Gaussian 09 GINC-KIMIK2032 CBGUSER 000208299 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:16,13,17,11,9,14,15,8,12,10,6,4,5,7,3,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:33ONN2C3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s4;s5;s1s8;s9s10;s3s7;s2;s6;s3s14;s12;s1;s8;s8;s9;s9;s11;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32251.inp" -scrdir="/scratch/" chk=000208299.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 14 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 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 4 5 6 6 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 15 16 16 16 17 17 17 10 17 5 7 13 12 15 5 6 8 9 7 14 12 10 18 19 11 20 21 11 22 16 23 24 25 15 26 27 28 29 30 31 32 33 1.3817 1.4468 1.4013 1.4085 1.4658 1.3434 1.3816 1.3986 1.4288 1.4828 1.491 1.4426 1.4105 1.4264 1.5079 1.114 1.114 1.5028 1.1135 1.1135 1.3436 1.0828 1.4942 1.1029 1.106 1.106 1.3842 1.0847 1.0946 1.0971 1.1049 1.0971 1.0973 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 5 5 7 12 5 5 6 2 2 4 4 4 7 2 2 6 4 4 4 10 10 18 5 5 5 11 11 20 1 1 8 9 9 10 3 3 7 2 2 2 23 23 24 6 6 15 3 3 14 12 12 12 28 28 29 1 1 1 31 31 32 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 7 13 13 15 6 8 8 4 9 9 7 14 14 6 12 12 10 18 19 18 19 19 11 20 21 20 21 21 8 11 11 10 22 22 7 16 16 23 24 25 24 25 25 15 26 26 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 118.1376 108.4998 125.9516 125.5486 120.0262 107.8066 123.1919 129.0016 109.2421 125.6602 125.0977 107.0648 133.8961 119.0391 107.3868 133.3152 119.2981 110.3748 110.7638 110.7658 109.6783 109.6793 105.4656 111.4383 110.2572 110.2607 109.0876 109.0892 106.5755 106.5435 126.1874 127.2692 122.6281 114.4887 122.8832 120.1784 117.1993 122.6223 111.296 110.7533 110.7539 107.7945 107.7944 108.32 117.5918 120.3088 122.0995 123.8665 114.2178 121.9157 111.4705 111.0694 111.4704 106.7963 109.0156 106.7962 101.9736 110.2603 110.2609 111.0646 111.0654 111.8051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 10 10 10 7 7 13 13 5 5 13 13 5 5 5 7 7 7 15 15 12 12 6 6 8 8 5 5 8 8 5 5 5 6 6 6 2 2 2 4 4 4 4 4 14 14 4 4 7 7 2 2 6 6 4 4 18 18 19 19 5 5 20 20 21 21 1 1 8 8 3 3 3 7 7 7 6 6 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 17 17 17 5 5 5 5 7 7 7 7 13 13 13 13 13 13 12 12 15 15 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 14 14 14 14 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 15 15 15 15 8 11 31 32 33 4 9 4 9 6 12 6 12 23 24 25 23 24 25 7 16 14 27 2 9 2 9 7 14 7 14 10 18 19 10 18 19 11 20 21 11 20 21 2 12 2 12 15 26 15 26 3 16 3 16 1 11 1 11 1 11 10 22 10 22 10 22 9 22 9 22 28 29 30 28 29 30 3 27 3 27 179.9984 -0.002 -179.9972 61.9733 -61.9664 0.0014 179.995 179.9932 -0.0132 -0.0013 -179.9997 -179.9932 0.0084 0.0095 119.9083 -119.8895 -180.0 -60.1012 60.101 0.0002 -179.9994 0.0 -179.9987 -0.0009 -179.9945 -179.9964 0.01 0.0001 179.9981 179.9952 -0.0068 -0.0017 121.6649 -121.6709 -179.9962 -58.3295 58.3346 179.9941 -58.7138 58.6975 -0.0133 121.2788 -121.3099 0.0008 179.9994 -179.9976 0.0011 -179.9988 0.0009 -0.0009 179.9987 179.9976 -0.0029 -0.0007 179.9989 179.9982 -0.0015 57.6913 -122.3084 -57.6918 122.3085 0.0098 -179.9914 -121.9612 58.0376 121.9863 -58.0149 179.9972 -0.0014 -0.0031 179.9982 -118.9676 -0.0015 118.9645 61.0329 179.999 -61.0351 0.0004 179.999 -179.9992 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8196 LenP2D= 27232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.63D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00803 0.00821 0.00842 0.01072 0.01164 0.01264 0.01300 0.01429 0.01491 0.01573 0.01646 0.01664 0.01676 0.01751 0.01892 0.01934 0.02036 0.02083 0.02170 0.02219 0.04101 0.05117 0.06764 0.06917 0.07064 0.07226 0.07491 0.07585 0.09878 0.09934 0.10042 0.10588 0.10780 0.10905 0.12416 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16037 0.16087 0.16795 0.20241 0.22513 0.22756 0.23716 0.24496 0.24664 0.25000 0.25000 0.25000 0.25061 0.26644 0.29666 0.30986 0.31709 0.32177 0.32186 0.32228 0.32232 0.32887 0.32980 0.33031 0.33086 0.33135 0.33358 0.33978 0.34000 0.34063 0.34261 0.34391 0.34473 0.34683 0.35430 0.35859 0.36245 0.36414 0.38214 0.38575 0.39991 0.42296 0.42465 0.43853 0.44538 0.46654 0.46892 0.50064 0.53826 0.55181 RFO step: Lambda=-4.23147884D-06. 1 2 3 0.00136524 0.00000113 0.00000000 0.00000061 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.66013 2.76556 2.66366 2.66894 2.77280 2.57976 2.60197 2.63143 2.72229 2.84281 2.83928 2.72990 2.68210 2.69223 2.86526 2.09682 2.09687 2.87532 2.10311 2.10308 2.57844 2.07045 2.87087 2.08000 2.08595 2.08589 2.65372 2.06932 2.07050 2.08987 2.08084 2.09012 2.07863 2.09409 2.09407 2.04877 1.88822 2.17515 2.21982 2.09238 1.86871 2.15333 2.26114 1.92047 2.17570 2.18702 1.87730 2.33742 2.06846 1.87008 2.30980 2.10330 1.94046 1.94589 1.94520 1.89396 1.89379 1.84083 1.93676 1.93295 1.93313 1.90949 1.90952 1.83944 1.90757 2.18614 2.18948 2.15932 2.02010 2.10376 2.08688 2.01804 2.17827 1.90478 1.94331 1.94346 1.88699 1.88657 1.89703 2.04849 2.12467 2.11002 2.16685 2.00665 2.10969 1.95820 1.87956 1.95924 1.89164 1.88166 1.89156 1.83873 1.93879 1.93876 1.91921 1.91911 1.90839 3.14125 -0.00039 3.14042 1.06292 -1.06541 0.00011 3.14077 -3.14044 0.00022 0.00010 -3.13968 3.14061 0.00084 -0.00071 2.08099 -2.08198 -3.14106 -1.05936 1.06086 -0.00022 3.14031 -0.00039 -3.14152 -0.00028 -3.14093 3.13995 -0.00070 0.00033 3.14090 -3.13978 0.00079 -0.00157 2.11443 -2.11686 3.13833 -1.02886 1.02304 -3.13792 -1.01360 1.02079 0.00260 2.12692 -2.12188 -0.00026 3.13977 -3.14102 -0.00099 -3.14008 0.00096 0.00040 3.14144 3.14047 0.00006 0.00090 -3.13952 -3.13979 0.00185 0.99726 -2.14429 -0.99464 2.14700 -0.00232 3.13918 -2.14030 1.00119 2.13592 -1.00577 -3.14139 0.00031 0.00015 -3.14134 -2.08003 0.00018 2.08090 1.06043 3.14064 -1.06182 0.00028 3.14139 -3.14076 0.00034 -0.00021 0.00002 0.00006 0.00004 -0.00007 0.00087 -0.00019 -0.00001 -0.00004 0.00017 -0.00005 0.00035 -0.00018 -0.00030 0.00006 0.00000 -0.00002 0.00010 -0.00001 0.00000 -0.00064 -0.00004 0.00003 0.00000 0.00004 0.00004 0.00007 -0.00011 0.00008 -0.00006 -0.00009 -0.00007 -0.00001 -0.00016 -0.00015 -0.00011 0.00001 0.00016 -0.00017 0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00012 -0.00016 -0.00003 0.00008 -0.00005 -0.00007 -0.00011 0.00018 -0.00007 0.00004 0.00003 0.00002 0.00002 -0.00003 0.00018 -0.00010 -0.00010 -0.00002 -0.00001 0.00004 0.00023 -0.00043 0.00020 -0.00013 0.00010 0.00003 -0.00026 0.00000 0.00026 0.00004 0.00002 0.00003 -0.00003 -0.00003 -0.00003 0.00007 0.00007 -0.00014 0.00004 0.00010 -0.00013 0.00005 0.00005 0.00005 -0.00007 -0.00002 -0.00007 0.00013 0.00003 0.00003 -0.00009 -0.00008 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00012 0.00011 0.00009 0.00002 0.00032 -0.00028 -0.00014 0.00008 -0.00017 -0.00006 -0.00002 -0.00021 -0.00032 -0.00008 0.00001 0.00001 -0.00018 -0.00003 -0.00003 -0.00007 -0.00007 0.00006 -0.00001 -0.00001 -0.00001 0.00015 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0.00002 -0.00015 -0.00001 0.00001 -0.00005 0.00006 0.00000 0.00012 0.00029 -0.00005 0.00011 0.00057 0.00064 0.00055 0.00063 0.00053 0.00061 -0.00079 -0.00071 -0.00062 -0.00055 -0.00111 -0.00104 0.00017 0.00008 0.00008 0.00000 0.00039 0.00021 0.00008 0.00023 0.00005 -0.00007 -0.00005 -0.00003 0.00001 0.00004 2.66011 2.76537 2.66398 2.66911 2.77261 2.58196 2.60116 2.63126 2.72235 2.84318 2.83916 2.73076 2.68136 2.69090 2.86531 2.09680 2.09681 2.87537 2.10304 2.10306 2.57721 2.07033 2.87109 2.08000 2.08606 2.08602 2.65418 2.06893 2.07077 2.08964 2.08049 2.08988 2.07858 2.09367 2.09366 2.04822 1.88813 2.17577 2.21928 2.09231 1.86891 2.15347 2.26080 1.92059 2.17602 2.18657 1.87711 2.33815 2.06793 1.87004 2.30866 2.10448 1.93997 1.94605 1.94532 1.89417 1.89397 1.84068 1.93736 1.93239 1.93245 1.90968 1.90971 1.83967 1.90824 2.18458 2.19036 2.15862 2.02098 2.10358 2.08587 2.01720 2.18011 1.90504 1.94336 1.94355 1.88689 1.88645 1.89685 2.04850 2.12584 2.10884 2.16726 2.00759 2.10833 1.95849 1.87914 1.95956 1.89158 1.88155 1.89153 1.83933 1.93908 1.93904 1.91878 1.91869 1.90810 -3.14148 -0.00001 3.14036 1.06288 -1.06546 -0.00028 3.14063 -3.14088 0.00002 0.00040 -3.13954 3.14097 0.00103 -0.00054 2.08123 -2.08188 -3.14095 -1.05919 1.06089 -0.00015 3.14023 -0.00041 -3.14156 0.00004 -3.14086 3.14010 -0.00080 0.00021 3.14083 -3.13973 0.00089 -0.00220 2.11383 -2.11747 3.13750 -1.02966 1.02222 -3.13740 -1.01280 1.02112 0.00341 2.12800 -2.12127 -0.00037 3.13980 -3.14117 -0.00100 -3.14007 0.00090 0.00047 3.14144 3.14060 0.00034 0.00084 -3.13941 -3.13922 0.00249 0.99781 -2.14366 -0.99411 2.14760 -0.00311 3.13846 -2.14093 1.00065 2.13481 -1.00681 -3.14122 0.00039 0.00023 -3.14134 -2.07964 0.00039 2.08099 1.06066 3.14069 -1.06189 0.00023 3.14136 -3.14075 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000865 0.000117 0.006918 0.001365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.020167e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 4 5 6 6 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 15 16 16 16 17 17 17 10 17 5 7 13 12 15 5 6 8 9 7 14 12 10 18 19 11 20 21 11 22 16 23 24 25 15 26 27 28 29 30 31 32 33 1.4077 1.4635 1.4095 1.4123 1.4673 1.3651 1.3769 1.3925 1.4406 1.5044 1.5025 1.4446 1.4193 1.4247 1.5162 1.1096 1.1096 1.5216 1.1129 1.1129 1.3644 1.0956 1.5192 1.1007 1.1038 1.1038 1.4043 1.095 1.0957 1.1059 1.1011 1.106 1.1 1.1081 1.1081 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 5 5 7 12 5 5 6 2 2 4 4 4 7 2 2 6 4 4 4 10 10 18 5 5 5 11 11 20 1 1 8 9 9 10 3 3 7 2 2 2 23 23 24 6 6 15 3 3 14 12 12 12 28 28 29 1 1 1 31 31 32 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 7 13 13 15 6 8 8 4 9 9 7 14 14 6 12 12 10 18 19 18 19 19 11 20 21 20 21 21 8 11 11 10 22 22 7 16 16 23 24 25 24 25 25 15 26 26 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 117.3858 108.1868 124.627 127.1862 119.8847 107.0694 123.3768 129.5538 110.0346 124.6584 125.307 107.5615 133.9242 118.5143 107.1478 132.3416 120.5105 111.1801 111.4915 111.4515 108.5162 108.506 105.472 110.968 110.7499 110.7604 109.4057 109.4073 105.3922 109.2956 125.2564 125.448 123.7198 115.7435 120.5368 119.5695 115.6249 124.8055 109.1357 111.3436 111.3522 108.1166 108.0927 108.6918 117.3698 121.7349 120.8953 124.1511 114.9727 120.8761 112.1963 107.6909 112.256 108.3832 107.8111 108.3786 105.3516 111.0844 111.0829 109.9628 109.9569 109.3428 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 10 10 10 7 7 13 13 5 5 13 13 5 5 5 7 7 7 15 15 12 12 6 6 8 8 5 5 8 8 5 5 5 6 6 6 2 2 2 4 4 4 4 4 14 14 4 4 7 7 2 2 6 6 4 4 18 18 19 19 5 5 20 20 21 21 1 1 8 8 3 3 3 7 7 7 6 6 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 10 10 17 17 17 5 5 5 5 7 7 7 7 13 13 13 13 13 13 12 12 15 15 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 14 14 14 14 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 15 15 15 8 11 31 32 33 4 9 4 9 6 12 6 12 23 24 25 23 24 25 7 16 14 27 2 9 2 9 7 14 7 14 10 18 19 10 18 19 11 20 21 11 20 21 2 12 2 12 15 26 15 26 3 16 3 16 1 11 1 11 1 11 10 22 10 22 10 22 9 22 9 22 28 29 30 28 29 30 3 27 3 -180.0194 -0.0221 179.9326 60.9008 -61.0434 0.0065 179.953 -179.9337 0.0128 0.0055 -179.8903 179.9438 0.048 -0.0405 119.2318 -119.2885 -179.9693 -60.697 60.7827 -0.0123 179.9264 -0.0223 -179.996 -0.0159 -179.9619 179.9059 -0.0401 0.0189 179.9604 -179.8964 0.0451 -0.09 121.1479 -121.2872 179.8131 -58.9491 58.6158 -179.7893 -58.0748 58.4869 0.1491 121.8636 -121.5747 -0.015 179.8956 -179.9671 -0.0564 -179.9135 0.0549 0.023 179.9914 179.9359 0.0032 0.0515 -179.8812 -179.8966 0.1061 57.1386 -122.8587 -56.9889 123.0138 -0.1327 179.8616 -122.6303 57.3641 122.3792 -57.6265 -179.9882 0.0178 0.0087 -179.9854 -119.1769 0.0102 119.227 60.7582 179.9453 -60.8379 0.0163 179.9884 -179.9524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:16,13,17,11,9,14,15,8,12,10,6,4,5,7,3,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:33ONN2C3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s4;s5;s1s8;s9s10;s3s7;s2;s6;s3s14;s12;s1;s8;s8;s9;s9;s11;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.533655 0.000000 7.722490 3.767152 0.000000 3.635025 2.282878 4.209053 0.000000 4.154818 1.401289 4.624703 1.398618 0.000000 4.927420 2.297678 2.809277 1.428843 2.284725 0.000000 5.933729 1.408520 2.401184 2.309195 2.280370 1.442582 0.000000 2.317173 3.703255 5.408650 1.482815 2.534867 2.628139 3.763816 0.000000 3.806274 2.573501 6.100870 2.564645 1.491036 3.729556 3.724608 3.067754 0.000000 1.381706 4.174047 6.654779 2.455470 2.784098 3.849810 4.686326 1.507876 2.498277 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H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13230 0.85936 0.94422 0.89384 0.96824 1.17368 1.30620 0.12000 0.37910 0.47801 1.15914 0.83106 0.81818 0.72885 0.97210 0.96337 1.15873 0.11147 0.06898 0.41553 1.15974 0.83035 0.88703 0.73519 1.15910 0.92560 0.84946 0.28913 -0.10699 0.29634 1.17421 0.81384 0.73818 0.41607 0.90485 0.89504 0.84669 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AuxInfo=1/0/N:16,13,17,11,9,14,15,8,12,10,6,4,5,7,3,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:33ONN2C3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s4;s5;s1s8;s9s10;s3s7;s2;s6;s3s14;s12;s1;s8;s8;s9;s9;s11;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.621692 0.000000 7.848907 3.778720 0.000000 3.719595 2.295801 4.244013 0.000000 4.230113 1.409547 4.640689 1.392492 0.000000 5.029406 2.298843 2.832333 1.440574 2.278578 0.000000 6.035297 1.412341 2.410977 2.327651 2.285656 1.444602 0.000000 2.385600 3.736990 5.468010 1.504353 2.550879 2.664282 3.804105 0.000000 3.868204 2.579344 6.124853 2.571944 1.502484 3.738878 3.736346 3.088619 0.000000 1.407682 4.229180 6.725877 2.492036 2.829391 3.897606 4.743632 1.516229 2.545946 0.000000 2.461849 3.843410 6.985347 2.865919 2.491733 4.283553 4.734554 2.561319 1.521553 1.364449 0.000000 7.398375 2.595167 1.365148 3.679357 3.691749 2.491244 1.424665 5.098201 5.101711 6.141093 6.156839 0.000000 6.701834 1.467302 4.609111 3.705230 2.547599 3.731677 2.579291 5.069741 3.097881 5.295224 4.588069 3.260833 0.000000 5.734760 3.631409 2.457397 2.631807 3.683684 1.419306 2.461478 3.385929 5.111575 4.834054 5.475506 2.845513 4.994985 0.000000 7.125756 4.147076 1.376903 3.822208 4.613843 2.412270 2.754613 4.759682 6.108327 6.168427 6.685609 2.373313 5.287591 1.404286 0.000000 8.618040 3.249471 2.442426 4.931819 4.595943 3.919436 2.609294 6.413369 5.814573 7.289204 7.078218 1.519197 3.224131 4.361388 3.729134 0.000000 1.463471 6.565630 9.159025 4.941551 5.157977 6.326705 7.189765 3.757898 4.395283 2.453269 2.874436 8.592764 7.447822 7.140686 8.517384 9.708876 0.000000 2.607995 4.365278 5.656120 2.171943 3.290296 3.019190 4.261213 1.109588 3.861090 2.144457 3.269077 5.447813 5.721166 3.441984 4.811955 6.818821 4.002383 0.000000 2.606670 4.364253 5.651492 2.171463 3.290628 3.016679 4.258850 1.109613 3.862703 2.144344 3.269788 5.444061 5.720026 3.438058 4.807305 6.814647 4.001140 1.766161 0.000000 4.500617 2.903855 6.528005 3.304785 2.163534 4.343716 4.152893 3.866960 1.112916 3.269643 2.163090 5.427557 3.075031 5.721262 6.628785 5.970173 4.866624 4.773782 4.436367 0.000000 4.499528 2.906557 6.530471 3.303361 2.163657 4.343533 4.154694 3.864485 1.112903 3.268306 2.163102 5.430661 3.080563 5.720992 6.629807 5.975296 4.866729 4.431269 4.773092 1.770488 0.000000 2.741432 4.760582 8.052714 3.961449 3.483992 5.375718 5.761231 3.548261 2.227933 2.140388 1.095632 7.174844 5.297049 6.568894 7.780166 8.009920 2.552493 4.168849 4.169204 2.561661 2.563242 0.000000 6.427834 2.103173 5.637181 3.983330 2.631801 4.370555 3.446620 5.152871 2.593587 5.054989 4.110459 4.311171 1.100691 5.731301 6.200234 4.318698 6.976446 5.857835 5.857539 2.398399 2.404926 4.636387 0.000000 7.382728 2.133169 4.639968 4.319978 3.270468 4.178825 2.933208 5.704435 3.845418 5.988477 5.306631 3.311264 1.103836 5.328658 5.455080 2.996980 8.137998 6.446770 6.194647 3.565194 3.991096 5.998356 1.784818 0.000000 7.386074 2.133253 4.641829 4.320878 3.270858 4.179734 2.933842 5.706068 3.845910 5.991059 5.308972 3.312877 1.103806 5.329977 5.456736 2.999768 8.141993 6.197761 6.446811 3.985345 3.570628 6.001325 1.784524 1.793821 0.000000 5.418669 4.500731 3.439147 2.996504 4.269064 2.201934 3.471562 3.245978 5.568411 4.761667 5.642408 3.939590 5.924135 1.095037 2.179518 5.453778 6.872926 3.100608 3.096664 6.234735 6.233546 6.705906 6.564358 6.300720 6.302126 0.000000 7.847225 5.242740 2.090498 4.776831 5.668273 3.420974 3.848396 5.539854 7.152161 7.008249 7.638289 3.329780 6.365699 2.179838 1.095664 4.531965 9.276825 5.475181 5.470137 7.685297 7.686208 8.733542 7.292182 6.493357 6.495188 2.528833 0.000000 8.758293 3.304670 3.190629 5.170991 4.664964 4.320995 2.968184 6.654223 5.746688 7.405004 7.075442 2.190987 3.006114 4.910176 4.400888 1.105913 9.772397 7.215689 6.989566 5.693292 5.970287 7.947417 4.034616 2.415753 3.009668 5.989866 5.229451 0.000000 9.500857 4.297158 2.450961 5.783751 5.600210 4.618092 3.469317 7.223491 6.874481 8.210785 8.091617 2.130058 4.321495 4.760293 3.827864 1.101134 10.651878 7.557113 7.552158 7.045218 7.050497 9.050583 5.412769 4.032517 4.035616 5.814499 4.403850 1.789869 0.000000 8.764329 3.306439 3.191654 5.174121 4.667717 4.323412 2.969659 6.658340 5.749861 7.410179 7.080329 2.191826 3.007214 4.912538 4.402617 1.106043 9.779133 6.997589 7.215787 5.967121 5.701612 7.952912 4.036202 3.007233 2.419356 5.992596 5.231094 1.787364 1.789923 0.000000 2.050368 7.539232 9.897844 5.757067 6.130316 7.079773 8.058239 4.431072 5.465253 3.333095 3.944493 9.435716 8.488210 7.745639 9.144730 10.620464 1.099962 4.514581 4.513423 5.943069 5.942548 3.647413 8.054356 9.170771 9.174776 7.340321 9.820267 10.717733 11.527406 10.724606 0.000000 2.129916 6.589189 9.381375 5.172676 5.214226 6.576097 7.322644 4.145858 4.301168 2.769938 2.863040 8.732454 7.354394 7.481009 8.825818 9.769355 1.108142 4.280369 4.637250 4.858905 4.518430 2.348695 6.803455 8.141479 7.943996 7.297004 9.630208 9.871990 10.742719 9.713824 1.808368 0.000000 2.129890 6.588612 9.378157 5.172611 5.214756 6.574799 7.321137 4.146181 4.303418 2.770927 2.865227 8.729822 7.353674 7.478869 8.822834 9.766153 1.108133 4.638627 4.279303 4.520503 4.862589 2.351503 6.803575 7.938688 8.144514 7.294976 9.626801 9.703839 10.738842 9.875738 1.808294 1.808146 0.000000 1.0395614 0.2734528 0.2180030 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= 196 196 196 197 197 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 9045 NPrTT= 46158 LenC2= 8176 LenP2D= 27116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.78D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -726.553346132951 -726.613906777491 -0.060560644540 -726.758341098132 -0.144434320641 -726.254634053601 0.503707044531 -726.770166803820 -0.515532750219 -726.825470552885 -0.055303749065 -726.826146469257 -0.000675916372 -726.826186959658 -0.000040490401 -726.826196865754 -0.000009906096 -726.826328511505 -0.000131645751 -726.826328812806 -0.000000301302 -726.826328843534 -0.000000030728 -726.826329121618 -0.000000278084 -726.826329137151 -0.000000015533 -726.826329137937 -0.000000000785 -726.826329137991 -0.000000000055 -726.826329138007 -0.000000000016 -726.826329138 17 7.237563368060e+02 -4.028016210076e+03 1.409218403424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60184188e+00 -1.65528505e+00 -1.01410267e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 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 1 1 1 1 1 0.005497752 0.009538836 -0.000119085 -0.005221823 -0.004691601 0.000222923 -0.005902775 0.015839735 0.000528007 -0.003102480 -0.009334131 0.000022144 -0.002855204 0.011795782 0.000271183 -0.000436861 -0.011077420 -0.000132526 -0.000837416 0.007448874 0.000100520 -0.003099000 0.004833182 0.000203404 -0.005673970 -0.009580651 0.000143896 -0.003785210 0.020669735 0.000467845 -0.003536425 -0.011741342 0.000015569 0.011563625 -0.008798033 -0.000687321 -0.001987263 -0.003596941 0.000092463 0.009592643 0.000993813 -0.000476365 -0.016910104 0.000357352 0.000841327 -0.015307671 -0.005128551 0.000725067 0.000623101 0.012912678 0.000141736 0.002913857 -0.001754065 0.002135216 0.002675371 -0.001688453 -0.002446284 -0.000414668 -0.001947042 -0.001686698 -0.000244694 -0.001962690 0.001651029 0.009285307 -0.001202408 -0.000456717 0.001168762 0.003510378 -0.000040232 0.001055449 -0.000547780 -0.001197499 0.001149058 -0.000574591 0.001087292 0.002064302 0.007202631 0.000003254 0.000849347 0.001251181 -0.000020541 0.001065091 -0.005134037 0.002922053 0.003458691 0.003734141 -0.000124874 0.000720079 -0.005128722 -0.003210731 0.007596306 -0.003158819 -0.000415383 0.003764338 -0.006442534 -0.005669130 0.004272483 -0.006598507 0.005108458 0.020669735 0.005702787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.832554996086 -726.832599331009 -0.000044334924 -726.832588623706 0.000010707304 -726.832602447212 -0.000013823506 -726.832665137681 -0.000062690469 -726.832665552554 -0.000000414874 -726.832665445244 0.000000107310 -726.832665687649 -0.000000242405 -726.832665700317 -0.000000012668 -726.832665700571 -0.000000000253 -726.832665700623 -0.000000000053 -726.832665700626 -0.000000000003 -726.832665701 12 7.232345610729e+02 -4.009238200151e+03 1.400125758152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790359 -14.049468 -13.973335 -9.960077 -9.948982 -9.943685 -9.937466 -9.934887 -9.932017 -9.921755 -9.910187 -9.906418 -9.904271 -9.898268 -9.896108 -9.895365 -9.884719 -0.964663 -0.904305 -0.838558 -0.763381 -0.734931 -0.697587 -0.691747 -0.670633 -0.653624 -0.629556 -0.608829 -0.591107 -0.549452 -0.528797 -0.511067 -0.471729 -0.464569 -0.459807 -0.428170 -0.423837 -0.417741 -0.413832 -0.407610 -0.392651 -0.387159 -0.376279 -0.374736 -0.370137 -0.368814 -0.361597 -0.346334 -0.339328 -0.339257 -0.323645 -0.307237 -0.300898 -0.295825 -0.280181 -0.279834 -0.240151 -0.200460 -0.188012 -0.184180 -0.175173 -0.043287 -0.016970 -0.000689 0.030196 0.044561 0.064172 0.077218 0.087497 0.090428 0.104921 0.105244 0.111444 0.119775 0.124356 0.135958 0.144822 0.149493 0.149650 0.153616 0.161640 0.172001 0.176032 0.176501 0.179821 0.187567 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22.721610 22.748785 22.827565 31.539609 31.558393 41.560736 29.116465 22.045813 22.046474 15.957958 15.958285 15.957098 15.954299 15.955973 15.952735 15.956745 15.955781 15.955769 15.952369 15.955736 15.952527 15.954136 15.955440 2.536189 1.799505 1.835446 1.557189 1.569017 1.587095 1.575497 1.680421 1.582774 1.619291 1.614614 1.536299 1.619850 1.542741 1.555727 1.542147 1.404394 1.494964 0.982071 1.288470 1.462891 1.116383 1.398938 0.977851 1.286861 0.959388 1.248046 0.987396 1.331746 1.407844 1.291573 1.544995 1.062124 1.279329 1.580932 1.586886 1.282824 1.633859 2.090013 1.296009 1.383364 1.566067 1.897113 1.437545 1.617760 1.591235 1.639184 1.676462 1.847575 1.218848 1.529320 1.132079 1.221140 1.121290 1.579849 1.210469 1.101110 1.009949 1.740418 1.495386 1.170215 1.149379 1.192593 1.189452 1.298153 1.202290 1.456323 1.838438 1.534146 1.174604 1.379719 1.316879 1.641100 1.301566 1.989133 1.185956 1.240422 1.311030 1.676024 1.821920 1.229726 1.554473 1.472830 1.790827 1.607009 1.980542 1.347740 1.807949 2.149717 1.472684 2.052184 1.520721 1.383711 1.382086 1.893406 2.264091 2.169386 2.342150 1.501964 2.195736 1.364809 2.352805 1.343467 1.797446 1.440003 2.223467 2.028931 1.922131 2.334168 2.573033 1.597753 2.388912 2.634559 2.494643 1.458140 2.924056 1.399078 2.312505 2.290863 2.872712 2.498838 2.785743 2.153636 2.546629 2.116302 2.158741 1.962305 2.582861 2.541085 2.718583 2.612098 2.777282 2.791382 2.877039 2.706945 2.789091 2.733535 2.669968 2.854427 3.068506 2.932581 2.530459 2.796812 2.695317 2.489771 2.682559 2.843244 2.580621 2.745211 2.807964 2.624684 2.921381 2.844456 2.741256 2.746453 2.894220 2.601455 2.869961 2.958788 3.106190 3.011071 2.881875 3.042263 2.907299 3.635756 3.111153 3.887671 5.371483 57.408876 57.403943 57.391436 57.400627 57.394482 57.417851 57.416317 57.402963 57.395836 57.389729 57.399984 57.391660 57.390228 57.390149 80.070632 80.069985 105.841467 7.232345610729D+02 PT1016.500S 2017-11-10T09:03:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N 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 H H H H H -0.254967 -0.227401 -0.024954 0.126831 0.197498 0.244220 0.030823 -0.584076 -0.518039 0.317761 -0.408531 0.051475 -0.646977 -0.328759 -0.404250 -0.775564 -0.538977 0.240897 0.240901 0.221457 0.221440 0.238565 0.249541 0.237491 0.237497 0.236344 0.234303 0.217616 0.266955 0.217621 0.242007 0.220631 0.220624 0.00000 -9.94369 -9.93747 -9.93489 -9.93202 -9.92176 -9.91019 -9.90642 -9.90427 -9.89827 -9.89611 -9.89537 -9.88472 -0.96466 -0.90430 -0.83856 -0.76338 -0.73493 -0.69759 -0.69175 -0.67063 -0.65362 -0.62956 -0.60883 -0.59111 -0.54945 -0.52880 -0.51107 -0.47173 -0.46457 -0.45981 -0.42817 -0.42384 -0.41774 -0.41383 -0.40761 -0.39265 -0.38716 -0.37628 -0.37474 -0.37014 -0.36881 -0.36160 -0.34633 -0.33933 -0.33926 -0.32365 -0.30724 -0.30090 -0.29583 -0.28018 -0.27983 -0.24015 -0.20046 -0.18801 -0.18418 -0.17517 -0.04329 -0.01697 -0.00069 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79036 -14.04947 -13.97333 -9.96008 -9.94898 -9.94369 -9.93747 -9.93489 -9.93202 -9.92176 -9.91019 -9.90642 -9.90427 -9.89827 -9.89611 -9.89537 -9.88472 -0.96466 -0.90430 -0.83856 -0.76338 -0.73493 -0.69759 -0.69175 -0.67063 -0.65362 -0.62956 -0.60883 -0.59111 -0.54945 -0.52880 -0.51107 -0.47173 -0.46457 -0.45981 -0.42817 -0.42384 -0.41774 -0.41383 -0.40761 -0.39265 -0.38716 -0.37628 -0.37474 -0.37014 -0.36881 -0.36160 -0.34633 -0.33933 -0.33926 -0.32365 -0.30724 -0.30090 -0.29583 -0.28018 -0.27983 -0.24015 -0.20046 -0.18801 -0.18418 -0.17517 -0.04329 -0.01697 -0.00069 0.03020 0.04456 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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 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13235 0.85934 0.94581 0.90480 0.95566 1.16312 1.30773 0.13554 0.37897 0.48062 1.15915 0.83106 0.81744 0.73450 0.96783 0.96127 1.15969 0.12160 0.07067 0.41695 1.15977 0.83033 0.88828 0.74383 1.15523 0.91969 0.84622 0.29354 -0.09952 0.30043 1.17422 0.81386 0.73670 0.43228 0.89535 0.89352 0.84773 -0.10208 -0.05359 0.23286 1.17435 0.81390 0.75398 0.35075 0.81698 0.92607 0.82696 -0.06898 -0.02506 0.22428 1.17431 0.81383 0.75073 0.43499 0.90941 0.92025 0.79643 -0.15007 -0.12022 0.22584 1.17428 0.81380 0.75025 0.36998 0.92108 0.83551 0.84734 -0.05669 0.07470 0.22052 1.17419 0.81415 0.72182 0.68086 0.86058 0.90681 0.94065 0.09351 0.17799 0.21186 1.17420 0.81418 0.71943 0.68406 0.86530 0.90663 0.92607 0.08688 0.18933 0.16340 1.17452 0.81402 0.77135 0.32421 0.78253 0.91143 0.80526 -0.07616 -0.03301 0.20908 1.17427 0.81421 0.73063 0.54893 0.89189 0.89537 0.84496 0.08573 0.07238 0.33246 1.17439 0.81399 0.75990 0.35198 0.89591 0.88239 0.78100 0.10651 -0.03309 0.22264 1.17421 0.81437 0.73271 0.72089 0.96091 0.77909 0.96094 0.18392 0.09974 0.22043 1.17434 0.81402 0.74709 0.55666 0.92360 0.92777 0.77725 0.04872 0.10496 0.25839 1.17440 0.81418 0.76247 0.49955 0.91024 0.90383 0.77493 0.15294 0.16305 0.24349 1.17420 0.81427 0.72570 0.71312 0.91260 0.90389 0.91387 0.22106 0.18414 0.19931 1.17435 0.81431 0.74804 0.68420 0.74827 0.92359 0.96316 0.10129 0.19389 0.18671 0.50699 0.25115 0.50697 0.25123 0.50822 0.26750 0.50820 0.26721 0.51476 0.25632 0.51419 0.23260 0.51188 0.24981 0.51188 0.24973 0.51435 0.25495 0.51738 0.25012 0.50972 0.27456 0.50581 0.22789 0.50965 0.27456 0.51326 0.24422 0.51132 0.26975 0.51131 0.26970 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N 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 H H H H H -0.263943 -0.240132 -0.037801 0.129139 0.206787 0.244510 0.049231 -0.582409 -0.529486 0.316766 -0.390837 0.044386 -0.647208 -0.332804 -0.399077 -0.762160 -0.537820 0.241859 0.241800 0.224284 0.224596 0.228924 0.253214 0.238317 0.238390 0.230706 0.232502 0.215727 0.266299 0.215790 0.242527 0.218931 0.218992 0.00000 1.59291412e+00 -1.66603381e+00 -9.98814454e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0488 -4.2346 -0.2539 5.8642 -99.3457 -88.3979 -103.6699 4.1013 -0.4789 0.3650 -2.2079 8.7399 -6.5321 4.1013 -0.4789 0.3650 167.1728 -1.8494 26.1949 -13.4693 -41.9163 0.1772 3.3716 -2.1660 8.2597 1.3982 -4590.4164 -1318.6406 -158.4098 53.1402 84.8275 -83.9328 -2.9562 120.6749 -8.2642 -1056.8562 -871.8456 -266.5913 -1.7048 39.0323 -1.4944 0 -726.8326657 9.118E-9 2.226E-4 -1.6414899,6.4979303,-4.8564403,3.0492372,-0.3560252,0.2713842 C01 [X(C14H16N2O1)] 1.5929141 -1.6660338 -0.0998814 @ -0.000067502 -0.000268100 0.000011421 0.000105235 -0.000145917 -0.000003314 -0.000125158 0.000966697 0.000021414 -0.000130339 -0.000191450 -0.000018685 -0.000088119 -0.000143764 0.000009141 0.000300657 0.000462622 0.000004442 -0.000625970 0.000091689 0.000045400 0.000059196 0.000138596 0.000003925 0.000054131 0.000214677 0.000017701 -0.000222157 -0.000397247 0.000006120 0.000488367 0.000527131 -0.000010384 0.000617496 -0.001191028 -0.000057255 -0.000012540 0.000197789 -0.000003241 0.000257891 -0.000159766 -0.000021916 -0.000270606 -0.000239818 0.000010949 0.000000094 0.000050262 -0.000003633 -0.000121145 -0.000140129 -0.000002824 0.000013779 0.000018643 0.000020441 0.000008715 0.000024945 -0.000037536 -0.000056897 0.000019573 0.000009288 -0.000065557 0.000030223 -0.000022194 -0.000013750 0.000047649 0.000009970 -0.000014933 -0.000031819 0.000000974 -0.000024993 -0.000031536 0.000022215 -0.000027588 -0.000036748 -0.000024417 -0.000149733 -0.000040079 0.000007059 0.000055572 0.000117033 -0.000002994 -0.000073596 0.000033651 -0.000041454 0.000062392 -0.000093967 -0.000005211 -0.000065838 0.000033217 0.000054271 0.000068088 -0.000071408 -0.000004759 0.000039681 0.000104181 0.000127288 0.000025129 0.000104197 -0.000122202 212.16259999999988 AuxInfo=1/0/N:16,13,17,11,9,14,15,8,12,10,6,4,5,7,3,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:33ONN2C3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s4;s5;s1s8;s9s10;s3s7;s2;s6;s3s14;s12;s1;s8;s8;s9;s9;s11;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000208299 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:16,13,17,11,9,14,15,8,12,10,6,4,5,7,3,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:33ONN2C3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s4;s5;s1s8;s9s10;s3s7;s2;s6;s3s14;s12;s1;s8;s8;s9;s9;s11;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32706.inp" -scrdir="/scratch/" chk=000208299-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 000208299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 14 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 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001114 0.000213 0.014762 0.005141 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.733340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1159.0452186019 202 472 202 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:16,13,17,11,9,14,15,8,12,10,6,4,5,7,3,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:33ONN2C3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s4;s5;s1s8;s9s10;s3s7;s2;s6;s3s14;s12;s1;s8;s8;s9;s9;s11;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.621692 0.000000 7.848907 3.778720 0.000000 3.719595 2.295801 4.244013 0.000000 4.230113 1.409547 4.640690 1.392492 0.000000 5.029406 2.298842 2.832334 1.440574 2.278578 0.000000 6.035297 1.412341 2.410977 2.327651 2.285656 1.444602 0.000000 2.385600 3.736989 5.468011 1.504352 2.550879 2.664282 3.804105 0.000000 3.868204 2.579344 6.124853 2.571944 1.502484 3.738877 3.736346 3.088618 0.000000 1.407682 4.229181 6.725877 2.492037 2.829392 3.897606 4.743632 1.516229 2.545946 0.000000 2.461849 3.843410 6.985347 2.865919 2.491733 4.283553 4.734554 2.561319 1.521552 1.364450 0.000000 7.398375 2.595166 1.365148 3.679356 3.691749 2.491244 1.424664 5.098201 5.101711 6.141093 6.156839 0.000000 6.701834 1.467302 4.609111 3.705231 2.547599 3.731676 2.579291 5.069741 3.097881 5.295225 4.588069 3.260833 0.000000 5.734759 3.631408 2.457398 2.631806 3.683684 1.419306 2.461477 3.385928 5.111574 4.834054 5.475506 2.845513 4.994984 0.000000 7.125756 4.147076 1.376902 3.822208 4.613844 2.412271 2.754613 4.759683 6.108327 6.168427 6.685609 2.373312 5.287590 1.404287 0.000000 8.618040 3.249470 2.442426 4.931818 4.595943 3.919436 2.609294 6.413369 5.814573 7.289205 7.078218 1.519197 3.224131 4.361388 3.729134 0.000000 1.463472 6.565630 9.159026 4.941552 5.157977 6.326705 7.189765 3.757898 4.395282 2.453269 2.874437 8.592764 7.447822 7.140685 8.517384 9.708876 0.000000 2.607994 4.365278 5.656121 2.171943 3.290296 3.019190 4.261213 1.109588 3.861090 2.144457 3.269077 5.447813 5.721166 3.441984 4.811956 6.818821 4.002384 0.000000 2.606670 4.364253 5.651492 2.171463 3.290628 3.016679 4.258850 1.109614 3.862702 2.144344 3.269788 5.444061 5.720026 3.438057 4.807306 6.814646 4.001140 1.766160 0.000000 4.500617 2.903855 6.528006 3.304786 2.163534 4.343716 4.152893 3.866960 1.112915 3.269644 2.163090 5.427557 3.075031 5.721261 6.628786 5.970173 4.866623 4.773782 4.436367 0.000000 4.499528 2.906557 6.530472 3.303362 2.163657 4.343532 4.154694 3.864485 1.112904 3.268307 2.163102 5.430661 3.080563 5.720991 6.629808 5.975296 4.866730 4.431270 4.773092 1.770488 0.000000 2.741433 4.760582 8.052714 3.961449 3.483992 5.375717 5.761231 3.548260 2.227933 2.140388 1.095633 7.174844 5.297049 6.568893 7.780167 8.009920 2.552493 4.168850 4.169203 2.561660 2.563242 0.000000 6.427834 2.103174 5.637181 3.983331 2.631801 4.370555 3.446620 5.152871 2.593588 5.054990 4.110459 4.311171 1.100690 5.731300 6.200234 4.318698 6.976446 5.857836 5.857539 2.398399 2.404926 4.636387 0.000000 7.382727 2.133169 4.639968 4.319978 3.270468 4.178825 2.933208 5.704434 3.845418 5.988478 5.306631 3.311264 1.103836 5.328657 5.455080 2.996980 8.137998 6.446770 6.194647 3.565193 3.991096 5.998356 1.784818 0.000000 7.386074 2.133253 4.641829 4.320878 3.270858 4.179734 2.933841 5.706068 3.845910 5.991060 5.308972 3.312877 1.103806 5.329977 5.456736 2.999768 8.141993 6.197762 6.446811 3.985345 3.570628 6.001325 1.784524 1.793822 0.000000 5.418668 4.500731 3.439147 2.996503 4.269064 2.201934 3.471562 3.245978 5.568410 4.761667 5.642408 3.939590 5.924135 1.095037 2.179519 5.453778 6.872926 3.100608 3.096664 6.234735 6.233546 6.705906 6.564358 6.300719 6.302126 0.000000 7.847225 5.242740 2.090498 4.776831 5.668273 3.420975 3.848396 5.539855 7.152161 7.008249 7.638290 3.329780 6.365699 2.179839 1.095664 4.531965 9.276825 5.475181 5.470138 7.685297 7.686208 8.733543 7.292183 6.493357 6.495188 2.528833 0.000000 8.758293 3.304670 3.190630 5.170991 4.664964 4.320996 2.968184 6.654223 5.746689 7.405005 7.075442 2.190987 3.006114 4.910176 4.400889 1.105913 9.772397 7.215689 6.989567 5.693292 5.970286 7.947417 4.034615 2.415753 3.009668 5.989866 5.229452 0.000000 9.500857 4.297158 2.450961 5.783751 5.600211 4.618093 3.469317 7.223492 6.874482 8.210786 8.091617 2.130058 4.321495 4.760293 3.827863 1.101135 10.651878 7.557113 7.552158 7.045219 7.050498 9.050584 5.412769 4.032518 4.035616 5.814499 4.403850 1.789869 0.000000 8.764329 3.306439 3.191655 5.174121 4.667718 4.323413 2.969660 6.658340 5.749862 7.410180 7.080329 2.191826 3.007214 4.912538 4.402618 1.106044 9.779134 6.997590 7.215788 5.967121 5.701612 7.952912 4.036202 3.007234 2.419356 5.992597 5.231095 1.787364 1.789923 0.000000 2.050368 7.539232 9.897845 5.757067 6.130316 7.079772 8.058239 4.431072 5.465253 3.333095 3.944493 9.435716 8.488210 7.745639 9.144730 10.620464 1.099962 4.514581 4.513423 5.943069 5.942548 3.647413 8.054356 9.170770 9.174777 7.340320 9.820268 10.717734 11.527406 10.724606 0.000000 2.129915 6.589189 9.381375 5.172676 5.214226 6.576096 7.322643 4.145857 4.301168 2.769937 2.863040 8.732453 7.354394 7.481008 8.825818 9.769355 1.108142 4.280369 4.637249 4.858905 4.518431 2.348695 6.803456 8.141478 7.943996 7.297003 9.630208 9.871990 10.742719 9.713824 1.808368 0.000000 2.129891 6.588613 9.378157 5.172612 5.214756 6.574799 7.321137 4.146181 4.303418 2.770927 2.865227 8.729822 7.353674 7.478868 8.822834 9.766153 1.108133 4.638627 4.279303 4.520503 4.862590 2.351504 6.803576 7.938688 8.144515 7.294976 9.626801 9.703840 10.738843 9.875739 1.808294 1.808147 0.000000 C14H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:16,13,17,11,9,14,15,8,12,10,6,4,5,7,3,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:33ONN2C3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s4;s5;s1s8;s9s10;s3s7;s2;s6;s3s14;s12;s1;s8;s8;s9;s9;s11;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0395615 0.2734528 0.2180030 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= 9045 NPrTT= 46158 LenC2= 8176 LenP2D= 27116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.78D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -726.574853264019 -726.629989263569 -0.055135999550 -726.767665030214 -0.137675766645 -726.292092726043 0.475572304171 -726.779812009925 -0.487719283882 -726.831850315633 -0.052038305708 -726.832507864560 -0.000657548926 -726.832552671756 -0.000044807196 -726.832561238949 -0.000008567194 -726.832652590306 -0.000091351356 -726.832652817416 -0.000000227110 -726.832652895595 -0.000000078180 -726.832653097474 -0.000000201879 -726.832653118514 -0.000000021040 -726.832653119493 -0.000000000979 -726.832653119507 -0.000000000013 -726.832653119556 -0.000000000049 -726.832653120 17 7.232345718035e+02 -4.009238156258e+03 1.400125712733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389125. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 4.43D+02 1.24D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 1.66D+02 2.57D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 8.86D-01 7.97D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 2.31D-04 1.35D-03. 66 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 2.50D-08 1.50D-05. 14 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 4.00D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 1.22D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 478 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.126 -5.085 189.083 0.062 -0.005 87.594 364.076 -15.638 413.688 0.230 -0.038 144.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2168.200S 2017-11-10T09:13:02.000+01:00 -18.79036 -14.04946 -13.97333 -9.96008 -9.94898 -9.94368 -9.93747 -9.93489 -9.93202 -9.92176 -9.91018 -9.90642 -9.90427 -9.89827 -9.89611 -9.89536 -9.88472 -0.96466 -0.90430 -0.83855 -0.76338 -0.73493 -0.69759 -0.69175 -0.67063 -0.65362 -0.62956 -0.60883 -0.59111 -0.54945 -0.52880 -0.51107 -0.47173 -0.46457 -0.45981 -0.42817 -0.42383 -0.41774 -0.41383 -0.40761 -0.39265 -0.38716 -0.37628 -0.37474 -0.37014 -0.36881 -0.36160 -0.34634 -0.33933 -0.33926 -0.32365 -0.30724 -0.30090 -0.29582 -0.28018 -0.27983 -0.24015 -0.20046 -0.18802 -0.18418 -0.17517 -0.04329 -0.01697 -0.00069 0.03019 0.04456 0.06417 0.07722 0.08749 0.09043 0.10492 0.10525 0.11145 0.11977 0.12436 0.13596 0.14481 0.14951 0.14964 0.15361 0.16164 0.17200 0.17603 0.17650 0.17982 0.18757 0.19421 0.20718 0.21198 0.21811 0.22499 0.22844 0.23378 0.23734 0.24028 0.25046 0.27775 0.27828 0.27860 0.28383 0.28559 0.29305 0.29906 0.29940 0.30187 0.31324 0.32606 0.33536 0.33974 0.35358 0.36475 0.36802 0.37108 0.38057 0.39127 0.39282 0.39990 0.41102 0.42126 0.42293 0.43942 0.44270 0.44684 0.45753 0.46875 0.48471 0.49441 0.50656 0.50886 0.53041 0.53624 0.54680 0.56068 0.57492 0.57842 0.59391 0.62419 0.63710 0.64307 0.67322 0.67538 0.69493 0.71062 0.72028 0.75166 0.78284 0.79314 0.83028 0.83576 0.84798 0.86571 0.89679 0.91645 0.92971 0.94984 0.95408 0.97327 0.97386 0.99359 1.00067 1.03821 1.04612 1.06125 1.07809 1.08642 1.10028 1.11490 1.12496 1.12750 1.13592 1.14643 1.18091 1.19113 1.19790 1.21677 1.23279 1.27023 1.32292 1.34083 1.35663 1.41952 1.48590 1.52307 1.55023 1.79685 22.32963 22.45936 22.51494 22.51942 22.54910 22.57847 22.60080 22.63735 22.66551 22.68267 22.71628 22.72160 22.74878 22.82756 31.53961 31.55840 41.56073 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N 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 H H H H H -0.263955 -0.240053 -0.037828 0.129125 0.206880 0.244492 0.048876 -0.582383 -0.529430 0.316812 -0.390887 0.044523 -0.647106 -0.332782 -0.399050 -0.762240 -0.537780 0.241862 0.241802 0.224279 0.224587 0.228918 0.253185 0.238298 0.238366 0.230685 0.232491 0.215765 0.266314 0.215818 0.242525 0.218914 0.218975 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 O N N C C C C C C C C C C C C C C -0.263955 -0.240053 -0.037828 0.129125 0.206880 0.244492 0.048876 -0.098719 -0.080564 0.316812 -0.161969 0.044523 0.082744 -0.102096 -0.166558 -0.064343 0.142634 0.00000 -1.52176856e+00 1.73412452e+00 1.52912631e-03 2.22125725e+02 -5.08467266e+00 1.89083466e+02 6.20412632e-02 -5.17643675e-03 8.75937940e+01 -91.6742 -13.8409 -7.7131 -1.8869 0.0003 0.0006 0.0007 38.9792 81.9755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -91.6728 38.8518 81.9631 105.4027 129.7184 136.4943 161.2239 189.7869 217.6917 231.4304 235.1490 268.5460 284.3460 290.8814 310.7938 317.1851 367.5376 430.9871 482.5408 512.0208 516.9329 549.6587 577.2158 592.6243 601.4711 635.9927 639.8351 682.4363 774.4910 776.4109 783.4174 809.0745 828.1641 896.5355 944.0516 948.4956 954.6590 955.3376 980.0809 1000.8387 1037.4756 1052.0671 1076.0039 1099.8876 1113.9886 1114.2609 1121.6323 1148.5590 1172.9433 1181.0629 1185.1050 1196.4647 1243.6687 1278.0502 1296.1598 1308.0791 1339.4286 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