Gaussian 09 GINC-KIMIK2077 CBGUSER 000115033 EM64L-G09RevD.01 22-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 242.16539999999986 0 1 AuxInfo=1/0/N:15,16,18,14,19,10,12,13,8,17,6,7,5,9,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30OO1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s6;s2s4s9;s7;s8;s8;s10;s12s15;s3s13;s14;s17s18;s4;s10;s12;s13;s14;s15;s16;s18;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22537.inp" -scrdir="/scratch/" chk=000115033.chk nprocshared=4 mem=3GB #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 000115033 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 18 18 19 9 29 11 17 30 7 11 20 6 8 9 7 10 12 13 14 11 15 21 16 22 17 23 18 24 16 25 26 19 19 27 28 1.3838 0.9725 1.2307 1.3611 0.9726 1.4001 1.3744 1.0161 1.4869 1.465 1.3553 1.3989 1.404 1.3988 1.3896 1.3896 1.4971 1.3978 1.087 1.3921 1.0869 1.3948 1.0877 1.3949 1.087 1.392 1.0864 1.0859 1.3949 1.3948 1.0861 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 17 7 7 11 6 6 8 5 5 7 4 4 6 5 5 13 1 1 5 6 6 15 2 2 4 7 7 16 8 8 17 8 8 18 10 10 16 12 12 15 3 3 13 14 14 19 17 17 18 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 30 11 20 20 8 9 9 7 10 10 6 12 12 13 14 14 5 11 11 15 21 21 4 9 9 16 22 22 17 23 23 18 24 24 16 25 25 15 26 26 13 19 19 19 27 27 18 28 28 107.9879 108.9272 123.4633 118.0737 118.463 123.3211 118.7259 117.953 119.6865 122.2152 118.0983 119.6644 119.0425 121.2932 119.6349 119.609 120.7561 124.4453 114.1058 121.4489 120.8045 121.3444 117.851 122.7405 120.2484 117.0111 119.7961 120.8278 119.3761 119.6253 120.4614 119.9133 119.6144 121.1942 119.1914 120.211 119.8464 119.9426 119.7969 120.1069 120.0962 120.0278 119.9733 119.9989 120.011 119.9971 119.9919 119.9943 120.3483 119.6574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 11 11 20 20 7 7 20 20 8 8 9 9 6 6 9 9 6 6 8 8 5 5 10 10 5 5 7 7 4 4 6 6 5 5 14 14 5 5 13 13 1 1 5 5 6 6 21 21 7 7 22 22 8 8 23 23 8 8 24 24 10 10 25 25 3 3 13 13 14 14 27 27 1 1 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 9 9 17 17 7 7 7 7 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 5 11 13 19 6 12 6 12 2 9 2 9 7 10 7 10 13 14 13 14 1 11 1 11 4 12 4 12 15 21 15 21 16 22 16 22 17 23 17 23 18 24 18 24 2 4 2 4 16 25 16 25 15 26 15 26 3 19 3 19 19 27 19 27 12 26 12 26 18 28 18 28 17 28 17 28 179.9859 0.0146 -0.0097 179.9917 -0.0039 -179.994 179.9943 0.0042 179.9773 0.0293 -0.0209 -179.9689 -179.949 0.0242 0.0388 -179.988 90.0041 -90.0029 -89.9838 90.0092 -179.9822 -0.0129 0.0062 179.9755 -0.0309 179.959 179.9948 -0.0153 -179.9558 0.0212 0.0178 179.9949 179.9953 0.0003 0.0054 -179.9896 179.9993 -0.0437 0.0064 179.9634 179.9962 0.0515 -0.0109 -179.9555 0.0028 179.9522 -179.9695 -0.0201 -0.0105 179.9965 -179.9883 0.0186 0.0024 -179.9975 179.9974 -0.0025 -179.9953 0.0033 0.0474 -179.954 0.0058 -179.9807 179.9515 -0.035 0.0002 -179.9999 179.9932 -0.0069 179.9903 -0.0074 -0.0083 179.994 0.0038 -179.9985 179.9903 -0.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8389 LenP2D= 28011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.93D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00595 0.01220 0.01471 0.01669 0.01754 0.01809 0.01850 0.01908 0.01953 0.02010 0.02046 0.02083 0.02108 0.02138 0.02147 0.02154 0.02157 0.02158 0.02161 0.02174 0.02177 0.02188 0.02194 0.02210 0.02899 0.03245 0.04275 0.12636 0.14603 0.15619 0.15969 0.15983 0.15999 0.16012 0.16016 0.16029 0.16164 0.18333 0.20799 0.21943 0.22027 0.22396 0.22805 0.23544 0.23947 0.24189 0.24444 0.25010 0.25657 0.26069 0.27129 0.30873 0.32614 0.34955 0.35027 0.35163 0.35188 0.35225 0.35245 0.35287 0.35490 0.36333 0.38366 0.40642 0.41414 0.42471 0.43061 0.43286 0.44353 0.45084 0.45199 0.45604 0.46202 0.46505 0.46681 0.46982 0.48114 0.49112 0.49648 0.51119 0.52955 0.53699 0.55903 0.64289 RFO step: Lambda=-5.90527756D-07. 1 2 0.00134352 0.00000099 0.00000120 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.62290 1.90336 2.42562 2.65626 1.86970 2.65380 2.61991 1.93596 2.77365 2.82230 2.62666 2.71619 2.69830 2.67978 2.68010 2.68719 2.78415 2.65318 2.06617 2.65407 2.07280 2.66943 2.07152 2.66997 2.06830 2.68382 2.06882 2.06917 2.67161 2.66386 2.06995 2.06704 1.84398 1.93458 2.16977 2.08499 2.02822 2.12585 2.05206 2.10518 2.09033 2.15004 2.04227 2.07498 2.08951 2.11860 2.09963 2.10712 2.07599 2.15859 1.96996 2.15379 2.12183 2.07198 2.08921 2.15622 2.10430 2.02239 2.09312 2.08794 2.10208 2.09781 2.08423 2.10099 2.09771 2.09077 2.09408 2.09909 2.09078 2.09330 2.09058 2.09283 2.09968 2.13591 2.03659 2.11068 2.11070 2.08864 2.08382 2.07336 2.08125 2.12851 -3.07045 0.02820 0.04636 -3.09199 0.03569 -3.09208 -3.12902 0.02639 3.12818 -0.03843 0.00902 3.12560 3.05142 -0.12695 -0.07553 3.02928 2.30109 -0.87293 -0.85559 2.25357 -3.11452 0.07448 0.04154 -3.05265 0.02349 -3.13216 -3.08355 0.04398 -3.14073 -0.01821 -0.03497 3.08754 3.10652 -0.02520 -0.02090 3.13057 3.12406 0.00100 0.01432 -3.10874 -3.11885 -0.01508 -0.00926 3.09452 -0.00099 -3.11837 3.09779 -0.01959 0.00297 3.13771 -3.11937 0.01537 -0.01278 -3.13986 3.11886 -0.00822 3.13894 -0.00603 -0.02137 3.11684 -0.00427 3.12946 -3.10797 0.02576 0.02179 -3.13437 -3.11294 0.01408 3.13094 0.00140 -0.00746 -3.13700 0.01259 -3.14140 -3.12115 0.00804 -0.00012 0.00006 -0.00008 0.00012 0.00008 0.00005 -0.00006 0.00000 -0.00002 -0.00005 -0.00003 -0.00008 0.00000 -0.00003 -0.00002 -0.00008 0.00005 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00005 0.00001 -0.00001 -0.00003 -0.00017 0.00006 -0.00003 0.00002 0.00000 -0.00019 0.00001 0.00018 0.00004 -0.00012 0.00008 -0.00002 0.00005 -0.00003 0.00010 -0.00016 0.00005 0.00003 0.00002 -0.00005 -0.00004 -0.00002 0.00006 -0.00007 0.00002 0.00005 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00005 0.00004 0.00007 0.00001 0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00003 0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00013 0.00024 0.00002 0.00004 -0.00004 -0.00005 -0.00016 -0.00007 -0.00011 -0.00009 0.00000 0.00004 0.00002 -0.00018 -0.00016 -0.00005 0.00005 0.00003 -0.00002 -0.00003 0.00001 0.00009 0.00001 0.00005 -0.00002 -0.00002 0.00008 0.00000 -0.00002 -0.00005 -0.00005 0.00012 -0.00003 0.00016 -0.00013 -0.00011 0.00015 -0.00003 0.00003 -0.00021 0.00019 -0.00010 0.00024 -0.00014 0.00000 -0.00013 0.00013 -0.00008 0.00025 -0.00017 -0.00006 -0.00003 0.00009 -0.00002 -0.00010 0.00013 0.00003 -0.00008 0.00005 -0.00011 -0.00003 0.00014 0.00001 0.00000 0.00000 -0.00004 0.00006 -0.00002 0.00004 0.00006 -0.00009 -0.00004 0.00001 0.00002 -0.00008 -0.00003 0.00011 0.00003 -0.00009 0.00006 0.00038 0.00034 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0.00031 0.00014 0.00010 -0.00015 -0.00001 0.00023 -0.00011 -0.00003 -0.00014 0.00014 -0.00004 0.00004 -0.00012 0.00004 -0.00005 -0.00002 -0.00006 -0.00002 -0.00006 -0.00005 0.00010 0.00004 0.00006 -0.00004 -0.00003 0.00013 0.00000 -0.00001 -0.00009 -0.00090 0.00022 -0.00010 0.00019 -0.00008 -0.00026 -0.00008 0.00032 0.00013 -0.00025 0.00013 -0.00006 0.00012 -0.00007 0.00033 -0.00037 0.00004 0.00017 -0.00006 -0.00013 -0.00006 -0.00013 0.00020 -0.00019 -0.00004 0.00023 0.00001 -0.00011 0.00010 -0.00010 -0.00010 0.00021 0.00009 -0.00006 -0.00001 -0.00008 0.00012 -0.00004 0.00009 -0.00001 -0.00008 -0.00002 -0.00006 0.00009 -0.00011 -0.00011 0.00022 -0.00002 -0.00018 0.00020 0.00020 -0.00018 -0.00311 -0.00302 0.00030 0.00038 0.00083 0.00091 -0.00019 -0.00002 -0.00070 -0.00054 -0.00095 -0.00050 0.00024 0.00069 0.00173 0.00197 0.00050 0.00074 -0.00038 0.00004 0.00080 0.00122 -0.00041 -0.00049 -0.00083 -0.00091 0.00021 0.00059 0.00065 0.00104 0.00054 0.00042 0.00062 0.00050 0.00009 -0.00022 -0.00013 -0.00045 0.00003 0.00082 0.00027 0.00106 0.00037 0.00022 0.00000 -0.00016 -0.00011 -0.00019 -0.00049 -0.00058 -0.00004 0.00003 0.00008 0.00014 0.00004 -0.00006 0.00036 0.00026 -0.00022 0.00001 -0.00101 -0.00078 -0.00022 -0.00028 -0.00013 -0.00019 0.00002 -0.00011 0.00011 -0.00002 0.00002 0.00015 -0.00020 -0.00007 2.62269 1.90362 2.42558 2.65657 1.86984 2.65390 2.61976 1.93594 2.77388 2.82219 2.62663 2.71605 2.69843 2.67974 2.68013 2.68707 2.78419 2.65314 2.06616 2.65401 2.07278 2.66938 2.07147 2.67007 2.06834 2.68388 2.06877 2.06914 2.67174 2.66386 2.06994 2.06695 1.84308 1.93481 2.16967 2.08517 2.02814 2.12559 2.05198 2.10550 2.09046 2.14979 2.04240 2.07493 2.08963 2.11854 2.09996 2.10674 2.07604 2.15876 1.96990 2.15366 2.12177 2.07185 2.08942 2.15603 2.10426 2.02262 2.09313 2.08782 2.10219 2.09771 2.08413 2.10120 2.09780 2.09071 2.09408 2.09901 2.09090 2.09326 2.09067 2.09282 2.09960 2.13588 2.03653 2.11077 2.11059 2.08853 2.08404 2.07334 2.08107 2.12871 -3.07024 0.02801 0.04325 -3.09501 0.03600 -3.09169 -3.12819 0.02730 3.12799 -0.03845 0.00832 3.12507 3.05047 -0.12745 -0.07529 3.02998 2.30281 -0.87097 -0.85510 2.25431 -3.11490 0.07452 0.04234 -3.05142 0.02308 -3.13265 -3.08438 0.04307 -3.14052 -0.01762 -0.03432 3.08858 3.10705 -0.02478 -0.02028 3.13107 3.12415 0.00078 0.01418 -3.10919 -3.11883 -0.01426 -0.00899 3.09558 -0.00062 -3.11816 3.09778 -0.01975 0.00286 3.13751 -3.11986 0.01479 -0.01281 -3.13983 3.11894 -0.00808 3.13898 -0.00609 -0.02101 3.11710 -0.00448 3.12947 -3.10898 0.02497 0.02157 -3.13466 -3.11308 0.01388 3.13096 0.00129 -0.00735 -3.13702 0.01262 -3.14124 -3.12135 0.00797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000044 0.005122 0.001344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.828313e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 18 18 19 9 29 11 17 30 7 11 20 6 8 9 7 10 12 13 14 11 15 21 16 22 17 23 18 24 16 25 26 19 19 27 28 1.388 1.0072 1.2836 1.4056 0.9894 1.4043 1.3864 1.0245 1.4678 1.4935 1.39 1.4373 1.4279 1.4181 1.4182 1.422 1.4733 1.404 1.0934 1.4045 1.0969 1.4126 1.0962 1.4129 1.0945 1.4202 1.0948 1.095 1.4138 1.4097 1.0954 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 9 17 7 7 11 6 6 8 5 5 7 4 4 6 5 5 13 1 1 5 6 6 15 2 2 4 7 7 16 8 8 17 8 8 18 10 10 16 12 12 15 3 3 13 14 14 19 17 17 18 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 30 11 20 20 8 9 9 7 10 10 6 12 12 13 14 14 5 11 11 15 21 21 4 9 9 16 22 22 17 23 23 18 24 24 16 25 25 15 26 26 13 19 19 19 27 27 18 28 28 105.6523 110.8434 124.3184 119.4609 116.2083 121.8022 117.5744 120.6181 119.7669 123.1882 117.0133 118.8878 119.7203 121.3871 120.3 120.7288 118.9456 123.6782 112.8704 123.4029 121.5721 118.7157 119.7032 123.5423 120.5677 115.8744 119.927 119.63 120.4405 120.1955 119.4178 120.3781 120.19 119.7924 119.9822 120.2687 119.793 119.9371 119.7816 119.9103 120.3029 122.3784 116.6882 120.9331 120.9341 119.6701 119.3943 118.7947 119.247 121.9546 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 29 29 30 30 11 11 20 20 7 7 20 20 8 8 9 9 6 6 9 9 6 6 8 8 5 5 10 10 5 5 7 7 4 4 6 6 5 5 14 14 5 5 13 13 1 1 5 5 6 6 21 21 7 7 22 22 8 8 23 23 8 8 24 24 10 10 25 25 3 3 13 13 14 14 27 1 1 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 9 9 17 17 7 7 7 7 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 5 11 13 19 6 12 6 12 2 9 2 9 7 10 7 10 13 14 13 14 1 11 1 11 4 12 4 12 15 21 15 21 16 22 16 22 17 23 17 23 18 24 18 24 2 4 2 4 16 25 16 25 15 26 15 26 3 19 3 19 19 27 19 27 12 26 12 26 18 28 18 28 17 28 17 -175.9237 1.6155 2.6561 -177.1579 2.0451 -177.163 -179.2796 1.5123 179.2314 -2.2017 0.517 179.0839 174.8335 -7.2739 -4.3273 173.5652 131.8426 -50.0153 -49.0218 129.1203 -178.4487 4.2675 2.38 -174.9038 1.3459 -179.4597 -176.6745 2.5199 -179.9505 -1.0433 -2.0039 176.9033 177.9903 -1.4439 -1.1975 179.3683 178.9952 0.0573 0.8202 -178.1176 -178.6972 -0.8641 -0.5303 177.3028 -0.0568 -178.6696 177.4901 -1.1227 0.1699 179.7774 -178.7266 0.8808 -0.732 -179.9006 178.6976 -0.471 179.8482 -0.3456 -1.2242 178.582 -0.2445 179.3047 -178.0735 1.4757 1.2483 -179.5864 -178.3586 0.8067 179.3894 0.0801 -0.4274 -179.7367 0.7216 -179.9888 -178.8288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:15,16,18,14,19,10,12,13,8,17,6,7,5,9,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30OO1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s6;s2s4s9;s7;s8;s8;s10;s12s15;s3s13;s14;s17s18;s4;s10;s12;s13;s14;s15;s16;s18;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.689681 0.000000 5.421256 7.691377 0.000000 3.661314 2.287663 7.448323 0.000000 2.423439 3.591870 4.854973 2.829240 0.000000 3.757049 4.081790 5.717476 2.419900 1.486886 0.000000 4.209422 3.572344 6.964770 1.400070 2.495629 1.398935 0.000000 2.828814 4.786518 3.650767 4.293590 1.465007 2.598131 3.854643 0.000000 1.383757 2.369039 5.547789 2.449364 1.355277 2.446353 2.831215 2.417522 0.000000 4.949736 5.484606 5.654454 3.688812 2.531389 1.404021 2.403841 3.040360 3.739032 0.000000 2.418328 1.230723 6.911623 1.374424 2.489036 2.851125 2.443636 3.818548 1.497105 4.253897 0.000000 5.606701 4.699684 7.963982 2.412144 3.791564 2.438572 1.398835 5.035145 4.229888 2.787123 3.696396 0.000000 3.454933 5.526191 2.387072 5.124559 2.467914 3.437635 4.673470 1.389624 3.265117 3.676035 4.631424 5.782251 0.000000 3.455179 5.526508 4.150892 5.124824 2.467610 3.437281 4.673610 1.389649 3.264980 3.675450 4.631450 5.782656 2.416037 0.000000 6.180305 6.277813 6.842713 4.178878 3.811451 2.436206 2.778917 4.438059 4.882438 1.397777 5.077712 2.408628 5.005812 5.005746 0.000000 6.455740 5.952733 7.908719 3.686360 4.303854 2.817238 2.414515 5.268616 5.080190 2.418602 4.856538 1.392076 5.918120 5.918442 1.392021 0.000000 4.457464 6.780405 1.361057 6.488236 3.746918 4.695184 5.996956 2.406853 4.514641 4.703051 5.944725 7.056263 1.394841 2.789834 5.990429 7.051414 0.000000 4.457649 6.780664 3.658299 6.488412 3.746648 4.694846 5.997007 2.406752 4.514512 4.702488 5.944727 7.056532 2.789623 1.394854 5.990273 7.051603 2.415934 0.000000 4.882320 7.327663 2.386495 7.072303 4.244217 5.211275 6.559391 2.779210 5.024222 5.139938 6.502751 7.613910 2.416000 2.416071 6.426349 7.554686 1.394931 1.394830 0.000000 4.474793 2.528310 8.416842 1.016141 3.845380 3.327074 2.081291 5.309678 3.377086 4.482672 2.062233 2.578088 6.116559 6.117038 4.734543 3.964315 7.488745 7.489110 8.088249 0.000000 5.142819 6.150215 4.917343 4.589893 2.781732 2.177325 3.403590 2.722463 4.122315 1.087036 4.935371 3.873496 3.193742 3.192678 2.134270 3.387440 3.974267 3.973280 4.311413 5.454854 0.000000 6.199145 4.822415 8.941263 2.651477 4.661999 3.424477 2.167095 5.990609 4.866905 3.873983 4.025417 1.086881 6.742145 6.742768 3.390138 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13226 0.85946 0.94906 0.88597 1.17498 1.00215 1.29504 0.39090 0.19665 0.50835 1.13242 0.85927 0.96476 0.85797 1.28613 1.06681 1.06002 0.43234 0.21850 0.39040 1.13223 0.85949 0.94726 0.88153 1.18873 1.30883 0.98807 0.40062 0.51677 0.18946 1.15911 0.83109 0.82691 0.73967 1.00109 0.98664 1.15436 0.18864 0.05335 0.45482 1.17425 0.81375 0.74568 0.43865 0.91783 0.91415 0.80491 -0.15280 -0.04705 0.28264 1.17427 0.81378 0.74919 0.44427 0.89802 0.92906 0.81092 -0.19607 -0.08881 0.21767 1.17428 0.81382 0.76100 0.30856 0.96094 0.83065 0.82339 -0.11636 -0.02907 0.18687 1.17427 0.81378 0.75449 0.41210 0.90674 0.79617 0.93684 -0.18218 0.19698 -0.22993 1.17435 0.81381 0.76122 0.40752 0.84213 0.88549 0.83610 0.09526 -0.03007 0.21073 1.17433 0.81394 0.75151 0.57393 0.95630 0.91874 0.75929 0.17297 0.03692 0.23068 1.17437 0.81397 0.78705 0.18855 0.90918 0.86409 0.77896 0.25827 0.08754 0.17109 1.17428 0.81406 0.74600 0.53183 0.92647 0.92772 0.80087 0.14717 0.08854 0.25793 1.17425 0.81395 0.74224 0.55292 0.90761 0.82808 0.93417 0.10918 0.26240 0.27371 1.17431 0.81399 0.74905 0.53706 0.92171 0.79486 0.93042 0.11006 0.23532 0.15969 1.17435 0.81410 0.75204 0.52194 0.91804 0.94658 0.76918 -0.02970 0.16054 0.24639 1.17437 0.81410 0.75535 0.52643 0.93869 0.93021 0.75865 0.05925 0.04001 0.23419 1.17438 0.81398 0.77814 0.26252 0.90161 0.81386 0.85111 -0.00951 0.17809 -0.09518 1.17439 0.81410 0.75708 0.50344 0.92039 0.75936 0.94156 -0.01806 0.22776 0.10704 1.17430 0.81411 0.74808 0.54308 0.94240 0.80379 0.90535 0.16485 0.24439 0.04716 0.49184 0.17510 0.51677 0.22434 0.51887 0.24588 0.51766 0.24466 0.51855 0.23026 0.51952 0.24451 0.51960 0.24272 0.52006 0.24512 0.51516 0.23027 0.47840 0.13965 0.49338 0.15155 2.5377 -2.8747 0.7168 3.9010 -103.3999 -115.1080 -101.6289 -5.7079 1.9688 0.2628 3.3124 -8.3957 5.0834 -5.7079 1.9688 0.2628 112.4391 -42.4320 13.9109 -7.1575 -17.9623 -15.5509 -31.9793 7.7152 -2.2484 -6.7796 -4101.5081 -1847.9809 -421.4368 -48.2004 181.6058 -189.3808 -8.8090 -52.9716 -7.1253 -1102.6248 -768.6474 -428.4736 23.2484 -10.2243 25.4615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:15,16,18,14,19,10,12,13,8,17,6,7,5,9,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30OO1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s6;s2s4s9;s7;s8;s8;s10;s12s15;s3s13;s14;s17s18;s4;s10;s12;s13;s14;s15;s16;s18;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.671165 0.000000 4.890218 7.454219 0.000000 3.637845 2.352930 7.641847 0.000000 2.449109 3.672863 4.995045 2.844970 0.000000 3.753850 4.166179 6.157736 2.447114 1.467752 0.000000 4.208563 3.648063 7.406554 1.404329 2.512975 1.437346 0.000000 2.923639 4.898467 3.756153 4.336077 1.493497 2.587515 3.890212 0.000000 1.387978 2.396181 5.409883 2.423943 1.389969 2.444393 2.826364 2.505420 0.000000 4.985565 5.589666 6.377865 3.727539 2.547065 1.427877 2.443183 3.041340 3.773609 0.000000 2.384662 1.283581 6.833331 1.386398 2.521393 2.882896 2.467711 3.884018 1.473306 4.306253 0.000000 5.624536 4.792698 8.594826 2.440833 3.822314 2.489987 1.418077 5.075319 4.243932 2.825639 3.740462 0.000000 2.971835 5.340740 2.469384 5.222625 2.525725 3.740160 4.960118 1.418246 3.085114 4.185786 4.528732 6.189194 0.000000 4.093856 5.969719 4.221703 5.180891 2.534359 3.170514 4.520774 1.421997 3.652865 3.162264 4.918468 5.505258 2.446553 0.000000 6.214197 6.386356 7.710169 4.221126 3.831167 2.471704 2.817408 4.444015 4.913165 1.404005 5.132531 2.443569 5.572130 4.446836 0.000000 6.486383 6.056127 8.729800 3.722943 4.334751 2.867489 2.443512 5.298423 5.106339 2.449164 4.908753 1.404474 6.445972 5.474981 1.420215 0.000000 4.158550 6.671115 1.405630 6.596580 3.822163 4.943594 6.252494 2.454001 4.439889 5.131342 5.902851 7.418491 1.412604 2.817089 6.486584 7.520231 0.000000 5.015212 7.180113 3.691420 6.564258 3.828730 4.532953 5.913899 2.457434 4.848531 4.346497 6.204486 6.864298 2.818990 1.412888 5.560585 6.715504 2.430160 0.000000 5.060053 7.499150 2.399908 7.185624 4.346016 5.279419 6.668578 2.852676 5.183513 5.210485 6.635929 7.723085 2.459124 2.455815 6.493028 7.649328 1.413755 1.409653 0.000000 4.435759 2.552553 8.624241 1.024464 3.869014 3.376057 2.106381 5.359284 3.346324 4.545368 2.055761 2.633354 6.224889 6.175916 4.807398 4.030405 7.606824 7.567407 8.207302 0.000000 5.156445 6.228441 5.665918 4.613400 2.769843 2.175890 3.435540 2.683453 4.137501 1.093372 4.963834 3.918663 3.711531 2.556626 2.165177 3.438036 4.419713 3.518016 4.351871 5.503413 0.000000 6.202135 4.894937 9.536171 2.670026 4.691983 3.477465 2.179934 6.034915 4.868344 3.922441 4.055794 1.096877 7.112731 6.517770 3.442378 2.176394 8.390093 7.897252 8.747316 2.420533 5.015374 0.000000 2.585014 4.874829 2.730469 5.041808 2.730762 3.973494 4.991645 2.177226 2.885521 4.625526 4.214196 6.267041 1.096199 3.439580 5.962894 6.680012 2.182490 3.914950 3.451633 5.986563 4.328184 7.099568 0.000000 4.554026 6.033483 5.315427 4.969980 2.749357 2.975752 4.194039 2.183253 3.889538 2.849207 4.931521 5.017391 3.439727 1.094497 3.955324 4.918179 3.911095 2.177096 3.443621 5.900962 2.438778 6.009468 4.345497 0.000000 7.141764 7.465400 8.089022 5.315472 4.712056 3.458345 3.912032 5.081470 5.889470 2.167299 6.203668 3.434473 6.147481 4.882525 1.094771 2.183435 6.890265 5.802564 6.748780 5.886291 2.489777 4.346926 6.625367 4.386751 0.000000 7.557036 6.958449 9.755726 4.606744 5.429659 3.962419 3.436393 6.369052 6.172407 3.441105 5.872054 2.169133 7.511070 6.472115 2.187516 1.094955 8.552659 7.666017 8.632510 4.738835 4.341757 2.506206 7.745424 5.859888 2.519080 0.000000 5.976043 8.044036 4.566171 7.313759 4.706558 5.234160 6.579843 3.447596 5.760967 4.874482 7.051104 7.406493 3.914274 2.174456 5.935409 7.129085 3.423120 1.095369 2.168569 8.289135 4.022195 8.440783 5.010120 2.502177 6.037733 8.002935 0.000000 6.030294 8.533900 2.597050 8.278811 5.439531 6.352371 7.751136 3.946260 6.247619 6.198085 7.707441 8.777591 3.441476 3.456881 7.429675 8.639063 2.169386 2.194469 1.093829 9.300143 5.276486 9.813064 4.342969 4.360139 7.588780 9.592931 2.526333 0.000000 1.007213 2.041663 5.752140 3.645741 3.228599 4.360445 4.516384 3.900896 1.922319 5.693318 2.265954 5.892433 3.956969 5.039124 6.824238 6.912573 5.120470 5.988870 6.041186 4.257480 5.990471 6.308956 3.459277 5.406189 7.810624 7.945263 6.922253 6.989492 0.000000 4.552605 7.036114 0.989401 7.405382 4.957995 6.164564 7.302446 3.937511 5.174202 6.534741 6.520293 8.528349 2.528884 4.691801 7.864332 8.777291 1.986051 4.411537 3.241648 8.346956 5.942929 9.409972 2.365959 5.772001 8.326701 9.813586 5.369776 3.568688 5.328150 0.000000 0.5815882 0.2754570 0.2000048 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8358 LenP2D= 27795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.11D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -857.208985319253 -857.161311750436 0.047673568818 -857.429643987001 -0.268332236566 -857.473949363294 -0.044305376292 -857.539330094942 -0.065380731648 -857.545495175469 -0.006165080527 -857.547147484127 -0.001652308658 -857.547294729620 -0.000147245493 -857.547317229544 -0.000022499924 -857.547252349790 0.000064879754 -857.547252241932 0.000000107858 -857.547252646354 -0.000000404422 -857.547252716501 -0.000000070148 -857.547252754272 -0.000000037771 -857.547252755912 -0.000000001639 -857.547252756017 -0.000000000105 -857.547252756008 0.000000000009 -857.547252756 17 8.545530040474e+02 -4.670673644125e+03 1.623810147375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.98390195e-01 -1.13101353e+00 2.82012295e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013888553 -0.022137011 -0.001704951 0.014970775 0.066324262 0.003584520 -0.028210882 -0.006706187 0.012521691 -0.004526645 -0.012884686 -0.000844478 0.015941871 -0.017672475 0.001510604 -0.035779813 0.015189272 -0.002659798 0.018301993 0.011303355 0.001910547 0.010692008 -0.006169883 0.001368336 0.024046282 0.017315190 0.002655806 -0.004567777 -0.012822215 -0.000693765 -0.023444618 -0.039931537 -0.003582172 0.009458355 -0.003118393 0.000742172 0.002041234 -0.000774789 0.006467097 -0.000124111 -0.000761738 -0.018593017 -0.013585172 -0.008398910 -0.001428334 0.014057131 -0.003192578 0.001190044 0.009621291 0.002807193 -0.012035584 -0.003859793 -0.000579534 -0.003847922 -0.017248786 -0.003927801 -0.005857032 0.004825743 0.005626611 0.000591609 -0.006592376 0.003138621 -0.000627116 0.005850367 0.003900412 0.000634411 0.004374848 0.001111134 0.005986679 0.005230503 0.001423640 -0.002427940 -0.001764665 -0.005525048 -0.000367417 0.005092236 -0.003757232 0.000328542 -0.003354403 -0.000548183 -0.005080566 -0.005678179 -0.001244612 0.002553573 0.014337758 0.021018335 0.001860612 0.003783376 0.000994786 0.015843851 0.066324262 0.013056473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.565298287799 -857.565353872478 -0.000055584679 -857.565351431401 0.000002441077 -857.565354465800 -0.000003034399 -857.565354484994 -0.000000019194 -857.565354549778 -0.000000064784 -857.565354554589 -0.000000004811 -857.565354554989 -0.000000000401 -857.565354554979 0.000000000010 -857.565354555021 -0.000000000042 -857.565354555 10 8.534399346574e+02 -4.637832024110e+03 1.608040725685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797940 -18.793889 -18.754025 -14.068938 -10.019125 -9.982033 -9.975369 -9.971272 -9.941085 -9.940730 -9.928966 -9.926826 -9.923882 -9.918459 -9.917397 -9.912645 -9.910965 -9.907680 -9.906832 -0.993706 -0.971730 -0.954020 -0.894161 -0.797188 -0.783005 -0.752079 -0.695336 -0.691082 -0.682141 -0.675768 -0.613134 -0.591865 -0.577070 -0.567876 -0.543774 -0.523279 -0.506785 -0.493932 -0.485842 -0.455574 -0.448528 -0.435832 -0.421434 -0.412655 -0.406518 -0.396932 -0.394398 -0.383407 -0.371153 -0.358824 -0.354821 -0.342974 -0.335610 -0.334801 -0.328212 -0.322198 -0.315659 -0.297307 -0.295020 -0.283901 -0.269503 -0.237247 -0.231817 -0.217255 -0.203041 -0.192698 -0.091036 -0.052159 -0.050337 -0.034145 -0.020526 0.032072 0.040435 0.044730 0.055458 0.084321 0.092280 0.096947 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57.409292 57.403839 57.404724 57.407283 57.403416 57.402750 57.398502 57.400541 57.400965 57.399924 57.393201 57.385833 57.378972 80.072527 105.845536 105.845248 105.841881 8.534399346574D+02 PT7386.500S 2017-08-22T06:10:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.394825 -0.268633 -0.412992 -0.395666 0.107994 0.247701 0.285927 0.420735 0.003458 -0.388610 -0.033072 -0.414879 -0.598497 -0.426469 -0.273468 -0.231261 0.331006 -0.187064 -0.387509 0.333058 0.258888 0.235251 0.237682 0.251193 0.235963 0.237678 0.234820 0.254569 0.381956 0.355067 0.00000 -9.98203 -9.97537 -9.97127 -9.94108 -9.94073 -9.92897 -9.92683 -9.92388 -9.91846 -9.91740 -9.91264 -9.91096 -9.90768 -9.90683 -0.99371 -0.97173 -0.95402 -0.89416 -0.79719 -0.78301 -0.75208 -0.69534 -0.69108 -0.68214 -0.67577 -0.61313 -0.59187 -0.57707 -0.56788 -0.54377 -0.52328 -0.50679 -0.49393 -0.48584 -0.45557 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171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79794 -18.79389 -18.75403 -14.06894 -10.01912 -9.98203 -9.97537 -9.97127 -9.94108 -9.94073 -9.92897 -9.92683 -9.92388 -9.91846 -9.91740 -9.91264 -9.91096 -9.90768 -9.90683 -0.99371 -0.97173 -0.95402 -0.89416 -0.79719 -0.78301 -0.75208 -0.69534 -0.69108 -0.68214 -0.67577 -0.61313 -0.59187 -0.57707 -0.56788 -0.54377 -0.52328 -0.50679 -0.49393 -0.48584 -0.45557 -0.44853 -0.43583 -0.42143 -0.41266 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1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13231 0.85941 0.94947 0.90135 1.16589 1.00914 1.27807 0.39016 0.22713 0.50056 1.13252 0.85919 0.96837 0.88156 1.27788 1.02450 1.06930 0.44815 0.24325 0.40224 1.13231 0.85944 0.94864 0.89934 1.15514 1.23420 1.06470 0.40860 0.44880 0.28693 1.15914 0.83109 0.82673 0.74934 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0.05967 0.04084 0.23626 1.17447 0.81399 0.77474 0.31907 0.86077 0.83019 0.83495 -0.00725 0.12911 -0.03012 1.17441 0.81414 0.75516 0.51876 0.91212 0.79564 0.89716 -0.03505 0.22796 0.13790 1.17435 0.81412 0.74985 0.55935 0.94332 0.81092 0.87188 0.15118 0.21211 0.08001 0.48775 0.17630 0.51404 0.21508 0.51411 0.25494 0.51173 0.24076 0.51599 0.21928 0.51537 0.25210 0.51513 0.25141 0.51587 0.25446 0.51098 0.23412 0.45877 0.15477 0.48393 0.15947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.413497 -0.306971 -0.438107 -0.400568 0.164918 0.220427 0.275008 0.401068 0.010204 -0.374241 -0.030742 -0.394921 -0.540177 -0.448469 -0.274315 -0.228035 0.300076 -0.198204 -0.367102 0.335957 0.270874 0.230957 0.247511 0.264729 0.232525 0.233460 0.229668 0.254898 0.386464 0.356608 0.00000 9.57113915e-01 -1.09403086e+00 -1.95677335e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4327 -2.7807 -0.0497 3.6950 -101.7760 -113.5406 -105.3373 -6.9488 -2.3030 4.9618 5.1087 -6.6560 1.5473 -6.9488 -2.3030 4.9618 123.0034 -48.2062 2.0441 -17.5207 -19.3923 -15.5674 -31.4865 9.8907 -16.3832 -23.8968 -4407.2480 -1909.8258 -443.3315 43.5659 130.7242 -137.9659 -240.2923 2.2828 -214.6168 -1097.8944 -803.1512 -408.1501 -9.0107 -36.6435 9.3142 0 -857.5653546 4.817E-9 4.692E-5 3.7981612,-4.948551,1.1503898,-5.1662487,-1.7121966,3.6889704 C01 [X(C15H11N1O3)] 0.9571139 -1.0940309 -0.0195677 @ -0.000073729 -0.000131752 -0.000025596 0.000021334 -0.000094632 0.000002614 -0.000077417 0.000045989 -0.000010252 0.000011127 0.000117497 0.000045988 -0.000061662 0.000059185 0.000054362 0.000142785 0.000002644 0.000026878 -0.000043588 -0.000056409 -0.000035132 -0.000047303 0.000002840 -0.000020639 -0.000068653 0.000110006 0.000023404 -0.000052627 -0.000045679 -0.000021451 0.000036858 -0.000003039 -0.000048267 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AuxInfo=1/0/N:15,16,18,14,19,10,12,13,8,17,6,7,5,9,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30OO1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s6;s2s4s9;s7;s8;s8;s10;s12s15;s3s13;s14;s17s18;s4;s10;s12;s13;s14;s15;s16;s18;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000115033 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:15,16,18,14,19,10,12,13,8,17,6,7,5,9,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30OO1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s6;s2s4s9;s7;s8;s8;s10;s12s15;s3s13;s14;s17s18;s4;s10;s12;s13;s14;s15;s16;s18;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18262.inp" -scrdir="/scratch/" chk=000115033-Freq.chk nprocshared=8 mem=21GB #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 000115033 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000063 0.023954 0.007268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.013056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1318.7860040028 212 500 212 66 66 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:15,16,18,14,19,10,12,13,8,17,6,7,5,9,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30OO1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s6;s2s4s9;s7;s8;s8;s10;s12s15;s3s13;s14;s17s18;s4;s10;s12;s13;s14;s15;s16;s18;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.671165 0.000000 4.890219 7.454220 0.000000 3.637845 2.352929 7.641848 0.000000 2.449110 3.672863 4.995045 2.844970 0.000000 3.753851 4.166179 6.157736 2.447114 1.467751 0.000000 4.208563 3.648063 7.406555 1.404329 2.512974 1.437346 0.000000 2.923640 4.898467 3.756154 4.336077 1.493497 2.587514 3.890211 0.000000 1.387978 2.396181 5.409884 2.423943 1.389969 2.444393 2.826364 2.505420 0.000000 4.985565 5.589666 6.377865 3.727539 2.547064 1.427877 2.443182 3.041340 3.773609 0.000000 2.384662 1.283581 6.833332 1.386399 2.521394 2.882897 2.467712 3.884019 1.473306 4.306253 0.000000 5.624536 4.792698 8.594826 2.440833 3.822314 2.489987 1.418078 5.075318 4.243932 2.825639 3.740462 0.000000 2.971836 5.340740 2.469385 5.222624 2.525724 3.740160 4.960118 1.418246 3.085114 4.185786 4.528732 6.189194 0.000000 4.093856 5.969719 4.221704 5.180891 2.534360 3.170514 4.520774 1.421998 3.652866 3.162264 4.918469 5.505258 2.446554 0.000000 6.214197 6.386356 7.710169 4.221126 3.831167 2.471704 2.817408 4.444015 4.913165 1.404004 5.132531 2.443569 5.572130 4.446835 0.000000 6.486383 6.056126 8.729800 3.722943 4.334750 2.867489 2.443511 5.298423 5.106339 2.449164 4.908753 1.404474 6.445972 5.474981 1.420216 0.000000 4.158550 6.671114 1.405631 6.596579 3.822163 4.943593 6.252494 2.454001 4.439888 5.131342 5.902850 7.418491 1.412603 2.817089 6.486583 7.520230 0.000000 5.015212 7.180113 3.691420 6.564257 3.828730 4.532953 5.913899 2.457434 4.848531 4.346497 6.204486 6.864298 2.818990 1.412888 5.560585 6.715503 2.430161 0.000000 5.060054 7.499151 2.399908 7.185624 4.346016 5.279419 6.668578 2.852676 5.183514 5.210485 6.635930 7.723085 2.459125 2.455816 6.493028 7.649329 1.413756 1.409654 0.000000 4.435759 2.552553 8.624242 1.024464 3.869015 3.376058 2.106382 5.359285 3.346325 4.545369 2.055761 2.633355 6.224889 6.175917 4.807399 4.030405 7.606824 7.567407 8.207303 0.000000 5.156445 6.228441 5.665919 4.613399 2.769842 2.175889 3.435540 2.683453 4.137501 1.093372 4.963834 3.918663 3.711531 2.556626 2.165177 3.438035 4.419713 3.518016 4.351871 5.503413 0.000000 6.202135 4.894937 9.536172 2.670027 4.691983 3.477465 2.179934 6.034915 4.868344 3.922441 4.055794 1.096877 7.112731 6.517770 3.442379 2.176394 8.390093 7.897252 8.747316 2.420533 5.015374 0.000000 2.585014 4.874829 2.730469 5.041808 2.730762 3.973494 4.991644 2.177226 2.885520 4.625526 4.214196 6.267040 1.096199 3.439580 5.962894 6.680012 2.182489 3.914950 3.451633 5.986563 4.328184 7.099568 0.000000 4.554026 6.033482 5.315428 4.969979 2.749357 2.975751 4.194038 2.183253 3.889537 2.849207 4.931521 5.017390 3.439727 1.094497 3.955324 4.918179 3.911095 2.177096 3.443621 5.900962 2.438778 6.009467 4.345496 0.000000 7.141764 7.465400 8.089022 5.315472 4.712055 3.458345 3.912032 5.081470 5.889470 2.167299 6.203668 3.434473 6.147481 4.882524 1.094771 2.183435 6.890264 5.802563 6.748780 5.886292 2.489776 4.346926 6.625366 4.386750 0.000000 7.557037 6.958449 9.755727 4.606744 5.429659 3.962420 3.436394 6.369052 6.172408 3.441106 5.872054 2.169133 7.511070 6.472115 2.187517 1.094956 8.552659 7.666018 8.632511 4.738836 4.341757 2.506206 7.745425 5.859888 2.519081 0.000000 5.976043 8.044036 4.566171 7.313759 4.706558 5.234160 6.579842 3.447595 5.760967 4.874482 7.051104 7.406493 3.914273 2.174456 5.935408 7.129085 3.423120 1.095369 2.168568 8.289136 4.022195 8.440783 5.010119 2.502178 6.037733 8.002936 0.000000 6.030294 8.533900 2.597050 8.278810 5.439531 6.352370 7.751135 3.946260 6.247618 6.198085 7.707441 8.777590 3.441476 3.456881 7.429674 8.639063 2.169386 2.194469 1.093828 9.300143 5.276486 9.813064 4.342969 4.360138 7.588780 9.592931 2.526332 0.000000 1.007213 2.041663 5.752140 3.645740 3.228598 4.360445 4.516384 3.900896 1.922319 5.693317 2.265953 5.892433 3.956969 5.039125 6.824238 6.912572 5.120469 5.988870 6.041187 4.257480 5.990470 6.308955 3.459277 5.406188 7.810623 7.945262 6.922253 6.989492 0.000000 4.552605 7.036114 0.989401 7.405382 4.957995 6.164564 7.302445 3.937512 5.174202 6.534741 6.520293 8.528349 2.528884 4.691801 7.864332 8.777290 1.986050 4.411538 3.241648 8.346956 5.942929 9.409972 2.365960 5.772001 8.326701 9.813587 5.369775 3.568688 5.328150 0.000000 C15H11NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:15,16,18,14,19,10,12,13,8,17,6,7,5,9,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30OO1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s6;s2s4s9;s7;s8;s8;s10;s12s15;s3s13;s14;s17s18;s4;s10;s12;s13;s14;s15;s16;s18;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5815881 0.2754570 0.2000048 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= 9316 NPrTT= 48637 LenC2= 8358 LenP2D= 27795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.11D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -857.245047446354 -857.333928878838 -0.088881432484 -857.408091236552 -0.074162357714 -856.802477853139 0.605613383414 -857.521512283823 -0.719034430685 -857.558718946742 -0.037206662918 -857.564434181217 -0.005715234475 -857.565261268863 -0.000827087646 -857.565300380180 -0.000039111317 -857.565313273324 -0.000012893144 -857.565372635148 -0.000059361824 -857.565372114299 0.000000520849 -857.565372941246 -0.000000826948 -857.565373008985 -0.000000067739 -857.565373058117 -0.000000049132 -857.565373059400 -0.000000001283 -857.565373059581 -0.000000000181 -857.565373059577 0.000000000005 -857.565373059582 -0.000000000005 -857.565373060 19 8.534397459429e+02 -4.637831416647e+03 1.608040293642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882781. IVT= 156758 IEndB= 156758 NGot= 2818572288 MDV= 2563521200 LenX= 2563521200 LenY= 2563475815 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735046. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 9.09D+02 2.29D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 2.44D+02 2.21D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 1.29D+00 9.93D-02. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 8.37D-04 2.44D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 2.53D-07 3.71D-05. 19 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 3.13D-11 4.14D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 4.22D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 457 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.815 5.547 225.739 -0.363 -7.699 95.944 455.791 12.380 572.926 -8.832 -21.369 172.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1555S 2017-08-22T06:14:06.000+02:00 -18.79794 -18.79389 -18.75403 -14.06894 -10.01913 -9.98204 -9.97538 -9.97127 -9.94109 -9.94073 -9.92897 -9.92683 -9.92389 -9.91847 -9.91741 -9.91265 -9.91097 -9.90768 -9.90683 -0.99371 -0.97173 -0.95402 -0.89416 -0.79719 -0.78301 -0.75208 -0.69534 -0.69108 -0.68214 -0.67577 -0.61314 -0.59187 -0.57707 -0.56788 -0.54378 -0.52328 -0.50679 -0.49394 -0.48584 -0.45557 -0.44853 -0.43584 -0.42144 -0.41266 -0.40652 -0.39694 -0.39440 -0.38341 -0.37116 -0.35883 -0.35483 -0.34298 -0.33561 -0.33481 -0.32822 -0.32220 -0.31566 -0.29731 -0.29502 -0.28391 -0.26951 -0.23725 -0.23182 -0.21726 -0.20304 -0.19270 -0.09104 -0.05216 -0.05034 -0.03415 -0.02053 0.03207 0.04043 0.04473 0.05545 0.08430 0.09228 0.09694 0.11326 0.11733 0.12462 0.13701 0.14377 0.14766 0.15272 0.15754 0.15980 0.17699 0.18697 0.19130 0.19677 0.20594 0.21157 0.21949 0.22578 0.23340 0.23870 0.25028 0.26612 0.27373 0.27571 0.28275 0.29460 0.29638 0.30292 0.30875 0.32084 0.32643 0.33359 0.33653 0.34367 0.35002 0.36027 0.36253 0.36735 0.37259 0.38524 0.38619 0.38987 0.39144 0.39712 0.40106 0.40552 0.41472 0.41740 0.42622 0.43562 0.43881 0.44627 0.45819 0.47893 0.49144 0.49714 0.51129 0.51782 0.52911 0.53354 0.53985 0.54909 0.56087 0.57584 0.61003 0.61674 0.62399 0.62704 0.63766 0.64775 0.65927 0.66863 0.68524 0.68755 0.70123 0.71784 0.73249 0.76185 0.76578 0.79844 0.82989 0.83581 0.84692 0.85246 0.86365 0.87675 0.90613 0.91372 0.92902 0.94625 0.95245 0.96399 0.97826 0.98036 1.00468 1.01887 1.05083 1.06363 1.09979 1.11405 1.12167 1.13509 1.14357 1.15994 1.18034 1.21692 1.22945 1.27045 1.30443 1.31937 1.41578 1.46572 1.47670 1.69310 1.71891 1.75971 22.23761 22.41947 22.46775 22.53047 22.53957 22.56320 22.57853 22.61943 22.64998 22.66572 22.67126 22.68448 22.75228 22.77533 22.77599 31.47617 41.51758 41.52716 41.55815 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.413475 -0.306983 -0.438097 -0.400477 0.164850 0.220519 0.274793 0.401158 0.010237 -0.374199 -0.030760 -0.394899 -0.540396 -0.448422 -0.274361 -0.227982 0.300120 -0.198264 -0.367045 0.335954 0.270860 0.230961 0.247563 0.264697 0.232547 0.233448 0.229688 0.254894 0.386470 0.356603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C C C C C C C C -0.027006 -0.306983 -0.081494 -0.064523 0.164850 0.220519 0.274793 0.401158 0.010237 -0.103339 -0.030760 -0.163938 -0.292833 -0.183725 -0.041814 0.005466 0.300120 0.031424 -0.112151 0.00000 -1.00570680e+00 -9.96648236e-01 -3.29657248e-01 2.47815115e+02 5.54720258e+00 2.25739049e+02 -3.62740784e-01 -7.69942254e+00 9.59444823e+01 -9.1265 -2.7319 -0.0005 0.0002 0.0004 3.1855 37.8078 64.4497 76.9415 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7825 64.4471 76.9406 114.5305 123.7544 193.2167 209.6384 238.6236 261.3834 291.8055 326.5667 330.3349 356.2579 367.7555 412.8376 425.1173 439.8054 451.1156 464.0504 518.3631 531.5992 559.1828 613.9242 628.6507 642.0417 661.0878 664.2278 691.3311 696.0637 702.9335 735.9727 760.7116 769.5153 782.3582 796.9047 856.4549 864.9361 882.9720 897.0096 915.9566 951.0698 972.4907 973.5787 985.4610 988.8232 1041.1017 1078.5886 1118.9351 1129.1775 1152.0975 1176.0910 1177.9789 1209.7222 1240.1259 1257.4560 1274.8668 1292.4859 1315.3315 1334.4322 1363.0530 1384.3479 1400.6729 1409.6166 1438.4664 1457.1853 1489.7478 1494.0053 1564.7826 1601.7583 1604.4309 1610.2294 1620.6849 1630.5131 3123.4158 3135.7088 3138.3695 3142.7218 3156.9353 3160.9277 3174.6667 3175.9888 3307.0350 3519.3888 3581.0239 5.7073 5.5307 5.3784 5.8812 6.3801 6.4593 5.6601 4.3466 5.2923 4.7032 6.5896 5.9898 5.7630 1.1332 4.2587 7.4951 4.0779 4.6035 3.9697 7.1680 3.9547 4.4717 7.2904 4.5577 4.7106 6.4543 1.1012 2.3851 4.0182 2.1607 2.6145 4.6846 1.3757 5.7854 1.4842 1.6563 1.4669 5.0901 1.5844 3.4460 1.3647 2.6577 1.6272 5.6522 1.3262 2.1211 1.6749 1.8582 2.0335 1.5687 1.0905 1.0927 2.1999 1.8713 2.0826 1.7200 2.5794 1.4286 3.6748 2.7996 4.9626 5.8885 2.6793 2.9077 3.2543 2.7879 2.8103 6.5895 4.9285 5.6416 6.1972 5.6519 7.4206 1.0882 1.0868 1.0919 1.0885 1.0938 1.0941 1.0985 1.0980 1.0630 1.0767 1.0660 0.0048 0.0135 0.0188 0.0455 0.0576 0.1421 0.1466 0.1458 0.2130 0.2360 0.4141 0.3851 0.4309 0.0903 0.4277 0.7981 0.4647 0.5520 0.5037 1.1348 0.6585 0.8238 1.6189 1.0612 1.1441 1.6619 0.2862 0.6716 1.1470 0.6290 0.8344 1.5972 0.4800 2.0864 0.5553 0.7158 0.6466 2.3381 0.7511 1.7034 0.7273 1.4809 0.9087 3.2341 0.7640 1.3546 1.1480 1.3707 1.5276 1.2268 0.8887 0.8933 1.8968 1.6956 1.9401 1.6471 2.5387 1.4562 3.8555 3.0646 5.6034 6.8065 3.1367 3.5448 4.0713 3.6454 3.6958 9.5062 7.4501 8.5565 9.4672 8.7466 11.6236 6.2551 6.2962 6.3363 6.3341 6.4226 6.4408 6.5232 6.5255 6.8493 7.8574 8.0540 0.7669 0.1855 0.5841 0.1197 0.6335 0.5128 0.6946 0.4391 0.7859 8.4697 3.2346 24.2069 1.6196 137.2617 12.7413 1.3369 10.4847 4.5473 2.6276 4.2723 10.1738 2.6221 9.1804 8.7433 2.1292 5.6685 92.3042 31.5694 7.9251 6.0161 23.4295 14.0640 152.5353 27.9993 39.4217 28.5587 2.4252 10.3365 9.1526 37.9394 2.5545 2.1264 1.6964 5.9216 0.3315 2.3199 19.0168 49.0146 99.3670 116.1274 4.5219 0.7905 66.7553 54.4711 13.7927 217.4978 81.7581 24.2644 11.1281 57.2721 6.4372 65.2436 16.0050 55.2990 0.3929 43.7180 15.7607 74.1633 166.6593 174.1914 80.2681 56.5366 57.4640 6.7957 8.1287 7.8703 8.8897 15.4497 9.5942 13.3991 13.2581 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