 9.485079 3.923396 10.397789 1.094525 10.818840 11.228060 3.452126 2.191044 7.047211 4.941501 9.350486 5.017370 0.000000 3.084294 8.749714 8.592632 4.591456 7.002454 6.953207 4.536337 3.476808 5.953189 5.836018 9.540050 9.503870 8.394756 2.186623 8.308263 3.954139 10.850493 1.094345 10.786966 3.456833 2.183025 11.980695 11.952035 6.384442 6.185585 5.049491 11.041348 10.929982 0.000000 5.714064 7.292916 9.861041 4.752827 6.753212 7.553044 5.845478 3.436276 5.341997 7.162013 9.076218 9.682888 7.608192 3.897229 9.036668 2.170658 10.031814 3.449311 11.099702 1.094838 2.180927 11.397625 11.883746 4.951134 8.042155 2.504473 9.778504 11.646045 4.353894 0.000000 5.046538 8.931156 10.182096 5.377227 7.766753 8.157539 5.946257 3.928167 6.451653 7.347736 10.289591 10.585867 8.933843 3.413402 9.629784 3.444454 11.442390 2.171337 11.966082 2.182958 1.095218 12.721086 12.960554 6.459764 7.969446 4.349214 11.392642 12.309459 2.507523 2.506391 0.000000 10.396780 4.912631 6.166383 8.421003 5.979851 6.272282 8.605202 9.761692 7.179317 7.662027 3.442780 3.928403 4.683950 10.808392 5.423821 10.265077 2.174455 12.157629 3.440045 11.667651 12.538905 1.095193 2.182311 7.247375 8.077687 9.670822 2.530712 4.359799 12.978615 12.175295 13.616796 0.000000 10.045932 6.166383 4.913832 8.636097 6.274656 5.979266 8.397233 10.083469 7.662136 7.179230 3.929247 3.442784 5.425054 10.866539 4.683545 10.889344 3.440359 12.270780 2.174533 12.284608 12.915708 2.182364 1.095157 8.073869 7.251873 10.523576 4.359907 2.531017 12.931647 12.972135 14.010877 2.511883 0.000000 0.6685181 0.1257140 0.1058155 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= 247 248 248 248 248 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 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= 13203 NPrTT= 68408 LenC2= 11014 LenP2D= 35333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 247 247 247 247 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1315.00854689705 -1314.90623331322 0.102313583832 -1315.25761809771 -0.351384784486 -1315.28234234606 -0.024724248354 -1315.38441585586 -0.102073509801 -1315.39096622280 -0.006550366941 -1315.39282366467 -0.001857441872 -1315.39302364995 -0.000199985273 -1315.39307573399 -0.000052084043 -1315.39307938803 -0.000003654039 -1315.39320848052 -0.000129092489 -1315.39320838936 0.000000091159 -1315.39320860041 -0.000000211050 -1315.39320887406 -0.000000273649 -1315.39320889914 -0.000000025081 -1315.39320890111 -0.000000001968 -1315.39320890113 -0.000000000020 -1315.39320890114 -0.000000000010 -1315.39320890117 -0.000000000036 -1315.39320890 19 1.311067912520e+03 -6.693215955684e+03 2.260887161904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.29428010e-01 3.94472404e-01 -5.64661397e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009129150 -0.045310191 -0.000019474 0.012299010 0.080179089 0.000127054 -0.012852017 -0.079991041 0.000125238 0.008731555 0.012491837 0.000000458 -0.006106815 0.013155101 -0.000072152 -0.008327087 -0.008541944 0.000033422 -0.005439318 0.005316010 0.000002691 -0.013316772 0.001197755 0.000006916 0.004409097 0.005218804 0.000005066 -0.000212930 -0.011129589 0.000020348 0.008624287 0.004867717 -0.000061404 0.006867033 -0.007198276 0.000043687 -0.009528593 -0.071412958 0.000008946 -0.002859230 0.009712524 0.000007503 0.012655591 0.070433294 -0.000202404 -0.000468839 0.006840228 0.000000520 -0.004504150 0.012261136 -0.000006082 0.009333816 -0.006467941 -0.000007634 -0.008187660 -0.010366366 0.000009177 0.001821615 0.012929947 0.000001618 0.010459438 -0.001460286 -0.000006391 -0.003688093 0.013417008 -0.000001999 -0.007718481 -0.011735048 -0.000012098 -0.002294085 0.000383276 0.000004435 -0.001997079 0.001155196 -0.000000503 -0.002096240 0.003774955 0.000003431 0.001687472 -0.000545363 0.000004340 0.001740554 0.000005837 0.000002984 0.002442876 -0.003164868 -0.000002698 0.001568149 0.003081492 0.000000340 0.003537191 -0.000017940 -0.000001750 -0.002648280 0.001843955 -0.000004149 -0.003061164 -0.000923347 -0.000009436 0.080179089 0.016869707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1315.40931813474 -1315.40939905772 -0.000080922985 -1315.40939943475 -0.000000377022 -1315.40939938800 0.000000046747 -1315.40939968012 -0.000000292117 -1315.40939968934 -0.000000009223 -1315.40939968958 -0.000000000246 -1315.40939968966 -0.000000000078 -1315.40939968972 -0.000000000060 -1315.40939968972 0.000000000002 -1315.40939969 10 1.309811924272e+03 -6.647946234938e+03 2.239007005119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.129998 -18.764383 -18.763700 -10.001334 -10.000762 -9.965821 -9.960363 -9.947106 -9.941588 -9.941001 -9.939292 -9.939190 -9.938892 -9.935543 -9.933117 -9.931824 -9.931678 -9.931525 -9.929025 -9.928905 -9.927002 -9.926918 -9.924875 -7.731363 -5.753650 -5.749157 -5.741808 -0.958058 -0.956092 -0.842195 -0.808777 -0.798084 -0.766077 -0.734460 -0.722366 -0.704883 -0.702985 -0.681948 -0.668108 -0.623027 -0.612275 -0.579936 -0.570639 -0.552952 -0.548909 -0.524742 -0.507840 -0.494431 -0.469557 -0.453755 -0.441387 -0.434445 -0.426971 -0.415115 -0.412207 -0.405925 -0.404417 -0.397768 -0.390585 -0.384738 -0.382021 -0.377341 -0.366737 -0.359693 -0.355819 -0.344988 -0.336695 -0.329187 -0.326095 -0.324682 -0.317220 -0.312927 -0.292715 -0.276587 -0.254696 -0.251404 -0.247375 -0.225675 -0.222376 -0.214594 -0.214245 -0.140337 -0.104379 -0.074538 -0.057250 -0.054358 -0.036267 -0.027664 0.000546 0.008427 0.031033 0.069561 0.087146 0.092446 0.101900 0.108842 0.114023 0.117141 0.121839 0.127258 0.135115 0.136659 0.141716 0.152143 0.165455 0.170052 0.177430 0.187397 0.190946 0.197685 0.203838 0.211496 0.217762 0.227178 0.235810 0.240170 0.245286 0.248435 0.252636 0.264922 0.268555 0.269493 0.274224 0.276396 0.287626 0.293611 0.294226 0.299548 0.301927 0.308195 0.310233 0.321197 0.324055 0.332676 0.337734 0.338622 0.345266 0.350644 0.350807 0.353847 0.356789 0.365406 0.366704 0.372218 0.375064 0.377333 0.386302 0.389080 0.393440 0.396443 0.404707 0.408127 0.408941 0.419284 0.423008 0.427375 0.437771 0.458317 0.458754 0.477708 0.483332 0.483673 0.492059 0.497782 0.500118 0.504292 0.515654 0.521150 0.535713 0.550351 0.554033 0.555357 0.577580 0.586096 0.588991 0.593239 0.601298 0.605841 0.609174 0.630440 0.634056 0.663604 0.675723 0.686731 0.702624 0.719063 0.735968 0.741240 0.765597 0.776814 0.794556 0.822071 0.823212 0.826546 0.859787 0.883153 0.891882 0.906279 0.916897 0.921255 0.946390 0.949077 0.960639 0.983570 0.992946 1.003379 1.013711 1.032709 1.038047 1.062262 1.066375 1.092900 1.122959 1.128597 1.132254 1.154388 1.159885 1.181958 1.193004 1.203148 1.213922 1.238461 1.260945 1.274669 1.307465 1.390061 1.405561 1.456342 1.470741 1.642524 1.720667 5.080238 5.120164 5.233921 7.546301 22.221495 22.392708 22.442414 22.481181 22.540052 22.552561 22.559313 22.581778 22.594348 22.610849 22.646832 22.664859 22.683217 22.701886 22.709636 22.735729 22.753676 22.765493 22.772328 22.805657 41.528463 41.559293 191.830040 121.095738 29.117082 29.117112 15.954078 15.954165 15.952373 15.952882 15.952021 15.952117 15.952363 15.951718 15.951959 15.952085 15.952928 15.952525 15.955279 15.954756 15.955718 15.954527 15.956183 15.953481 15.954091 15.955791 18.392498 17.453945 17.459841 17.471726 2.580388 2.616398 1.579922 1.574199 1.509540 1.673465 1.720646 1.615163 1.719430 1.644819 1.698969 1.935838 1.747771 1.638115 1.572976 1.555097 1.550761 1.503500 1.533334 1.457857 1.366516 1.347463 1.423603 1.574268 1.464818 1.507971 1.440637 1.309480 1.320149 1.047383 1.258809 1.559661 1.667278 1.029958 2.197881 1.849735 1.535102 1.755486 0.982893 1.517144 1.569419 1.563776 1.228306 1.668719 1.768290 1.421055 1.245395 1.297308 1.374780 1.304299 1.308413 2.361600 2.378257 1.652941 1.883073 1.506275 1.520890 1.497015 1.493609 1.555679 1.961552 1.952829 1.722089 2.552798 1.756153 1.286079 1.364505 1.858570 1.286931 1.242256 1.186391 1.307739 1.253053 1.432094 2.068052 1.400835 1.387313 1.422081 1.432368 1.537728 1.647180 1.772383 1.490362 1.323993 1.118594 1.280486 1.124126 1.247319 1.755200 1.629537 1.348060 1.281947 1.469109 2.596951 1.289908 1.495255 1.361084 1.690473 1.436980 1.315453 1.792855 2.009962 2.025637 1.362337 1.982206 1.353099 2.156264 1.394123 1.722833 2.020731 1.884610 1.500296 1.596440 1.486409 1.592122 1.766505 1.875179 1.486707 1.896276 1.918762 2.210775 1.933975 1.492299 1.468117 2.191017 2.361159 2.068026 2.329027 1.529843 2.142273 1.517156 2.415002 1.521541 2.267147 2.395583 1.572448 3.364396 2.433410 2.052606 1.621781 2.180002 2.433759 1.564645 2.044528 2.355088 2.094021 2.442182 2.987227 2.113539 2.923072 2.699078 2.164729 3.235432 3.233891 2.488922 2.919199 2.517084 2.387998 2.478076 2.513235 2.464469 2.648945 2.312446 2.379134 2.479362 2.528786 2.101759 2.647321 2.775306 2.701326 2.683167 2.780169 2.886342 2.772978 2.783308 2.883932 2.912948 2.911889 2.700710 2.906636 2.766864 2.814670 2.742545 2.816780 2.879437 2.938401 2.773057 2.802114 2.950227 3.085065 3.021415 3.065929 2.777983 2.919429 2.966313 3.068459 2.932340 2.835481 2.957349 2.968754 2.903934 2.919641 5.136015 5.234402 13.838546 13.881984 13.865236 29.870296 57.414346 57.408736 57.409036 57.413031 57.410534 57.404574 57.402295 57.410078 57.409752 57.409641 57.402081 57.399634 57.402121 57.396445 57.397019 57.394289 57.402465 57.387356 57.380417 57.382720 105.845614 105.840769 495.439370 1.309811924272D+03 PT2313.500S 2018-04-25T02:30:26.000+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 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.311451 -0.160052 -0.157597 0.567146 0.236097 0.256330 -0.451642 0.413457 -0.549373 -0.462839 0.257970 0.257501 -0.209167 -0.364590 -0.198962 -0.371766 -0.377958 -0.300542 -0.375414 -0.245725 -0.233945 -0.232189 -0.231997 0.288872 0.298036 0.248711 0.287844 0.287509 0.253114 0.235678 0.238036 0.242959 0.243045 0.00000 -9.96582 -9.96036 -9.94711 -9.94159 -9.94100 -9.93929 -9.93919 -9.93889 -9.93554 -9.93312 -9.93182 -9.93168 -9.93152 -9.92903 -9.92891 -9.92700 -9.92692 -9.92487 -7.73136 -5.75365 -5.74916 -5.74181 -0.95806 -0.95609 -0.84219 -0.80878 -0.79808 -0.76608 -0.73446 -0.72237 -0.70488 -0.70299 -0.68195 -0.66811 -0.62303 -0.61228 -0.57994 -0.57064 -0.55295 -0.54891 -0.52474 -0.50784 -0.49443 -0.46956 -0.45375 -0.44139 -0.43445 -0.42697 -0.41512 -0.41221 -0.40593 -0.40442 -0.39777 -0.39059 -0.38474 -0.38202 -0.37734 -0.36674 -0.35969 -0.35582 -0.34499 -0.33670 -0.32919 -0.32610 -0.32468 -0.31722 -0.31293 -0.29272 -0.27659 -0.25470 -0.25140 -0.24738 -0.22568 -0.22238 -0.21459 -0.21425 -0.14034 -0.10438 -0.07454 -0.05725 -0.05436 -0.03627 -0.02766 0.00055 0.00843 0.03103 0.06956 0.08715 0.09245 0.10190 0.10884 0.11402 0.11714 0.12184 0.12726 0.13512 0.13666 0.14172 0.15214 0.16546 0.17005 0.17743 0.18740 0.19095 0.19768 0.20384 0.21150 0.21776 0.22718 0.23581 0.24017 0.24529 0.24843 0.25264 0.26492 0.26856 0.26949 0.27422 0.27640 0.28763 0.29361 0.29423 0.29955 0.30193 0.30820 0.31023 0.32120 0.32406 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16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22729 0.97878 1.00563 1.09017 0.86759 1.78974 1.79675 1.80861 0.21184 0.21061 0.20923 0.59219 0.68511 0.82978 0.32045 0.49518 0.87848 1.13254 0.85914 0.97612 0.86931 1.34088 1.05810 0.96161 0.42829 0.21765 0.35439 1.13254 0.85914 0.97647 0.86908 1.34088 1.05866 0.96049 0.42714 0.21856 0.35319 1.17432 0.81371 0.75285 0.43073 0.92792 0.90387 0.78607 -0.12156 -0.44577 0.20956 1.17432 0.81369 0.74766 0.49407 0.91949 0.90962 0.78572 -0.06486 -0.28430 0.23318 1.17434 0.81372 0.75015 0.49555 0.91039 0.91711 0.78166 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0.249339 0.234112 0.235555 0.240715 0.240897 0.00000 5.10453518e-01 4.25321756e-01 3.60367918e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2974 1.0811 0.0009 1.6888 -95.5715 -143.8912 -143.7973 -1.5166 -0.0003 -0.0022 32.1819 -16.1378 -16.0440 -1.5166 -0.0003 -0.0022 -83.7458 62.8122 0.1658 15.3159 52.2337 0.0519 -32.6408 13.9833 0.0672 0.0036 -8504.3158 -2132.3947 -158.6729 96.1944 -0.1692 137.3219 0.0177 -0.3083 0.0399 -1969.9204 -2011.6100 -383.4504 -0.0378 -0.1251 49.4517 0 -1315.4093997 5.37E-9 3.247E-5 23.926422,-11.9980956,-11.9283264,-1.127527,-0.0002452,-0.0016023 C01 [X(C20H10O2S1)] 0.5104535 0.4253218 0.0003604 @ -0.000035846 0.000090748 -0.000000800 -0.000015462 -0.000035139 -0.000010398 0.000015046 0.000020845 0.000021410 -0.000023990 -0.000012545 0.000000686 0.000058193 -0.000037794 -0.000012191 0.000025738 -0.000008114 0.000017524 0.000169364 -0.000050628 -0.000000795 0.000014269 0.000028346 0.000000143 -0.000033006 0.000068081 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AuxInfo=1/0/N:22,23,20,21,16,17,19,18,9,10,8,11,12,4,5,6,14,7,13,15,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:33SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s1s4;s4;s4s5;s6s7;;s11;s2s5s11;s1s8;s3s6s12;s8;s11;s14;s12;s16;s18s20;s17;s19s22;s9;s10;s16;s17;s19;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000282271 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C20H10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2777999999998 0 1 AuxInfo=1/0/N:22,23,20,21,16,17,19,18,9,10,8,11,12,4,5,6,14,7,13,15,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:33SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s1s4;s4;s4s5;s6s7;;s11;s2s5s11;s1s8;s3s6s12;s8;s11;s14;s12;s16;s18s20;s17;s19s22;s9;s10;s16;s17;s19;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22538.inp" -scrdir="/scratch/" chk=000282271-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 000282271 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000172 0.000039 0.004586 0.001660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.454038e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1783.7178483082 258 604 258 81 81 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 0 304.2777999999998 AuxInfo=1/0/N:22,23,20,21,16,17,19,18,9,10,8,11,12,4,5,6,14,7,13,15,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:33SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s1s4;s4;s4s5;s6s7;;s11;s2s5s11;s1s8;s3s6s12;s8;s11;s14;s12;s16;s18s20;s17;s19s22;s9;s10;s16;s17;s19;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.812308 0.000000 5.530818 5.527504 0.000000 2.710366 4.248345 5.108222 0.000000 4.618078 2.413542 3.709030 2.448900 0.000000 4.151456 3.707328 2.413798 2.844219 1.433702 0.000000 1.815894 5.074593 4.235856 1.434384 2.810250 2.424380 0.000000 2.713545 5.301363 6.490217 1.460881 3.845792 4.293712 2.410819 0.000000 4.045516 2.837697 4.878313 1.410935 1.411550 2.465437 2.445830 2.589047 0.000000 2.867254 4.881249 2.834774 2.481394 2.468768 1.414576 1.402271 3.735686 2.852649 0.000000 6.981205 2.415218 3.703666 5.004774 2.555877 2.927083 5.177124 6.386203 3.844068 4.341514 0.000000 6.683208 3.704002 2.415527 5.208777 2.929705 2.555082 4.979445 6.664121 4.341158 3.844420 1.426388 0.000000 6.108914 1.273652 4.253854 3.803450 1.492875 2.548669 4.303047 5.088413 2.500102 3.841618 1.496053 2.547763 0.000000 1.825309 6.585211 6.789762 2.405245 4.828610 4.902850 2.566669 1.428500 3.772102 3.957327 7.376269 7.424703 6.208695 0.000000 5.367093 4.254296 1.273208 4.337790 2.551600 1.493648 3.783775 5.785049 3.840490 2.500281 2.546999 1.495664 2.980646 6.327836 0.000000 4.058410 5.499423 7.698625 2.594373 4.629363 5.382423 3.784664 1.418513 3.227865 5.041520 7.038514 7.552531 5.611327 2.449618 6.866964 0.000000 8.373078 2.846974 4.872724 6.273399 3.850440 4.343815 6.561874 7.594400 5.008665 5.758273 1.416761 2.457849 2.510557 8.671393 3.837957 8.095752 0.000000 2.879453 7.783720 8.162457 3.736889 6.183728 6.310468 3.961780 2.482425 5.036627 5.339223 8.738825 8.828275 7.518224 1.407759 7.733212 2.859800 10.005914 0.000000 7.875719 4.873215 2.847774 6.594319 4.346568 3.850078 6.250818 8.053825 5.758044 5.008467 2.458614 1.416891 3.839153 8.752670 2.510090 8.967280 2.829179 10.160113 0.000000 4.619764 6.872387 8.927906 3.841002 6.015157 6.679917 4.828405 2.443655 4.623286 6.177177 8.444545 8.927673 7.018684 2.802453 8.172867 1.407582 9.500086 2.463472 10.338871 0.000000 4.155994 7.893262 9.130451 4.282745 6.673146 7.071911 4.898053 2.832994 5.366349 6.300072 9.200026 9.491518 7.854968 2.418419 8.548742 2.456728 10.365031 1.412407 10.873501 1.421083 0.000000 9.343123 4.255554 5.094401 7.455607 5.006712 5.204273 7.563249 8.830566 6.269434 6.584160 2.450835 2.833214 3.810142 9.823258 4.328674 9.421461 1.409015 11.189254 2.448993 10.828823 11.634912 0.000000 9.123845 5.094546 4.256254 7.593341 5.206524 5.005765 7.430120 9.032501 6.584313 6.269401 2.834095 2.450683 4.329944 9.859474 3.809510 9.809321 2.449369 11.258847 1.408931 11.207582 11.865454 1.418533 0.000000 4.903772 2.473142 5.827417 2.194084 2.153801 3.444169 3.455700 2.907665 1.095008 3.947098 4.150254 4.941152 2.664957 4.277270 4.703603 3.038616 5.089122 5.375122 6.337120 4.429120 5.420289 6.446862 6.979529 0.000000 3.102222 5.831741 2.475641 3.487230 3.449035 2.160127 2.197984 4.608716 3.946431 1.094217 4.944950 4.154937 4.706920 4.559226 2.670036 5.975041 6.340760 5.864135 5.093546 7.016098 6.969367 6.983326 6.451233 5.040501 0.000000 4.895058 4.794690 7.800774 2.883683 4.400550 5.403181 4.261757 2.183087 3.008771 5.348822 6.607097 7.309809 5.125666 3.447172 6.834052 1.095363 7.529227 3.955157 8.722519 2.176516 3.450307 8.900138 9.430722 2.460940 6.370840 0.000000 8.777927 2.489580 5.825057 6.455680 4.161505 4.949569 6.965501 7.663556 5.094880 6.345938 2.159836 3.438011 2.680010 8.855533 4.704435 7.975018 1.094509 10.129555 3.923388 9.356506 10.340529 2.191031 3.452350 4.937440 7.050792 7.283225 0.000000 7.919172 5.825608 2.490770 6.999566 4.952482 4.161774 6.437776 8.454182 6.345255 5.094093 3.438643 2.160060 4.705467 8.995812 2.679676 9.485079 3.923396 10.397789 1.094526 10.818840 11.228060 3.452126 2.191044 7.047212 4.941502 9.350486 5.017370 0.000000 3.084294 8.749715 8.592632 4.591456 7.002454 6.953207 4.536337 3.476808 5.953190 5.836018 9.540050 9.503870 8.394756 2.186623 8.308263 3.954139 10.850494 1.094345 10.786966 3.456832 2.183025 11.980695 11.952035 6.384442 6.185585 5.049491 11.041348 10.929982 0.000000 5.714064 7.292916 9.861041 4.752826 6.753211 7.553044 5.845477 3.436276 5.341997 7.162012 9.076217 9.682888 7.608191 3.897228 9.036668 2.170657 10.031814 3.449311 11.099701 1.094838 2.180927 11.397626 11.883745 4.951133 8.042154 2.504472 9.778503 11.646045 4.353894 0.000000 5.046538 8.931157 10.182095 5.377227 7.766753 8.157539 5.946256 3.928167 6.451653 7.347736 10.289591 10.585867 8.933843 3.413401 9.629783 3.444454 11.442391 2.171336 11.966082 2.182958 1.095217 12.721086 12.960554 6.459763 7.969445 4.349214 11.392642 12.309459 2.507523 2.506391 0.000000 10.396779 4.912630 6.166384 8.421002 5.979851 6.272281 8.605202 9.761692 7.179316 7.662027 3.442780 3.928403 4.683949 10.808392 5.423821 10.265077 2.174454 12.157629 3.440046 11.667651 12.538905 1.095193 2.182312 7.247374 8.077688 9.670822 2.530712 4.359800 12.978615 12.175294 13.616796 0.000000 10.045932 6.166383 4.913833 8.636098 6.274657 5.979267 8.397233 10.083469 7.662136 7.179231 3.929247 3.442784 5.425054 10.866540 4.683546 10.889345 3.440358 12.270781 2.174533 12.284608 12.915708 2.182363 1.095157 8.073869 7.251874 10.523576 4.359907 2.531018 12.931647 12.972135 14.010877 2.511883 0.000000 C20H10O2S 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 0 304.2777999999998 AuxInfo=1/0/N:22,23,20,21,16,17,19,18,9,10,8,11,12,4,5,6,14,7,13,15,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:33SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s1s4;s4;s4s5;s6s7;;s11;s2s5s11;s1s8;s3s6s12;s8;s11;s14;s12;s16;s18s20;s17;s19s22;s9;s10;s16;s17;s19;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6685180 0.1257139 0.1058155 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= 13203 NPrTT= 68408 LenC2= 11014 LenP2D= 35333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 246 247 247 247 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1315.02523168190 -1314.23046411288 0.794767569021 -1314.87182896712 -0.641364854239 -1313.40534143976 1.466487527357 -1315.35797355373 -1.952632113967 -1315.35338310645 0.004590447278 -1315.39164384880 -0.038260742346 -1315.40858275514 -0.016938906340 -1315.40906619815 -0.000483443009 -1315.40914066232 -0.000074464172 -1315.40915601265 -0.000015350328 -1315.40941836284 -0.000262350190 -1315.40941756620 0.000000796639 -1315.40941873753 -0.000001171328 -1315.40941886588 -0.000000128357 -1315.40941902266 -0.000000156773 -1315.40941903045 -0.000000007793 -1315.40941903065 -0.000000000202 -1315.40941903071 -0.000000000059 -1315.40941903073 -0.000000000023 -1315.40941903 20 1.309811948153e+03 -6.647946289144e+03 2.239007073652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072850. IVT= 221824 IEndB= 221824 NGot= 939524096 MDV= 381138107 LenX= 381138107 LenY= 381071102 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= 33411 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566861133. 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= 33411 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= 1.43D-14 1.00D-09 XBig12= 1.60D+03 1.85D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 4.10D+02 3.03D+00. 99 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 2.36D+00 1.83D-01. 99 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.41D-03 5.75D-03. 94 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 5.89D-07 6.25D-05. 25 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 5.16D-11 5.19D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.18D-14 8.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 517 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 485.494 7.291 257.143 0.022 -0.008 85.038 891.863 14.614 723.832 0.046 -0.021 130.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3117.200S 2018-04-25T02:43:34.000+02:00 -88.13000 -18.76438 -18.76370 -10.00134 -10.00076 -9.96582 -9.96036 -9.94711 -9.94159 -9.94100 -9.93929 -9.93919 -9.93889 -9.93554 -9.93312 -9.93182 -9.93168 -9.93152 -9.92902 -9.92890 -9.92700 -9.92692 -9.92487 -7.73136 -5.75365 -5.74915 -5.74181 -0.95806 -0.95609 -0.84219 -0.80878 -0.79808 -0.76608 -0.73446 -0.72237 -0.70488 -0.70298 -0.68195 -0.66811 -0.62303 -0.61228 -0.57994 -0.57064 -0.55295 -0.54891 -0.52474 -0.50784 -0.49443 -0.46955 -0.45375 -0.44139 -0.43444 -0.42697 -0.41511 -0.41221 -0.40592 -0.40441 -0.39777 -0.39058 -0.38474 -0.38202 -0.37734 -0.36674 -0.35969 -0.35582 -0.34498 -0.33669 -0.32919 -0.32609 -0.32468 -0.31722 -0.31293 -0.29272 -0.27659 -0.25470 -0.25140 -0.24738 -0.22567 -0.22238 -0.21460 -0.21425 -0.14034 -0.10438 -0.07454 -0.05725 -0.05436 -0.03627 -0.02766 0.00055 0.00843 0.03104 0.06956 0.08715 0.09245 0.10190 0.10885 0.11402 0.11714 0.12184 0.12726 0.13512 0.13666 0.14171 0.15215 0.16545 0.17004 0.17742 0.18740 0.19095 0.19768 0.20384 0.21149 0.21778 0.22719 0.23585 0.24017 0.24528 0.24844 0.25264 0.26492 0.26855 0.26952 0.27422 0.27639 0.28762 0.29361 0.29425 0.29954 0.30193 0.30820 0.31023 0.32120 0.32405 0.33267 0.33774 0.33863 0.34527 0.35065 0.35082 0.35385 0.35680 0.36541 0.36671 0.37223 0.37506 0.37734 0.38630 0.38909 0.39347 0.39645 0.40473 0.40813 0.40895 0.41929 0.42301 0.42738 0.43778 0.45832 0.45875 0.47771 0.48333 0.48369 0.49205 0.49778 0.50012 0.50430 0.51565 0.52115 0.53571 0.55035 0.55404 0.55536 0.57758 0.58611 0.58900 0.59324 0.60130 0.60584 0.60917 0.63044 0.63405 0.66360 0.67572 0.68674 0.70262 0.71907 0.73596 0.74124 0.76560 0.77682 0.79454 0.82207 0.82321 0.82654 0.85978 0.88315 0.89188 0.90627 0.91690 0.92125 0.94639 0.94908 0.96064 0.98357 0.99300 1.00338 1.01370 1.03270 1.03808 1.06226 1.06639 1.09291 1.12297 1.12859 1.13227 1.15439 1.15987 1.18195 1.19301 1.20315 1.21392 1.23845 1.26094 1.27467 1.30746 1.39007 1.40556 1.45634 1.47074 1.64253 1.72066 5.08025 5.12017 5.23394 7.54631 22.22150 22.39271 22.44242 22.48118 22.54005 22.55256 22.55931 22.58178 22.59435 22.61085 22.64683 22.66486 22.68322 22.70189 22.70964 22.73573 22.75368 22.76550 22.77233 22.80566 41.52846 41.55929 191.83004 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.261482 -0.198039 -0.196163 0.568457 0.271467 0.274938 -0.423047 0.417760 -0.545592 -0.463234 0.274166 0.274250 -0.231260 -0.345128 -0.221254 -0.362573 -0.376147 -0.299540 -0.373426 -0.239797 -0.232196 -0.228328 -0.228222 0.291198 0.301764 0.244975 0.291530 0.291350 0.249331 0.234110 0.235557 0.240717 0.240895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O C C C C C C C C C C C C C C C C C C C C 0.261482 -0.198039 -0.196163 0.568457 0.271467 0.274938 -0.423047 0.417760 -0.254394 -0.161470 0.274166 0.274250 -0.231260 -0.345128 -0.221254 -0.117599 -0.084617 -0.050209 -0.082076 -0.005687 0.003361 0.012389 0.012673 0.00000 4.96567400e-01 4.41283845e-01 3.60690875e-04 4.85494307e+02 7.29050393e+00 2.57143330e+02 2.23822807e-02 -7.93217147e-03 8.50382497e+01 -6.5751 -0.0015 0.0015 0.0015 4.0277 4.9452 34.6155 52.9225 83.0748 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 34.5927 52.9172 83.0746 105.8085 123.4795 152.7507 175.7961 198.9021 206.0406 245.9204 254.3024 284.5148 330.9355 372.6396 376.9271 417.5359 436.2612 443.9518 448.8163 448.8498 452.8178 485.3864 492.5795 519.2449 543.9027 593.2091 625.3773 646.6015 667.5417 682.1901 693.9100 697.5146 725.5780 726.1514 733.2682 746.2007 780.8344 808.9934 826.9580 866.8256 870.2756 928.3904 938.4739 948.7145 949.7556 953.7455 969.3294 990.4237 999.6288 1016.3785 1019.9139 1033.6230 1039.6663 1059.2524 1085.5905 1125.2311 1130.8658 1164.4308 1174.7064 1176.8331 1218.5664 1232.2035 1246.9403 1282.1143 1285.5619 1319.2701 1383.0426 1389.5824 1400.5277 1408.6824 1435.9513 1441.3126 1451.3720 1469.2907 1478.4580 1526.9885 1541.5201 1552.7606 1571.7242 1594.3325 1596.5260 1605.6862 1618.7875 3135.2919 3137.1853 3144.2224 3150.4372 3151.8921 3157.8463 3159.8188 3162.6089 3171.8817 3172.1262 6.5955 8.1606 6.3265 6.2460 4.8546 7.3084 5.0022 5.9436 6.6042 8.6708 5.9641 7.8187 6.2168 10.9045 9.5504 3.3497 3.7993 3.2154 4.3192 8.2557 9.6533 8.3916 7.8555 4.3769 8.1198 5.1933 7.2426 6.5227 6.3730 7.3031 5.1805 7.2740 2.4690 6.7210 4.0802 1.6756 2.0868 1.8102 7.0875 2.1759 1.4244 1.4572 6.2127 1.5081 8.0700 1.4133 2.0962 1.3355 1.3975 1.3767 2.9033 2.0949 4.2418 2.1274 2.6404 2.5733 1.9032 1.7457 1.1610 1.2435 2.1309 1.3512 1.8609 1.9164 2.4015 3.6386 5.1971 6.7327 6.5157 4.9671 2.7559 2.6690 3.2506 2.6764 4.3543 11.0049 10.0403 8.4895 6.5246 8.0981 7.0152 6.6999 7.6244 1.0859 1.0863 1.0898 1.0916 1.0902 1.0952 1.0926 1.0946 1.1006 1.1004 0.0047 0.0135 0.0257 0.0412 0.0436 0.1005 0.0911 0.1385 0.1652 0.3090 0.2272 0.3729 0.4011 0.8921 0.7994 0.3441 0.4260 0.3734 0.5126 0.9800 1.1662 1.1649 1.1230 0.6953 1.4153 1.0767 1.6689 1.6068 1.6732 2.0025 1.4697 2.0851 0.7658 2.0880 1.2926 0.5497 0.7496 0.6980 2.8557 0.9633 0.6356 0.7400 3.2238 0.7997 4.2889 0.7574 1.1605 0.7718 0.8228 0.8379 1.7794 1.3187 2.7014 1.4064 1.8334 1.9197 1.4340 1.3946 0.9439 1.0147 1.8643 1.2087 1.7048 1.8560 2.3384 3.7312 5.8571 7.6597 7.5300 5.8074 3.3481 3.2668 4.0343 3.4042 5.6077 15.1185 14.0571 12.0598 9.4964 12.1280 10.5352 10.1775 11.7716 6.2891 6.2990 6.3477 6.3835 6.3809 6.4344 6.4272 6.4508 6.5242 6.5238 3.4320 0.2897 1.8276 0.7265 0.0546 3.0909 0.9775 0.1571 0.4490 0.0907 1.7463 0.3936 0.1793 26.8496 1.2843 9.6764 0.9158 0.9361 1.5730 1.6404 2.1159 0.0655 6.5429 2.0563 28.1689 0.3029 1.2712 2.7249 4.4235 7.7174 1.4818 1.8275 63.1956 3.0596 5.6070 79.3974 20.6180 30.6236 1.4546 0.0052 0.4893 0.8922 66.8818 28.3264 0.9213 0.0294 1.6987 0.0018 6.0106 0.0087 17.3317 2.8699 6.1039 2.3259 4.1077 6.9282 2.9384 0.7692 5.2974 24.4214 0.3007 7.7353 10.1228 99.5130 378.9940 584.1764 42.9971 6.3628 2.2052 3.2997 27.3025 1.2910 5.6967 20.7486 10.0027 5.4645 298.8192 38.8626 0.7802 13.5629 0.1881 15.1836 0.1422 0.3164 3.8102 4.1186 1.4237 6.8093 13.1885 3.2666 1.3850 49.1753 19.9894 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 0.15 0.00 0.00 0.12 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.15 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 -0.21 0.00 0.00 -0.24 0.00 0.00 -0.29 0.00 0.00 0.16 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.18 0.00 0.00 -0.29 0.00 0.00 -0.33 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