Gaussian 09 GINC-KIMIK2019 CBGUSER 000191812 EM64L-G09RevD.01 19-Oct-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 238.1353999999999 0 1 AuxInfo=1/0/N:14,15,16,17,9,10,13,18,8,11,12,6,5,7,1,2,3,4/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:29O1O1O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s9;s1s5s10;s2s6s8;s6;s13;s13;s14;s15;s7s16s17;s8;s9;s9;s10;s10;s5;s6;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28569.inp" -scrdir="/scratch/" chk=000191812.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 000191812 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 13 13 14 14 15 15 16 16 17 17 11 12 7 7 8 11 24 12 13 25 18 9 12 19 10 20 21 11 22 23 14 15 16 26 17 27 18 28 18 29 1.2072 1.2091 1.2216 1.2204 1.4767 1.4149 1.019 1.4185 1.4245 1.0241 1.4712 1.5544 1.5444 1.1233 1.5356 1.1044 1.1049 1.5201 1.1072 1.1071 1.4167 1.4089 1.3885 1.0884 1.3898 1.0983 1.4065 1.097 1.4063 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 12 12 13 3 3 4 5 5 5 9 9 12 8 8 8 10 10 20 9 9 9 11 11 22 1 1 5 2 2 6 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 7 7 16 5 5 5 6 6 6 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 11 24 24 13 25 25 4 18 18 9 12 19 12 19 19 10 20 21 20 21 21 11 22 23 22 23 23 5 10 10 6 8 8 14 15 15 16 26 26 17 27 27 18 28 28 18 29 29 16 17 17 112.619 118.9445 121.9882 125.9664 118.4451 115.5884 124.6977 117.5523 117.75 105.4746 110.2952 108.4847 112.8018 111.1319 108.5569 106.3989 110.4519 111.9496 110.9904 110.5077 106.6079 106.4149 112.3735 112.4455 110.0209 109.9019 105.7186 123.0165 128.4257 108.4901 122.8251 123.439 113.7068 117.0564 122.5381 120.4055 119.6692 120.8973 119.4334 119.6595 120.5315 119.809 119.6748 120.8398 119.4854 119.8102 120.6216 119.5682 119.494 119.7252 120.7807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 24 24 24 8 8 24 24 13 13 25 25 12 12 25 25 3 3 4 4 5 5 5 12 12 12 19 19 19 5 5 9 9 19 19 8 8 8 20 20 20 21 21 21 9 9 22 22 23 23 6 6 15 15 6 6 14 14 13 13 26 26 13 13 27 27 14 14 28 28 15 15 29 29 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 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 12 19 9 12 19 1 10 1 10 2 8 2 8 14 15 14 15 16 17 16 17 10 20 21 10 20 21 10 20 21 2 6 2 6 2 6 11 22 23 11 22 23 11 22 23 1 5 1 5 1 5 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 7 17 7 17 7 16 7 16 -5.6805 116.4007 -124.8225 -158.0835 -36.0023 82.7745 -174.5475 8.2166 -23.0997 159.6644 -1.4235 -179.5208 178.7214 0.6241 179.6711 -0.3906 -0.4701 179.4682 0.0797 -179.9354 -179.935 0.0499 0.8796 -119.6693 121.6988 -119.5714 119.8798 1.2478 118.2472 -2.3017 -120.9336 1.0451 179.129 118.6943 -63.2218 -117.6876 60.3963 3.6975 -116.782 124.0728 123.8988 3.4193 -115.7259 -118.0437 121.4768 2.3316 175.7554 -7.2033 -62.2604 114.7809 53.7523 -129.2063 179.9408 -0.1587 0.001 179.9016 -179.9269 0.1238 0.0095 -179.9399 -0.0287 179.9705 -179.9308 0.0684 0.008 -179.9966 179.9577 -0.0469 -179.9687 0.0466 0.0321 -179.9526 179.9792 -0.0361 -0.0163 179.9684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7155 LenP2D= 23653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.45D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00241 0.00483 0.00749 0.00913 0.01360 0.01400 0.01439 0.01629 0.01773 0.01945 0.02034 0.02044 0.02090 0.02111 0.02141 0.02147 0.02266 0.03281 0.03590 0.04200 0.04673 0.05105 0.05321 0.05761 0.06768 0.06840 0.07927 0.08436 0.09687 0.10861 0.13850 0.15471 0.15695 0.15962 0.16000 0.16002 0.16013 0.20156 0.21774 0.22000 0.22669 0.23165 0.23321 0.24064 0.24973 0.25000 0.25001 0.25095 0.25517 0.26106 0.28010 0.28259 0.29244 0.31219 0.31762 0.32925 0.32942 0.33171 0.33313 0.33541 0.33941 0.33999 0.34078 0.34990 0.36533 0.40038 0.40396 0.41603 0.42094 0.43687 0.43880 0.44516 0.44882 0.45794 0.47772 0.54305 0.70345 0.94917 0.97747 1.00462 RFO step: Lambda=-1.10285621D-07. 1 2 3 0.00220846 0.00000224 0.00000000 0.00000137 0.00000035 0.00000035 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 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 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 2.37549 2.38592 2.44421 2.44176 2.76269 2.62939 1.93089 2.63949 2.68077 1.93553 2.79350 2.96377 2.91588 2.10599 2.92881 2.08675 2.08824 2.91898 2.08983 2.08066 2.69182 2.69035 2.64968 2.07295 2.65652 2.06104 2.67050 2.06497 2.66804 2.06577 2.00294 2.12315 2.15478 2.24596 2.02292 2.01428 2.16470 2.05805 2.06044 1.79596 1.93160 1.93623 2.02761 1.91171 1.86147 1.80796 1.96057 1.91312 1.96773 1.91704 1.89593 1.82237 1.96015 1.98481 1.89726 1.91831 1.87920 2.20186 2.22041 1.86088 2.17160 2.12584 1.98496 2.04598 2.14466 2.09254 2.10496 2.09378 2.08445 2.08570 2.08599 2.11149 2.07243 2.12522 2.08553 2.08959 2.11181 2.08178 2.07763 2.08441 2.12114 0.30145 2.47884 -1.74159 -2.76946 -0.59207 1.47068 3.12429 -0.00876 -0.08943 3.06071 0.02342 -3.07619 -3.11055 0.07303 3.13720 -0.00334 -0.01199 3.13065 0.00044 -3.14003 -3.14102 0.00169 -0.45788 -2.58641 1.58730 -2.57098 1.58366 -0.52581 1.60249 -0.52604 -2.63552 0.27634 -2.90600 2.31540 -0.86694 -1.83144 1.26941 0.45959 -1.59300 2.55054 2.58334 0.53076 -1.60889 -1.58284 2.64776 0.50812 2.85686 -0.29340 -1.33100 1.80193 0.72171 -2.42854 -3.13848 0.00194 0.00209 -3.14067 3.13770 -0.00657 -0.00281 3.13610 -0.00001 3.14132 -3.14044 0.00089 0.00146 -3.14150 -3.13741 0.00282 3.14136 -0.00138 0.00003 3.14048 3.14109 0.00065 0.00083 -3.13961 -0.00006 0.00005 -0.00003 -0.00003 -0.00004 0.00003 0.00000 -0.00003 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-0.00002 0.00030 -0.00008 0.00023 -0.00012 -0.00014 -0.00005 -0.00007 0.00001 0.00001 -0.00002 -0.00001 -0.00023 -0.00021 -0.00025 -0.00021 -0.00019 -0.00023 -0.00025 -0.00024 -0.00027 0.00022 -0.00008 0.00017 -0.00014 0.00024 -0.00007 0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00022 0.00019 0.00035 0.00033 0.00030 0.00028 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00011 -0.00002 -0.00002 -0.00012 0.00003 -0.00001 -0.00011 0.00011 0.00000 -0.00033 0.00020 0.00003 -0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00004 0.00000 -0.00002 -0.00002 -0.00005 0.00001 0.00004 0.00001 0.00007 0.00000 0.00004 -0.00023 0.00009 0.00003 0.00010 -0.00013 -0.00007 0.00004 0.00003 0.00000 -0.00009 -0.00008 -0.00010 0.00010 0.00015 -0.00013 -0.00001 0.00008 0.00005 0.00003 -0.00003 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0.00017 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00002 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00005 0.00000 0.00004 0.00001 0.00008 0.00001 0.00005 -0.00015 0.00006 0.00000 0.00011 -0.00011 -0.00005 0.00003 0.00002 -0.00007 -0.00010 -0.00007 -0.00002 0.00013 0.00012 -0.00012 -0.00001 0.00008 0.00004 0.00001 0.00000 -0.00005 -0.00009 0.00010 0.00005 -0.00004 0.00002 0.00006 0.00001 -0.00007 -0.00001 -0.00022 0.00020 -0.00003 0.00000 0.00003 -0.00005 0.00004 0.00001 -0.00001 -0.00006 0.00008 0.00009 0.00001 -0.00010 0.00006 0.00003 -0.00009 0.00006 0.00006 -0.00012 0.00005 -0.00007 -0.00003 0.00071 0.00059 0.00063 -0.00018 0.00028 -0.00086 -0.00040 -0.00023 0.00046 -0.00037 0.00032 0.00023 0.00023 0.00037 0.00037 -0.00007 -0.00009 -0.00001 -0.00002 -0.00035 -0.00031 -0.00036 -0.00016 -0.00012 -0.00017 -0.00041 -0.00038 -0.00042 -0.00288 -0.00354 -0.00306 -0.00372 -0.00280 -0.00347 0.00052 0.00053 0.00049 0.00044 0.00046 0.00042 0.00048 0.00049 0.00046 -0.00004 -0.00051 -0.00015 -0.00062 -0.00011 -0.00058 0.00002 0.00004 0.00002 0.00003 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00007 0.00000 -0.00005 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 0.00008 0.00006 0.00001 -0.00001 2.37543 2.38598 2.44419 2.44173 2.76259 2.62943 1.93088 2.63944 2.68087 1.93553 2.79320 2.96393 2.91588 2.10597 2.92883 2.08674 2.08827 2.91895 2.08985 2.08063 2.69180 2.69034 2.64967 2.07293 2.65647 2.06104 2.67054 2.06498 2.66811 2.06577 2.00299 2.12300 2.15484 2.24596 2.02303 2.01417 2.16465 2.05808 2.06046 1.79588 1.93150 1.93615 2.02759 1.91183 1.86160 1.80784 1.96056 1.91320 1.96777 1.91706 1.89593 1.82232 1.96006 1.98491 1.89732 1.91827 1.87923 2.20192 2.22042 1.86081 2.17159 2.12562 1.98516 2.04595 2.14466 2.09257 2.10491 2.09381 2.08446 2.08569 2.08593 2.11157 2.07252 2.12524 2.08543 2.08965 2.11184 2.08169 2.07770 2.08447 2.12102 0.30150 2.47877 -1.74162 -2.76875 -0.59148 1.47131 3.12411 -0.00847 -0.09029 3.06031 0.02319 -3.07573 -3.11092 0.07335 3.13742 -0.00312 -0.01162 3.13102 0.00037 -3.14012 -3.14103 0.00167 -0.45822 -2.58673 1.58694 -2.57114 1.58354 -0.52598 1.60208 -0.52642 -2.63594 0.27346 -2.90954 2.31234 -0.87066 -1.83424 1.26594 0.46010 -1.59247 2.55104 2.58378 0.53121 -1.60847 -1.58236 2.64826 0.50858 2.85681 -0.29391 -1.33115 1.80131 0.72160 -2.42912 -3.13846 0.00198 0.00211 -3.14063 3.13773 -0.00656 -0.00278 3.13611 -0.00004 3.14130 -3.14048 0.00086 0.00139 -3.14149 -3.13746 0.00284 3.14134 -0.00138 -0.00001 3.14045 3.14116 0.00071 0.00084 -3.13962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000018 0.009170 0.002208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.324950e-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 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 13 13 14 14 15 15 16 16 17 17 11 12 7 7 8 11 24 12 13 25 18 9 12 19 10 20 21 11 22 23 14 15 16 26 17 27 18 28 18 29 1.2571 1.2626 1.2934 1.2921 1.462 1.3914 1.0218 1.3968 1.4186 1.0242 1.4783 1.5684 1.543 1.1144 1.5499 1.1043 1.105 1.5447 1.1059 1.101 1.4245 1.4237 1.4022 1.097 1.4058 1.0907 1.4132 1.0927 1.4119 1.0932 -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 = -0.0001|-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 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 8 8 11 12 12 13 3 3 4 5 5 5 9 9 12 8 8 8 10 10 20 9 9 9 11 11 22 1 1 5 2 2 6 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 7 7 16 5 5 5 6 6 6 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 11 24 24 13 25 25 4 18 18 9 12 19 12 19 19 10 20 21 20 21 21 11 22 23 22 23 23 5 10 10 6 8 8 14 15 15 16 26 26 17 27 27 18 28 28 18 29 29 16 17 17 114.7598 121.6476 123.46 128.6841 115.9048 115.4098 124.0281 117.9176 118.0543 102.9007 110.6726 110.9377 116.1732 109.5326 106.6545 103.5887 112.3327 109.6137 112.7424 109.8386 108.6289 104.4141 112.3084 113.7211 108.7051 109.9111 107.6704 126.1574 127.2201 106.6204 124.4234 121.8018 113.7299 117.2263 122.8799 119.8938 120.6054 119.9645 119.4301 119.5018 119.5185 120.9796 118.7416 121.7663 119.4921 119.7248 120.9978 119.2774 119.0397 119.4279 121.5324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 24 24 24 8 8 24 24 13 13 25 25 12 12 25 25 3 3 4 4 5 5 5 12 12 12 19 19 19 5 5 9 9 19 19 8 8 8 20 20 20 21 21 21 9 9 22 22 23 23 6 6 15 15 6 6 14 14 13 13 26 26 13 13 27 27 14 14 28 28 15 15 29 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 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 12 19 9 12 19 1 10 1 10 2 8 2 8 14 15 14 15 16 17 16 17 10 20 21 10 20 21 10 20 21 2 6 2 6 2 6 11 22 23 11 22 23 11 22 23 1 5 1 5 1 5 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 7 17 7 17 7 16 7 17.2718 142.0271 -99.786 -158.6783 -33.923 84.264 179.0088 -0.5016 -5.1239 175.3657 1.342 -176.2528 -178.2211 4.1842 179.7481 -0.1916 -0.687 179.3732 0.0252 -179.9105 -179.9674 0.0969 -26.2344 -148.1905 90.9456 -147.3066 90.7373 -30.1266 91.816 -30.1401 -151.004 15.8331 -166.5014 132.6626 -49.6719 -104.9337 72.7318 26.3325 -91.272 146.1353 148.0145 30.4101 -92.1827 -90.6899 151.7057 29.1129 163.6858 -16.8105 -76.2608 103.2428 41.3511 -139.1452 -179.8218 0.1114 0.1199 -179.9469 179.7772 -0.3765 -0.161 179.6853 -0.0005 179.9843 -179.934 0.0507 0.0836 -179.9944 -179.7605 0.1615 179.9869 -0.0788 0.0018 179.9361 179.9711 0.037 0.0477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.1353999999999 AuxInfo=1/0/N:14,15,16,17,9,10,13,18,8,11,12,6,5,7,1,2,3,4/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:29O1O1O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s9;s1s5s10;s2s6s8;s6;s13;s13;s14;s15;s7s16s17;s8;s9;s9;s10;s10;s5;s6;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.503396 0.000000 11.760859 7.500429 0.000000 11.212472 6.844406 2.163148 0.000000 2.306632 2.748824 9.919357 9.512486 0.000000 5.756636 2.309497 6.326921 6.353212 3.755455 0.000000 10.895979 6.560668 1.221618 1.220438 9.101752 5.680537 0.000000 3.550042 2.430062 8.794220 8.639262 1.476720 2.481724 8.084594 0.000000 3.627202 3.517581 9.181986 9.218694 2.412859 3.073441 8.575853 1.554436 0.000000 2.459531 4.199002 10.477870 10.336984 2.382613 4.419338 9.796592 2.474320 1.535630 0.000000 1.207220 3.718518 10.779481 10.380530 1.414855 4.654346 9.973547 2.406168 2.447107 1.520141 0.000000 4.487352 1.209144 7.441585 7.136584 2.479504 1.418523 6.649518 1.544388 2.581109 3.599608 3.467309 0.000000 6.943622 2.913912 4.942557 4.944980 5.006870 1.424462 4.257346 3.854985 4.411251 5.705277 5.906783 2.532741 0.000000 8.129727 4.310935 4.119879 4.723200 6.177657 2.423181 3.758717 4.877661 5.202976 6.615417 7.030145 3.772009 1.416651 0.000000 7.185848 2.798337 4.724620 4.129104 5.390917 2.484506 3.762766 4.539413 5.262954 6.346417 6.300233 3.015611 1.408852 2.451944 0.000000 9.328866 5.272348 2.732447 3.574029 7.413068 3.701188 2.486068 6.182244 6.532775 7.899895 8.272453 4.950916 2.425329 1.388517 2.817012 0.000000 8.521703 4.131790 3.575241 2.740417 6.773659 3.741240 2.488755 5.920083 6.580876 7.677112 7.664010 4.403540 2.419590 2.813634 1.389841 2.445499 0.000000 9.500424 5.196465 2.306425 2.307830 7.666675 4.209448 1.471237 6.618924 7.124322 8.364071 8.547245 5.201334 2.786108 2.416635 2.419204 1.406544 1.406275 0.000000 4.262800 3.121891 8.947924 8.942294 2.120006 2.750685 8.316184 1.123323 2.221969 3.233471 3.174910 2.179726 4.114284 4.966443 4.942567 6.297893 6.279539 6.856344 0.000000 4.374138 4.392569 9.474319 9.735640 3.162819 3.499243 8.986024 2.199033 1.104417 2.189276 3.231125 3.318346 4.844060 5.398068 5.889436 6.767335 7.164801 7.540169 2.345728 0.000000 4.300624 3.493275 8.462192 8.540760 3.191371 2.769665 7.882846 2.218342 1.104898 2.183526 3.185821 2.596909 3.910180 4.618080 4.766133 5.880024 5.996880 6.469236 2.979994 1.771466 0.000000 2.842647 5.213480 11.356537 11.328813 3.092838 5.259925 10.733666 3.223113 2.208733 1.107222 2.165469 4.532585 6.597174 7.402731 7.342052 8.726144 8.675428 9.291909 3.709563 2.353510 2.953123 0.000000 2.796779 4.536774 10.534234 10.341631 3.186265 4.825591 9.843423 3.275168 2.209517 1.107079 2.163843 4.075071 5.964233 6.859871 6.506692 8.063219 7.766163 8.461939 4.172303 2.926963 2.345803 1.765142 0.000000 2.643292 2.521563 9.918483 9.325019 1.018954 4.036156 9.022974 2.162270 3.347264 3.331602 2.137175 2.661049 5.124893 6.396721 5.276560 7.539555 6.618848 7.632594 2.664851 4.118477 4.003509 4.060847 4.016749 0.000000 6.005966 3.199284 6.642322 6.967123 4.023926 1.024114 6.160819 2.578943 2.848118 4.346681 4.830668 2.108301 2.082794 2.533822 3.368392 3.918845 4.502129 4.715842 2.603145 2.953193 2.590395 5.025560 4.827392 4.490495 0.000000 8.239007 4.842216 4.776416 5.679874 6.282719 2.644743 4.628669 4.870545 5.007846 6.495776 7.079865 4.062873 2.185184 1.088399 3.441922 2.144270 3.902027 3.401731 4.820185 4.983952 4.466464 7.154775 6.799556 6.640339 2.308261 0.000000 6.490883 2.083925 5.693714 4.798238 4.822805 2.744802 4.644714 4.246323 5.113930 5.995188 5.725453 2.716239 2.182456 3.449923 1.098259 3.915270 2.157641 3.415437 4.772720 5.885968 4.731654 7.037519 6.147498 4.563636 3.751800 4.355329 0.000000 10.264682 6.321171 2.418632 3.901391 8.339697 4.587994 2.690616 7.041801 7.284085 8.694955 9.174601 5.911545 3.428548 2.166372 3.913812 1.097019 3.433290 2.168123 7.080077 7.396905 6.611155 9.457209 8.854714 8.521627 4.624040 2.485752 5.012057 0.000000 8.935379 4.578651 3.907943 2.431708 7.313048 4.644771 2.696808 6.630316 7.359614 8.333374 8.184983 5.086845 3.421334 3.911053 2.165750 3.434460 1.097606 2.169261 7.050518 8.031568 6.793771 9.373397 8.370658 7.037794 5.483873 4.999411 2.494894 4.329345 0.000000 1.5837838 0.1406666 0.1333585 -14.07776 -14.03052 -10.04371 -10.01018 -9.99424 -9.98295 -9.97145 -9.94575 -9.94508 -9.94170 -9.94105 -9.93201 -9.92656 -1.17288 -1.02599 -1.00211 -0.98396 -0.90207 -0.87302 -0.82541 -0.75477 -0.73840 -0.72106 -0.69831 -0.65227 -0.60764 -0.59150 -0.56733 -0.55097 -0.54758 -0.52843 -0.50357 -0.49893 -0.48838 -0.46334 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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 N 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 H 1S|2S|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 1.13243 0.85926 0.97282 0.82548 1.07743 1.10742 1.23251 0.28370 0.29234 0.40713 1.13243 0.85924 0.97218 0.83672 1.32059 1.08129 1.01696 0.42367 0.18677 0.36374 1.13259 0.85894 0.98127 0.90599 1.20709 1.09582 1.04858 0.33530 0.27081 0.35595 1.13259 0.85894 0.98181 0.90588 1.33903 0.96107 1.05086 0.41139 0.18897 0.35599 1.15924 0.83110 0.83116 0.71312 1.01340 1.01481 1.06330 0.22932 0.22948 0.28552 1.15915 0.83110 0.82100 0.76738 0.96489 0.98518 1.16330 0.12293 0.17505 0.48445 1.15949 0.83052 0.90080 0.55721 1.03148 0.97009 0.98525 0.18550 0.05142 0.29358 1.17433 0.81406 0.72591 0.62861 0.82752 0.85587 0.91938 0.04239 0.09188 0.15029 1.17425 0.81426 0.72396 0.62718 0.89645 0.91396 0.86456 0.15247 0.18517 0.10744 1.17421 0.81425 0.72659 0.63420 0.88707 0.88930 0.92165 0.13292 0.14316 0.19122 1.17456 0.81412 0.79687 0.22622 0.81755 0.85583 0.81928 0.09784 0.12400 0.13240 1.17452 0.81398 0.79253 0.25621 0.90054 0.86277 0.73363 0.06118 0.06456 0.15177 1.17441 0.81404 0.77089 0.30369 0.81883 0.95888 0.79054 -0.09814 -0.23658 0.18978 1.17430 0.81409 0.74674 0.55313 0.92095 0.92705 0.79897 0.10808 0.13576 0.25583 1.17431 0.81406 0.75021 0.55930 0.94494 0.92823 0.77059 0.03921 0.09154 0.22862 1.17437 0.81404 0.75542 0.54839 0.94379 0.93537 0.74437 0.11269 0.11075 0.20908 1.17437 0.81399 0.75448 0.57649 0.92822 0.95687 0.73528 0.09092 0.13775 0.21156 1.17434 0.81399 0.76639 0.35425 0.79012 0.94871 0.85758 -0.03986 -0.24842 0.22589 0.50804 0.23006 0.51498 0.24508 0.51349 0.24375 0.50710 0.23287 0.50668 0.23985 0.48643 0.17396 0.49530 0.18684 0.51728 0.24415 0.50018 0.18362 0.50576 0.20940 0.50512 0.20852 -2.5571 -6.2950 0.3993 6.8062 -165.8651 -99.3064 -101.0870 14.5674 0.6285 1.7136 -43.7790 22.7798 20.9992 14.5674 0.6285 1.7136 -37.4092 -13.2930 -9.6388 9.1821 -112.4303 13.5869 -5.6856 6.7541 2.7139 -12.0640 -11550.1259 -689.9334 -268.0055 437.2746 -71.1929 -1.8381 -33.8583 -85.6451 -34.1242 -1667.7071 -1400.2222 -173.3788 60.4640 -45.5950 -1.6964 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 0 238.1353999999999 AuxInfo=1/0/N:14,15,16,17,9,10,13,18,8,11,12,6,5,7,1,2,3,4/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:29O1O1O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s9;s1s5s10;s2s6s8;s6;s13;s13;s14;s15;s7s16s17;s8;s9;s9;s10;s10;s5;s6;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.920868 0.000000 12.154156 7.697024 0.000000 11.781508 7.018064 2.283199 0.000000 2.362235 2.760625 10.002399 9.636111 0.000000 5.892314 2.353481 6.397141 6.425359 3.711881 0.000000 11.320517 6.700041 1.293422 1.292124 9.156259 5.702233 0.000000 3.608875 2.455257 8.855045 8.729245 1.461954 2.463020 8.112315 0.000000 3.657865 3.686530 9.190496 9.347927 2.370839 3.018154 8.597084 1.568358 0.000000 2.512999 4.609494 10.719896 10.788447 2.356164 4.482323 10.091103 2.450306 1.549857 0.000000 1.257053 4.042402 11.038765 10.788371 1.391414 4.714335 10.254031 2.403589 2.445383 1.544659 0.000000 4.737870 1.262573 7.538968 7.241854 2.472030 1.396760 6.702232 1.543015 2.641117 3.811396 3.641645 0.000000 7.184955 2.997993 5.022893 5.023656 4.992525 1.418604 4.285194 3.844310 4.381945 5.861164 6.050335 2.537773 0.000000 8.260393 4.398664 4.172815 4.799233 6.135561 2.427034 3.771928 4.846828 5.076447 6.621582 7.072050 3.770710 1.424451 0.000000 7.641916 2.914546 4.812860 4.186510 5.453211 2.496417 3.785502 4.581453 5.365547 6.727727 6.628442 3.066308 1.423669 2.465224 0.000000 9.554733 5.395999 2.771358 3.650760 7.411751 3.723107 2.492061 6.179586 6.453970 7.994435 8.393303 4.981305 2.455367 1.402152 2.848000 0.000000 9.025337 4.269130 3.652923 2.781080 6.856281 3.763101 2.495897 5.971616 6.682245 8.082025 8.022560 4.467873 2.444209 2.825905 1.405770 2.465220 0.000000 9.879561 5.325249 2.376676 2.377285 7.704975 4.224149 1.478255 6.637530 7.133497 8.625702 8.795060 5.243791 2.806939 2.422540 2.436755 1.413168 1.411865 0.000000 4.168323 3.044907 9.019440 8.987366 2.131606 2.800478 8.329594 1.114444 2.206920 2.964186 3.015773 2.146755 4.129024 5.009946 4.936155 6.341655 6.281465 6.868772 0.000000 4.577548 4.375690 9.010371 9.419729 3.302165 3.141473 8.551472 2.235017 1.104259 2.223668 3.381621 3.180978 4.438176 4.853872 5.619658 6.245926 6.856396 7.109473 2.421403 0.000000 4.044402 3.655991 8.758598 8.900066 2.880390 2.931088 8.164610 2.201002 1.105048 2.187612 2.947768 2.715061 4.122496 4.789969 5.051548 6.097405 6.303174 6.736248 3.073126 1.794468 0.000000 2.945348 5.340385 11.318623 11.489109 2.965182 5.079727 10.742734 2.984431 2.219520 1.105890 2.169011 4.479139 6.487251 7.159468 7.434224 8.557396 8.788265 9.271577 3.107798 2.455629 3.081816 0.000000 2.774938 5.328892 11.173958 11.288442 3.210702 5.155907 10.580105 3.386391 2.233226 1.101037 2.180977 4.576496 6.462603 7.149852 7.328447 8.489100 8.639785 9.142220 4.016065 2.826005 2.423275 1.781705 0.000000 2.702619 2.498000 10.107697 9.515651 1.021784 4.063753 9.165077 2.179204 3.329485 3.343099 2.132563 2.687493 5.187624 6.458106 5.387931 7.642791 6.761291 7.756208 2.720553 4.250401 3.713408 3.923237 4.127511 0.000000 5.952158 3.224103 6.697574 7.038973 3.922358 1.024239 6.176062 2.515023 2.624733 4.160391 4.714920 2.061556 2.075676 2.532946 3.379284 3.932472 4.519815 4.724528 2.705966 2.419004 2.643369 4.636933 4.804642 4.486253 0.000000 8.207056 4.905306 4.828770 5.769700 6.186760 2.639757 4.653027 4.800185 4.766163 6.306870 6.978959 4.033455 2.189351 1.096956 3.459036 2.163531 3.922858 3.418139 4.878450 4.328553 4.550505 6.740849 6.801117 6.664451 2.294635 0.000000 7.061945 2.196789 5.785667 4.853500 4.921652 2.741904 4.671436 4.306899 5.288339 6.494808 6.153927 2.774590 2.178632 3.450217 1.090655 3.938545 2.178095 3.432876 4.736957 5.729642 5.016828 7.240632 7.121441 4.683774 3.748263 4.355812 0.000000 10.421733 6.438606 2.426341 3.973455 8.318590 4.610347 2.690425 7.026250 7.157663 8.705253 9.235339 5.933849 3.456678 2.184802 3.940384 1.092737 3.446080 2.170614 7.134621 6.821376 6.801260 9.213724 9.156863 8.616227 4.640701 2.516569 5.031005 0.000000 9.559449 4.726928 3.977064 2.437148 7.437417 4.669203 2.693557 6.705511 7.519153 8.848816 8.639768 5.168428 3.444345 3.918702 2.180371 3.445153 1.093156 2.167465 7.043178 7.785960 7.125441 9.590635 9.403692 7.209073 5.502827 5.015644 2.530147 4.331356 0.000000 1.6758222 0.1347752 0.1266956 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= 190 190 191 191 191 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7104 LenP2D= 23407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.73D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -889.291462060095 -889.308692452278 -0.017230392183 -886.712271802300 2.596420649978 -889.455569056675 -2.743297254375 -889.672818020222 -0.217248963547 -889.414559440080 0.258258580142 -889.701242922047 -0.286683481967 -889.748250987894 -0.047008065847 -889.755404303193 -0.007153315299 -889.759129176123 -0.003724872930 -889.759186543185 -0.000057367062 -889.759194163730 -0.000007620545 -889.759257692102 -0.000063528372 -889.759239503646 0.000018188456 -889.759260895859 -0.000021392212 -889.759261715934 -0.000000820075 -889.759261709198 0.000000006735 -889.759261813459 -0.000000104261 -889.759261819756 -0.000000006297 -889.759261819974 -0.000000000218 -889.759261820045 -0.000000000071 -889.759261820042 0.000000000003 -889.759261820 22 8.867211631140e+02 -4.525675621823e+03 1.526014847510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00602924e+00 -2.47663768e+00 1.57106236e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.055262711 0.049324996 -0.013577069 0.003937521 0.074270228 0.004319207 0.058106735 -0.077204341 -0.008816384 0.026414106 0.093605174 0.001837268 0.011761100 -0.017802851 -0.017708922 -0.001045045 0.005977719 -0.000143753 -0.067665078 -0.013785184 0.005549082 -0.004225930 0.004387118 0.017716501 0.001375180 -0.012931946 -0.005830207 -0.003641782 -0.006822264 -0.010206947 0.044753968 -0.032137232 0.025025866 0.000686866 -0.075888120 -0.000645296 -0.015693444 -0.010089410 0.000908377 -0.003876744 0.001690412 0.000516286 -0.009976172 0.014268021 0.001509552 0.014663021 -0.007501251 -0.001643616 0.013341728 0.007859375 -0.000858273 -0.012102754 -0.000805576 0.001105283 0.003809821 0.002788073 -0.007584970 0.000520906 0.000675176 0.000171392 0.000925017 0.001254692 0.002102734 0.000294668 0.002749256 0.001668603 -0.000790263 0.002040875 0.003126205 -0.003682817 0.003594247 0.001757852 -0.002178550 0.001518979 0.000270421 -0.002843271 -0.004605763 0.000002936 0.003427288 -0.005981958 -0.000629406 -0.000781848 0.002467942 0.000165998 -0.000251516 -0.002916385 -0.000108721 0.093605174 0.023346747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -889.784499584057 -889.784796566830 -0.000296982772 -889.784795930260 0.000000636570 -889.784797668642 -0.000001738383 -889.784993272694 -0.000195604051 -889.784984521001 0.000008751692 -889.784993366157 -0.000008845155 -889.784993693678 -0.000000327521 -889.784993810242 -0.000000116564 -889.784993822589 -0.000000012347 -889.784993822789 -0.000000000199 -889.784993822821 -0.000000000033 -889.784993822846 -0.000000000025 -889.784993823 13 8.857874165677e+02 -4.490613940848e+03 1.508981526539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803427 -18.803192 -18.785431 -18.743890 -14.214802 -14.090032 -14.039884 -10.049921 -10.013505 -10.003393 -9.990870 -9.984042 -9.954668 -9.954059 -9.950273 -9.948602 -9.942320 -9.930669 -1.112267 -1.000316 -0.957651 -0.956901 -0.911691 -0.880464 -0.827349 -0.758970 -0.738814 -0.723985 -0.704098 -0.659592 -0.615059 -0.596048 -0.577634 -0.556494 -0.553558 -0.534221 -0.499204 -0.493979 -0.476935 -0.472471 -0.459178 -0.436536 -0.431031 -0.429756 -0.424540 -0.415164 -0.405302 -0.402768 -0.395227 -0.386255 -0.373894 -0.370923 -0.353992 -0.351365 -0.347726 -0.318554 -0.312798 -0.275326 -0.267260 -0.261121 -0.251835 -0.244180 -0.241907 -0.230954 -0.211932 -0.143397 -0.083694 -0.079237 -0.037375 -0.031363 0.003662 0.042023 0.050941 0.064399 0.068828 0.073466 0.083571 0.090929 0.096534 0.108300 0.124209 0.128812 0.130149 0.142394 0.147655 0.151446 0.159369 0.164129 0.170636 0.181579 0.191416 0.204626 0.212566 0.226399 0.229207 0.233024 0.251232 0.256822 0.259877 0.265619 0.275999 0.287985 0.295867 0.297234 0.302388 0.306517 0.317030 0.322572 0.326213 0.330887 0.338891 0.340882 0.355336 0.360028 0.367110 0.369789 0.378949 0.385670 0.396158 0.400095 0.410833 0.415144 0.431661 0.450240 0.454513 0.456633 0.473771 0.481742 0.496551 0.514808 0.521571 0.530573 0.564680 0.574624 0.581238 0.592640 0.597612 0.617055 0.623640 0.661274 0.667758 0.673070 0.684384 0.705487 0.730714 0.737687 0.757916 0.778857 0.789415 0.797914 0.815189 0.830075 0.830814 0.839682 0.859160 0.880340 0.885976 0.897667 0.913330 0.926178 0.939161 0.955400 0.960119 1.003875 1.029342 1.046545 1.073069 1.088154 1.116031 1.149901 1.156611 1.177511 1.217605 1.267508 1.314156 1.325147 1.342226 1.419733 1.443719 1.495745 1.537698 1.653947 1.674215 1.743456 22.239478 22.374779 22.426761 22.510725 22.531525 22.533416 22.582238 22.591046 22.619268 22.674869 22.732069 31.338499 31.457812 31.472829 41.444822 41.508151 41.545816 41.552748 29.116812 29.116927 29.117096 29.117568 22.046844 22.044276 22.045102 15.956824 15.958415 15.956911 15.957831 15.954513 15.954361 15.954482 15.954138 15.957692 15.954154 15.956063 2.493524 2.445091 2.459654 2.816624 2.103261 2.027426 1.623510 1.810801 1.599421 1.630348 1.723714 1.949230 1.582142 1.588161 1.780423 1.446998 1.640610 1.334245 2.187479 1.159606 1.894280 1.696039 1.934918 1.415202 1.348025 1.831921 1.670437 1.370909 1.732948 1.283529 1.535544 1.736192 1.327658 1.385820 1.512227 2.143861 1.422695 1.478071 1.642012 1.766990 1.851756 2.382455 2.327739 1.730758 2.585545 2.009589 2.354314 2.431805 2.120911 1.414741 2.006527 2.125065 1.356336 1.970714 1.613903 1.701190 1.579496 1.899981 1.635392 1.446274 1.563818 1.932170 1.523591 1.372088 1.562635 1.871674 1.739339 2.029191 1.422342 1.637576 1.723343 1.849663 1.650200 1.948149 1.498467 1.573164 1.798426 1.682110 1.560909 1.554719 1.452911 1.393880 2.131468 1.648042 1.734328 1.427594 1.678608 2.010501 1.411871 1.746486 1.972861 1.596332 1.628606 2.138304 2.018680 2.032523 1.960207 2.044962 1.865646 2.179984 2.422177 2.180936 2.140866 2.091579 1.661390 1.891050 1.880564 1.932496 2.745172 2.289220 2.393350 3.111701 2.071324 2.660196 2.357899 2.663053 2.923263 2.343663 2.491876 2.175593 2.120954 2.552173 2.473289 2.459382 2.381093 2.376429 2.320015 2.490741 2.580280 2.608680 2.476157 2.675973 2.618897 2.458708 2.779128 2.589879 2.666760 2.768649 2.817243 2.838962 2.962035 2.747609 2.875206 2.833315 2.904119 3.028033 2.955685 2.695966 2.750653 2.894612 2.717113 2.729538 2.776728 2.614608 2.980988 2.722000 3.107003 3.237745 3.368355 3.114281 3.953864 3.436114 4.855667 5.039901 5.111430 5.360016 57.409979 57.410284 57.405149 57.411688 57.407384 57.406713 57.392674 57.392772 57.373273 57.398548 57.383280 80.066994 80.073701 80.072929 105.851930 105.845320 105.844872 105.838472 8.857874165677D+02 PT3320.100S 2017-10-19T18:54:00.000+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 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.190528 -0.193589 -0.192342 -0.186524 -0.370466 -0.474412 0.034650 -0.230243 -0.459700 -0.514579 0.141334 0.188309 0.513660 -0.434901 -0.301011 -0.348287 -0.379929 0.357021 0.261898 0.239940 0.242752 0.260030 0.253471 0.339612 0.317858 0.238566 0.316204 0.284844 0.286360 0.00000 -14.09003 -14.03988 -10.04992 -10.01350 -10.00339 -9.99087 -9.98404 -9.95467 -9.95406 -9.95027 -9.94860 -9.94232 -9.93067 -1.11227 -1.00032 -0.95765 -0.95690 -0.91169 -0.88046 -0.82735 -0.75897 -0.73881 -0.72398 -0.70410 -0.65959 -0.61506 -0.59605 -0.57763 -0.55649 -0.55356 -0.53422 -0.49920 -0.49398 -0.47693 -0.47247 -0.45918 -0.43654 -0.43103 -0.42976 -0.42454 -0.41516 -0.40530 -0.40277 -0.39523 -0.38625 -0.37389 -0.37092 -0.35399 -0.35137 -0.34773 -0.31855 -0.31280 -0.27533 -0.26726 -0.26112 -0.25184 -0.24418 -0.24191 -0.23095 -0.21193 -0.14340 -0.08369 -0.07924 -0.03737 -0.03136 0.00366 0.04202 0.05094 0.06440 0.06883 0.07347 0.08357 0.09093 0.09653 0.10830 0.12421 0.12881 0.13015 0.14239 0.14766 0.15145 0.15937 0.16413 0.17064 0.18158 0.19142 0.20463 0.21257 0.22640 0.22921 0.23302 0.25123 0.25682 0.25988 0.26562 0.27600 0.28798 0.29587 0.29723 0.30239 0.30652 0.31703 0.32257 0.32621 0.33089 0.33889 0.34088 0.35534 0.36003 0.36711 0.36979 0.37895 0.38567 0.39616 0.40010 0.41083 0.41514 0.43166 0.45024 0.45451 0.45663 0.47377 0.48174 0.49655 0.51481 0.52157 0.53057 0.56468 0.57462 0.58124 0.59264 0.59761 0.61706 0.62364 0.66127 0.66776 0.67307 0.68438 0.70549 0.73071 0.73769 0.75792 0.77886 0.78941 0.79791 0.81519 0.83008 0.83081 0.83968 0.85916 0.88034 0.88598 0.89767 0.91333 0.92618 0.93916 0.95540 0.96012 1.00387 1.02934 1.04654 1.07307 1.08815 1.11603 1.14990 1.15661 1.17751 1.21760 1.26751 1.31416 1.32515 1.34223 1.41973 1.44372 1.49575 1.53770 1.65395 1.67421 1.74346 22.23948 22.37478 22.42676 22.51072 22.53153 22.53342 22.58224 22.59105 22.61927 22.67487 22.73207 31.33850 31.45781 31.47283 41.44482 41.50815 41.54582 41.55275 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80343 -18.80319 -18.78543 -18.74389 -14.21480 -14.09003 -14.03988 -10.04992 -10.01350 -10.00339 -9.99087 -9.98404 -9.95467 -9.95406 -9.95027 -9.94860 -9.94232 -9.93067 -1.11227 -1.00032 -0.95765 -0.95690 -0.91169 -0.88046 -0.82735 -0.75897 -0.73881 -0.72398 -0.70410 -0.65959 -0.61506 -0.59605 -0.57763 -0.55649 -0.55356 -0.53422 -0.49920 -0.49398 -0.47693 -0.47247 -0.45918 -0.43654 -0.43103 -0.42976 -0.42454 -0.41516 -0.40530 -0.40277 -0.39523 -0.38625 -0.37389 -0.37092 -0.35399 -0.35137 -0.34773 -0.31855 -0.31280 -0.27533 -0.26726 -0.26112 -0.25184 -0.24418 -0.24191 -0.23095 -0.21193 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0.11528 0.12728 0.25055 1.17434 0.81407 0.75166 0.56653 0.93376 0.92182 0.77193 0.04124 0.11022 0.22636 1.17439 0.81405 0.75649 0.55496 0.93590 0.92821 0.74965 0.10792 0.11685 0.20503 1.17439 0.81401 0.75571 0.57953 0.92649 0.94298 0.74132 0.09053 0.12956 0.20756 1.17437 0.81402 0.76708 0.36112 0.77589 0.94692 0.85723 -0.07102 -0.22291 0.20345 0.51074 0.22647 0.51435 0.27063 0.51178 0.24261 0.50802 0.24342 0.50895 0.23164 0.48090 0.16338 0.49518 0.17912 0.51375 0.25319 0.50357 0.17837 0.50601 0.20393 0.50562 0.20436 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 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.232292 -0.236196 -0.212975 -0.207376 -0.378180 -0.444656 0.022089 -0.191614 -0.450463 -0.513494 0.156198 0.175296 0.520846 -0.427584 -0.311943 -0.343449 -0.362072 0.393842 0.262786 0.215018 0.245613 0.248563 0.259402 0.355719 0.325702 0.233068 0.318065 0.290062 0.290026 0.00000 -9.15478173e-01 -2.34560330e+00 7.11919584e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3269 -5.9619 0.1810 6.4025 -175.4824 -99.2010 -102.7249 15.4967 -3.6126 2.2922 -49.6796 26.6018 23.0778 15.4967 -3.6126 2.2922 -11.1057 -3.3500 -11.1869 2.2996 -98.5325 23.1008 -3.5316 4.6948 -2.4105 -11.9432 -12763.3998 -687.4532 -246.1062 491.1316 -351.0075 4.4768 -72.8060 -160.9972 -85.0543 -1686.9646 -1486.2420 -168.1912 23.5855 -76.0130 10.4264 0 -889.7849938 5.251E-9 4.169E-5 -36.9355759,19.7777707,17.1578052,11.5214518,-2.6858558,1.7041774 C01 [X(C11H11N3O4)] -0.9154782 -2.3456033 0.071192 @ 0.000032603 -0.000050151 0.000034537 0.000002728 0.000041554 0.000047199 -0.000012065 0.000019676 0.000010557 -0.000004076 -0.000033317 -0.000004060 0.000018447 -0.000048673 0.000045515 -0.000065604 0.000016719 0.000041502 -0.000076664 -0.000015406 0.000000154 0.000001437 0.000033527 0.000115960 -0.000001179 -0.000023320 -0.000036369 -0.000013876 0.000015060 0.000015218 -0.000045230 0.000090589 -0.000112871 0.000018919 -0.000051655 -0.000155864 0.000049364 0.000005813 0.000003958 -0.000012533 -0.000023111 -0.000004957 0.000022600 0.000013768 0.000009961 -0.000062787 -0.000000240 0.000005319 -0.000082916 0.000002279 0.000001276 0.000195764 0.000000510 -0.000006981 -0.000018881 0.000004676 -0.000010463 0.000001105 0.000005775 0.000000754 0.000000780 0.000004660 -0.000011540 0.000003142 -0.000009878 0.000004071 -0.000007099 0.000012810 0.000012356 0.000022034 0.000006190 -0.000016051 0.000019969 -0.000005121 0.000010615 0.000002748 0.000000902 0.000001292 -0.000009004 -0.000005402 -0.000002232 0.000008485 -0.000002274 0.000002413 0.000011787 -0.000005959 -0.000001270 238.1353999999999 AuxInfo=1/0/N:14,15,16,17,9,10,13,18,8,11,12,6,5,7,1,2,3,4/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:29O1O1O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s9;s1s5s10;s2s6s8;s6;s13;s13;s14;s15;s7s16s17;s8;s9;s9;s10;s10;s5;s6;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000191812 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1353999999999 0 1 AuxInfo=1/0/N:14,15,16,17,9,10,13,18,8,11,12,6,5,7,1,2,3,4/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:29O1O1O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s9;s1s5s10;s2s6s8;s6;s13;s13;s14;s15;s7s16s17;s8;s9;s9;s10;s10;s5;s6;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29396.inp" -scrdir="/scratch/" chk=000191812-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 000191812 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000199 0.000058 0.059755 0.020848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.042668e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.0600143377 202 476 202 65 65 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 29 29 29 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 0 238.1353999999999 AuxInfo=1/0/N:14,15,16,17,9,10,13,18,8,11,12,6,5,7,1,2,3,4/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:29O1O1O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s9;s1s5s10;s2s6s8;s6;s13;s13;s14;s15;s7s16s17;s8;s9;s9;s10;s10;s5;s6;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.920867 0.000000 12.154156 7.697025 0.000000 11.781507 7.018065 2.283199 0.000000 2.362235 2.760625 10.002399 9.636111 0.000000 5.892313 2.353481 6.397141 6.425359 3.711881 0.000000 11.320517 6.700042 1.293422 1.292124 9.156259 5.702233 0.000000 3.608874 2.455257 8.855045 8.729245 1.461954 2.463020 8.112315 0.000000 3.657865 3.686529 9.190495 9.347926 2.370839 3.018154 8.597084 1.568357 0.000000 2.512998 4.609493 10.719896 10.788447 2.356165 4.482323 10.091104 2.450306 1.549857 0.000000 1.257053 4.042402 11.038765 10.788370 1.391415 4.714335 10.254031 2.403588 2.445383 1.544658 0.000000 4.737870 1.262573 7.538967 7.241853 2.472030 1.396760 6.702232 1.543016 2.641117 3.811397 3.641646 0.000000 7.184954 2.997993 5.022893 5.023657 4.992525 1.418604 4.285195 3.844310 4.381944 5.861164 6.050334 2.537773 0.000000 8.260392 4.398664 4.172815 4.799233 6.135560 2.427034 3.771929 4.846828 5.076446 6.621582 7.072050 3.770710 1.424451 0.000000 7.641917 2.914546 4.812859 4.186509 5.453211 2.496418 3.785502 4.581454 5.365547 6.727727 6.628443 3.066308 1.423670 2.465225 0.000000 9.554732 5.395999 2.771358 3.650760 7.411750 3.723107 2.492061 6.179586 6.453969 7.994435 8.393302 4.981304 2.455367 1.402152 2.847999 0.000000 9.025337 4.269131 3.652923 2.781079 6.856281 3.763101 2.495897 5.971616 6.682244 8.082025 8.022560 4.467872 2.444209 2.825905 1.405769 2.465219 0.000000 9.879561 5.325250 2.376675 2.377285 7.704975 4.224149 1.478255 6.637530 7.133498 8.625702 8.795060 5.243790 2.806940 2.422541 2.436755 1.413168 1.411865 0.000000 4.168322 3.044907 9.019440 8.987366 2.131605 2.800478 8.329594 1.114444 2.206919 2.964185 3.015772 2.146755 4.129023 5.009946 4.936156 6.341654 6.281465 6.868773 0.000000 4.577547 4.375690 9.010371 9.419729 3.302165 3.141472 8.551472 2.235017 1.104260 2.223668 3.381621 3.180979 4.438176 4.853871 5.619659 6.245926 6.856396 7.109473 2.421403 0.000000 4.044402 3.655991 8.758598 8.900066 2.880390 2.931088 8.164610 2.201001 1.105049 2.187612 2.947768 2.715062 4.122496 4.789969 5.051549 6.097405 6.303174 6.736248 3.073125 1.794468 0.000000 2.945348 5.340385 11.318623 11.489110 2.965182 5.079727 10.742735 2.984431 2.219520 1.105890 2.169011 4.479140 6.487251 7.159468 7.434225 8.557396 8.788265 9.271578 3.107798 2.455630 3.081816 0.000000 2.774938 5.328892 11.173958 11.288442 3.210703 5.155907 10.580105 3.386390 2.233226 1.101037 2.180977 4.576497 6.462602 7.149852 7.328448 8.489099 8.639785 9.142221 4.016064 2.826004 2.423274 1.781704 0.000000 2.702619 2.498000 10.107697 9.515651 1.021784 4.063753 9.165077 2.179204 3.329485 3.343099 2.132563 2.687493 5.187624 6.458106 5.387932 7.642791 6.761291 7.756208 2.720552 4.250401 3.713407 3.923236 4.127511 0.000000 5.952157 3.224103 6.697574 7.038972 3.922358 1.024239 6.176062 2.515023 2.624733 4.160391 4.714921 2.061556 2.075675 2.532946 3.379284 3.932471 4.519815 4.724528 2.705966 2.419005 2.643370 4.636934 4.804643 4.486252 0.000000 8.207056 4.905307 4.828770 5.769701 6.186759 2.639757 4.653027 4.800185 4.766162 6.306869 6.978958 4.033454 2.189351 1.096956 3.459036 2.163531 3.922858 3.418140 4.878450 4.328552 4.550506 6.740849 6.801116 6.664450 2.294634 0.000000 7.061945 2.196789 5.785667 4.853500 4.921651 2.741905 4.671437 4.306899 5.288339 6.494808 6.153926 2.774589 2.178632 3.450218 1.090655 3.938545 2.178096 3.432877 4.736958 5.729642 5.016828 7.240632 7.121441 4.683773 3.748263 4.355813 0.000000 10.421733 6.438606 2.426340 3.973455 8.318590 4.610347 2.690425 7.026251 7.157663 8.705254 9.235339 5.933849 3.456678 2.184802 3.940384 1.092737 3.446080 2.170614 7.134621 6.821377 6.801261 9.213724 9.156863 8.616227 4.640701 2.516570 5.031005 0.000000 9.559448 4.726928 3.977064 2.437148 7.437417 4.669203 2.693557 6.705512 7.519152 8.848817 8.639768 5.168428 3.444345 3.918702 2.180371 3.445152 1.093156 2.167465 7.043179 7.785961 7.125441 9.590635 9.403692 7.209073 5.502827 5.015645 2.530148 4.331356 0.000000 C11H11N3O4 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 0 238.1353999999999 AuxInfo=1/0/N:14,15,16,17,9,10,13,18,8,11,12,6,5,7,1,2,3,4/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:29O1O1O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s9;s1s5s10;s2s6s8;s6;s13;s13;s14;s15;s7s16s17;s8;s9;s9;s10;s10;s5;s6;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6758221 0.1347752 0.1266956 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= 8515 NPrTT= 44367 LenC2= 7104 LenP2D= 23407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.73D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -889.290263084522 -889.312437572472 -0.022174487950 -886.759591315549 2.552846256923 -889.432636140604 -2.673044825055 -889.672401376806 -0.239765236202 -889.459062573310 0.213338803496 -889.670894534108 -0.211831960798 -889.693297845394 -0.022403311285 -889.756963946409 -0.063666101015 -889.783589439543 -0.026625493133 -889.784874677219 -0.001285237676 -889.784985151055 -0.000110473836 -889.784998886651 -0.000013735596 -889.784981401821 0.000017484830 -889.784972648941 0.000008752880 -889.784982471438 -0.000009822496 -889.784982707719 -0.000000236281 -889.784982993400 -0.000000285681 -889.784983020345 -0.000000026945 -889.784983030118 -0.000000009773 -889.784983030493 -0.000000000375 -889.784983030510 -0.000000000016 -889.784983030530 -0.000000000021 -889.784983031 23 8.857874894815e+02 -4.490613980084e+03 1.508981493234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388150. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.89D-15 1.11D-09 XBig12= 7.70D+02 2.06D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 6.22D+02 6.09D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 9.40D-01 1.26D-01. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 1.06D-03 4.05D-03. 72 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 1.90D-07 4.74D-05. 15 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 2.17D-11 4.73D-07. 2 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 7.19D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.743 -3.922 150.488 1.912 3.941 76.214 491.146 -25.066 380.761 5.686 19.839 124.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1633.800S 2017-10-19T19:00:57.000+02:00 -18.80343 -18.80319 -18.78544 -18.74389 -14.21480 -14.09003 -14.03987 -10.04992 -10.01350 -10.00340 -9.99087 -9.98405 -9.95467 -9.95406 -9.95028 -9.94860 -9.94233 -9.93067 -1.11227 -1.00032 -0.95765 -0.95690 -0.91169 -0.88046 -0.82735 -0.75897 -0.73881 -0.72399 -0.70410 -0.65959 -0.61506 -0.59605 -0.57763 -0.55649 -0.55356 -0.53422 -0.49920 -0.49398 -0.47693 -0.47247 -0.45918 -0.43654 -0.43103 -0.42976 -0.42454 -0.41517 -0.40530 -0.40277 -0.39523 -0.38626 -0.37389 -0.37092 -0.35399 -0.35136 -0.34773 -0.31856 -0.31280 -0.27533 -0.26726 -0.26112 -0.25184 -0.24418 -0.24191 -0.23095 -0.21193 -0.14340 -0.08369 -0.07924 -0.03737 -0.03136 0.00366 0.04203 0.05095 0.06440 0.06883 0.07347 0.08356 0.09093 0.09654 0.10830 0.12421 0.12880 0.13013 0.14236 0.14766 0.15144 0.15938 0.16414 0.17063 0.18157 0.19142 0.20462 0.21255 0.22637 0.22917 0.23301 0.25122 0.25684 0.25988 0.26557 0.27599 0.28800 0.29586 0.29722 0.30237 0.30650 0.31700 0.32255 0.32620 0.33087 0.33889 0.34087 0.35533 0.36002 0.36708 0.36975 0.37894 0.38567 0.39617 0.40011 0.41084 0.41516 0.43168 0.45021 0.45449 0.45664 0.47378 0.48177 0.49658 0.51481 0.52158 0.53058 0.56468 0.57466 0.58123 0.59265 0.59762 0.61708 0.62362 0.66127 0.66775 0.67307 0.68437 0.70549 0.73071 0.73766 0.75792 0.77887 0.78944 0.79792 0.81520 0.83007 0.83083 0.83970 0.85916 0.88035 0.88599 0.89767 0.91333 0.92616 0.93917 0.95541 0.96011 1.00389 1.02931 1.04656 1.07305 1.08805 1.11603 1.14991 1.15661 1.17750 1.21763 1.26747 1.31412 1.32513 1.34222 1.41972 1.44369 1.49576 1.53771 1.65397 1.67422 1.74347 22.23947 22.37478 22.42676 22.51072 22.53153 22.53341 22.58223 22.59105 22.61927 22.67486 22.73206 31.33850 31.45782 31.47284 41.44482 41.50815 41.54582 41.55275 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 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.232301 -0.236229 -0.212970 -0.207370 -0.378178 -0.444536 0.022131 -0.191434 -0.450559 -0.513444 0.156206 0.175336 0.520639 -0.427697 -0.311831 -0.343410 -0.362053 0.393756 0.262716 0.215015 0.245619 0.248538 0.259385 0.355702 0.325676 0.233069 0.318114 0.290054 0.290056 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 O O O O N N N C C C C C C C C C C C -0.232301 -0.236229 -0.212970 -0.207370 -0.022476 -0.118861 0.022131 0.071282 0.010075 -0.005520 0.156206 0.175336 0.520639 -0.194628 0.006283 -0.053356 -0.071998 0.393756 0.00000 9.07134808e-01 2.21293729e+00 7.91155913e-01 2.80742970e+02 -3.92191172e+00 1.50488461e+02 1.91236016e+00 3.94134709e+00 7.62144541e+01 -2.1182 0.0006 0.0007 0.0009 4.4118 8.5754 26.6521 31.7783 59.4000 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6339 31.7114 59.3866 62.2895 79.9426 100.9212 138.6983 154.4456 165.3804 207.5675 255.8062 301.8462 335.6756 364.6023 407.2437 416.2996 453.5014 498.8067 508.2020 508.8814 551.3627 596.9767 616.6914 627.2865 646.9334 662.1439 667.4685 692.9152 738.6548 753.7593 785.9731 818.7634 837.6893 840.7223 872.7608 881.5134 905.6461 976.9689 980.1603 999.9832 1007.4176 1012.2255 1042.8974 1095.9858 1115.2760 1119.1418 1143.2250 1175.7219 1182.4911 1200.8810 1223.7549 1248.4809 1263.5010 1270.7455 1290.6277 1294.1038 1302.0429 1325.9992 1357.8957 1380.1015 1394.4207 1425.9490 1454.2241 1474.9330 1486.0216 1513.4381 1599.9089 1612.8269 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