Gaussian 09 GINC-KIMIK2031 CBGUSER 000221598 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1099999999999 0 1 AuxInfo=1/0/N:14,16,9,10,13,12,15,11,7,6,5,8,3,4,1,2/E:(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:24OOO1O1NN2N2NCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s3s4;s5;s1s9;s1s5s7;s2;s6s12;s12;s2s8;s14s15;s9;s9;s10;s10;s13;s14;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13625.inp" -scrdir="/scratch/" chk=000221598.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 000221598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 7 7 8 9 9 9 10 10 12 12 13 14 14 15 16 10 11 12 15 8 8 6 9 11 13 11 24 15 10 17 18 19 20 13 14 21 16 22 16 23 1.4608 1.3994 1.4023 1.4079 1.2214 1.2168 1.3296 1.4987 1.4425 1.3131 1.2739 1.0164 1.4503 1.5341 1.1117 1.1115 1.1031 1.1031 1.4495 1.3843 1.0984 1.4272 1.0784 1.3813 1.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 6 6 9 5 11 3 3 4 5 5 5 10 10 17 1 1 1 9 9 19 1 1 5 2 2 13 6 6 12 12 12 16 2 2 8 14 14 15 1 2 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 15 9 11 11 13 24 4 15 15 10 17 18 17 18 18 9 19 20 19 20 20 5 7 7 13 14 14 12 21 21 16 22 22 8 16 16 15 23 23 112.3157 104.4304 127.8028 121.0152 111.1564 121.83 120.5102 125.7439 116.2867 117.9694 103.2617 110.3321 110.5643 112.4291 112.4298 107.8122 106.1877 105.3409 105.3516 114.1039 114.0777 110.8663 107.0776 123.8551 129.0669 112.7879 110.8792 136.3329 116.6929 128.1292 115.1779 107.0563 126.3642 126.5796 114.7416 111.3334 133.925 106.3008 126.7633 126.936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 15 15 12 12 9 11 6 6 6 11 11 11 6 6 9 9 5 5 24 24 3 3 4 4 5 5 5 17 17 17 18 18 18 2 2 14 14 2 2 13 13 12 12 22 22 2 2 8 8 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 11 11 12 12 15 15 6 6 9 9 9 9 9 9 11 11 11 11 13 13 11 11 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 9 19 20 5 7 13 14 8 16 13 13 10 17 18 10 17 18 1 7 1 7 12 21 1 5 2 16 2 16 1 19 20 1 19 20 1 19 20 6 21 6 21 16 22 16 22 15 23 15 23 14 23 14 23 -0.0846 -121.4573 121.2633 -0.1032 -179.884 179.9904 -0.0001 -179.9961 0.0038 -1.0747 -179.0661 -178.4544 61.1895 -57.9831 -0.3002 -120.6563 120.1711 178.5578 -1.6767 0.2595 -179.975 -179.6008 0.3653 0.002 -179.728 -179.9873 0.0129 0.014 -179.9858 0.2257 115.7998 -115.3473 119.1386 -125.2874 3.5656 -118.9641 -3.3901 125.4629 -179.9606 0.0689 0.0266 -179.9439 -0.0034 -179.9944 -179.9908 0.0182 0.0055 -179.9972 179.9965 -0.0063 -0.0059 179.9969 179.994 -0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5357 LenP2D= 17948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.06D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00440 0.00840 0.01026 0.01159 0.01433 0.01645 0.01772 0.01783 0.01848 0.01962 0.01972 0.02098 0.02139 0.02296 0.02985 0.03358 0.04212 0.04547 0.05506 0.05853 0.08139 0.09013 0.09938 0.11408 0.11640 0.14213 0.15872 0.16004 0.16019 0.20699 0.22486 0.22681 0.22962 0.24240 0.24815 0.24974 0.25000 0.25002 0.25111 0.26918 0.28567 0.29976 0.31626 0.32368 0.32434 0.32723 0.33344 0.33423 0.34055 0.36037 0.36178 0.36287 0.38298 0.38481 0.39734 0.40613 0.43551 0.44176 0.44823 0.46530 0.48761 0.58719 0.64604 0.67846 0.77405 0.95942 RFO step: Lambda=-8.64082642D-06. 1 2 3 0.00182961 0.00000235 0.00000000 0.00000633 0.00000617 0.00000617 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 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 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 2.81959 2.68134 2.66968 2.64668 2.45781 2.44457 2.56030 2.80048 2.69439 2.50679 2.42777 1.95246 2.70194 2.93007 2.09153 2.09151 2.08125 2.08133 2.72378 2.65432 2.08190 2.69892 2.05411 2.63582 2.05329 1.93240 1.84315 2.20939 2.09475 1.97904 2.07928 1.99813 2.18332 2.02478 2.07508 1.79092 1.92688 1.92764 1.96240 1.96207 1.89279 1.85243 1.87538 1.87555 1.96693 1.96681 1.92084 1.86998 2.21832 2.19489 2.01551 1.91400 2.35368 2.06083 2.19318 2.02918 1.87164 2.17856 2.23299 2.05956 1.93694 2.28668 1.85906 2.23594 2.18819 -0.00318 -2.11151 2.10508 0.00119 -3.14068 3.14139 -0.00010 -3.14154 0.00001 -0.00023 3.14136 3.13831 1.04333 -1.04991 -0.00328 -2.09826 2.09169 -3.14014 0.00173 0.00145 -3.13987 3.14144 -0.00014 0.00067 -3.14125 3.14022 -0.00132 0.00090 -3.14064 0.00373 2.05186 -2.04454 2.07390 -2.16116 0.02564 -2.06719 -0.01906 2.16773 3.14110 -0.00051 -0.00062 3.14095 0.00016 -3.14147 -3.14130 0.00026 -0.00015 -3.14151 3.14148 0.00012 0.00009 3.14145 -3.14155 -0.00019 0.00039 0.00024 -0.00002 0.00015 0.00131 0.00141 0.00047 -0.00018 -0.00025 0.00039 0.00002 0.00018 0.00001 0.00018 -0.00005 -0.00004 -0.00004 -0.00004 -0.00002 0.00034 0.00001 0.00008 0.00012 0.00014 0.00014 -0.00024 0.00015 -0.00012 -0.00004 0.00016 0.00018 -0.00027 -0.00002 -0.00006 0.00009 -0.00002 0.00001 -0.00004 0.00001 0.00005 -0.00001 -0.00001 0.00007 0.00008 -0.00006 -0.00006 -0.00002 0.00011 0.00033 -0.00043 0.00025 -0.00012 -0.00013 0.00017 -0.00016 -0.00001 0.00002 -0.00007 0.00005 0.00022 -0.00009 -0.00013 0.00003 0.00007 -0.00010 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 0.00011 0.00011 -0.00010 -0.00011 0.00000 0.00005 -0.00006 0.00000 0.00005 -0.00006 0.00004 0.00009 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00053 0.00099 0.00078 -0.00063 0.00270 0.00254 0.00116 -0.00050 -0.00048 0.00061 0.00079 0.00092 -0.00090 0.00067 -0.00015 -0.00012 0.00004 0.00003 -0.00074 0.00051 0.00013 0.00037 0.00021 0.00000 0.00010 -0.00063 0.00048 -0.00021 -0.00044 0.00065 -0.00030 -0.00189 -0.00036 -0.00003 0.00027 -0.00034 0.00044 0.00020 -0.00048 -0.00039 0.00055 0.00026 0.00018 0.00008 -0.00013 -0.00015 -0.00020 0.00005 0.00124 -0.00129 0.00118 -0.00074 -0.00045 0.00077 -0.00094 0.00017 0.00025 -0.00056 0.00031 0.00113 0.00012 -0.00125 -0.00010 0.00034 -0.00023 0.00025 0.00017 0.00026 0.00001 0.00008 0.00003 0.00001 -0.00002 -0.00004 0.00117 -0.00016 -0.00082 -0.00028 -0.00137 0.00043 0.00098 -0.00011 0.00087 0.00080 -0.00030 -0.00036 0.00003 0.00031 -0.00021 -0.00014 0.00101 0.00104 -0.00110 -0.00107 -0.00039 -0.00008 -0.00057 -0.00031 0.00000 -0.00049 -0.00024 0.00007 -0.00042 0.00026 0.00001 0.00029 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00006 0.00001 0.00003 -0.00002 0.00064 -0.00024 -0.00067 0.00047 0.00002 0.00014 0.00009 -0.00036 -0.00028 0.00012 -0.00033 -0.00020 -0.00036 0.00009 -0.00001 -0.00002 -0.00015 -0.00014 0.00027 0.00039 -0.00008 -0.00053 0.00012 0.00055 0.00021 -0.00040 -0.00012 -0.00017 0.00010 0.00007 0.00020 -0.00060 -0.00032 0.00006 0.00025 -0.00002 -0.00024 -0.00053 0.00046 0.00058 -0.00026 0.00000 0.00059 0.00062 -0.00042 -0.00039 -0.00027 0.00035 -0.00010 -0.00025 -0.00010 0.00037 -0.00027 -0.00019 -0.00001 0.00019 -0.00016 -0.00012 0.00028 0.00010 -0.00021 0.00011 0.00012 0.00040 -0.00053 -0.00056 -0.00037 -0.00069 0.00037 -0.00002 -0.00005 0.00002 0.00005 0.00010 0.00059 0.00125 0.00031 -0.00010 0.00073 -0.00031 -0.00072 0.00011 -0.00060 -0.00021 -0.00003 0.00036 0.00129 0.00064 0.00034 -0.00012 0.00012 0.00006 0.00007 0.00001 0.00050 0.00099 -0.00003 0.00043 0.00091 -0.00011 0.00087 0.00135 0.00033 -0.00052 0.00006 -0.00062 -0.00004 -0.00013 -0.00006 -0.00003 0.00004 0.00019 0.00004 0.00011 -0.00003 -0.00018 -0.00004 -0.00013 0.00001 0.00117 0.00075 0.00011 -0.00016 0.00272 0.00268 0.00125 -0.00085 -0.00076 0.00073 0.00047 0.00072 -0.00126 0.00075 -0.00016 -0.00014 -0.00011 -0.00011 -0.00047 0.00090 0.00005 -0.00016 0.00033 0.00055 0.00031 -0.00103 0.00036 -0.00038 -0.00034 0.00072 -0.00011 -0.00249 -0.00064 0.00008 0.00056 -0.00036 0.00020 -0.00034 -0.00002 0.00019 0.00028 0.00026 0.00077 0.00069 -0.00055 -0.00053 -0.00047 0.00040 0.00114 -0.00154 0.00108 -0.00037 -0.00071 0.00058 -0.00094 0.00036 0.00009 -0.00068 0.00059 0.00123 -0.00010 -0.00114 0.00002 0.00074 -0.00076 -0.00031 -0.00021 -0.00043 0.00039 0.00006 -0.00003 0.00003 0.00004 0.00006 0.00176 0.00109 -0.00051 -0.00038 -0.00064 0.00013 0.00026 -0.00001 0.00027 0.00059 -0.00032 0.00000 0.00131 0.00095 0.00013 -0.00026 0.00113 0.00111 -0.00104 -0.00106 0.00011 0.00090 -0.00061 0.00012 0.00091 -0.00060 0.00063 0.00142 -0.00009 -0.00025 0.00007 -0.00033 0.00000 -0.00010 -0.00003 -0.00003 0.00004 0.00014 0.00005 0.00006 -0.00003 -0.00012 -0.00004 -0.00010 -0.00001 2.82076 2.68209 2.66979 2.64652 2.46053 2.44724 2.56155 2.79962 2.69363 2.50752 2.42824 1.95318 2.70068 2.93082 2.09136 2.09137 2.08113 2.08122 2.72331 2.65522 2.08194 2.69876 2.05444 2.63637 2.05359 1.93137 1.84350 2.20901 2.09442 1.97976 2.07917 1.99564 2.18269 2.02485 2.07565 1.79057 1.92707 1.92731 1.96238 1.96227 1.89307 1.85270 1.87615 1.87624 1.96638 1.96627 1.92037 1.87038 2.21946 2.19335 2.01659 1.91363 2.35297 2.06141 2.19223 2.02954 1.87172 2.17788 2.23358 2.06079 1.93685 2.28554 1.85908 2.23668 2.18743 -0.00349 -2.11172 2.10465 0.00158 -3.14062 3.14136 -0.00008 -3.14150 0.00007 0.00154 -3.14074 3.13780 1.04295 -1.05055 -0.00315 -2.09800 2.09168 -3.13987 0.00232 0.00113 -3.13987 -3.14044 0.00082 0.00080 -3.14150 3.14135 -0.00022 -0.00014 3.14148 0.00384 2.05276 -2.04514 2.07402 -2.16024 0.02504 -2.06657 -0.01764 2.16764 3.14085 -0.00044 -0.00096 3.14094 0.00006 -3.14150 -3.14133 0.00030 -0.00002 -3.14146 3.14154 0.00009 -0.00003 3.14142 3.14154 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001412 0.000216 0.006847 0.001830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.375399e-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 1 1 2 2 3 4 5 5 5 6 7 7 8 9 9 9 10 10 12 12 13 14 14 15 16 10 11 12 15 8 8 6 9 11 13 11 24 15 10 17 18 19 20 13 14 21 16 22 16 23 1.4921 1.4189 1.4127 1.4006 1.3006 1.2936 1.3549 1.4819 1.4258 1.3265 1.2847 1.0332 1.4298 1.5505 1.1068 1.1068 1.1013 1.1014 1.4414 1.4046 1.1017 1.4282 1.087 1.3948 1.0866 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0013|-DE/DX = 0.0014|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 10 12 6 6 9 5 11 3 3 4 5 5 5 10 10 17 1 1 1 9 9 19 1 1 5 2 2 13 6 6 12 12 12 16 2 2 8 14 14 15 1 2 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 15 9 11 11 13 24 4 15 15 10 17 18 17 18 18 9 19 20 19 20 20 5 7 7 13 14 14 12 21 21 16 22 22 8 16 16 15 23 23 110.7182 105.6044 126.5889 120.0206 113.3905 119.1337 114.4844 125.0953 116.0111 118.8935 102.6123 110.402 110.4458 112.4373 112.4186 108.4489 106.1366 107.4515 107.4609 112.6969 112.6897 110.0558 107.1419 127.1002 125.7578 115.48 109.664 134.856 118.0766 125.6598 116.2636 107.2368 124.8223 127.9409 118.0042 110.9787 131.0171 106.516 128.1101 125.3739 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 11 11 11 10 10 15 15 12 12 9 11 6 6 6 11 11 11 6 6 9 9 5 5 24 24 3 3 4 4 5 5 5 17 17 17 18 18 18 2 2 14 14 2 2 13 13 12 12 22 22 2 2 8 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 10 10 10 11 11 12 12 15 15 6 6 9 9 9 9 9 9 11 11 11 11 13 13 11 11 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 9 19 20 5 7 13 14 8 16 13 13 10 17 18 10 17 18 1 7 1 7 12 21 1 5 2 16 2 16 1 19 20 1 19 20 1 19 20 6 21 6 21 16 22 16 22 15 23 15 23 14 23 14 -0.1824 -120.9807 120.6124 0.0682 -179.9475 179.9882 -0.006 -179.9972 0.0004 -0.0129 -180.0133 179.8119 59.7783 -60.1556 -0.1877 -120.2214 119.8448 -179.9165 0.0989 0.0832 -179.9014 -180.009 -0.0078 0.0384 -179.9801 179.9211 -0.0758 0.0513 180.0543 0.2135 117.5628 -117.1432 118.8256 -123.8251 1.4688 -118.4415 -1.0922 124.2018 179.972 -0.0291 -0.0358 179.9631 0.0092 -179.9928 -179.9833 0.0147 -0.0087 -179.995 179.9934 0.007 0.0052 179.992 180.0023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:14,16,9,10,13,12,15,11,7,6,5,8,3,4,1,2/E:(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:24OOO1O1NN2N2NCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s3s4;s5;s1s9;s1s5s7;s2;s6s12;s12;s2s8;s14s15;s9;s9;s10;s10;s13;s14;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.963793 0.000000 10.361506 3.506187 0.000000 9.458987 2.618216 2.169973 0.000000 2.285818 4.684581 8.078438 7.211279 0.000000 3.546857 3.570778 6.845545 6.171365 1.329604 0.000000 2.359526 6.430313 9.461728 9.048311 2.453563 2.934506 0.000000 9.357776 2.407235 1.221371 1.216828 7.073598 5.900300 8.648099 0.000000 2.395189 5.147604 8.651786 7.433812 1.498740 2.541051 3.668811 7.538802 0.000000 1.460848 6.651711 10.147456 8.967524 2.377899 3.684405 3.591740 9.052022 1.534057 0.000000 1.399411 5.971225 9.246455 8.550402 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5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13238 0.85930 0.95324 0.87570 1.13735 1.19413 1.09966 0.35271 0.36118 0.27225 1.13242 0.85919 0.96290 0.89283 0.99331 1.21607 1.20543 0.18669 0.40931 0.37497 1.13260 0.85893 0.98196 0.90958 1.04112 1.11408 1.19357 0.23946 0.35389 0.36917 1.13261 0.85891 0.98354 0.90772 1.37397 1.00549 0.96828 0.42715 0.28807 0.23230 1.15917 0.83112 0.82698 0.69477 0.92413 1.11007 1.03620 0.11684 0.30486 0.21648 1.15978 0.83022 0.89707 0.74894 0.85764 0.97234 1.07391 -0.10203 0.24563 0.23806 1.15958 0.83066 0.87363 0.71456 1.09861 0.94233 0.94486 0.24691 0.28640 0.21352 1.15945 0.83060 0.89905 0.53876 1.00659 0.99907 0.99485 0.13550 0.21350 0.15734 1.17428 0.81430 0.73412 0.63737 0.88164 0.90649 0.85870 0.06760 0.16875 0.12387 1.17437 0.81417 0.74814 0.62214 0.89635 0.89991 0.80828 0.09090 0.16177 0.10524 1.17450 0.81447 0.79432 0.13712 0.77335 0.85277 0.87401 0.17112 0.11901 0.06351 1.17447 0.81389 0.78270 0.34185 0.83734 0.85210 0.84150 -0.13492 0.10419 0.01931 1.17425 0.81421 0.75639 0.52641 0.87126 0.87115 0.89870 -0.00525 0.24194 0.22823 1.17430 0.81420 0.75361 0.51321 0.90031 0.85190 0.89838 0.06591 0.18914 0.16528 1.17434 0.81408 0.77759 0.26353 0.72959 0.91225 0.89962 -0.03571 0.14824 0.08702 1.17435 0.81418 0.75864 0.50005 0.93283 0.82888 0.87033 0.08736 0.19242 0.15072 0.50866 0.23456 0.50868 0.23555 0.51400 0.24251 0.51404 0.24236 0.50956 0.24474 0.50905 0.19175 0.50859 0.19949 0.49686 0.22938 7.0460 -1.1951 0.9375 7.2079 -107.3222 -88.7885 -90.6744 -12.7213 21.8871 -1.2074 -11.7272 6.8065 4.9206 -12.7213 21.8871 -1.2074 203.1192 -44.5063 -48.7754 0.2096 -17.9786 -37.5939 23.8691 -3.5965 -18.1387 -15.0969 -7317.4922 -355.0983 -602.5168 8.8561 489.4155 56.6912 148.0437 254.4382 155.3539 -1058.6034 -1115.7424 -152.3114 11.6564 86.6850 -2.5569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:14,16,9,10,13,12,15,11,7,6,5,8,3,4,1,2/E:(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:24OOO1O1NN2N2NCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s3s4;s5;s1s9;s1s5s7;s2;s6s12;s12;s2s8;s14s15;s9;s9;s10;s10;s13;s14;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.003399 0.000000 10.453604 3.584701 0.000000 9.591690 2.714464 2.302103 0.000000 2.288842 4.725457 8.166416 7.351248 0.000000 3.571480 3.623401 6.920502 6.324676 1.354851 0.000000 2.421361 6.418873 9.463369 9.133281 2.413355 2.857384 0.000000 9.412809 2.426200 1.300615 1.293610 7.127034 5.952528 8.636401 0.000000 2.432352 5.100955 8.678390 7.484629 1.481949 2.534836 3.663000 7.515770 0.000000 1.492060 6.632286 10.198845 9.034539 2.367228 3.697553 3.642155 9.053371 1.550526 0.000000 1.418904 6.007470 9.320643 8.683092 1.425812 2.408635 1.284723 8.359930 2.430391 2.395301 0.000000 5.905713 1.412733 4.552013 4.097103 3.623205 2.374238 5.067761 3.590594 4.325522 5.770314 4.781863 0.000000 4.593604 2.413571 5.893036 5.064928 2.311991 1.326534 4.182223 4.819778 2.884187 4.342245 3.618498 1.441362 0.000000 6.592523 2.303086 4.274355 4.557230 4.415545 3.061395 5.247383 3.673732 5.404605 6.728536 5.302779 1.404607 2.628000 0.000000 8.137347 1.400563 2.316679 2.346310 5.849827 4.614470 7.233704 1.429806 6.400926 7.905759 7.020419 2.240952 3.581758 2.262284 0.000000 7.966119 2.303453 2.917905 3.687353 5.741539 4.402139 6.674768 2.570512 6.589007 7.993927 6.707243 2.280699 3.712551 1.428209 1.394816 0.000000 3.196174 4.885564 8.434269 7.117101 2.136519 2.877685 4.341479 7.240421 1.106788 2.222406 3.174703 4.285972 2.913773 5.455482 6.215418 6.533809 0.000000 3.193292 4.892070 8.439990 7.123791 2.137065 2.880603 4.339128 7.246829 1.106781 2.222168 3.172716 4.291339 2.919181 5.459749 6.221395 6.538716 1.795898 0.000000 2.103531 7.188233 10.748603 9.504775 3.125612 4.406116 4.294045 9.584380 2.221470 1.101349 3.114990 6.394445 4.975706 7.383228 8.480491 8.619870 2.997689 2.397671 0.000000 2.103684 7.183184 10.743255 9.500042 3.122519 4.401606 4.291514 9.579026 2.221413 1.101390 3.112647 6.389293 4.971204 7.377701 8.475056 8.614193 2.397959 2.999338 1.804994 0.000000 4.755082 2.552841 6.134743 4.893347 2.644166 2.162722 4.874358 4.936388 2.600724 4.150540 4.065905 2.167160 1.101692 3.529703 3.916709 4.388737 2.423677 2.430622 4.698475 4.694842 0.000000 6.296127 3.345719 5.182934 5.637480 4.305022 2.998239 4.622034 4.708008 5.513894 6.672029 4.921238 2.213178 3.044696 1.086988 3.321335 2.265030 5.688728 5.691830 7.351718 7.346216 4.092158 0.000000 8.853221 3.345030 2.820990 4.227684 6.679919 5.326694 7.371402 2.968461 7.610015 8.977595 7.542987 3.339118 4.752529 2.266245 2.209260 1.086552 7.575924 7.580525 9.611204 9.605336 5.469256 2.767134 0.000000 2.575946 7.452058 10.467972 10.166474 3.298706 3.881930 1.033197 9.660929 4.372363 4.006884 1.954035 6.098400 5.203399 6.228565 8.253518 7.651541 5.076366 5.073424 4.564287 4.562349 5.852477 5.538621 8.303536 0.000000 1.7680924 0.1831656 0.1663287 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5348 LenP2D= 17915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.00D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -827.948999597606 -827.961479816119 -0.012480218513 -825.586072465820 2.375407350299 -828.000340059086 -2.414267593266 -828.273216266551 -0.272876207466 -827.815026470857 0.458189795694 -828.291967759172 -0.476941288314 -828.327177357923 -0.035209598751 -828.353087067452 -0.025909709529 -828.353423652917 -0.000336585465 -828.353542092374 -0.000118439457 -828.353547014645 -0.000004922271 -828.353576687762 -0.000029673117 -828.353522355436 0.000054332326 -828.353581578012 -0.000059222576 -828.353584722665 -0.000003144653 -828.353585054729 -0.000000332063 -828.353585117784 -0.000000063055 -828.353585128512 -0.000000010728 -828.353585129824 -0.000000001312 -828.353585130180 -0.000000000357 -828.353585130215 -0.000000000035 -828.353585130217 -0.000000000002 -828.353585130 23 8.256198238348e+02 -3.980881698433e+03 1.305430820722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77211578e+00 -4.70203328e-01 3.68839324e-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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.010077624 0.004401816 -0.006923699 -0.009237288 0.004820374 -0.005588794 -0.084576555 0.037669457 -0.042653548 0.008907779 -0.060434996 0.081903149 0.027583951 -0.002559334 0.003034802 -0.003812979 0.006388155 -0.009296274 -0.027698088 0.003440876 -0.002538403 0.066280203 0.022727741 -0.038205186 -0.013758317 -0.002584814 0.003664832 0.009891244 -0.003691717 0.004096279 0.002406373 0.000741143 -0.001934362 0.017568581 -0.011519495 0.014216927 -0.010786873 0.003109150 -0.003069404 -0.004090305 0.005449462 -0.007076279 0.002384278 -0.007534798 0.010064087 -0.001053999 0.001384701 -0.001744804 0.000544727 0.003197009 -0.000526827 0.000150661 -0.000094852 -0.003263870 -0.002604176 -0.004878794 0.003482286 -0.002396823 -0.001605553 0.005836535 0.003873356 -0.001698199 0.001654063 0.004924774 0.002055916 -0.003352513 -0.004968565 0.001888502 -0.002069765 0.010390419 -0.000671749 0.000290770 0.084576555 0.020721058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.373472454624 -828.373638161674 -0.000165707049 -828.373528160378 0.000110001296 -828.373645226759 -0.000117066381 -828.373657368683 -0.000012141924 -828.373658268612 -0.000000899929 -828.373658663448 -0.000000394836 -828.373658679856 -0.000000016408 -828.373658681121 -0.000000001265 -828.373658681267 -0.000000000146 -828.373658681325 -0.000000000058 -828.373658681330 -0.000000000005 -828.373658681 12 8.249264527308e+02 -3.964084384748e+03 1.297480879191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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0.30787 0.24931 1.15918 0.83111 0.82915 0.68966 0.92319 1.11016 1.03704 0.12844 0.30067 0.20520 1.15988 0.83013 0.90272 0.77463 0.84317 0.96236 1.06360 -0.08654 0.24421 0.23534 1.15973 0.83047 0.88585 0.75440 1.07512 0.93528 0.93292 0.24296 0.28566 0.21169 1.15960 0.83056 0.89008 0.62768 0.98115 0.97884 0.97166 0.13001 0.22418 0.15692 1.17428 0.81429 0.73427 0.64160 0.88503 0.90638 0.85957 0.07590 0.16714 0.12175 1.17441 0.81416 0.74693 0.63673 0.88196 0.90027 0.80516 0.09264 0.15671 0.10434 1.17452 0.81443 0.79797 0.13315 0.76968 0.85169 0.87283 0.17431 0.11927 0.05737 1.17448 0.81391 0.78104 0.35429 0.84074 0.84627 0.83340 -0.13491 0.10755 0.02279 1.17426 0.81420 0.75706 0.52576 0.87499 0.86613 0.89452 -0.01674 0.24035 0.22228 1.17433 0.81420 0.75459 0.52506 0.90060 0.84196 0.88990 0.05884 0.18917 0.16463 1.17433 0.81414 0.77755 0.24487 0.73692 0.90848 0.89785 -0.06307 0.14807 0.09074 1.17438 0.81417 0.75975 0.50876 0.93388 0.82195 0.86315 0.08629 0.19085 0.15031 0.51059 0.22907 0.51059 0.22887 0.51391 0.24333 0.51391 0.24333 0.50921 0.24569 0.50515 0.19890 0.50463 0.20174 0.49506 0.23666 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 O O O O N N N N C C C C C C C C H H H H H H H H -0.247186 -0.225736 -0.222538 -0.208071 -0.213793 0.070495 -0.314080 0.049317 -0.380218 -0.313312 0.234785 0.360429 -0.352798 -0.313288 0.270112 -0.303488 0.260343 0.260540 0.242763 0.242756 0.245100 0.295951 0.293632 0.268285 0.00000 3.03072440e+00 -4.83995100e-01 3.54635937e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7033 -1.2302 0.9014 7.8528 -112.1350 -89.3006 -91.2796 -13.3747 23.3248 -1.0716 -14.5633 8.2711 6.2922 -13.3747 23.3248 -1.0716 219.6458 -45.9541 -47.6850 0.9303 -18.3789 -39.8000 26.3415 -4.7313 -17.2191 -15.8778 -7564.4322 -359.1523 -612.4049 -10.9540 536.2124 45.6341 151.7166 273.5961 159.5064 -1078.8965 -1139.1873 -155.8829 12.1883 94.1706 -8.6727 0 -828.3736587 6.576E-9 3.31E-4 -10.8274299,6.1493626,4.6780673,-9.9437832,17.3414013,-0.7966894 C01 [X(C8H8N4O4)] 3.0307244 -0.4839951 0.3546359 @ 0.000338228 0.000135837 -0.000203131 0.000099333 0.000119592 -0.000190372 -0.001077447 0.000416453 -0.000619740 -0.000024010 -0.000903216 0.001087420 0.000724605 0.000008743 -0.000039602 -0.000041516 0.000095194 -0.000132364 -0.000647175 0.000048670 -0.000011835 0.001065607 0.000604688 -0.000463164 -0.000280806 -0.000071015 0.000025247 0.000148953 -0.000058561 0.000036304 0.000113073 -0.000085490 0.000097909 0.000218829 -0.000423371 0.000507735 -0.000445495 0.000107853 -0.000064550 -0.000197472 0.000158512 -0.000177853 -0.000242576 -0.000187264 0.000179419 0.000139247 0.000035683 -0.000080850 0.000009952 0.000051912 0.000007148 -0.000043543 0.000030712 -0.000075255 -0.000063138 -0.000123119 0.000045997 -0.000055274 -0.000002837 0.000121382 0.000076640 0.000009974 0.000017172 0.000116757 0.000037593 -0.000063803 -0.000155204 0.000032782 -0.000028749 0.000222429 -0.000039326 0.000025533 216.1099999999999 AuxInfo=1/0/N:14,16,9,10,13,12,15,11,7,6,5,8,3,4,1,2/E:(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:24OOO1O1NN2N2NCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s3s4;s5;s1s9;s1s5s7;s2;s6s12;s12;s2s8;s14s15;s9;s9;s10;s10;s13;s14;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000221598 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H8N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1099999999999 0 1 AuxInfo=1/0/N:14,16,9,10,13,12,15,11,7,6,5,8,3,4,1,2/E:(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:24OOO1O1NN2N2NCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s3s4;s5;s1s9;s1s5s7;s2;s6s12;s12;s2s8;s14s15;s9;s9;s10;s10;s13;s14;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15350.inp" -scrdir="/scratch/" chk=000221598-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 000221598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001093 0.000340 0.010698 0.003741 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.618793e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1013.3033904241 176 416 176 58 58 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 24 24 24 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 0 216.1099999999999 AuxInfo=1/0/N:14,16,9,10,13,12,15,11,7,6,5,8,3,4,1,2/E:(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:24OOO1O1NN2N2NCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s3s4;s5;s1s9;s1s5s7;s2;s6s12;s12;s2s8;s14s15;s9;s9;s10;s10;s13;s14;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.003399 0.000000 10.453603 3.584701 0.000000 9.591690 2.714464 2.302102 0.000000 2.288842 4.725458 8.166416 7.351248 0.000000 3.571480 3.623401 6.920502 6.324676 1.354851 0.000000 2.421361 6.418873 9.463368 9.133281 2.413355 2.857384 0.000000 9.412808 2.426199 1.300615 1.293610 7.127034 5.952527 8.636401 0.000000 2.432351 5.100956 8.678390 7.484630 1.481949 2.534837 3.663000 7.515770 0.000000 1.492060 6.632287 10.198845 9.034540 2.367228 3.697553 3.642155 9.053371 1.550526 0.000000 1.418904 6.007470 9.320643 8.683093 1.425811 2.408635 1.284723 8.359929 2.430391 2.395300 0.000000 5.905713 1.412733 4.552012 4.097103 3.623205 2.374238 5.067761 3.590593 4.325523 5.770314 4.781864 0.000000 4.593604 2.413571 5.893036 5.064929 2.311991 1.326534 4.182223 4.819778 2.884188 4.342245 3.618498 1.441363 0.000000 6.592523 2.303086 4.274355 4.557230 4.415545 3.061395 5.247383 3.673732 5.404605 6.728535 5.302779 1.404606 2.628000 0.000000 8.137347 1.400563 2.316679 2.346310 5.849827 4.614469 7.233704 1.429805 6.400927 7.905759 7.020419 2.240952 3.581758 2.262284 0.000000 7.966119 2.303454 2.917905 3.687353 5.741539 4.402139 6.674768 2.570512 6.589007 7.993927 6.707243 2.280699 3.712551 1.428209 1.394816 0.000000 3.196173 4.885564 8.434269 7.117101 2.136519 2.877685 4.341478 7.240421 1.106787 2.222406 3.174702 4.285972 2.913773 5.455482 6.215418 6.533809 0.000000 3.193292 4.892070 8.439989 7.123791 2.137065 2.880603 4.339129 7.246829 1.106781 2.222168 3.172716 4.291339 2.919181 5.459748 6.221394 6.538716 1.795898 0.000000 2.103531 7.188234 10.748603 9.504776 3.125612 4.406117 4.294045 9.584380 2.221470 1.101349 3.114990 6.394446 4.975706 7.383228 8.480491 8.619870 2.997689 2.397672 0.000000 2.103684 7.183184 10.743255 9.500042 3.122519 4.401606 4.291513 9.579026 2.221412 1.101391 3.112647 6.389293 4.971204 7.377701 8.475056 8.614193 2.397959 2.999338 1.804994 0.000000 4.755082 2.552840 6.134743 4.893347 2.644166 2.162722 4.874358 4.936387 2.600725 4.150541 4.065905 2.167159 1.101692 3.529702 3.916709 4.388736 2.423678 2.430622 4.698476 4.694842 0.000000 6.296127 3.345719 5.182934 5.637480 4.305022 2.998239 4.622035 4.708008 5.513895 6.672030 4.921239 2.213179 3.044697 1.086988 3.321335 2.265030 5.688728 5.691831 7.351719 7.346216 4.092158 0.000000 8.853220 3.345030 2.820990 4.227684 6.679919 5.326694 7.371402 2.968460 7.610016 8.977595 7.542987 3.339117 4.752529 2.266245 2.209260 1.086552 7.575924 7.580525 9.611204 9.605336 5.469256 2.767134 0.000000 2.575947 7.452059 10.467972 10.166475 3.298707 3.881930 1.033197 9.660928 4.372363 4.006884 1.954036 6.098400 5.203399 6.228565 8.253517 7.651541 5.076366 5.073424 4.564287 4.562349 5.852477 5.538621 8.303536 0.000000 C8H8N4O4 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 0 216.1099999999999 AuxInfo=1/0/N:14,16,9,10,13,12,15,11,7,6,5,8,3,4,1,2/E:(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:24OOO1O1NN2N2NCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s3s4;s5;s1s9;s1s5s7;s2;s6s12;s12;s2s8;s14s15;s9;s9;s10;s10;s13;s14;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7680923 0.1831656 0.1663287 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5348 LenP2D= 17915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.00D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -827.964472520004 -827.981600874232 -0.017128354228 -825.520784233031 2.460816641200 -827.910971070530 -2.390186837499 -827.970258651291 -0.059287580761 -828.303477134645 -0.333218483354 -828.275924626492 0.027552508153 -828.313114033154 -0.037189406662 -828.372346055870 -0.059232022716 -828.373280673410 -0.000934617540 -828.373502146103 -0.000221472692 -828.373534059500 -0.000031913397 -828.373538953615 -0.000004894115 -828.373659722534 -0.000120768919 -828.373654717292 0.000005005242 -828.373659976797 -0.000005259505 -828.373660272873 -0.000000296076 -828.373660335384 -0.000000062511 -828.373660355734 -0.000000020350 -828.373660356217 -0.000000000484 -828.373660356335 -0.000000000118 -828.373660356368 -0.000000000033 -828.373660356359 0.000000000009 -828.373660356 23 8.249264174272e+02 -3.964084228801e+03 1.297480760593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093542. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.13D-15 1.33D-09 XBig12= 2.07D+03 4.25D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 8.60D+02 8.11D+00. 72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 3.04D+00 1.86D-01. 72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 3.73D-03 9.61D-03. 66 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 9.40D-07 1.10D-04. 19 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 1.21D-10 1.42D-06. 2 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 2.87D-14 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 375 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.820 -6.557 143.981 0.010 0.007 58.801 769.012 -46.267 358.057 0.041 -0.001 89.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1008.600S Mon Dec 4 19:28:41 2017 -18.86831 -18.82715 -18.79267 -18.79077 -14.21073 -14.10830 -14.07763 -13.99581 -10.04541 -10.02287 -10.00590 -9.99925 -9.99065 -9.97491 -9.95280 -9.94177 -1.10561 -1.05925 -1.03130 -0.97249 -0.94568 -0.84867 -0.82199 -0.77790 -0.76325 -0.73131 -0.68598 -0.63917 -0.60706 -0.58851 -0.53719 -0.52787 -0.51248 -0.49764 -0.49289 -0.47868 -0.47567 -0.46528 -0.44847 -0.43620 -0.42622 -0.41856 -0.41343 -0.40095 -0.39648 -0.39329 -0.36097 -0.34420 -0.33832 -0.28816 -0.27510 -0.26464 -0.25765 -0.25113 -0.24745 -0.23956 -0.23201 -0.21195 -0.13920 -0.09509 -0.02252 -0.00977 -0.00848 0.02268 0.02837 0.04506 0.05616 0.06167 0.07950 0.09816 0.09838 0.10018 0.11122 0.11191 0.12232 0.12676 0.14285 0.15916 0.17258 0.18934 0.19918 0.20477 0.20649 0.21026 0.23104 0.24340 0.24649 0.26218 0.27474 0.27938 0.28002 0.29137 0.30805 0.31537 0.32330 0.32404 0.33016 0.33259 0.34321 0.35890 0.37343 0.37957 0.38103 0.38768 0.39773 0.41923 0.42461 0.43261 0.45275 0.47520 0.50407 0.53612 0.53685 0.54346 0.54397 0.55567 0.55892 0.56254 0.58057 0.59510 0.63165 0.63962 0.66333 0.67272 0.72182 0.72398 0.74176 0.76237 0.77391 0.77979 0.79821 0.80254 0.83099 0.84275 0.86541 0.88161 0.89993 0.90856 0.92847 0.92886 0.95315 0.97521 0.99573 1.00524 1.02214 1.07931 1.12199 1.13502 1.15889 1.19653 1.24827 1.30156 1.33363 1.35689 1.40541 1.51044 1.56800 1.68077 1.71293 1.73977 22.27280 22.33478 22.39517 22.45653 22.52393 22.54521 22.63303 22.69320 31.33861 31.36783 31.49386 31.51113 41.45724 41.48072 41.48373 41.55404 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 O O O O N N N N C C C C C C C C H H H H H H H H -0.247187 -0.225741 -0.222538 -0.208085 -0.213672 0.070549 -0.314093 0.049314 -0.380328 -0.313340 0.234766 0.360315 -0.352859 -0.313330 0.270252 -0.303502 0.260367 0.260564 0.242770 0.242768 0.245113 0.295975 0.293623 0.268298 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 O O O O N N N N C C C C C C C C -0.247187 -0.225741 -0.222538 -0.208085 -0.213672 0.070549 -0.045795 0.049314 0.140603 0.172198 0.234766 0.360315 -0.107747 -0.017355 0.270252 -0.009880 0.00000 -3.00234352e+00 -7.28534720e-01 1.46792201e-03 3.33820253e+02 -6.55730464e+00 1.43981222e+02 9.54031028e-03 6.55148674e-03 5.88013103e+01 -73.0989 -7.5513 -7.2986 -3.1403 -0.0007 -0.0005 0.0003 39.7931 44.6214 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -73.0947 39.7389 44.1627 50.5813 79.3200 127.1719 148.6038 151.6231 205.8116 211.3678 260.7642 319.6717 368.1549 391.4222 451.4701 511.6801 534.6784 561.2210 628.6972 642.3814 655.7764 673.7790 677.5979 728.5526 740.2400 755.2219 819.1661 824.0795 854.3897 870.8474 896.5420 910.8610 918.1075 944.0811 956.0087 1017.3097 1020.4979 1072.0644 1096.1655 1133.8204 1161.7352 1175.7992 1188.2737 1208.3447 1213.0992 1227.6199 1267.4796 1338.0615 1345.0546 1351.9427 1373.1191 1385.7618 1485.3782 1496.4627 1499.8613 1549.3929 1580.3022 1703.4201 2979.8320 3031.6832 3041.4672 3065.0537 3109.8524 3242.8936 3261.4830 3450.5948 2.0609 5.9071 9.6054 7.0304 7.4698 5.4159 5.8593 8.5181 6.2358 6.3350 7.6233 2.7908 7.2073 5.9872 9.4017 4.7036 7.0430 5.7356 8.2851 9.7202 4.5320 6.6017 8.7993 8.7735 7.8067 1.1650 6.0854 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