Gaussian 09 GINC-KIMIK2031 CBGUSER 000151173 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.10329999999993 0 1 AuxInfo=1/0/N:14,12,11,9,15,8,10,13,7,6,5,3,4,2,1/CRV:1.3,2.3,5.3,8.3,10.2,13.1/rA:26OOOO1NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1s5;s2s8;s1s2;s3s10;s5;s4s5s6;s12;s6s7s14;s8;s9;s9;s10;s11;s11;s12;s14;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17242.inp" -scrdir="/scratch/" chk=000151173.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000151173 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 16 16 16 16 14 14 14 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 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 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 8 10 9 10 11 24 13 8 12 13 13 15 15 25 26 9 16 17 18 11 19 20 21 14 22 15 23 1.4268 1.4329 1.4264 1.433 1.4192 0.9723 1.2323 1.4302 1.3757 1.4061 1.3845 1.3072 1.3756 1.0146 1.0145 1.5072 1.0968 1.0962 1.0936 1.517 1.0955 1.0946 1.0954 1.3316 1.0838 1.4861 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 8 8 12 13 15 15 25 1 1 1 5 5 9 2 2 2 8 8 17 1 1 1 2 2 11 3 3 3 10 10 20 5 5 14 4 4 5 12 12 15 6 6 7 1 2 3 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 10 24 12 13 13 15 25 26 26 5 9 16 9 16 16 8 17 18 17 18 18 2 11 19 11 19 19 10 20 21 20 21 21 14 22 22 5 6 6 15 23 23 7 14 14 104.5283 104.8007 107.0766 117.8689 121.2391 120.892 121.0824 122.0229 120.8694 117.1077 109.92 103.5533 107.947 113.1521 110.983 110.9171 103.5834 107.8009 110.6445 112.9351 113.1902 108.497 110.156 109.3061 107.9665 109.9142 108.8158 110.6573 108.9366 109.5792 108.2652 110.978 110.778 108.2559 121.9334 118.8708 119.1796 121.7233 120.1926 118.0841 116.3576 123.1558 120.4828 120.1594 121.6504 118.1901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 10 10 10 9 9 9 24 24 24 12 12 12 13 13 13 8 8 13 13 8 8 12 12 15 15 13 13 25 25 26 26 1 1 1 5 5 5 16 16 16 1 1 1 2 2 2 19 19 19 5 5 22 22 12 12 23 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 8 8 8 10 10 10 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 5 9 16 2 11 19 8 17 18 1 11 19 10 20 21 1 9 16 1 9 16 14 22 14 22 4 6 4 6 4 5 7 14 6 14 6 14 2 17 18 2 17 18 2 17 18 3 20 21 3 20 21 3 20 21 15 23 15 23 6 7 6 7 151.2863 30.1194 -87.5331 -13.0047 -133.871 105.6942 28.7752 -91.1349 150.3726 -10.7444 109.7569 -128.9218 179.8673 -58.5485 59.3247 -30.9721 84.2456 -150.3134 148.9726 -95.8097 29.6313 179.9611 -1.5215 0.0162 178.5336 -0.0435 179.9822 179.8996 -0.0748 -179.9161 0.0587 179.9888 0.0122 -179.982 -0.0046 0.0119 179.9893 -37.2403 79.1025 -157.1151 -156.2035 -39.8606 83.9217 78.3201 -165.3371 -41.5547 -59.4563 179.8144 59.5284 179.5302 58.8009 -61.4851 59.3188 -61.4105 178.3034 0.0532 179.3489 -178.4598 0.8359 -0.0694 179.9536 -179.3852 0.6377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5772 LenP2D= 19629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.99D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00284 0.00531 0.00687 0.01241 0.01495 0.01704 0.01824 0.02004 0.02014 0.02042 0.02338 0.02631 0.02922 0.04775 0.05181 0.05301 0.05725 0.05858 0.06048 0.06305 0.06440 0.08369 0.08461 0.09517 0.11030 0.11219 0.11399 0.13422 0.15089 0.15701 0.15991 0.16007 0.16406 0.16751 0.17609 0.20730 0.21255 0.22114 0.22374 0.22721 0.24282 0.25142 0.25262 0.28310 0.29990 0.30688 0.33080 0.33867 0.34040 0.34176 0.34319 0.34463 0.34557 0.35410 0.35735 0.35848 0.38497 0.39012 0.41092 0.41658 0.42422 0.43960 0.45214 0.45257 0.46706 0.48266 0.50087 0.52994 0.58369 0.60575 0.89090 RFO step: Lambda=-1.30072721D-07. 1 2 0.00066538 0.00000079 0.00000074 0.00000018 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 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 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 2.75270 2.79523 2.81825 2.75282 2.77640 1.86908 2.39866 2.83453 2.60258 2.75925 2.61269 2.55815 2.60128 1.91994 1.92544 2.95260 2.08029 2.08440 2.07361 2.90617 2.07979 2.09482 2.09616 2.61492 2.06846 2.73472 2.06265 1.87282 1.85074 1.91300 2.13933 2.00850 2.13027 2.10138 2.12960 2.05456 2.09880 1.92522 1.84385 1.88880 1.96586 1.87902 1.96003 1.82719 1.93625 1.87237 1.94635 1.96191 1.91687 1.84022 1.97513 1.86114 1.92742 1.90856 1.94686 1.87119 1.95196 1.94157 1.87258 1.92797 1.89745 2.09604 2.03293 2.15416 2.04568 2.19418 2.04332 2.04383 2.10273 2.13655 2.03033 2.15096 2.10189 1.84955 -0.27960 -2.38218 0.54016 -1.56827 2.56801 0.40045 -1.70125 2.48825 -0.58145 1.55789 -2.57664 -2.82261 -0.77453 1.35096 0.06205 2.11744 -1.99543 3.09749 -1.13031 1.04001 3.06516 -0.08766 0.03704 -3.11578 0.07104 -3.07164 3.10709 -0.03560 -3.12691 0.01588 3.13918 0.00135 -3.12846 0.00948 -0.00955 3.12840 -0.07169 2.02327 -2.09836 -2.17448 -0.07952 2.08203 1.98367 -2.20456 -0.04300 -1.00031 -3.09968 1.11789 -3.05856 1.12526 -0.94036 1.09841 -1.00096 -3.06657 -0.01823 3.13689 3.13540 0.00733 -0.00092 -3.13860 3.12686 -0.01082 0.00002 0.00016 -0.00002 -0.00010 0.00004 0.00001 -0.00002 -0.00006 0.00000 0.00007 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00024 -0.00013 -0.00026 0.00007 -0.00002 -0.00005 -0.00019 0.00007 -0.00003 0.00005 -0.00010 -0.00003 0.00000 0.00000 0.00008 0.00000 0.00004 0.00000 0.00002 0.00001 0.00000 -0.00004 -0.00006 -0.00003 0.00009 0.00000 -0.00018 -0.00021 0.00007 -0.00001 0.00006 -0.00003 0.00008 -0.00002 0.00005 -0.00003 -0.00004 -0.00003 -0.00016 -0.00007 0.00020 0.00007 -0.00007 0.00004 -0.00005 -0.00007 0.00013 0.00001 -0.00004 -0.00019 -0.00001 0.00037 -0.00010 -0.00005 -0.00004 -0.00002 -0.00009 0.00014 0.00002 0.00000 0.00005 -0.00007 0.00003 0.00005 -0.00001 -0.00003 -0.00002 0.00006 -0.00004 0.00011 -0.00004 -0.00007 0.00046 0.00057 0.00058 0.00026 -0.00006 0.00012 0.00128 0.00138 0.00138 -0.00100 -0.00105 -0.00093 0.00123 0.00136 0.00128 -0.00014 -0.00024 -0.00004 0.00009 -0.00001 0.00019 0.00014 -0.00001 -0.00011 -0.00026 -0.00004 -0.00006 0.00019 0.00017 -0.00008 -0.00005 -0.00006 -0.00012 0.00000 0.00006 0.00006 0.00012 -0.00109 -0.00112 -0.00106 -0.00100 -0.00102 -0.00096 -0.00126 -0.00129 -0.00123 0.00008 0.00005 -0.00004 0.00000 -0.00003 -0.00012 -0.00010 -0.00013 -0.00022 -0.00006 -0.00009 0.00011 0.00007 0.00017 0.00012 0.00021 0.00016 0.00017 0.00034 0.00002 -0.00016 0.00006 0.00001 0.00001 -0.00006 0.00003 0.00008 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00008 -0.00001 -0.00005 -0.00001 -0.00008 -0.00003 -0.00002 0.00002 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00021 -0.00019 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00008 0.00004 0.00010 0.00006 -0.00006 -0.00006 -0.00009 0.00011 -0.00003 -0.00004 0.00001 0.00005 -0.00008 -0.00025 -0.00011 -0.00002 0.00016 0.00029 0.00006 0.00003 -0.00015 0.00006 -0.00004 0.00004 -0.00004 -0.00002 0.00007 -0.00001 -0.00001 0.00002 0.00004 -0.00004 0.00000 -0.00004 0.00003 0.00001 0.00032 0.00026 0.00027 -0.00024 -0.00002 -0.00015 0.00013 0.00018 0.00008 0.00005 -0.00032 0.00014 0.00156 0.00169 0.00165 -0.00017 -0.00013 -0.00022 -0.00023 -0.00020 -0.00028 -0.00012 0.00018 -0.00005 0.00025 0.00001 0.00010 -0.00006 0.00003 -0.00004 -0.00014 -0.00024 0.00028 0.00059 0.00008 0.00022 -0.00029 -0.00019 -0.00013 -0.00010 -0.00015 -0.00010 -0.00007 -0.00007 -0.00002 0.00001 0.00098 0.00088 0.00082 0.00126 0.00115 0.00109 0.00087 0.00076 0.00070 0.00017 0.00019 -0.00015 -0.00013 -0.00029 0.00025 -0.00031 0.00023 0.00022 0.00059 -0.00011 -0.00041 0.00013 -0.00001 -0.00004 -0.00025 0.00010 0.00006 0.00001 -0.00011 0.00000 0.00000 0.00000 0.00016 -0.00002 -0.00001 -0.00001 -0.00006 -0.00002 -0.00001 -0.00002 -0.00007 0.00002 0.00004 0.00001 -0.00018 0.00000 -0.00012 -0.00003 0.00008 -0.00004 0.00005 -0.00003 0.00002 0.00000 -0.00011 0.00001 -0.00005 0.00000 0.00014 0.00001 -0.00016 0.00015 -0.00008 -0.00011 0.00014 0.00006 -0.00012 -0.00045 -0.00012 0.00035 0.00006 0.00024 0.00003 0.00001 -0.00024 0.00020 -0.00002 0.00003 0.00000 -0.00010 0.00010 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00007 -0.00001 -0.00006 0.00077 0.00084 0.00085 0.00001 -0.00008 -0.00002 0.00142 0.00156 0.00146 -0.00095 -0.00137 -0.00078 0.00279 0.00305 0.00293 -0.00031 -0.00037 -0.00026 -0.00014 -0.00021 -0.00009 0.00002 0.00017 -0.00016 -0.00001 -0.00003 0.00003 0.00013 0.00020 -0.00012 -0.00019 -0.00031 0.00016 0.00059 0.00013 0.00028 -0.00018 -0.00128 -0.00126 -0.00116 -0.00115 -0.00112 -0.00103 -0.00133 -0.00131 -0.00122 0.00106 0.00092 0.00078 0.00126 0.00113 0.00098 0.00076 0.00063 0.00048 0.00012 0.00010 -0.00004 -0.00006 -0.00012 0.00037 -0.00010 0.00039 2.75292 2.79581 2.81814 2.75240 2.77653 1.86907 2.39862 2.83428 2.60268 2.75930 2.61270 2.55804 2.60129 1.91994 1.92544 2.95276 2.08027 2.08440 2.07360 2.90611 2.07978 2.09481 2.09614 2.61486 2.06847 2.73476 2.06266 1.87264 1.85074 1.91288 2.13931 2.00858 2.13023 2.10142 2.12957 2.05458 2.09881 1.92510 1.84386 1.88875 1.96586 1.87916 1.96004 1.82703 1.93639 1.87229 1.94624 1.96206 1.91693 1.84010 1.97468 1.86102 1.92777 1.90862 1.94710 1.87122 1.95196 1.94133 1.87278 1.92795 1.89749 2.09605 2.03283 2.15425 2.04572 2.19415 2.04331 2.04385 2.10275 2.13650 2.03040 2.15095 2.10183 1.85033 -0.27877 -2.38134 0.54018 -1.56835 2.56798 0.40187 -1.69969 2.48971 -0.58240 1.55652 -2.57742 -2.81982 -0.77148 1.35389 0.06174 2.11707 -1.99569 3.09734 -1.13051 1.03991 3.06518 -0.08749 0.03687 -3.11579 0.07101 -3.07161 3.10722 -0.03540 -3.12703 0.01569 3.13888 0.00151 -3.12787 0.00962 -0.00927 3.12822 -0.07297 2.02202 -2.09952 -2.17563 -0.08064 2.08100 1.98234 -2.20587 -0.04422 -0.99925 -3.09875 1.11867 -3.05730 1.12638 -0.93939 1.09918 -1.00032 -3.06609 -0.01811 3.13699 3.13535 0.00727 -0.00104 -3.13824 3.12677 -0.01043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000022 0.002746 0.000665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.083866e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 8 10 9 10 11 24 13 8 12 13 13 15 15 25 26 9 16 17 18 11 19 20 21 14 22 15 23 1.4567 1.4792 1.4914 1.4567 1.4692 0.9891 1.2693 1.5 1.3772 1.4601 1.3826 1.3537 1.3765 1.016 1.0189 1.5624 1.1008 1.103 1.0973 1.5379 1.1006 1.1085 1.1092 1.3838 1.0946 1.4472 1.0915 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 9 11 8 8 12 13 15 15 25 1 1 1 5 5 9 2 2 2 8 8 17 1 1 1 2 2 11 3 3 3 10 10 20 5 5 14 4 4 5 12 12 15 6 6 7 1 2 3 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 10 24 12 13 13 15 25 26 26 5 9 16 9 16 16 8 17 18 17 18 18 2 11 19 11 19 19 10 20 21 20 21 21 14 22 22 5 6 6 15 23 23 7 14 14 107.3047 106.0395 109.6068 122.5747 115.0786 122.0557 120.4 122.0171 117.7175 120.2526 110.3068 105.645 108.2203 112.6355 107.6601 112.3017 104.6903 110.9388 107.2788 111.5178 112.4094 109.8288 105.437 113.1664 106.6353 110.4329 109.3524 111.5466 107.2115 111.8388 111.2436 107.2911 110.4645 108.7161 120.0945 116.4781 123.424 117.2091 125.7171 117.0738 117.1027 120.4775 122.415 116.3291 123.2411 120.4294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 8 10 10 10 9 9 9 24 24 24 12 12 12 13 13 13 8 8 13 13 8 8 12 12 15 15 13 13 25 25 26 26 1 1 1 5 5 5 16 16 16 1 1 1 2 2 2 19 19 19 5 5 22 22 12 12 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 8 8 8 10 10 10 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.10329999999993 AuxInfo=1/0/N:14,12,11,9,15,8,10,13,7,6,5,3,4,2,1/CRV:1.3,2.3,5.3,8.3,10.2,13.1/rA:26OOOO1NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1s5;s2s8;s1s2;s3s10;s5;s4s5s6;s12;s6s7s14;s8;s9;s9;s10;s11;s11;s12;s14;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349850 0.000000 2.791872 3.648764 0.000000 4.089483 4.725358 6.873030 0.000000 2.339210 3.573547 4.913608 2.306046 0.000000 4.677754 5.835041 7.167253 2.269730 2.393098 0.000000 6.147686 7.528948 8.135804 4.595239 4.099281 2.325514 0.000000 1.426816 2.305685 4.143711 2.801228 1.430227 3.716548 5.529294 0.000000 2.305514 1.426421 4.374804 3.558280 2.451996 4.538392 6.274932 1.507200 0.000000 1.432945 1.432963 2.390116 5.013220 3.488988 5.878403 7.404649 2.261619 2.265474 0.000000 2.406631 2.415658 1.419203 6.254297 4.392568 6.740794 7.906774 3.457357 3.258946 1.516971 0.000000 2.651701 4.157961 4.609896 3.547778 1.375675 2.764472 3.636580 2.403637 3.188791 3.832315 4.280839 0.000000 3.606615 4.606490 6.281338 1.232320 1.406071 1.384537 3.605887 2.471526 3.358080 4.714206 5.749707 2.419863 0.000000 3.951640 5.449439 5.714075 4.035222 2.367203 2.440549 2.456102 3.645292 4.385114 5.155873 5.495933 1.331639 2.802973 0.000000 4.823374 6.184205 6.966262 3.456983 2.724037 1.307221 1.375611 4.154211 4.944242 6.070308 6.665122 2.395651 2.344048 1.486145 0.000000 2.050195 2.717872 4.740900 2.492160 2.090951 3.974132 6.022108 1.096831 2.157566 2.720440 4.135712 3.282235 2.620580 4.415238 4.666354 0.000000 2.749715 2.047528 4.423867 4.086015 2.635130 4.564750 5.977042 2.181968 1.096200 2.755484 3.270483 2.943421 3.623759 4.017975 4.729652 3.079002 0.000000 3.266006 2.081027 5.418986 3.318808 2.951409 4.632183 6.543402 2.183073 1.093620 3.189918 4.260640 3.907824 3.434367 4.970112 5.252505 2.438252 1.777168 0.000000 2.054760 2.065493 2.652755 5.423840 4.196661 6.528570 8.170970 2.881709 3.065899 1.095548 2.161943 4.678164 5.297961 5.993986 6.825632 2.952462 3.746167 3.807050 0.000000 3.363749 2.679274 2.062413 7.046813 5.328725 7.689628 8.912317 4.279494 3.805184 2.165269 1.094632 5.298025 6.643808 6.515243 7.663487 4.860186 3.828758 4.672298 2.522172 0.000000 2.670994 2.697442 2.046591 6.193412 4.165615 6.388579 7.344092 3.508524 3.159560 2.163351 1.095408 3.818628 5.541246 4.926274 6.171372 4.397424 2.807873 4.184225 3.074427 1.774650 0.000000 2.306355 3.830656 3.685481 4.423827 2.122978 3.847951 4.534283 2.586993 3.171433 3.307018 3.428240 1.083846 3.393460 2.086943 3.396748 3.585991 2.806291 4.095322 4.218185 4.460430 2.891023 0.000000 4.603537 6.132633 5.902404 5.116097 3.365271 3.403683 2.699347 4.529245 5.175663 5.740668 5.819767 2.125833 3.883778 1.081764 2.238281 5.368960 4.665551 5.841373 6.612358 6.830290 5.145541 2.452077 0.000000 3.668484 4.345252 0.972296 7.706203 5.650033 7.845431 8.622516 4.976311 5.077587 3.227500 1.941625 5.178499 7.042787 6.181517 7.523816 5.650102 4.965636 6.128421 3.539657 2.284399 2.270214 4.165136 6.219099 0.000000 6.557999 8.009298 8.262950 5.504792 4.702224 3.250974 1.014606 6.109159 6.817355 7.799382 8.124325 3.967562 4.437475 2.654034 2.098070 6.706508 6.404742 7.187760 8.608185 9.135435 7.487134 4.698915 2.470438 8.650728 0.000000 6.877695 8.181968 9.016241 4.738157 4.715323 2.566034 1.014476 6.130907 6.876207 8.137063 8.748278 4.473179 3.947308 3.391999 2.086506 6.496449 6.651467 7.013331 8.859822 9.742568 8.221736 5.435329 3.712609 9.546016 1.731073 0.000000 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168 169 170 171 172 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79483 -18.79149 -18.77037 -18.72056 -14.06442 -14.02986 -13.98132 -10.01526 -10.00983 -10.00469 -9.99897 -9.96272 -9.96163 -9.95537 -9.91896 -1.04826 -0.98059 -0.96119 -0.95122 -0.90554 -0.88476 -0.81796 -0.74898 -0.71961 -0.65901 -0.62583 -0.61848 -0.58439 -0.56741 -0.52984 -0.51072 -0.50223 -0.48852 -0.47439 -0.46606 -0.45237 -0.43454 -0.41954 -0.41061 -0.40262 -0.39401 -0.38624 -0.37608 -0.35168 -0.34422 -0.33051 -0.31724 -0.30401 -0.29845 -0.24997 -0.23021 -0.22657 -0.22202 -0.21347 -0.20722 -0.20360 -0.06341 -0.02483 0.01551 0.04393 0.05434 0.06628 0.07669 0.08733 0.09370 0.09908 0.11040 0.11348 0.11940 0.13548 0.13669 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13234 0.85931 0.94432 0.92050 0.97176 1.18250 1.28908 0.15871 0.36263 0.43262 1.13233 0.85937 0.94623 0.89426 1.04807 1.20581 1.18821 0.25765 0.35764 0.34422 1.13229 0.85953 0.94368 0.90293 1.30452 1.02773 1.13255 0.46947 0.24045 0.41083 1.13245 0.85924 0.97056 0.83966 1.31600 1.04801 1.04196 0.43283 0.22045 0.37125 1.15909 0.83105 0.82845 0.66981 0.98133 0.99978 1.15406 0.08454 0.07324 0.39732 1.15957 0.83047 0.87785 0.68860 1.06098 1.00008 0.93371 0.20419 -0.03122 0.28404 1.15907 0.83132 0.82096 0.73859 0.96977 0.99908 1.18464 0.20259 0.19547 0.52026 1.17433 0.81403 0.75773 0.51973 0.78132 0.86675 0.94108 -0.01550 0.08114 0.13437 1.17431 0.81411 0.75211 0.58239 0.71396 0.99932 0.92683 0.04855 0.25115 0.09499 1.17449 0.81389 0.77139 0.48467 0.81055 0.85216 0.85617 0.01351 0.07874 0.11517 1.17433 0.81418 0.75356 0.57948 0.96244 0.83073 0.83480 0.21202 0.08700 0.11218 1.17433 0.81412 0.76970 0.39382 1.01047 0.84335 0.76995 0.05194 0.02570 0.18955 1.17437 0.81433 0.79081 0.17912 0.86071 0.88311 0.80533 0.24799 0.06499 0.16787 1.17422 0.81419 0.74062 0.52084 0.89953 0.92728 0.85025 0.01373 0.16756 0.26846 1.17445 0.81420 0.78226 0.28140 0.87314 0.90376 0.76525 0.06056 0.02911 0.17139 0.51430 0.18625 0.51990 0.26717 0.51405 0.21741 0.52143 0.22848 0.51984 0.26537 0.52184 0.28485 0.51231 0.20395 0.51602 0.25167 0.49861 0.14794 0.49545 0.18788 0.48861 0.17610 0.9004 -6.6426 -3.8269 7.7189 -70.8160 -85.8317 -90.7038 12.2884 -0.1294 4.5830 11.6345 -3.3812 -8.2533 12.2884 -0.1294 4.5830 -58.6673 -52.7057 5.5317 12.2799 -101.7315 -25.6287 -5.2449 10.1175 -16.7270 18.2574 -2717.4932 -847.6500 -246.5006 79.4535 12.9871 21.2912 -3.3546 -7.4163 -5.7608 -600.3440 -683.1647 -198.4367 81.5440 22.7793 8.3950 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 0 202.10329999999993 AuxInfo=1/0/N:14,12,11,9,15,8,10,13,7,6,5,3,4,2,1/CRV:1.3,2.3,5.3,8.3,10.2,13.1/rA:26OOOO1NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1s5;s2s8;s1s2;s3s10;s5;s4s5s6;s12;s6s7s14;s8;s9;s9;s10;s11;s11;s12;s14;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336044 0.000000 2.878049 3.715853 0.000000 4.130609 4.345896 6.073138 0.000000 2.426593 3.550391 3.950312 2.331953 0.000000 4.849475 5.658827 5.931033 2.360439 2.425098 0.000000 6.338779 7.441137 6.609912 4.679524 4.111736 2.319566 0.000000 1.456668 2.418102 3.876345 2.687570 1.499969 3.758270 5.604710 0.000000 2.406383 1.491355 4.300686 2.865851 2.548553 4.394315 6.388015 1.562449 0.000000 1.479171 1.456727 2.420909 4.824566 3.302949 5.635766 7.099444 2.364666 2.355146 0.000000 2.518499 2.459946 1.469208 5.275790 3.519396 5.554649 6.644248 3.203260 3.140884 1.537881 0.000000 2.755786 4.287307 3.338778 3.598823 1.377225 2.821390 3.680973 2.524103 3.639795 3.596422 3.408865 0.000000 3.756670 4.430664 5.312005 1.269316 1.460130 1.382575 3.603170 2.497705 3.098665 4.546000 4.740654 2.482600 0.000000 4.138506 5.555509 4.278727 4.111613 2.392222 2.464656 2.450912 3.786230 4.796868 4.916016 4.489638 1.383758 2.846677 0.000000 4.988621 6.107662 5.513825 3.566505 2.735443 1.353716 1.376541 4.229746 5.060008 5.776782 5.448487 2.415298 2.374502 1.447150 0.000000 2.082429 3.139996 4.806622 2.647383 2.112730 4.007512 5.955626 1.100843 2.226776 3.201729 4.237367 3.175404 2.731512 4.329451 4.619781 0.000000 3.138156 2.148613 4.434442 2.697812 2.571164 3.963047 5.888948 2.218594 1.103020 2.937969 3.201387 3.599806 2.841045 4.542534 4.645759 3.002544 0.000000 3.172277 2.097704 5.341323 2.883243 3.296003 4.867618 7.032730 2.225429 1.097308 3.211689 4.173859 4.530391 3.521338 5.642810 5.732161 2.398921 1.800518 0.000000 2.081182 2.096637 2.712813 5.799693 4.283025 6.666368 8.076377 3.236008 3.261171 1.100580 2.195351 4.474828 5.563710 5.802808 6.759873 3.874346 3.953332 3.935793 0.000000 3.441623 2.717247 2.144559 6.064538 4.523543 6.463810 7.549802 4.103878 3.695966 2.146472 1.108533 4.481913 5.642342 5.495058 6.398669 5.118974 3.682797 4.629279 2.481755 0.000000 2.825000 2.682629 2.137752 4.586465 2.959025 4.692235 5.782907 3.010922 2.867267 2.188227 1.109242 2.918401 3.989050 3.840611 4.623805 4.110463 2.580768 3.946759 3.110953 1.802329 0.000000 2.307092 4.095911 2.460307 4.438128 2.106916 3.913740 4.622558 2.689672 3.825084 3.080030 2.866601 1.094581 3.447633 2.186667 3.442256 3.397966 3.965001 4.782347 3.786665 3.959491 2.719994 0.000000 4.768886 6.300308 4.361940 5.202973 3.384179 3.451671 2.742342 4.674146 5.709630 5.480196 4.877876 2.153674 3.937962 1.091509 2.231388 5.239451 5.466733 6.613540 6.267513 5.843148 4.334432 2.540454 0.000000 3.850148 4.454033 0.989073 6.772690 4.672979 6.427063 6.855429 4.756363 5.064505 3.273487 2.027828 3.939083 5.952474 4.648735 5.888146 5.728090 5.043924 6.127192 3.520323 2.335784 2.523918 3.138505 4.565774 0.000000 6.786715 8.018375 6.714479 5.602081 4.740741 3.260762 1.015990 6.232991 7.085457 7.524885 6.943268 4.041173 4.459790 2.676193 2.100011 6.634093 6.605033 7.810370 8.449767 7.838898 6.139297 4.831568 2.542743 6.856075 0.000000 7.007024 7.953943 7.474357 4.736361 4.661520 2.470564 1.018898 6.112701 6.784187 7.766961 7.377883 4.472393 3.851770 3.360850 2.058570 6.378320 6.229984 7.312601 8.779723 8.253757 6.460317 5.479355 3.753427 7.741142 1.764504 0.000000 1.0370771 0.4270602 0.3300456 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5860 LenP2D= 20018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.16D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.306389202279 -775.144145289210 0.162243913069 -775.510286932785 -0.366141643576 -775.544029580979 -0.033742648194 -775.600816302799 -0.056786721820 -775.606065773986 -0.005249471187 -775.606816870481 -0.000751096495 -775.606888318986 -0.000071448505 -775.606896899815 -0.000008580829 -775.606961921027 -0.000065021212 -775.606961501956 0.000000419071 -775.606962236986 -0.000000735030 -775.606962275579 -0.000000038593 -775.606962296983 -0.000000021405 -775.606962298872 -0.000000001889 -775.606962298910 -0.000000000038 -775.606962298933 -0.000000000023 -775.606962299 17 7.734379566539e+02 -3.894125375298e+03 1.306160183574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.54248364e-01 -2.61340978e+00 -1.50563721e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002377829 -0.020066275 0.007178624 0.019877442 0.018387497 -0.004344395 -0.000858512 -0.008894973 0.028633710 0.016934582 0.046994445 0.009872628 0.003090055 -0.022348579 0.000452976 -0.010026121 0.014808102 0.003342166 -0.003424431 -0.003366689 -0.001112415 -0.010896481 0.023953868 0.010244130 -0.011524559 0.012275425 -0.027096320 0.036945119 -0.019832625 0.015178907 -0.000185081 0.001741743 -0.012943767 0.027286964 -0.002298905 -0.005936251 -0.025403989 -0.007985870 0.000712817 -0.056329132 -0.004241648 -0.002333883 0.010164585 -0.040106457 -0.008557266 -0.009205595 0.008008688 0.000354062 -0.010431794 -0.006895632 -0.004311089 0.000793905 0.005128341 0.000347989 0.007185819 0.003815859 0.003685667 0.006546734 0.010945644 -0.005626660 -0.008868431 0.004544850 -0.012050156 0.008486960 0.002833361 0.003951378 0.001998669 -0.006691661 -0.001227763 0.007525616 -0.015124791 0.000222307 0.002954220 -0.002102259 -0.000296807 -0.000258718 0.006518541 0.001659411 0.056329132 0.014926809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -775.638772638107 -775.638781053110 -0.000008415003 -775.638780976387 0.000000076724 -775.638781169751 -0.000000193364 -775.638781179058 -0.000000009307 -775.638781184616 -0.000000005558 -775.638781184851 -0.000000000235 -775.638781184874 -0.000000000022 -775.638781184879 -0.000000000005 -775.638781185 9 7.722467802864e+02 -3.913391625609e+03 1.316756110895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797641 -18.787131 -18.785503 -18.724479 -14.061431 -14.030932 -13.987350 -10.016699 -10.014384 -10.010111 -10.001803 -9.967537 -9.965612 -9.959610 -9.920550 -1.014386 -0.958597 -0.950263 -0.924711 -0.892983 -0.870327 -0.809069 -0.735246 -0.707375 -0.661447 -0.613612 -0.604219 -0.578452 -0.557652 -0.518441 -0.498279 -0.492375 -0.481628 -0.470235 -0.455926 -0.437904 -0.428161 -0.414613 -0.404027 -0.397908 -0.387813 -0.370819 -0.369018 -0.348492 -0.341123 -0.321803 -0.311185 -0.300943 -0.297845 -0.253324 -0.247510 -0.228635 -0.219387 -0.217104 -0.205787 -0.202860 -0.069522 -0.030020 0.002431 0.033450 0.047666 0.058123 0.071963 0.079148 0.088543 0.097314 0.102025 0.104811 0.112111 0.119095 0.132141 0.134475 0.145686 0.157066 0.166459 0.180232 0.187284 0.193579 0.207360 0.223802 0.228371 0.235182 0.251779 0.255735 0.259981 0.271594 0.285809 0.291153 0.304863 0.314291 0.322748 0.334700 0.346431 0.351651 0.361069 0.367312 0.378701 0.383504 0.387770 0.398255 0.403387 0.407452 0.418956 0.430794 0.444891 0.467827 0.488968 0.507292 0.521473 0.535192 0.559506 0.560496 0.594410 0.611340 0.632672 0.656588 0.680411 0.681625 0.699107 0.737947 0.756132 0.775306 0.800279 0.802638 0.820717 0.840426 0.845219 0.859583 0.866591 0.892039 0.921437 0.927299 0.938995 0.957265 0.979974 0.986708 1.006462 1.011799 1.037199 1.060199 1.067843 1.091482 1.103014 1.132870 1.153403 1.182163 1.210717 1.267473 1.285845 1.343884 1.397611 1.471520 1.510647 1.626549 1.695753 1.741654 1.773378 22.316344 22.417895 22.429280 22.491809 22.511754 22.561907 22.570394 22.684377 31.456484 31.482659 31.551874 41.450760 41.510434 41.524995 41.578669 29.116597 29.117396 29.119193 29.117422 22.044310 22.045838 22.045199 15.958638 15.959691 15.959816 15.958267 15.958749 15.955371 15.957850 15.954294 2.235144 2.219781 2.563592 2.725445 2.110261 2.169847 2.047771 1.721482 1.765996 1.789244 1.734588 1.717243 1.740639 1.773587 1.458882 1.358857 1.427646 1.691570 1.572995 1.497315 1.616999 1.393495 1.493636 1.484337 1.346100 1.484175 1.499819 1.415319 2.208578 1.806289 1.798180 2.159523 1.633714 2.349575 2.282253 2.260962 2.239923 1.781704 2.015392 2.365676 1.897224 1.778306 1.970541 1.774202 2.146284 1.501339 1.946722 2.064458 1.907181 1.777752 1.502376 1.472171 1.405806 1.464503 1.928155 1.643068 2.230219 1.658373 1.892172 1.813136 1.804545 1.957599 1.905849 1.637726 1.176499 1.517778 1.908702 1.583784 2.005634 1.448772 1.556840 1.542952 1.755592 1.753448 1.926284 1.516485 2.076636 2.439473 1.708587 1.553556 2.247637 1.794962 2.161703 2.227185 1.983633 2.467734 2.312738 1.711788 2.025247 1.680727 2.489303 1.882841 2.104811 2.554710 2.519029 2.787245 2.234718 2.251626 2.297173 2.459721 2.362727 2.344586 2.371606 2.263077 2.574106 2.638820 2.776449 2.651208 2.707656 2.730010 2.878468 2.895877 2.768851 2.718871 3.009804 2.973367 2.817117 2.874097 2.908899 2.753292 2.758871 2.915136 2.891855 2.945207 2.800266 3.006556 2.695873 2.700796 2.897818 2.774100 2.782274 3.038336 2.970865 2.899387 3.628863 3.117213 3.937496 4.023963 4.830131 4.990789 5.157253 5.069641 57.402763 57.405624 57.399299 57.408644 57.397201 57.384936 57.381064 57.393429 80.070859 80.074862 80.071691 105.852582 105.848953 105.842297 105.844200 7.722467802864D+02 PT4107.500S 2017-08-30T14:57:49.000+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 O O O O N N N C C C C C C C C H H H H H H H H H H H -0.253758 -0.233783 -0.423981 -0.232422 -0.178672 -0.008273 -0.621758 -0.054981 -0.357710 0.029259 -0.360709 -0.042938 0.011370 -0.376689 0.144477 0.299450 0.212928 0.268536 0.250089 0.214795 0.193310 0.283740 0.232312 0.353453 0.316665 0.335290 0.00000 -14.03093 -13.98735 -10.01670 -10.01438 -10.01011 -10.00180 -9.96754 -9.96561 -9.95961 -9.92055 -1.01439 -0.95860 -0.95026 -0.92471 -0.89298 -0.87033 -0.80907 -0.73525 -0.70737 -0.66145 -0.61361 -0.60422 -0.57845 -0.55765 -0.51844 -0.49828 -0.49237 -0.48163 -0.47024 -0.45593 -0.43790 -0.42816 -0.41461 -0.40403 -0.39791 -0.38781 -0.37082 -0.36902 -0.34849 -0.34112 -0.32180 -0.31119 -0.30094 -0.29784 -0.25332 -0.24751 -0.22863 -0.21939 -0.21710 -0.20579 -0.20286 -0.06952 -0.03002 0.00243 0.03345 0.04767 0.05812 0.07196 0.07915 0.08854 0.09731 0.10203 0.10481 0.11211 0.11909 0.13214 0.13448 0.14569 0.15707 0.16646 0.18023 0.18728 0.19358 0.20736 0.22380 0.22837 0.23518 0.25178 0.25573 0.25998 0.27159 0.28581 0.29115 0.30486 0.31429 0.32275 0.33470 0.34643 0.35165 0.36107 0.36731 0.37870 0.38350 0.38777 0.39825 0.40339 0.40745 0.41896 0.43079 0.44489 0.46783 0.48897 0.50729 0.52147 0.53519 0.55951 0.56050 0.59441 0.61134 0.63267 0.65659 0.68041 0.68162 0.69911 0.73795 0.75613 0.77531 0.80028 0.80264 0.82072 0.84043 0.84522 0.85958 0.86659 0.89204 0.92144 0.92730 0.93899 0.95726 0.97997 0.98671 1.00646 1.01180 1.03720 1.06020 1.06784 1.09148 1.10301 1.13287 1.15340 1.18216 1.21072 1.26747 1.28585 1.34388 1.39761 1.47152 1.51065 1.62655 1.69575 1.74165 1.77338 22.31634 22.41789 22.42928 22.49181 22.51175 22.56191 22.57039 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13244 0.85926 0.95147 0.91431 1.01262 1.24182 1.14962 0.21756 0.41708 0.36408 1.13244 0.85929 0.95214 0.91067 1.04455 1.08399 1.26943 0.29410 0.28283 0.42494 1.13236 0.85951 0.94398 0.92038 1.34600 0.95764 1.13121 0.52612 0.20622 0.42946 1.13251 0.85920 0.97032 0.86529 1.26992 1.02285 1.08945 0.42342 0.23311 0.40242 1.15927 0.83093 0.83274 0.70867 0.99250 0.98086 1.09509 0.18297 0.07159 0.37036 1.15964 0.83045 0.87760 0.71873 1.05043 0.94908 0.96511 0.23717 -0.06463 0.31978 1.15908 0.83131 0.82104 0.74286 0.99508 0.99415 1.16058 0.24560 0.18975 0.48405 1.17451 0.81400 0.75755 0.53580 0.76546 0.83650 0.91086 0.03388 0.08399 0.14724 1.17446 0.81410 0.75340 0.61172 0.69083 0.96326 0.92349 0.05909 0.20603 0.14699 1.17463 0.81389 0.77393 0.50194 0.86747 0.79808 0.80047 0.13698 0.02955 0.10438 1.17441 0.81424 0.75022 0.60073 0.96711 0.75821 0.86575 0.23388 0.04830 0.12850 1.17444 0.81413 0.77356 0.45409 0.97030 0.83015 0.77756 0.07196 0.00875 0.18468 1.17449 0.81433 0.79085 0.22155 0.83177 0.87077 0.79584 0.22700 0.03713 0.19308 1.17422 0.81427 0.73904 0.51591 0.88103 0.92678 0.86114 0.03549 0.18347 0.24565 1.17448 0.81421 0.78298 0.27081 0.86210 0.88840 0.77892 0.06384 0.00230 0.17337 0.51336 0.19189 0.51263 0.24989 0.51290 0.22267 0.51592 0.22604 0.51207 0.25886 0.51488 0.26505 0.50090 0.17234 0.51120 0.25527 0.48743 0.15607 0.49353 0.18869 0.48507 0.17479 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 O O O O N N N C C C C C C C C H H H H H H H H H H H -0.260272 -0.254388 -0.452865 -0.268491 -0.224974 -0.043351 -0.623506 -0.059800 -0.343368 -0.001323 -0.341361 -0.059617 0.043184 -0.377013 0.188587 0.294744 0.237485 0.264434 0.258046 0.229066 0.220066 0.326760 0.233533 0.356500 0.317785 0.340136 0.00000 1.97586884e-01 -2.75098031e+00 -4.49162740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5022 -6.9923 -1.1417 7.1027 -77.8752 -81.5666 -90.0444 10.4180 -4.8142 8.9269 5.2869 1.5955 -6.8823 10.4180 -4.8142 8.9269 -78.6692 -50.5267 22.3539 -9.3013 -83.8065 -13.7840 -10.1715 5.4347 6.6653 3.4725 -2329.6704 -975.6263 -299.0556 -28.9991 -13.9902 -70.4835 57.9041 -113.2429 16.9214 -548.4424 -511.9714 -238.1931 103.0865 -60.8130 -48.9008 0 -775.6387812 5.703E-9 5.086E-5 3.9306494,1.1861899,-5.1168393,7.7455075,-3.5792273,6.6369522 C01 [X(C8H11N3O4)] 0.1975869 -2.7509803 -0.4491627 @ -0.000117642 -0.000042630 0.000142848 -0.000054523 -0.000078760 0.000090880 -0.000029117 -0.000033469 0.000032685 -0.000005766 -0.000024073 0.000001487 0.000104977 0.000002075 0.000064586 0.000015873 -0.000018426 0.000031048 0.000001673 -0.000006509 -0.000005918 -0.000074737 -0.000010834 -0.000009186 0.000036553 0.000011084 -0.000064470 0.000194451 0.000071521 -0.000236225 -0.000000053 0.000049623 0.000004064 -0.000019962 -0.000023942 -0.000028297 -0.000074800 0.000042366 -0.000039687 0.000008475 0.000018047 0.000006218 0.000008060 0.000021422 -0.000027975 0.000004643 -0.000000082 -0.000006863 0.000003287 0.000003479 0.000018963 0.000005015 0.000003737 -0.000000464 -0.000019687 0.000019335 0.000014245 -0.000002261 -0.000015160 0.000002799 -0.000006462 0.000006226 0.000004136 0.000014421 0.000003432 0.000012046 -0.000003309 -0.000002706 -0.000001463 0.000011549 0.000003932 -0.000015113 -0.000001359 0.000001570 0.000010235 0.000000699 -0.000001256 -0.000000579 202.10329999999993 AuxInfo=1/0/N:14,12,11,9,15,8,10,13,7,6,5,3,4,2,1/CRV:1.3,2.3,5.3,8.3,10.2,13.1/rA:26OOOO1NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1s5;s2s8;s1s2;s3s10;s5;s4s5s6;s12;s6s7s14;s8;s9;s9;s10;s11;s11;s12;s14;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000151173 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.10329999999993 0 1 AuxInfo=1/0/N:14,12,11,9,15,8,10,13,7,6,5,3,4,2,1/CRV:1.3,2.3,5.3,8.3,10.2,13.1/rA:26OOOO1NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1s5;s2s8;s1s2;s3s10;s5;s4s5s6;s12;s6s7s14;s8;s9;s9;s10;s11;s11;s12;s14;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9236.inp" -scrdir="/scratch/" chk=000151173-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 000151173 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 16 16 16 16 14 14 14 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 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 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 (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| 0.000211 0.000057 0.041635 0.014121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.084030e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.7499387323 172 404 172 56 56 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 26 26 26 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 0 202.10329999999993 AuxInfo=1/0/N:14,12,11,9,15,8,10,13,7,6,5,3,4,2,1/CRV:1.3,2.3,5.3,8.3,10.2,13.1/rA:26OOOO1NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1s5;s2s8;s1s2;s3s10;s5;s4s5s6;s12;s6s7s14;s8;s9;s9;s10;s11;s11;s12;s14;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336044 0.000000 2.878049 3.715853 0.000000 4.130609 4.345896 6.073138 0.000000 2.426593 3.550391 3.950312 2.331954 0.000000 4.849474 5.658826 5.931032 2.360440 2.425098 0.000000 6.338778 7.441137 6.609911 4.679525 4.111735 2.319566 0.000000 1.456667 2.418102 3.876345 2.687570 1.499969 3.758270 5.604710 0.000000 2.406384 1.491355 4.300687 2.865850 2.548553 4.394315 6.388015 1.562450 0.000000 1.479171 1.456728 2.420909 4.824566 3.302949 5.635765 7.099444 2.364666 2.355147 0.000000 2.518499 2.459947 1.469208 5.275791 3.519396 5.554648 6.644248 3.203261 3.140884 1.537882 0.000000 2.755785 4.287306 3.338777 3.598823 1.377225 2.821390 3.680972 2.524103 3.639795 3.596422 3.408864 0.000000 3.756669 4.430664 5.312005 1.269316 1.460131 1.382576 3.603170 2.497705 3.098665 4.546000 4.740654 2.482601 0.000000 4.138505 5.555509 4.278727 4.111613 2.392222 2.464655 2.450911 3.786230 4.796869 4.916017 4.489638 1.383759 2.846677 0.000000 4.988620 6.107662 5.513825 3.566506 2.735443 1.353716 1.376540 4.229747 5.060008 5.776782 5.448487 2.415299 2.374503 1.447150 0.000000 2.082429 3.139996 4.806622 2.647384 2.112730 4.007512 5.955626 1.100843 2.226776 3.201729 4.237368 3.175404 2.731512 4.329451 4.619782 0.000000 3.138156 2.148613 4.434442 2.697811 2.571164 3.963047 5.888948 2.218594 1.103019 2.937969 3.201388 3.599806 2.841045 4.542534 4.645759 3.002543 0.000000 3.172278 2.097704 5.341323 2.883242 3.296003 4.867618 7.032730 2.225430 1.097308 3.211689 4.173860 4.530391 3.521338 5.642811 5.732161 2.398921 1.800518 0.000000 2.081182 2.096638 2.712813 5.799692 4.283024 6.666367 8.076376 3.236007 3.261171 1.100580 2.195351 4.474827 5.563710 5.802808 6.759872 3.874346 3.953332 3.935794 0.000000 3.441622 2.717247 2.144559 6.064537 4.523542 6.463809 7.549801 4.103878 3.695966 2.146472 1.108532 4.481912 5.642342 5.495058 6.398668 5.118973 3.682797 4.629279 2.481754 0.000000 2.825000 2.682630 2.137752 4.586466 2.959025 4.692235 5.782907 3.010923 2.867267 2.188228 1.109241 2.918401 3.989051 3.840611 4.623805 4.110463 2.580769 3.946760 3.110952 1.802328 0.000000 2.307091 4.095911 2.460306 4.438128 2.106916 3.913739 4.622557 2.689672 3.825084 3.080029 2.866601 1.094581 3.447633 2.186667 3.442256 3.397966 3.965001 4.782347 3.786665 3.959491 2.719994 0.000000 4.768885 6.300308 4.361940 5.202974 3.384179 3.451671 2.742342 4.674147 5.709630 5.480196 4.877876 2.153674 3.937963 1.091510 2.231389 5.239451 5.466733 6.613541 6.267513 5.843147 4.334432 2.540454 0.000000 3.850148 4.454033 0.989074 6.772690 4.672979 6.427063 6.855429 4.756364 5.064506 3.273488 2.027828 3.939083 5.952474 4.648736 5.888146 5.728091 5.043924 6.127192 3.520323 2.335784 2.523918 3.138505 4.565774 0.000000 6.786715 8.018375 6.714478 5.602082 4.740741 3.260762 1.015990 6.232991 7.085457 7.524885 6.943268 4.041173 4.459790 2.676193 2.100011 6.634094 6.605033 7.810371 8.449766 7.838898 6.139297 4.831568 2.542743 6.856075 0.000000 7.007024 7.953943 7.474357 4.736362 4.661520 2.470564 1.018899 6.112701 6.784187 7.766961 7.377882 4.472393 3.851770 3.360850 2.058569 6.378320 6.229984 7.312602 8.779723 8.253756 6.460317 5.479355 3.753427 7.741141 1.764504 0.000000 C8H11N3O4 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 0 202.10329999999993 AuxInfo=1/0/N:14,12,11,9,15,8,10,13,7,6,5,3,4,2,1/CRV:1.3,2.3,5.3,8.3,10.2,13.1/rA:26OOOO1NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;s1s5;s2s8;s1s2;s3s10;s5;s4s5s6;s12;s6s7s14;s8;s9;s9;s10;s11;s11;s12;s14;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0370769 0.4270602 0.3300456 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= 6328 NPrTT= 32733 LenC2= 5860 LenP2D= 20018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.16D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.353212579745 -775.126172552924 0.227040026821 -775.533689401025 -0.407516848101 -775.572042581751 -0.038353180726 -775.622102741854 -0.050060160103 -775.636850827860 -0.014748086006 -775.638667366625 -0.001816538765 -775.638764560282 -0.000097193657 -775.638784494698 -0.000019934416 -775.638786554089 -0.000002059391 -775.638766773099 0.000019780990 -775.638766911208 -0.000000138109 -775.638766998047 -0.000000086839 -775.638767146882 -0.000000148835 -775.638767171950 -0.000000025068 -775.638767172555 -0.000000000605 -775.638767172580 -0.000000000025 -775.638767172625 -0.000000000046 -775.638767173 18 7.722468219224e+02 -3.913391492339e+03 1.316755964511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281453. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.02D-15 1.23D-09 XBig12= 2.64D+02 9.56D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 1.07D+02 2.13D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 6.13D-01 8.86D-02. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 3.28D-04 1.46D-03. 64 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 7.99D-08 2.61D-05. 5 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 5.98D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 1.04D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 383 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.186 13.997 132.937 -7.777 3.208 72.767 263.498 42.950 276.066 -24.450 15.532 123.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1291.800S Sat Sep 2 18:06:23 2017 -18.79767 -18.78714 -18.78550 -18.72448 -14.06143 -14.03093 -13.98734 -10.01670 -10.01439 -10.01012 -10.00179 -9.96753 -9.96561 -9.95961 -9.92054 -1.01439 -0.95860 -0.95027 -0.92472 -0.89298 -0.87033 -0.80906 -0.73525 -0.70738 -0.66145 -0.61361 -0.60422 -0.57845 -0.55765 -0.51844 -0.49828 -0.49238 -0.48163 -0.47024 -0.45592 -0.43791 -0.42816 -0.41462 -0.40403 -0.39791 -0.38782 -0.37082 -0.36902 -0.34849 -0.34112 -0.32181 -0.31119 -0.30095 -0.29785 -0.25334 -0.24752 -0.22864 -0.21938 -0.21709 -0.20579 -0.20286 -0.06951 -0.03002 0.00243 0.03343 0.04767 0.05812 0.07196 0.07914 0.08854 0.09732 0.10202 0.10479 0.11211 0.11909 0.13213 0.13448 0.14568 0.15707 0.16646 0.18024 0.18728 0.19359 0.20735 0.22383 0.22839 0.23519 0.25177 0.25577 0.25996 0.27160 0.28580 0.29115 0.30481 0.31431 0.32273 0.33470 0.34644 0.35169 0.36107 0.36732 0.37869 0.38350 0.38775 0.39822 0.40339 0.40747 0.41897 0.43077 0.44488 0.46777 0.48892 0.50730 0.52146 0.53519 0.55950 0.56050 0.59440 0.61132 0.63267 0.65657 0.68040 0.68163 0.69909 0.73794 0.75612 0.77531 0.80027 0.80261 0.82072 0.84041 0.84520 0.85957 0.86660 0.89204 0.92144 0.92729 0.93901 0.95729 0.97998 0.98670 1.00646 1.01180 1.03724 1.06019 1.06783 1.09149 1.10303 1.13285 1.15339 1.18216 1.21073 1.26751 1.28585 1.34386 1.39763 1.47156 1.51062 1.62656 1.69575 1.74165 1.77338 22.31635 22.41790 22.42928 22.49181 22.51176 22.56190 22.57039 22.68438 31.45649 31.48266 31.55188 41.45076 41.51042 41.52497 41.57867 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 O O O O N N N C C C C C C C C H H H H H H H H H H H -0.260172 -0.254345 -0.452890 -0.268429 -0.224918 -0.043363 -0.623520 -0.060083 -0.343382 -0.001431 -0.341154 -0.059469 0.043029 -0.377026 0.188650 0.294795 0.237508 0.264467 0.258048 0.229046 0.220021 0.326682 0.233522 0.356500 0.317778 0.340137 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 O O O O N N N C C C C C C C C -0.260172 -0.254345 -0.096390 -0.268429 -0.224918 -0.043363 0.034396 0.234712 0.158593 0.256617 0.107913 0.267213 0.043029 -0.143504 0.188650 0.00000 2.38308744e-01 2.71283737e+00 -6.27355839e-01 1.54186479e+02 1.39972389e+01 1.32937001e+02 -7.77682998e+00 3.20778025e+00 7.27673298e+01 -13.8405 -10.1785 -0.8605 0.0006 0.0008 0.0010 47.0295 54.5169 78.0267 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.7007 54.5098 77.9670 123.1249 142.8814 165.8172 191.3610 218.3021 234.9498 243.3582 288.3779 347.4888 370.5167 420.1076 428.1651 433.4218 464.0472 525.5351 561.3629 568.2492 586.0976 671.3268 695.9086 720.5650 736.9488 743.9082 755.5659 778.5951 784.7028 863.4312 915.1969 930.3640 938.4836 973.3302 987.9906 993.3655 1023.5732 1045.1896 1063.8416 1069.1313 1085.5989 1156.2881 1177.0924 1184.5781 1204.3854 1233.8905 1239.7564 1263.7589 1288.7229 1313.1076 1336.1478 1340.6406 1373.4001 1407.7356 1463.7762 1467.8904 1473.9126 1503.7848 1582.9764 1625.6319 1635.7083 2966.9870 3026.2680 3042.4087 3075.7934 3100.3139 3144.8290 3157.7759 3185.7581 3541.7150 3585.0769 3699.7805 4.5066 6.5400 5.6834 3.3669 5.4128 4.0774 3.4608 5.6753 1.1634 4.5944 7.6040 3.3941 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