Gaussian 09 GINC-KIMIK2065 CBGUSER 000298931 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.1708999999998 0 1 AuxInfo=1/0/N:22,20,17,15,21,19,13,18,11,10,9,8,16,14,12,7,6,1,4,5,2,3/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;;;s8;s9;s1s8;s9;s6s10;s8;s7s11;s9;s12s13;s14;s15s19;s16;s17s21;s10;s11;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30295.inp" -scrdir="/scratch/" chk=000298931.chk nprocshared=4 mem=3GB #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 000298931 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 20 21 21 22 12 6 6 7 7 14 16 10 12 15 11 13 17 14 23 16 24 18 18 25 19 20 26 21 22 27 28 20 29 30 22 31 32 1.2123 1.2199 1.2184 1.2193 1.219 1.4819 1.4841 1.4001 1.5019 1.402 1.404 1.4708 1.4068 1.4018 1.0994 1.4003 1.0973 1.4858 1.341 1.1023 1.4043 1.3992 1.0923 1.4031 1.3981 1.0917 1.0892 1.3956 1.0966 1.0911 1.3958 1.0961 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 5 10 10 12 11 11 13 8 8 14 9 9 16 1 1 8 9 9 18 6 6 10 8 8 20 7 7 11 9 9 22 12 12 13 14 14 20 15 15 19 16 16 22 17 17 21 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 14 14 5 16 16 12 15 15 13 17 17 14 23 23 16 24 24 8 18 18 18 25 25 10 19 19 20 26 26 11 21 21 22 27 27 13 28 28 20 29 29 19 30 30 22 31 31 21 32 32 125.1553 117.2924 117.5517 125.1521 117.3746 117.4733 118.5414 120.1902 121.2426 119.0144 119.5104 121.4734 118.8831 120.7694 120.3468 119.1507 121.1064 119.7415 120.9958 122.8378 116.16 124.2066 115.4775 120.313 119.4382 119.2326 121.3286 120.2848 120.0472 119.6645 119.2167 119.222 121.5611 120.5874 119.7547 119.656 120.5522 116.5907 122.8188 119.0858 119.7633 121.1507 120.2144 120.0015 119.784 118.858 119.9237 121.2183 120.3289 119.9446 119.7265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 4 5 5 12 12 15 15 10 10 15 15 10 10 12 12 13 13 17 17 11 11 17 17 11 11 13 13 8 8 23 23 9 9 24 24 1 1 8 8 9 9 25 25 6 6 10 10 8 8 26 26 7 7 11 11 9 9 27 27 14 14 29 29 16 16 31 31 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 14 14 14 14 16 16 16 16 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 10 19 10 19 11 21 11 21 14 23 14 23 1 18 1 18 20 26 20 26 16 24 16 24 18 25 18 25 22 27 22 27 6 19 6 19 7 21 7 21 13 28 13 28 12 28 12 28 20 29 20 29 19 30 19 30 22 31 22 31 21 32 21 32 15 30 15 30 17 32 17 32 -177.6832 2.0333 2.5545 -177.729 -179.8381 0.3241 0.1832 -179.6546 -179.4837 0.2083 -1.3107 178.3813 41.3739 -137.7343 -136.779 44.1128 0.6051 -178.7127 178.7278 -0.5899 -179.8371 -0.2715 0.6446 -179.7898 143.3272 -36.0552 -37.1644 143.4532 -0.2535 179.2357 -179.7595 -0.2703 -179.1256 1.164 1.1811 -178.5293 179.5964 -0.5698 0.0247 179.8586 10.3691 -167.4446 -170.5408 11.6455 -179.0347 -1.3611 0.3195 177.993 179.9972 -0.1621 -0.2918 179.5488 0.2853 -179.6101 179.6056 -0.2898 179.9217 0.0091 0.0879 -179.8248 -0.2338 179.8124 -179.7236 0.3226 -0.4397 179.4559 179.7219 -0.3825 0.3158 -179.7303 -179.7727 0.1812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 9032 LenP2D= 29052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.66D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00299 0.00579 0.00613 0.00967 0.01620 0.01629 0.01679 0.01758 0.01946 0.01967 0.02044 0.02049 0.02060 0.02064 0.02071 0.02076 0.02091 0.02095 0.02100 0.02112 0.02125 0.02130 0.02151 0.02331 0.02832 0.04418 0.09298 0.10425 0.15575 0.15947 0.15990 0.16000 0.16001 0.16003 0.16004 0.16030 0.16092 0.16393 0.21017 0.22003 0.22015 0.22133 0.22392 0.23425 0.23556 0.23630 0.24806 0.24835 0.25000 0.25001 0.25007 0.25033 0.25091 0.26370 0.28578 0.30775 0.32962 0.33460 0.33809 0.33972 0.34018 0.34094 0.34150 0.34310 0.34642 0.34687 0.34719 0.34851 0.34906 0.35829 0.39642 0.41223 0.41745 0.42002 0.42621 0.44874 0.45272 0.45466 0.45574 0.45912 0.46059 0.46731 0.47240 0.57343 0.68977 0.95451 0.95786 0.96291 0.97498 RFO step: Lambda=-2.30682383D-08. 1 2 3 0.00192147 0.00000154 0.00000000 0.00000077 0.00000004 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.40571 2.43967 2.43417 2.43775 2.43698 2.81720 2.81457 2.68025 2.85450 2.68566 2.68603 2.77517 2.69787 2.65356 2.06717 2.65925 2.06829 2.81054 2.58848 2.07907 2.67054 2.67042 2.06746 2.66572 2.66118 2.06907 2.06840 2.66259 2.06555 2.06814 2.66960 2.06539 2.06817 2.16997 2.05322 2.06000 2.16965 2.05556 2.05797 2.04469 2.07728 2.16106 2.06423 2.06489 2.15406 2.07961 2.08901 2.11455 2.08632 2.11491 2.08196 2.08400 2.11538 2.08377 2.22426 2.03670 2.02222 2.07654 2.06943 2.13722 2.10798 2.10526 2.06977 2.07281 2.07363 2.13674 2.11378 2.09122 2.07817 2.09631 2.07300 2.11374 2.06247 2.08737 2.13335 2.10177 2.09260 2.08882 2.06002 2.08909 2.13407 2.10462 2.09265 2.08592 -3.13012 0.00973 0.01172 -3.13162 -3.13926 0.00163 0.00238 -3.13992 -3.13131 0.00520 -0.00762 3.12889 0.16471 -2.96824 -2.95803 0.19220 0.00051 -3.12064 3.12292 0.00177 3.14117 0.00049 -0.00275 3.13975 -3.10839 0.03401 0.03567 -3.10512 0.00166 -3.13501 3.14079 0.00412 -3.13561 0.00780 0.01114 -3.12864 -3.14029 0.00203 0.00041 -3.14045 0.05954 -3.06431 -3.09086 0.06849 -3.12536 -0.00194 0.01544 3.13886 -3.14036 -0.00140 -0.00057 3.13839 0.00681 -3.13330 3.12837 -0.01174 -3.14095 -0.00054 -0.00009 3.14032 0.00026 -3.13982 3.13696 -0.00312 -0.00673 3.13339 3.13757 -0.00550 -0.00105 3.13904 -3.14143 -0.00134 0.00001 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-0.00015 -0.00014 -0.00002 0.00000 0.00018 0.00020 0.00004 0.00011 -0.00016 -0.00010 0.00125 0.00125 0.00147 0.00147 0.00012 0.00036 -0.00010 0.00014 0.00005 0.00005 0.00007 0.00007 -0.00040 -0.00020 -0.00043 -0.00023 -0.00006 -0.00016 -0.00004 -0.00013 0.00006 0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00130 0.00158 0.00129 0.00157 0.00016 -0.00013 -0.00004 -0.00033 0.00010 0.00002 0.00011 0.00003 0.00004 -0.00001 -0.00020 -0.00025 -0.00007 -0.00003 -0.00005 -0.00002 0.00000 -0.00001 0.00009 0.00009 -0.00015 -0.00010 -0.00007 -0.00002 0.00006 0.00006 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00005 -0.00006 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00004 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-0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00000 0.00008 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00009 0.00005 0.00004 -0.00003 0.00001 0.00002 0.00001 0.00004 -0.00006 -0.00006 -0.00001 0.00007 0.00005 -0.00014 0.00009 0.00007 -0.00008 0.00000 0.00001 0.00001 -0.00002 0.00008 -0.00003 -0.00005 0.00007 0.00005 -0.00012 -0.00006 0.00002 0.00003 0.00005 0.00005 -0.00010 -0.00003 0.00006 -0.00003 0.00003 -0.00014 0.00011 0.00007 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00003 -0.00008 0.00002 0.00002 -0.00004 -0.00013 -0.00014 -0.00028 -0.00029 -0.00002 0.00002 0.00019 0.00022 0.00009 0.00006 -0.00010 -0.00013 0.00129 0.00128 0.00149 0.00148 0.00010 0.00038 -0.00010 0.00017 0.00003 0.00010 -0.00005 0.00002 -0.00023 -0.00002 -0.00014 0.00007 0.00005 -0.00003 -0.00004 -0.00012 -0.00001 0.00001 0.00002 0.00004 0.00008 0.00004 0.00001 -0.00003 0.00173 0.00209 0.00174 0.00210 0.00023 -0.00015 0.00002 -0.00036 0.00010 0.00006 0.00009 0.00005 0.00000 0.00003 -0.00028 -0.00025 -0.00005 -0.00006 -0.00002 -0.00002 -0.00002 -0.00004 0.00005 0.00004 -0.00009 -0.00012 -0.00005 -0.00008 0.00001 0.00002 0.00002 0.00003 2.40574 2.43972 2.43417 2.43776 2.43698 2.81700 2.81442 2.68027 2.85444 2.68561 2.68604 2.77513 2.69787 2.65353 2.06717 2.65924 2.06829 2.81049 2.58849 2.07906 2.67062 2.67045 2.06747 2.66574 2.66118 2.06906 2.06842 2.66254 2.06555 2.06814 2.66957 2.06539 2.06818 2.16989 2.05326 2.06003 2.16962 2.05558 2.05799 2.04470 2.07732 2.16101 2.06417 2.06487 2.15414 2.07966 2.08887 2.11464 2.08639 2.11483 2.08196 2.08401 2.11539 2.08375 2.22435 2.03667 2.02217 2.07661 2.06947 2.13710 2.10792 2.10528 2.06980 2.07286 2.07368 2.13665 2.11375 2.09129 2.07814 2.09634 2.07285 2.11385 2.06254 2.08732 2.13332 2.10178 2.09257 2.08883 2.06007 2.08913 2.13399 2.10464 2.09267 2.08587 -3.13025 0.00958 0.01144 -3.13192 -3.13927 0.00165 0.00257 -3.13969 -3.13122 0.00527 -0.00772 3.12876 0.16600 -2.96696 -2.95655 0.19367 0.00061 -3.12027 3.12282 0.00195 3.14121 0.00059 -0.00280 3.13976 -3.10862 0.03399 0.03553 -3.10505 0.00170 -3.13504 3.14074 0.00400 -3.13562 0.00781 0.01116 -3.12860 -3.14022 0.00207 0.00042 -3.14048 0.06126 -3.06222 -3.08912 0.07059 -3.12513 -0.00209 0.01546 3.13850 -3.14026 -0.00133 -0.00049 3.13844 0.00681 -3.13327 3.12809 -0.01199 -3.14101 -0.00060 -0.00011 3.14030 0.00024 -3.13986 3.13701 -0.00309 -0.00681 3.13327 3.13752 -0.00559 -0.00105 3.13906 -3.14142 -0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.008752 0.001922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.754474e-08 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 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 20 21 21 22 12 6 6 7 7 14 16 10 12 15 11 13 17 14 23 16 24 18 18 25 19 20 26 21 22 27 28 20 29 30 22 31 32 1.273 1.291 1.2881 1.29 1.2896 1.4908 1.4894 1.4183 1.5105 1.4212 1.4214 1.4686 1.4277 1.4042 1.0939 1.4072 1.0945 1.4873 1.3698 1.1002 1.4132 1.4131 1.0941 1.4106 1.4082 1.0949 1.0945 1.409 1.093 1.0944 1.4127 1.093 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 3 4 4 5 10 10 12 11 11 13 8 8 14 9 9 16 1 1 8 9 9 18 6 6 10 8 8 20 7 7 11 9 9 22 12 12 13 14 14 20 15 15 19 16 16 22 17 17 21 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 14 14 5 16 16 12 15 15 13 17 17 14 23 23 16 24 24 8 18 18 18 25 25 10 19 19 20 26 26 11 21 21 22 27 27 13 28 28 20 29 29 19 30 30 22 31 31 21 32 32 124.3304 117.6406 118.029 124.3121 117.7751 117.9128 117.1522 119.0194 123.8198 118.2717 118.3093 123.4188 119.1527 119.6916 121.155 119.5371 121.1753 119.2876 119.4044 121.2025 119.3912 127.441 116.6942 115.8648 118.9768 118.5694 122.4538 120.7785 120.6223 118.5891 118.7633 118.8103 122.4264 121.1105 119.8184 119.0705 120.1098 118.7741 121.1081 118.1708 119.5973 122.2318 120.4223 119.8969 119.6808 118.0307 119.6962 122.273 120.5857 119.9 119.5143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 4 4 5 5 12 12 15 15 10 10 15 15 10 10 12 12 13 13 17 17 11 11 17 17 11 11 13 13 8 8 23 23 9 9 24 24 1 1 8 8 9 9 25 25 6 6 10 10 8 8 26 26 7 7 11 11 9 9 27 27 14 14 29 29 16 16 31 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 14 14 14 14 16 16 16 16 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 10 19 10 19 11 21 11 21 14 23 14 23 1 18 1 18 20 26 20 26 16 24 16 24 18 25 18 25 22 27 22 27 6 19 6 19 7 21 7 21 13 28 13 28 12 28 12 28 20 29 20 29 19 30 19 30 22 31 22 31 21 32 21 32 15 30 15 30 17 32 17 -179.3428 0.5573 0.6713 -179.4287 -179.8661 0.0936 0.1364 -179.9039 -179.4107 0.2981 -0.4366 179.2722 9.4374 -170.0676 -169.4828 11.0122 0.0292 -178.7997 178.9304 0.1016 179.976 0.0279 -0.1576 179.8943 -178.0975 1.9486 2.0435 -177.9105 0.0949 -179.6227 179.9539 0.2363 -179.6573 0.4467 0.6384 -179.2576 -179.9256 0.1163 0.0235 -179.9346 3.4111 -175.5718 -177.0931 3.924 -179.0699 -0.111 0.8844 179.8432 -179.9293 -0.08 -0.0329 179.8164 0.3901 -179.5249 179.2423 -0.6726 -179.9634 -0.0311 -0.0053 179.927 0.015 -179.8987 179.7346 -0.179 -0.3854 179.5298 179.7695 -0.3154 -0.0604 179.8536 -179.9909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1708999999998 AuxInfo=1/0/N:22,20,17,15,21,19,13,18,11,10,9,8,16,14,12,7,6,1,4,5,2,3/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;;;s8;s9;s1s8;s9;s6s10;s8;s7s11;s9;s12s13;s14;s15s19;s16;s17s21;s10;s11;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.403458 0.000000 5.129975 2.164302 0.000000 8.641756 14.023947 12.895172 0.000000 7.269024 12.970966 11.604450 2.164310 0.000000 5.266968 1.219900 1.218377 12.981721 11.848342 0.000000 7.487464 13.005601 11.808325 1.219341 1.218981 11.934166 0.000000 2.366551 4.723240 4.136477 9.650371 8.669311 3.769458 8.619158 0.000000 4.302650 9.596097 8.663596 4.730864 4.136329 8.584611 3.774417 5.017251 0.000000 2.913293 3.572794 2.738546 10.661155 9.534816 2.490626 9.595897 1.400122 6.166392 0.000000 5.094979 10.659392 9.534110 3.571597 2.733612 9.592631 2.488423 6.167096 1.404011 7.195156 0.000000 1.212307 6.050499 5.073804 8.422532 7.303600 4.984918 7.337090 1.501870 3.843631 2.495068 4.874459 0.000000 2.834935 8.395772 7.380194 6.031011 5.053703 7.342298 4.965196 3.772103 1.470756 4.877123 2.477398 2.455934 0.000000 4.275631 2.311296 2.313182 11.852516 10.831817 1.481915 10.828473 2.412792 7.332820 1.401831 8.434176 3.781153 6.118987 0.000000 3.531810 4.941682 4.949592 9.988455 9.274629 4.264343 9.052661 1.401981 5.317714 2.429014 6.623102 2.530879 4.295855 2.782441 0.000000 6.470407 11.837063 10.789922 2.313791 2.314691 10.806723 1.484133 7.375158 2.418134 8.441505 1.400285 6.166030 3.759329 9.623799 7.692165 0.000000 5.213066 9.881221 9.231307 4.942940 4.946298 8.981029 4.263240 5.386316 1.406816 6.644581 2.428222 4.504436 2.510539 7.639397 5.327360 2.779109 0.000000 2.372934 7.144623 6.289571 7.131689 6.249651 6.137295 6.113572 2.535915 2.485766 3.701999 3.655749 1.485806 1.341018 4.863067 3.039381 4.844811 3.050463 0.000000 5.029568 2.731058 3.574075 12.139888 11.333037 2.490147 11.187488 2.808529 7.553972 2.446308 8.784943 4.310148 6.468357 1.404326 2.422950 9.880065 7.609867 5.157556 0.000000 4.720654 4.125157 4.725304 11.262302 10.610946 3.766971 10.360040 2.429368 6.647663 2.811708 7.961952 3.813542 5.676846 2.413537 1.399199 8.985462 6.543070 4.393452 1.395567 0.000000 7.118272 12.077288 11.258152 2.733474 3.574758 11.132227 2.490912 7.641686 2.818786 8.806131 2.446689 6.609330 4.289456 9.868406 7.710367 1.403119 2.423592 5.170888 9.932570 8.919160 0.000000 6.568113 11.151916 10.530628 4.127746 4.723517 10.277129 3.766520 6.747090 2.436260 7.986775 2.809880 5.886566 3.790903 8.946351 6.624302 2.409904 1.398066 4.418840 8.865167 7.771673 1.395839 0.000000 2.723062 3.915230 2.440205 10.638911 9.329821 2.707379 9.526179 2.178058 6.333030 1.099390 7.194274 2.706206 4.991982 2.175103 3.430056 8.493639 7.013472 3.990965 3.440489 3.910908 9.020804 8.347839 0.000000 4.874761 10.686028 9.369622 3.899591 2.419025 9.561483 2.690959 6.299354 2.183380 7.189718 1.097294 4.901164 2.706561 8.504705 6.960481 2.165491 3.431958 3.926195 9.017142 8.319080 3.434028 3.906994 7.025688 0.000000 2.552701 8.691312 7.497382 6.229670 4.947885 7.582773 5.086036 4.145939 2.184718 5.118722 2.723531 2.672851 1.102314 6.446392 4.856467 4.091371 3.395241 2.122643 6.938146 6.246079 4.859662 4.569566 5.059458 2.561553 0.000000 3.799220 6.011146 6.021240 9.388773 8.835848 5.356618 8.511028 2.166167 4.750108 3.418332 6.121287 2.748830 3.908198 3.874715 1.092313 7.096979 4.572313 2.801523 3.409584 2.159570 6.991950 5.830991 4.332733 6.586523 4.560050 0.000000 5.067048 9.235158 8.791921 6.012023 6.017187 8.414075 5.354946 4.829081 2.166903 6.148163 3.417305 4.194462 2.733765 7.015019 4.533451 3.870817 1.091731 2.828107 6.827023 5.673448 3.409342 2.157980 6.669315 4.336643 3.704696 3.685472 0.000000 3.292971 7.013437 6.402766 7.272102 6.660386 6.109841 6.363859 2.672032 2.774657 3.846122 4.030921 2.200619 2.137272 4.792064 2.804479 5.016672 2.883560 1.089190 4.880469 4.024626 5.091921 4.169894 4.322167 4.501493 3.110163 2.493198 2.440459 0.000000 6.102444 2.418103 3.901803 13.150408 12.391488 2.694112 12.221722 3.905031 8.594589 3.433566 9.838423 5.406537 7.545972 2.168808 3.424180 10.902218 8.578648 6.228116 1.096631 2.175673 10.899028 9.794504 4.336188 10.092674 8.032739 4.324257 7.753364 5.887412 0.000000 5.644044 4.791362 5.688987 11.671013 11.191443 4.644429 10.839684 3.417326 7.129174 3.902718 8.493755 4.690943 6.303414 3.404753 2.162140 9.416324 6.822096 5.071424 2.156550 1.091060 9.197127 7.958703 5.001857 8.957601 6.942420 2.485370 5.853063 4.583366 2.504830 0.000000 8.213037 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13246 0.85920 0.97535 0.84783 1.34862 1.05808 0.99362 0.43495 0.22009 0.29335 1.13260 0.85893 0.98259 0.90724 1.02030 1.26372 1.06494 0.22976 0.36706 0.35222 1.13260 0.85892 0.98350 0.90580 1.34280 0.93371 1.07184 0.41721 0.16987 0.35454 1.13260 0.85892 0.98283 0.90743 1.02224 1.29426 1.03216 0.22824 0.38293 0.33543 1.13260 0.85892 0.98310 0.90628 1.34765 0.94227 1.05889 0.41968 0.17456 0.35064 1.15949 0.83052 0.90137 0.55844 1.00830 0.98771 0.98909 0.15251 0.09615 0.28118 1.15949 0.83052 0.90132 0.55941 1.00908 0.99201 0.98317 0.15142 0.10444 0.27396 1.17433 0.81381 0.75639 0.43741 0.90911 0.92282 0.79152 -0.09527 -0.25666 0.18339 1.17434 0.81389 0.75854 0.41002 0.91395 0.92231 0.78352 -0.15168 -0.26206 0.17978 1.17436 0.81391 0.75332 0.59487 0.89089 0.97567 0.75581 0.13826 0.22565 0.19476 1.17435 0.81393 0.75163 0.59516 0.89965 0.96693 0.76145 0.13484 0.22130 0.20101 1.17450 0.81373 0.78984 0.34504 0.94400 0.83486 0.74327 0.08345 0.08778 0.13394 1.17442 0.81389 0.76073 0.56277 0.93107 0.86198 0.80721 -0.00202 0.15458 0.17040 1.17437 0.81390 0.76763 0.36487 0.84347 0.90693 0.83617 -0.05859 -0.19279 0.19973 1.17438 0.81396 0.75598 0.56040 0.93029 0.92452 0.76431 0.16749 0.07685 0.22501 1.17437 0.81391 0.76808 0.36336 0.84386 0.89442 0.84785 -0.06621 -0.17444 0.19432 1.17439 0.81396 0.75673 0.55764 0.93370 0.92578 0.75660 0.17476 0.08922 0.21609 1.17436 0.81393 0.75592 0.52121 0.91978 0.87137 0.84387 0.01462 0.18821 0.20667 1.17438 0.81401 0.75633 0.57033 0.94721 0.91276 0.75975 0.15422 0.08718 0.19344 1.17438 0.81410 0.75586 0.51978 0.90196 0.95025 0.77195 -0.04695 0.14698 0.20067 1.17437 0.81402 0.75604 0.56668 0.95469 0.90982 0.75758 0.15340 0.07614 0.20420 1.17438 0.81409 0.75595 0.52193 0.90678 0.95107 0.76592 -0.05293 0.14188 0.21417 0.50100 0.18573 0.50463 0.19668 0.50638 0.22118 0.51653 0.22515 0.51663 0.22838 0.51694 0.21736 0.50542 0.20494 0.51538 0.23921 0.50554 0.20452 0.51513 0.23974 -0.9258 -7.7069 -0.6456 7.7891 -181.8913 -122.1122 -129.0286 -1.1137 -2.2018 -0.1070 -37.5473 22.2319 15.3154 -1.1137 -2.2018 -0.1070 20.6449 -50.9827 -0.5618 1.4400 -184.3910 -86.1408 -10.4323 3.8704 -2.1791 5.9575 -18323.1731 -1255.2333 -408.5909 164.5751 -191.4517 31.4155 -24.1830 -2.8875 -13.0778 -2678.4094 -2513.3147 -306.9874 -152.1342 -38.8878 -16.0679 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 0 288.1708999999998 AuxInfo=1/0/N:22,20,17,15,21,19,13,18,11,10,9,8,16,14,12,7,6,1,4,5,2,3/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;;;s8;s9;s1s8;s9;s6s10;s8;s7s11;s9;s12s13;s14;s15s19;s16;s17s21;s10;s11;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.349809 0.000000 4.879945 2.280716 0.000000 8.673782 14.705619 13.519378 0.000000 7.185870 13.469678 12.039033 2.280938 0.000000 5.105245 1.291018 1.288109 13.567992 12.260068 0.000000 7.438465 13.553065 12.299299 1.290003 1.289594 12.392200 0.000000 2.406373 4.815554 4.195777 9.929027 8.854355 3.795182 8.811738 0.000000 4.300096 9.933942 8.942233 4.824860 4.193028 8.844174 3.800238 5.132472 0.000000 2.793818 3.646863 2.777918 11.080355 9.827200 2.494508 9.913316 1.418325 6.354272 0.000000 5.063360 11.070432 9.888420 3.646989 2.771839 9.923947 2.493122 6.319106 1.421387 7.437587 0.000000 1.273048 6.132590 5.088571 8.583783 7.389675 4.992319 7.422259 1.510538 3.881610 2.499759 4.941706 0.000000 2.836383 8.595082 7.505933 6.111798 5.071217 7.464966 4.972704 3.840946 1.468555 4.972790 2.480805 2.476330 0.000000 4.195155 2.382223 2.384636 12.343539 11.175939 1.490799 11.206145 2.433891 7.558742 1.404204 8.717132 3.794789 6.237092 0.000000 3.709966 5.011992 5.020222 10.247638 9.455352 4.282651 9.231914 1.421188 5.446646 2.446851 6.774876 2.586735 4.405614 2.791858 0.000000 6.453449 12.352102 11.248594 2.381836 2.383210 11.234978 1.489409 7.561929 2.443917 8.743297 1.407212 6.249329 3.773448 9.982989 7.871097 0.000000 5.281627 10.301681 9.592456 5.015698 5.015434 9.319005 4.281762 5.543249 1.427653 6.886067 2.446058 4.572010 2.550344 7.934977 5.499189 2.792355 0.000000 2.407158 7.394676 6.529409 7.355878 6.434153 6.329433 6.270604 2.588208 2.545340 3.851302 3.784067 1.487274 1.369764 5.016328 3.042915 4.981396 3.089600 0.000000 5.076973 2.767290 3.652257 12.620239 11.675249 2.496918 11.558297 2.853858 7.798044 2.469539 9.073330 4.363031 6.622615 1.413188 2.449200 10.239552 7.928445 5.291640 0.000000 4.865194 4.175430 4.805062 11.623578 10.867696 3.781640 10.628670 2.464160 6.838740 2.832470 8.180685 3.873773 5.817980 2.421237 1.413124 9.251859 6.796941 4.453723 1.408983 0.000000 7.155837 12.660115 11.780079 2.771971 3.651360 11.622460 2.496645 7.861529 2.864715 9.149028 2.469613 6.714897 4.332564 10.282991 7.925536 1.410636 2.450175 5.300791 10.353685 9.238147 0.000000 6.633372 11.681223 10.998061 4.183594 4.803186 10.716223 3.782816 6.942474 2.469598 8.291783 2.829712 5.974366 3.833767 9.322033 6.825129 2.420453 1.408238 4.495108 9.258262 8.075506 1.412691 0.000000 2.445764 3.997283 2.462227 11.062353 9.622993 2.717430 9.846434 2.178366 6.499705 1.093898 7.428010 2.678623 5.052900 2.181232 3.439415 8.789910 7.227513 4.149825 3.460548 3.926319 9.350596 8.630213 0.000000 4.814729 11.058586 9.685952 3.962795 2.418010 9.858150 2.682393 6.441835 2.197473 7.413733 1.094491 4.971916 2.707180 8.758336 7.100750 2.164498 3.451512 4.076266 9.272439 8.512950 3.447755 3.923750 7.248079 0.000000 2.438731 8.654302 7.307823 6.236879 4.815585 7.451261 5.000965 4.114548 2.195158 5.012356 2.649989 2.612775 1.100195 6.369747 4.961112 4.054207 3.504932 2.097985 6.966841 6.346866 4.903892 4.664488 4.856789 2.407306 0.000000 4.084194 6.077153 6.095351 9.543945 8.951746 5.376383 8.603795 2.191058 4.834001 3.445251 6.215549 2.836585 4.026920 3.885631 1.094051 7.191992 4.674126 2.723096 3.428757 2.161827 7.106582 5.935881 4.353742 6.683876 4.778749 0.000000 5.188932 9.613143 9.110373 6.084033 6.089543 8.711759 5.376573 4.975399 2.188965 6.362103 3.442095 4.263473 2.794558 7.281859 4.709339 3.887169 1.094906 2.811586 7.128730 5.927295 3.434088 2.163405 6.847402 4.367149 3.875925 3.804381 0.000000 3.367154 7.476346 6.930824 7.599197 6.986048 6.536272 6.631679 2.779529 2.837312 4.170760 4.230966 2.230968 2.150233 5.119152 2.693092 5.228115 2.839237 1.094548 5.101773 4.043632 5.253642 4.208413 4.703713 4.750016 3.089844 2.043946 2.196570 0.000000 6.135964 2.417613 3.969172 13.677872 12.763422 2.690020 12.630260 3.946453 8.858828 3.447475 10.149415 5.454916 7.706809 2.172021 3.453080 11.297261 8.929299 6.368137 1.093043 2.196079 11.366831 10.233483 4.346889 10.362891 8.059682 4.346478 8.086041 6.123673 0.000000 5.836186 4.835016 5.775690 12.001152 11.427742 4.664025 11.082162 3.452798 7.311335 3.926844 8.695308 4.759540 6.450227 3.417497 2.176320 9.660164 7.067301 5.100811 2.170269 1.094411 9.495477 8.249290 5.020671 9.134167 7.097181 2.482207 6.107448 4.494528 2.534010 0.000000 8.244764 13.723275 12.868784 2.427194 3.973471 12.698751 2.693434 8.932144 3.957279 10.230656 3.448724 7.804786 5.424658 11.348430 8.944419 2.170724 3.453077 6.382450 11.379438 10.231004 1.092959 2.199800 10.441951 4.330286 5.969257 8.087941 4.351706 6.286520 12.377628 10.433219 0.000000 7.439537 12.083013 11.580548 4.843687 5.774354 11.195905 4.664972 7.457989 3.457960 8.841029 3.924131 6.655377 4.719072 9.763210 7.146427 3.415604 2.171974 5.170744 9.551147 8.292351 2.171822 1.094431 9.282344 5.018170 5.632497 6.176954 2.485813 4.678549 10.467744 8.326903 2.535600 0.000000 0.9714471 0.0780574 0.0724515 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 8888 LenP2D= 28615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.65D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1061.13922178560 -1060.48732501248 0.651896773119 -1055.22215738112 5.265167631358 -1061.31476681305 -6.092609431931 -1061.57915247380 -0.264385660747 -1061.64161699897 -0.062464525175 -1061.68103606024 -0.039419061270 -1061.69122159155 -0.010185531310 -1061.69593273542 -0.004711143861 -1061.69624275176 -0.000310016342 -1061.69626681753 -0.000024065768 -1061.69627649932 -0.000009681793 -1061.69625772515 0.000018774166 -1061.69625257533 0.000005149822 -1061.69626152213 -0.000008946802 -1061.69626194380 -0.000000421668 -1061.69626266730 -0.000000723496 -1061.69626293520 -0.000000267905 -1061.69626294675 -0.000000011544 -1061.69626294728 -0.000000000538 -1061.69626294729 -0.000000000004 -1061.69626294732 -0.000000000035 -1061.69626295 22 1.058484000368e+03 -5.550705167031e+03 1.895250242673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.64252360e-01 -3.03211132e+00 -2.53994515e-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 8 8 8 8 8 7 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 0.000837450 0.070690988 -0.039900940 0.081801296 -0.047897250 0.017404995 -0.015717034 0.095101916 0.010646952 -0.082123661 -0.041818595 0.028173432 0.015234341 0.094049462 -0.016344090 -0.053207722 -0.038350373 -0.022419801 0.054655899 -0.042772443 -0.009617822 -0.005305893 0.004542580 -0.000495641 0.009119931 0.005086027 -0.003633143 0.006880969 0.013067629 0.002005753 -0.006530733 0.010843467 -0.002924156 0.000509570 -0.060474464 0.034465574 -0.025013772 0.006651848 -0.005982785 -0.010589040 -0.005693742 -0.004654929 -0.007148716 -0.007617959 -0.000008002 0.008592336 -0.005561267 -0.000967247 0.005485440 -0.008233450 0.002043695 0.019852423 -0.006466683 0.000972386 0.014963482 -0.002356262 0.004690188 0.000132081 -0.010004083 -0.002307034 -0.015407423 -0.001209265 0.004479583 0.001304003 -0.010193559 0.001634986 0.000317756 -0.003509506 -0.000304819 -0.000782842 -0.001882732 0.000265041 0.005142786 0.000825687 0.003071126 -0.002031018 -0.001103054 -0.000651145 0.001783796 -0.001013414 -0.001379641 -0.002503530 -0.004117308 0.002885917 -0.001390609 0.001870455 -0.000027552 0.000525050 -0.002273324 -0.000433138 0.001039900 0.001816016 -0.000734547 -0.000426516 -0.001997341 0.000046804 0.095101916 0.025311088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1061.73268410522 -1061.73330234752 -0.000618242300 -1061.73330394734 -0.000001599813 -1061.73329974542 0.000004201918 -1061.73330642359 -0.000006678175 -1061.73332576860 -0.000019345009 -1061.73332857314 -0.000002804538 -1061.73332379281 0.000004780328 -1061.73332851748 -0.000004724672 -1061.73332882734 -0.000000309857 -1061.73332883237 -0.000000005031 -1061.73332883244 -0.000000000071 -1061.73332883250 -0.000000000057 -1061.73332883250 -0.000000000003 -1061.73332883 14 1.056949310718e+03 -5.495861386879e+03 1.868939323744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816685 -18.816572 -18.812149 -18.811757 -18.774187 -14.227160 -14.222357 -10.015215 -9.997293 -9.993074 -9.969935 -9.961434 -9.961040 -9.960422 -9.960124 -9.959874 -9.958558 -9.957674 -9.956401 -9.954444 -9.953080 -9.945352 -1.126343 -1.121711 -0.971352 -0.968988 -0.966665 -0.842275 -0.836201 -0.780036 -0.762401 -0.750307 -0.733256 -0.718417 -0.664735 -0.661859 -0.640040 -0.602307 -0.584801 -0.572144 -0.544638 -0.521536 -0.510714 -0.505647 -0.484791 -0.480137 -0.478665 -0.477221 -0.470008 -0.466328 -0.461907 -0.443777 -0.437908 -0.432048 -0.424905 -0.412321 -0.400013 -0.394993 -0.382214 -0.377139 -0.369131 -0.366702 -0.357366 -0.351951 -0.343127 -0.313056 -0.285307 -0.280990 -0.280385 -0.279004 -0.272171 -0.269835 -0.267480 -0.254294 -0.249885 -0.249285 -0.230472 -0.156158 -0.150373 -0.146070 -0.095524 -0.075949 -0.070114 -0.041979 0.005671 0.035546 0.039154 0.049847 0.064649 0.076703 0.081865 0.091653 0.094543 0.104836 0.109832 0.116413 0.124622 0.133013 0.140086 0.142897 0.154569 0.164965 0.166398 0.170375 0.184855 0.197398 0.203893 0.205409 0.212819 0.221091 0.225998 0.230404 0.233812 0.238609 0.240515 0.256869 0.273499 0.275458 0.279413 0.284001 0.286808 0.294406 0.295991 0.299532 0.306700 0.315536 0.320414 0.322664 0.329832 0.330977 0.333460 0.341746 0.344853 0.350338 0.355501 0.361240 0.367755 0.368680 0.376052 0.390310 0.392493 0.402521 0.420347 0.427866 0.438503 0.442817 0.446245 0.456074 0.459162 0.460592 0.476017 0.487824 0.499414 0.519226 0.523091 0.525389 0.532076 0.537774 0.544463 0.547097 0.574356 0.576997 0.587198 0.594448 0.611384 0.620472 0.627820 0.630910 0.651010 0.660547 0.664900 0.671273 0.682207 0.693215 0.707103 0.719647 0.724193 0.753856 0.778188 0.781739 0.801714 0.807927 0.818133 0.830343 0.847576 0.882418 0.893263 0.903612 0.916130 0.929975 0.939068 0.946677 0.957480 0.978877 1.016508 1.030538 1.042941 1.055544 1.057909 1.107961 1.117408 1.148756 1.165825 1.204642 1.230969 1.265091 1.290074 1.342073 1.357982 1.358945 1.398129 1.423278 1.460990 1.531754 1.535607 1.646775 1.727807 1.735529 22.206245 22.351663 22.458946 22.489502 22.506886 22.512475 22.552113 22.584785 22.601561 22.643153 22.668284 22.673709 22.720651 22.738518 22.746735 31.325160 31.329783 41.432715 41.437491 41.524301 41.537210 41.543079 29.116653 29.116815 29.116650 29.116790 29.117181 22.046804 22.046795 15.955382 15.954009 15.954014 15.954521 15.954178 15.953156 15.954194 15.953096 15.954456 15.954179 15.955202 15.953560 15.955144 15.952800 15.952825 2.500472 2.501202 2.819880 2.594631 2.820348 1.561709 1.582321 1.698151 1.809240 1.727252 1.689068 1.662335 1.960778 1.925365 1.661242 1.599181 1.537679 1.664966 2.025095 1.910326 1.652887 1.398392 1.707625 1.707071 1.741476 1.713467 1.770161 2.003717 1.521683 2.159972 2.073677 1.285649 1.255004 1.465815 1.586603 1.352443 1.046891 1.595940 1.465351 1.529438 1.278127 1.501037 1.610969 1.226528 2.138083 2.155374 1.608246 1.417625 2.388806 1.514334 2.391167 2.590109 1.779813 2.237701 2.363825 2.251596 2.400871 1.833857 1.543250 1.632044 1.720447 1.787834 1.859914 2.450295 2.022249 2.096482 1.785853 1.889319 1.959765 1.731588 1.546345 1.445002 1.279355 1.650171 1.563774 2.124640 1.935830 1.964197 1.987071 1.862215 1.728390 2.046934 1.775969 1.995361 1.633138 1.864990 1.639147 1.472221 1.881519 1.562079 1.358337 1.548114 1.498711 1.302391 1.391242 1.321714 1.503930 1.357653 1.940988 1.495231 1.618745 1.854713 2.280771 2.014828 1.528805 1.662860 1.664994 1.512216 1.567487 2.202925 2.018949 1.747518 1.621291 1.536981 2.192202 1.924536 2.313743 2.237661 1.718043 2.360220 2.105593 1.604614 1.996747 1.622825 2.268931 1.603090 1.683607 1.957075 2.119849 2.263713 2.468378 2.063770 2.588310 2.252521 2.598246 2.463607 2.073121 2.335882 2.942804 2.912822 3.095816 2.590091 2.091024 2.281918 2.299547 2.338784 2.514828 2.641787 2.623758 2.206820 2.518038 2.447856 2.266819 2.307980 2.304881 2.658667 2.440955 2.283755 2.430669 2.322238 2.439140 2.507910 2.568974 2.705370 2.844747 2.807561 2.860715 2.952350 2.861825 2.842836 2.692441 2.883926 2.953162 2.765556 3.036985 3.041617 3.048764 2.977326 2.904130 2.606188 2.642578 2.739164 2.711117 2.683728 2.711869 3.405028 3.400133 3.959938 2.895957 2.949124 2.950201 4.834577 4.849298 5.160202 5.355479 5.355563 57.412230 57.407544 57.408891 57.413025 57.406334 57.407257 57.407221 57.399660 57.396439 57.396559 57.397048 57.391150 57.392630 57.382644 57.389436 80.066889 80.066945 105.851700 105.851680 105.844487 105.838621 105.838508 1.056949310718D+03 PT6013.200S 2018-04-20T16:59:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N 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 -0.163544 -0.179365 -0.170785 -0.177057 -0.174580 0.035244 0.035177 0.363150 0.457410 -0.517489 -0.520248 0.049589 -0.235033 0.344302 -0.393194 0.340471 -0.398866 -0.309949 -0.369616 -0.188961 -0.366929 -0.193247 0.313267 0.298690 0.272446 0.258318 0.254987 0.265698 0.289641 0.245409 0.289934 0.245130 0.00000 -14.22716 -14.22236 -10.01521 -9.99729 -9.99307 -9.96994 -9.96143 -9.96104 -9.96042 -9.96012 -9.95987 -9.95856 -9.95767 -9.95640 -9.95444 -9.95308 -9.94535 -1.12634 -1.12171 -0.97135 -0.96899 -0.96666 -0.84227 -0.83620 -0.78004 -0.76240 -0.75031 -0.73326 -0.71842 -0.66473 -0.66186 -0.64004 -0.60231 -0.58480 -0.57214 -0.54464 -0.52154 -0.51071 -0.50565 -0.48479 -0.48014 -0.47866 -0.47722 -0.47001 -0.46633 -0.46191 -0.44378 -0.43791 -0.43205 -0.42490 -0.41232 -0.40001 -0.39499 -0.38221 -0.37714 -0.36913 -0.36670 -0.35737 -0.35195 -0.34313 -0.31306 -0.28531 -0.28099 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1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13255 0.85914 0.97695 0.87170 1.34371 1.04984 0.96569 0.46217 0.20880 0.35316 1.13277 0.85882 0.99197 0.93087 0.98559 1.25755 1.04132 0.24164 0.38998 0.37076 1.13277 0.85880 0.99340 0.93018 1.36778 0.88432 1.03081 0.44296 0.18547 0.36202 1.13277 0.85881 0.99238 0.93101 0.96710 1.27628 1.04058 0.23031 0.39951 0.36852 1.13277 0.85881 0.99277 0.93055 1.35986 0.89229 1.03150 0.44105 0.19193 0.36292 1.15967 0.83046 0.89554 0.64620 0.98434 0.96239 0.96003 0.13639 0.09154 0.30831 1.15967 0.83046 0.89535 0.64593 0.98192 0.96506 0.96031 0.12933 0.10035 0.30682 1.17438 0.81381 0.75429 0.47973 0.90937 0.91356 0.77542 -0.11759 -0.25910 0.22808 1.17437 0.81391 0.75753 0.42775 0.91651 0.91295 0.77384 -0.16150 -0.33487 0.20549 1.17437 0.81390 0.75494 0.60624 0.90658 0.98708 0.71786 0.11153 0.20725 0.18485 1.17437 0.81391 0.75391 0.60420 0.91073 0.96540 0.73714 0.13240 0.19978 0.21134 1.17458 0.81373 0.78691 0.37458 0.93218 0.85953 0.68929 0.03814 0.04709 0.17989 1.17444 0.81386 0.75986 0.58214 0.92180 0.96552 0.70077 -0.02946 0.16416 0.20038 1.17440 0.81391 0.76657 0.38371 0.83701 0.89689 0.83794 -0.11203 -0.18745 0.22416 1.17441 0.81396 0.75636 0.57453 0.94356 0.92288 0.73366 0.12557 0.07529 0.22634 1.17440 0.81391 0.76637 0.38553 0.84310 0.88943 0.83985 -0.11465 -0.17536 0.21657 1.17440 0.81397 0.75602 0.57555 0.94274 0.92063 0.73744 0.14213 0.09681 0.22194 1.17435 0.81389 0.74972 0.56169 0.91408 0.93145 0.77460 0.02320 0.09835 0.26078 1.17440 0.81401 0.75883 0.57087 0.97001 0.90711 0.72869 0.15142 0.07461 0.20500 1.17440 0.81409 0.75435 0.54004 0.90774 0.94750 0.75506 -0.06230 0.14288 0.23512 1.17440 0.81402 0.75798 0.57476 0.97068 0.90303 0.73316 0.14929 0.07903 0.20429 1.17440 0.81409 0.75533 0.53932 0.91014 0.94642 0.75287 -0.06948 0.14103 0.23466 0.49905 0.16960 0.50478 0.19764 0.50711 0.21367 0.51700 0.25295 0.51619 0.24780 0.51825 0.27281 0.50551 0.20116 0.51350 0.24296 0.50541 0.20087 0.51333 0.24218 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 O O O O O N 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 -0.223718 -0.201281 -0.188514 -0.197267 -0.194436 0.025134 0.024810 0.328062 0.514019 -0.464605 -0.503202 0.104082 -0.253484 0.364886 -0.346564 0.360851 -0.381630 -0.302120 -0.354954 -0.208873 -0.360634 -0.198778 0.331343 0.297580 0.279221 0.230052 0.236012 0.208938 0.293332 0.243533 0.293721 0.244484 0.00000 -4.72495158e-01 -3.42663140e+00 5.07680190e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2010 -8.7096 0.1290 8.7930 -189.0436 -122.6863 -127.1635 -1.7953 -5.5330 0.1350 -42.7458 23.6115 19.1343 -1.7953 -5.5330 0.1350 -3.5960 -62.1670 11.5554 -6.0349 -221.1537 4.1237 1.9761 11.0774 5.5747 -0.7546 -20470.2055 -1329.8210 -154.6588 87.5994 -300.7922 -15.8186 12.4234 -30.3387 10.8620 -2902.4521 -2572.7011 -267.1932 1.2702 -67.0368 -2.7340 0 -1061.7333288 7.093E-9 1.676E-5 -31.7804526,17.5545717,14.2258809,-1.3347544,-4.1136426,0.1003532 C01 [X(C15H10N2O5)] -0.4724952 -3.4266314 0.050768 @ -0.000004262 0.000010417 0.000010517 0.000029197 0.000003763 -0.000002724 0.000015455 -0.000015925 -0.000007099 -0.000008310 -0.000003335 -0.000008127 -0.000006210 -0.000008046 -0.000006706 -0.000073779 -0.000002130 0.000010697 0.000034695 -0.000011389 0.000028205 -0.000014813 -0.000009511 -0.000006978 0.000011934 -0.000001363 -0.000007294 0.000037804 -0.000013089 -0.000004518 -0.000012245 -0.000014271 0.000009248 0.000004553 -0.000030207 0.000004800 -0.000014033 -0.000002846 -0.000014353 0.000034062 0.000068849 0.000004484 -0.000023016 0.000015439 0.000005994 -0.000025970 0.000029942 -0.000011189 0.000001661 0.000000498 0.000005487 0.000001155 0.000017648 -0.000010210 -0.000027800 -0.000034741 -0.000007202 0.000032994 0.000008916 -0.000001119 0.000011760 -0.000005107 -0.000001504 -0.000000294 0.000003064 -0.000002600 -0.000017211 -0.000000342 0.000002606 0.000003964 -0.000001452 0.000000575 0.000000905 -0.000002292 0.000007896 0.000007178 -0.000002164 -0.000008507 -0.000007659 -0.000002879 -0.000002752 0.000009855 0.000005062 0.000014960 -0.000001904 0.000005225 0.000000349 -0.000001667 0.000001915 -0.000001317 0.000004166 -0.000007922 0.000001081 -0.000002164 -0.000001729 -0.000002701 288.1708999999998 AuxInfo=1/0/N:22,20,17,15,21,19,13,18,11,10,9,8,16,14,12,7,6,1,4,5,2,3/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;;;s8;s9;s1s8;s9;s6s10;s8;s7s11;s9;s12s13;s14;s15s19;s16;s17s21;s10;s11;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000298931 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:22,20,17,15,21,19,13,18,11,10,9,8,16,14,12,7,6,1,4,5,2,3/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;;;s8;s9;s1s8;s9;s6s10;s8;s7s11;s9;s12s13;s14;s15s19;s16;s17s21;s10;s11;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31177.inp" -scrdir="/scratch/" chk=000298931-Freq.chk nprocshared=4 mem=3GB #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 000298931 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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| 0.000083 0.000017 0.012245 0.003490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.189956e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1508.2394677772 240 568 240 77 77 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 32 32 32 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 0 288.1708999999998 AuxInfo=1/0/N:22,20,17,15,21,19,13,18,11,10,9,8,16,14,12,7,6,1,4,5,2,3/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;;;s8;s9;s1s8;s9;s6s10;s8;s7s11;s9;s12s13;s14;s15s19;s16;s17s21;s10;s11;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.349809 0.000000 4.879946 2.280715 0.000000 8.673782 14.705619 13.519378 0.000000 7.185870 13.469678 12.039033 2.280939 0.000000 5.105246 1.291017 1.288109 13.567992 12.260069 0.000000 7.438464 13.553064 12.299298 1.290003 1.289594 12.392200 0.000000 2.406373 4.815554 4.195778 9.929027 8.854355 3.795182 8.811737 0.000000 4.300096 9.933942 8.942233 4.824860 4.193029 8.844174 3.800238 5.132472 0.000000 2.793818 3.646862 2.777918 11.080356 9.827201 2.494508 9.913316 1.418326 6.354272 0.000000 5.063359 11.070432 9.888420 3.646990 2.771839 9.923947 2.493123 6.319106 1.421387 7.437586 0.000000 1.273047 6.132589 5.088571 8.583783 7.389676 4.992318 7.422259 1.510537 3.881610 2.499759 4.941706 0.000000 2.836382 8.595081 7.505932 6.111799 5.071217 7.464966 4.972704 3.840946 1.468555 4.972790 2.480804 2.476330 0.000000 4.195156 2.382222 2.384636 12.343539 11.175940 1.490798 11.206145 2.433891 7.558742 1.404204 8.717132 3.794788 6.237092 0.000000 3.709966 5.011992 5.020222 10.247638 9.455351 4.282651 9.231913 1.421187 5.446646 2.446850 6.774876 2.586734 4.405614 2.791858 0.000000 6.453448 12.352101 11.248593 2.381837 2.383210 11.234978 1.489409 7.561929 2.443916 8.743297 1.407212 6.249329 3.773447 9.982989 7.871096 0.000000 5.281627 10.301681 9.592456 5.015698 5.015435 9.319005 4.281762 5.543249 1.427653 6.886067 2.446058 4.572010 2.550345 7.934978 5.499190 2.792354 0.000000 2.407158 7.394675 6.529408 7.355879 6.434154 6.329433 6.270604 2.588207 2.545340 3.851302 3.784067 1.487275 1.369765 5.016328 3.042914 4.981396 3.089601 0.000000 5.076973 2.767290 3.652257 12.620239 11.675249 2.496917 11.558296 2.853858 7.798044 2.469539 9.073330 4.363031 6.622615 1.413188 2.449200 10.239551 7.928445 5.291640 0.000000 4.865194 4.175430 4.805062 11.623577 10.867696 3.781639 10.628669 2.464159 6.838740 2.832469 8.180685 3.873772 5.817980 2.421236 1.413124 9.251858 6.796941 4.453722 1.408983 0.000000 7.155836 12.660114 11.780079 2.771971 3.651360 11.622459 2.496645 7.861529 2.864714 9.149028 2.469614 6.714898 4.332564 10.282991 7.925535 1.410636 2.450174 5.300791 10.353685 9.238146 0.000000 6.633371 11.681222 10.998060 4.183593 4.803186 10.716223 3.782815 6.942473 2.469597 8.291783 2.829712 5.974366 3.833767 9.322033 6.825129 2.420453 1.408238 4.495108 9.258262 8.075505 1.412690 0.000000 2.445765 3.997282 2.462227 11.062354 9.622993 2.717430 9.846435 2.178367 6.499706 1.093899 7.428010 2.678623 5.052900 2.181232 3.439415 8.789910 7.227513 4.149825 3.460548 3.926319 9.350596 8.630213 0.000000 4.814728 11.058585 9.685952 3.962796 2.418011 9.858150 2.682393 6.441834 2.197473 7.413733 1.094491 4.971916 2.707180 8.758336 7.100749 2.164498 3.451513 4.076266 9.272439 8.512950 3.447755 3.923750 7.248079 0.000000 2.438731 8.654302 7.307823 6.236878 4.815585 7.451262 5.000965 4.114548 2.195158 5.012357 2.649988 2.612776 1.100194 6.369748 4.961112 4.054206 3.504932 2.097986 6.966841 6.346866 4.903892 4.664487 4.856789 2.407306 0.000000 4.084194 6.077152 6.095351 9.543945 8.951746 5.376382 8.603795 2.191057 4.834001 3.445250 6.215548 2.836585 4.026920 3.885631 1.094051 7.191992 4.674126 2.723096 3.428757 2.161827 7.106581 5.935881 4.353742 6.683876 4.778749 0.000000 5.188932 9.613142 9.110373 6.084033 6.089543 8.711759 5.376573 4.975398 2.188964 6.362103 3.442094 4.263473 2.794558 7.281859 4.709339 3.887168 1.094906 2.811586 7.128730 5.927295 3.434088 2.163405 6.847402 4.367148 3.875924 3.804382 0.000000 3.367154 7.476346 6.930824 7.599198 6.986049 6.536272 6.631679 2.779528 2.837312 4.170760 4.230966 2.230968 2.150234 5.119151 2.693092 5.228115 2.839238 1.094548 5.101773 4.043631 5.253642 4.208413 4.703713 4.750016 3.089845 2.043945 2.196570 0.000000 6.135964 2.417613 3.969172 13.677873 12.763422 2.690019 12.630260 3.946453 8.858827 3.447474 10.149415 5.454916 7.706809 2.172020 3.453080 11.297260 8.929299 6.368136 1.093043 2.196079 11.366831 10.233483 4.346889 10.362890 8.059683 4.346478 8.086041 6.123672 0.000000 5.836186 4.835016 5.775689 12.001151 11.427742 4.664025 11.082161 3.452797 7.311335 3.926843 8.695308 4.759540 6.450227 3.417497 2.176320 9.660163 7.067301 5.100810 2.170269 1.094411 9.495477 8.249289 5.020670 9.134166 7.097181 2.482207 6.107448 4.494527 2.534010 0.000000 8.244764 13.723274 12.868784 2.427193 3.973471 12.698752 2.693434 8.932144 3.957279 10.230656 3.448724 7.804787 5.424658 11.348431 8.944420 2.170724 3.453077 6.382451 11.379438 10.231004 1.092959 2.199800 10.441952 4.330286 5.969256 8.087942 4.351706 6.286521 12.377628 10.433219 0.000000 7.439537 12.083013 11.580548 4.843686 5.774354 11.195905 4.664971 7.457989 3.457959 8.841029 3.924131 6.655377 4.719072 9.763210 7.146427 3.415604 2.171973 5.170744 9.551147 8.292351 2.171821 1.094431 9.282344 5.018169 5.632496 6.176955 2.485813 4.678550 10.467744 8.326903 2.535600 0.000000 C15H10N2O5 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 0 288.1708999999998 AuxInfo=1/0/N:22,20,17,15,21,19,13,18,11,10,9,8,16,14,12,7,6,1,4,5,2,3/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;;;s8;s9;s1s8;s9;s6s10;s8;s7s11;s9;s12s13;s14;s15s19;s16;s17s21;s10;s11;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9714472 0.0780574 0.0724515 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= 11628 NPrTT= 61218 LenC2= 8888 LenP2D= 28615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.65D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1061.13917228475 -1061.20465430598 -0.065482021234 -1055.22219738024 5.982456925739 -1061.23662328317 -6.014425902929 -1058.97449258062 2.262130702552 -1061.64190614124 -2.667413560624 -1060.86414911665 0.777757024594 -1061.60598903920 -0.741839922553 -1061.62674794916 -0.020758909957 -1061.72713204588 -0.100384096724 -1061.73181036060 -0.004678314718 -1061.73298559299 -0.001175232384 -1061.73329100316 -0.000305410174 -1061.73332077641 -0.000029773247 -1061.73332526058 -0.000004484171 -1061.73331268518 0.000012575400 -1061.73332945941 -0.000016774235 -1061.73332795745 0.000001501966 -1061.73332878986 -0.000000832411 -1061.73333116224 -0.000002372386 -1061.73333121434 -0.000000052091 -1061.73333121511 -0.000000000769 -1061.73333121528 -0.000000000174 -1061.73333121547 -0.000000000188 -1061.73333121547 -0.000000000005 -1061.73333122 25 1.056949293129e+03 -5.495861414110e+03 1.868939321988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.27D-14 1.01D-09 XBig12= 1.27D+03 1.85D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.27D-14 1.01D-09 XBig12= 9.47D+02 7.98D+00. 96 vectors produced by pass 2 Test12= 1.27D-14 1.01D-09 XBig12= 1.99D+00 9.86D-02. 96 vectors produced by pass 3 Test12= 1.27D-14 1.01D-09 XBig12= 2.32D-03 3.95D-03. 89 vectors produced by pass 4 Test12= 1.27D-14 1.01D-09 XBig12= 5.47D-07 6.37D-05. 29 vectors produced by pass 5 Test12= 1.27D-14 1.01D-09 XBig12= 5.06D-11 5.11D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.01D-09 XBig12= 1.41D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 505 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.778 1.730 211.066 0.525 0.728 74.505 757.253 9.113 571.922 6.024 3.199 113.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2681.600S 2018-04-20T17:10:31.000+02:00 -18.81668 -18.81657 -18.81215 -18.81176 -18.77419 -14.22716 -14.22236 -10.01521 -9.99729 -9.99308 -9.96994 -9.96143 -9.96104 -9.96042 -9.96012 -9.95988 -9.95856 -9.95767 -9.95640 -9.95445 -9.95308 -9.94535 -1.12634 -1.12171 -0.97135 -0.96899 -0.96667 -0.84227 -0.83620 -0.78004 -0.76240 -0.75031 -0.73326 -0.71842 -0.66473 -0.66186 -0.64004 -0.60231 -0.58480 -0.57214 -0.54464 -0.52154 -0.51071 -0.50565 -0.48479 -0.48014 -0.47866 -0.47722 -0.47001 -0.46633 -0.46191 -0.44378 -0.43791 -0.43205 -0.42491 -0.41232 -0.40001 -0.39499 -0.38221 -0.37714 -0.36913 -0.36670 -0.35737 -0.35195 -0.34313 -0.31306 -0.28531 -0.28099 -0.28039 -0.27901 -0.27217 -0.26983 -0.26748 -0.25429 -0.24989 -0.24929 -0.23047 -0.15616 -0.15037 -0.14607 -0.09552 -0.07595 -0.07011 -0.04198 0.00567 0.03555 0.03915 0.04985 0.06465 0.07670 0.08186 0.09165 0.09454 0.10484 0.10983 0.11641 0.12462 0.13301 0.14009 0.14290 0.15457 0.16497 0.16640 0.17037 0.18485 0.19740 0.20389 0.20541 0.21282 0.22108 0.22600 0.23040 0.23380 0.23860 0.24051 0.25686 0.27350 0.27546 0.27941 0.28400 0.28681 0.29440 0.29599 0.29953 0.30670 0.31554 0.32041 0.32266 0.32983 0.33098 0.33347 0.34175 0.34484 0.35034 0.35550 0.36124 0.36776 0.36868 0.37605 0.39031 0.39249 0.40252 0.42034 0.42786 0.43850 0.44282 0.44624 0.45608 0.45916 0.46059 0.47602 0.48782 0.49941 0.51922 0.52309 0.52539 0.53208 0.53778 0.54446 0.54710 0.57435 0.57700 0.58720 0.59445 0.61138 0.62047 0.62783 0.63091 0.65101 0.66055 0.66490 0.67127 0.68221 0.69321 0.70710 0.71965 0.72420 0.75385 0.77819 0.78174 0.80171 0.80793 0.81813 0.83034 0.84757 0.88242 0.89326 0.90361 0.91613 0.92997 0.93906 0.94667 0.95748 0.97888 1.01650 1.03053 1.04294 1.05554 1.05791 1.10796 1.11741 1.14875 1.16582 1.20464 1.23097 1.26509 1.29008 1.34207 1.35798 1.35894 1.39812 1.42328 1.46098 1.53175 1.53561 1.64678 1.72781 1.73553 22.20624 22.35166 22.45895 22.48950 22.50689 22.51247 22.55211 22.58478 22.60156 22.64315 22.66828 22.67371 22.72065 22.73852 22.74673 31.32516 31.32978 41.43271 41.43749 41.52430 41.53721 41.54308 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 O O O O O N 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 -0.223719 -0.201281 -0.188513 -0.197268 -0.194437 0.025139 0.024809 0.328058 0.514018 -0.464586 -0.503203 0.104060 -0.253495 0.364871 -0.346553 0.360857 -0.381620 -0.302103 -0.354951 -0.208867 -0.360640 -0.198785 0.331335 0.297580 0.279225 0.230051 0.236009 0.208935 0.293336 0.243532 0.293720 0.244486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N N C C C C C C C C C C C C C C C -0.223719 -0.201281 -0.188513 -0.197268 -0.194437 0.025139 0.024809 0.328058 0.514018 -0.133252 -0.205623 0.104060 0.025730 0.364871 -0.116502 0.360857 -0.145612 -0.093168 -0.061615 0.034665 -0.066920 0.045701 0.00000 4.77354880e-01 3.42631696e+00 -9.11362016e-03 4.15778421e+02 1.72967041e+00 2.11065818e+02 5.24733215e-01 7.27853848e-01 7.45051942e+01 -3.1058 0.0004 0.0005 0.0008 1.6822 5.0739 10.1215 16.8089 39.8485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0316 16.7939 39.8448 50.3281 52.9922 92.3246 97.8470 120.9557 140.9851 159.8950 168.8696 191.0053 219.1834 264.1389 277.9291 306.7091 365.1757 385.4278 415.6740 422.0105 425.7241 460.8213 489.8064 516.3764 518.2273 548.1191 571.4853 642.1258 650.9605 657.1806 679.6353 686.2147 693.1076 700.8979 741.6175 751.1603 794.3223 817.5049 822.6292 872.6119 882.4051 909.3594 937.5834 943.0141 949.1565 981.8737 987.4604 988.6259 1002.3938 1003.9799 1017.1836 1052.2114 1078.4826 1088.5842 1090.2768 1093.0313 1177.2687 1182.8670 1200.7924 1210.6980 1226.8444 1228.3487 1278.1891 1300.6735 1306.8002 1328.1036 1377.2145 1379.0408 1392.3161 1396.4047 1431.0051 1437.6280 1473.8092 1480.7359 1527.1886 1577.8539 1587.3548 1611.6197 1613.9352 1640.2451 3102.6939 3143.1751 3146.6082 3152.7846 3165.0487 3167.3401 3168.8213 3176.6472 3187.7878 3188.8530 6.2299 10.4109 8.5130 12.4655 13.8959 5.7758 3.7894 7.3059 9.7626 5.3773 4.7373 3.6958 8.9879 5.9454 3.3313 8.3135 8.8829 8.6191 6.1007 3.3845 3.2148 5.4303 7.7860 5.2286 5.6834 5.0929 6.7797 7.0610 4.7636 8.2126 2.3203 9.0676 2.2696 4.7985 4.4883 10.7886 9.3337 1.5029 1.6055 5.8868 1.9616 3.8864 1.4434 1.4471 1.4363 1.4762 6.0978 6.0913 1.3677 1.3685 1.2462 2.6952 1.7129 1.9260 2.0873 1.5930 1.1733 1.1579 4.4440 2.9580 3.4866 2.8116 1.3843 1.5067 2.0958 1.4462 10.3225 11.3622 6.1709 6.0430 3.2015 3.3568 2.6392 2.7046 10.1993 6.1605 6.8331 7.0698 6.8800 5.6980 1.0899 1.0895 1.0878 1.0882 1.0936 1.0933 1.0931 1.0921 1.0970 1.0966 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