Gaussian 09 GINC-KIMIK2020 CBGUSER 000298756 EM64L-G09RevD.01 18-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 248.15009999999984 0 1 AuxInfo=1/0/N:19,17,18,11,12,15,16,9,10,13,7,8,14,5,6,2,3,4,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s7;s8;s9;s10s11;s1;s1s2s5;s13;s13;s15;s16;s17s18;s9;s10;s5;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11672.inp" -scrdir="/scratch/" chk=000298756.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 000298756 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 16 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 (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 1 1 2 3 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 13 14 14 6 6 7 14 22 8 8 9 10 11 20 12 21 12 23 24 15 16 17 25 18 26 19 27 19 28 29 1.4174 1.3898 1.205 1.2186 1.2313 1.41 1.411 1.0536 1.4603 1.4223 1.4178 1.419 1.3839 1.0992 1.3812 1.0985 1.4101 1.0935 1.0893 1.3965 1.3965 1.3981 1.0876 1.3981 1.0876 1.4002 1.0901 1.4002 1.0901 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 14 3 3 4 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 15 1 1 2 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 14 22 22 4 8 8 8 9 9 7 10 10 11 20 20 12 21 21 12 23 23 11 24 24 15 16 16 2 5 5 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 117.5602 124.7725 118.1831 117.0444 123.2477 118.2706 118.4816 120.2028 121.1598 118.6374 123.9829 116.5852 119.432 120.6805 119.6703 119.6492 120.9366 118.2795 120.7839 120.7618 119.7798 119.4584 119.5518 120.564 119.8842 117.9889 117.9949 123.7807 125.0343 105.4134 129.5523 117.4662 120.8122 121.7207 117.4663 120.8124 121.7205 120.3525 119.6475 119.9999 120.3524 119.6475 119.9999 120.5772 119.7114 119.7113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 14 14 22 22 7 7 22 22 3 3 4 4 5 5 9 9 5 5 8 8 6 6 7 7 7 7 20 20 8 8 21 21 9 9 23 23 1 1 16 16 1 1 15 15 13 13 25 25 13 13 26 26 15 15 27 27 16 16 28 28 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 14 14 7 7 7 7 14 14 14 14 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 15 16 2 5 8 9 8 9 1 2 1 2 7 10 7 10 6 10 6 10 11 20 11 20 12 21 12 21 12 23 12 23 11 24 11 24 10 24 10 24 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 29 92.7184 -92.6437 -0.0038 -179.9838 179.997 -0.0035 -0.004 179.9955 179.9888 0.01 -0.0102 -179.989 -179.9851 0.0139 0.002 -179.999 -0.0028 179.9982 179.9977 -0.0013 -179.9984 0.0022 0.0012 -179.9982 -179.9988 0.0011 0.0003 -179.9998 0.0 -179.9999 179.9994 -0.0005 0.0009 -179.999 -179.999 0.0011 -0.0011 179.9988 179.9988 -0.0013 173.4974 -6.1742 -0.8051 179.5234 -173.4973 6.1757 0.8048 -179.5222 0.3829 -179.7632 -179.9487 -0.0949 -0.3823 179.7638 179.9478 0.094 -0.0068 179.8683 -179.8602 0.015 0.0065 -179.8686 179.8599 -0.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 47400 LenC2= 7671 LenP2D= 25083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.58D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00894 0.01461 0.01546 0.01547 0.01552 0.01558 0.01634 0.01747 0.01823 0.01827 0.02009 0.02019 0.02030 0.02046 0.02090 0.02099 0.02099 0.02103 0.02104 0.02112 0.02125 0.02127 0.02142 0.02159 0.02217 0.09602 0.14074 0.15890 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16016 0.16049 0.20695 0.22000 0.22001 0.22014 0.22264 0.22853 0.23625 0.23789 0.24941 0.24994 0.25002 0.25104 0.25951 0.29221 0.33346 0.33856 0.34416 0.34799 0.34818 0.34886 0.34910 0.35094 0.35171 0.35509 0.38107 0.39612 0.40560 0.41814 0.41879 0.42376 0.42862 0.43403 0.44061 0.45652 0.46052 0.46160 0.46550 0.46919 0.47300 0.48099 0.55176 0.66217 0.89818 0.97715 1.01723 RFO step: Lambda=-3.24159847D-06. 1 2 3 0.00245969 0.00000374 0.00000000 0.00000115 0.00000020 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.71458 2.67680 2.36059 2.43361 2.47640 2.64748 2.63002 1.96113 2.77893 2.72156 2.69632 2.68136 2.65235 2.06321 2.64685 2.06505 2.68176 2.06961 2.06676 2.65960 2.65962 2.67088 2.06769 2.67087 2.06769 2.67280 2.06945 2.67281 2.06945 2.06948 2.05876 2.21914 2.00476 2.05929 2.12672 2.07601 2.08045 2.10474 2.13082 2.04762 2.14073 2.02750 2.11496 2.10866 2.06550 2.10903 2.09894 2.05862 2.12563 2.11592 2.07477 2.09249 2.08027 2.09743 2.10548 2.07459 2.07481 2.13164 2.17915 1.85600 2.24804 2.07088 2.09311 2.11919 2.07088 2.09314 2.11916 2.09938 2.08707 2.09673 2.09938 2.08707 2.09673 2.09420 2.09449 2.09449 1.60788 -1.60249 -0.00022 -3.14112 3.14138 -0.00019 -0.00029 3.14133 3.14119 0.00033 -0.00032 -3.14118 -3.14064 0.00101 0.00027 -3.14126 -0.00002 3.14152 3.14155 -0.00010 -3.14155 0.00007 0.00007 -3.14150 -3.14158 -0.00004 0.00007 -3.14158 0.00000 3.14156 3.14157 -0.00006 0.00001 -3.14158 -3.14153 0.00007 -0.00004 3.14155 3.14159 -0.00001 3.07162 -0.06506 0.00116 -3.13552 -3.07164 0.06512 -0.00119 3.13558 -0.00048 -3.14078 3.13612 -0.00417 0.00054 3.14082 -3.13615 0.00413 -0.00013 3.14120 3.14016 -0.00170 0.00010 -3.14123 -3.14018 0.00168 -0.00002 -0.00025 0.00023 -0.00010 0.00054 0.00012 -0.00027 -0.00041 0.00000 0.00023 -0.00001 -0.00008 0.00015 -0.00014 -0.00009 -0.00001 0.00027 0.00002 0.00005 0.00009 0.00010 -0.00008 0.00013 -0.00008 0.00013 0.00022 0.00007 0.00022 0.00007 0.00005 -0.00002 0.00042 -0.00028 -0.00013 -0.00043 0.00029 0.00014 -0.00016 0.00018 -0.00002 0.00008 -0.00010 0.00003 -0.00002 -0.00006 0.00009 0.00006 -0.00006 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00005 -0.00002 0.00008 0.00025 -0.00045 0.00020 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 -0.00002 0.00007 -0.00005 -0.00002 0.00007 0.00004 -0.00002 -0.00002 -0.00001 0.00004 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 0.00000 -0.00001 -0.00005 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00003 -0.00005 0.00009 0.00021 0.00025 0.00005 0.00007 -0.00013 -0.00019 0.00072 0.00005 0.00007 -0.00027 0.00010 -0.00005 0.00010 0.00001 -0.00006 0.00001 0.00001 0.00002 0.00002 -0.00005 0.00007 -0.00005 0.00007 0.00006 0.00002 0.00005 0.00002 0.00002 -0.00018 0.00067 -0.00017 -0.00050 -0.00016 -0.00019 0.00034 0.00014 0.00022 -0.00036 0.00015 -0.00053 0.00039 0.00010 -0.00012 0.00002 -0.00010 0.00000 0.00010 0.00006 -0.00009 0.00003 -0.00008 -0.00003 0.00011 0.00003 0.00002 -0.00002 -0.00012 -0.00018 0.00030 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00003 -0.00005 0.00008 -0.00003 -0.00005 0.00008 0.00001 -0.00001 -0.00001 -0.00023 0.00010 0.00004 -0.00005 -0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00005 0.00007 -0.00003 -0.00011 -0.00015 0.00021 0.00017 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00046 0.00084 0.00012 0.00049 -0.00046 -0.00084 -0.00012 -0.00049 0.00020 0.00001 -0.00018 -0.00038 -0.00020 -0.00001 0.00018 0.00038 -0.00052 -0.00019 -0.00032 0.00001 0.00052 0.00019 0.00032 -0.00001 0.00002 -0.00056 0.00002 -0.00025 0.00071 -0.00004 -0.00060 -0.00055 -0.00119 0.00044 -0.00019 0.00015 0.00015 -0.00024 -0.00028 -0.00003 0.00061 0.00005 0.00010 0.00012 0.00013 -0.00013 0.00025 -0.00013 0.00025 0.00035 0.00015 0.00035 0.00015 0.00010 0.00001 0.00035 -0.00089 0.00054 -0.00152 0.00141 0.00011 -0.00056 0.00009 0.00046 0.00007 0.00041 -0.00047 -0.00018 -0.00032 0.00051 0.00025 -0.00025 0.00000 -0.00009 0.00016 -0.00007 0.00004 -0.00007 0.00003 -0.00016 -0.00005 0.00031 0.00114 -0.00125 0.00011 -0.00011 0.00015 -0.00003 -0.00011 0.00016 -0.00004 -0.00015 -0.00010 0.00024 -0.00015 -0.00009 0.00024 0.00020 -0.00010 -0.00010 0.00001 0.00159 0.00111 -0.00135 -0.00001 -0.00008 0.00007 0.00000 0.00142 -0.00117 0.00134 -0.00126 -0.00078 -0.00082 -0.00010 -0.00014 -0.00013 -0.00009 -0.00007 -0.00003 0.00009 0.00004 0.00003 -0.00003 0.00005 0.00005 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00143 0.00042 -0.00018 -0.00119 -0.00144 -0.00041 0.00017 0.00120 0.00011 0.00009 0.00113 0.00111 -0.00008 -0.00007 -0.00112 -0.00112 -0.00002 0.00118 0.00000 0.00120 0.00000 -0.00120 0.00000 -0.00120 -0.00004 -0.00047 0.00023 0.00000 0.00076 0.00003 -0.00073 -0.00074 -0.00047 0.00049 -0.00012 -0.00012 0.00025 -0.00030 -0.00018 -0.00003 0.00055 0.00006 0.00011 0.00014 0.00015 -0.00018 0.00032 -0.00018 0.00032 0.00041 0.00016 0.00041 0.00016 0.00012 -0.00017 0.00101 -0.00106 0.00005 -0.00168 0.00123 0.00046 -0.00042 0.00032 0.00010 0.00021 -0.00013 -0.00009 -0.00008 -0.00044 0.00053 0.00015 -0.00025 0.00010 -0.00003 0.00008 -0.00004 -0.00004 -0.00009 0.00014 -0.00014 -0.00003 0.00029 0.00102 -0.00143 0.00041 -0.00008 0.00014 -0.00006 -0.00008 0.00015 -0.00007 -0.00017 -0.00015 0.00032 -0.00017 -0.00015 0.00032 0.00021 -0.00010 -0.00011 -0.00022 0.00169 0.00115 -0.00141 -0.00002 -0.00008 0.00005 -0.00002 0.00147 -0.00122 0.00140 -0.00129 -0.00090 -0.00097 0.00011 0.00004 -0.00015 -0.00007 -0.00009 -0.00001 0.00009 0.00003 0.00002 -0.00004 0.00006 0.00008 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00189 0.00126 -0.00007 -0.00070 -0.00190 -0.00125 0.00005 0.00071 0.00031 0.00009 0.00095 0.00073 -0.00028 -0.00008 -0.00094 -0.00074 -0.00054 0.00099 -0.00032 0.00121 0.00053 -0.00101 0.00032 -0.00121 2.71455 2.67633 2.36082 2.43360 2.47716 2.64752 2.62930 1.96040 2.77846 2.72205 2.69620 2.68124 2.65259 2.06292 2.64667 2.06503 2.68231 2.06967 2.06687 2.65974 2.65976 2.67071 2.06800 2.67069 2.06801 2.67320 2.06961 2.67321 2.06961 2.06960 2.05859 2.22015 2.00370 2.05933 2.12504 2.07724 2.08091 2.10433 2.13114 2.04772 2.14095 2.02737 2.11487 2.10858 2.06505 2.10955 2.09909 2.05836 2.12573 2.11589 2.07485 2.09245 2.08023 2.09733 2.10562 2.07445 2.07478 2.13193 2.18017 1.85457 2.24845 2.07080 2.09325 2.11912 2.07080 2.09330 2.11908 2.09921 2.08692 2.09705 2.09921 2.08693 2.09705 2.09441 2.09438 2.09439 1.60766 -1.60080 0.00093 3.14066 3.14136 -0.00027 -0.00024 3.14131 -3.14053 -0.00089 0.00108 3.14071 -3.14153 0.00004 0.00039 -3.14123 -0.00017 3.14144 3.14146 -0.00011 -3.14146 0.00009 0.00009 -3.14154 -3.14152 0.00004 0.00006 -3.14158 -0.00002 3.14154 -3.14158 -0.00001 0.00002 -3.14157 -3.14153 0.00006 -0.00003 3.14156 3.14159 -0.00001 3.07351 -0.06380 0.00109 -3.13622 -3.07354 0.06387 -0.00114 3.13628 -0.00017 -3.14068 3.13707 -0.00344 0.00026 3.14074 -3.13709 0.00339 -0.00067 -3.14099 3.13984 -0.00049 0.00062 3.14094 -3.13985 0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000538 0.000120 0.007340 0.002461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.913841e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 13 14 14 6 6 7 14 22 8 8 9 10 11 20 12 21 12 23 24 15 16 17 25 18 26 19 27 19 28 29 1.4365 1.4165 1.2492 1.2878 1.3105 1.401 1.3917 1.0378 1.4705 1.4402 1.4268 1.4189 1.4036 1.0918 1.4007 1.0928 1.4191 1.0952 1.0937 1.4074 1.4074 1.4134 1.0942 1.4134 1.0942 1.4144 1.0951 1.4144 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 13 7 7 14 3 3 4 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 15 1 1 2 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 14 22 22 4 8 8 8 9 9 7 10 10 11 20 20 12 21 21 12 23 23 11 24 24 15 16 16 2 5 5 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 117.9581 127.1473 114.8643 117.9884 121.8521 118.9467 119.2013 120.5929 122.0871 117.32 122.655 116.1669 121.1781 120.8175 118.3442 120.8383 120.2602 117.95 121.7897 121.2334 118.8756 119.891 119.1908 120.1738 120.6354 118.8652 118.8778 122.1342 124.8561 106.3407 128.8032 118.6525 119.9263 121.4206 118.6525 119.9282 121.4187 120.2858 119.5802 120.1339 120.2859 119.5804 120.1337 119.989 120.0054 120.0055 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 14 13 13 14 14 22 22 7 7 22 22 3 3 4 4 5 5 9 9 5 5 8 8 6 6 7 7 7 7 20 20 8 8 21 21 9 9 23 23 1 1 16 16 1 1 15 15 13 13 25 25 13 13 26 26 15 15 27 27 16 16 28 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 14 14 7 7 7 7 14 14 14 14 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 15 16 2 5 8 9 8 9 1 2 1 2 7 10 7 10 6 10 6 10 11 20 11 20 12 21 12 21 12 23 12 23 11 24 11 24 10 24 10 24 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 92.1248 -91.8161 -0.0126 180.0273 179.9878 -0.0107 -0.0166 179.9849 -180.0231 0.0189 -0.0186 180.0234 -179.9454 0.0577 0.0157 -179.9812 -0.0011 179.9956 179.9974 -0.0058 -179.9975 0.0038 0.004 -179.9948 -179.9993 -0.0024 0.0038 -179.9993 -0.0001 179.9979 -180.0014 -0.0034 0.0003 -179.9994 -179.9965 0.0038 -0.0022 179.9975 179.9999 -0.0004 175.991 -3.7277 0.0665 -179.6523 -175.9922 3.7313 -0.0681 179.6553 -0.0277 -179.9533 179.6867 -0.2389 0.031 179.9559 -179.6881 0.2368 -0.0072 -180.0223 179.918 -0.0971 0.0055 180.0206 -179.9189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15009999999984 AuxInfo=1/0/N:19,17,18,11,12,15,16,9,10,13,7,8,14,5,6,2,3,4,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s7;s8;s9;s10s11;s1;s1s2s5;s13;s13;s15;s16;s17s18;s9;s10;s5;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303602 0.000000 6.045746 6.436187 0.000000 4.065729 4.975595 2.155552 0.000000 2.228227 2.368251 4.162423 2.614096 0.000000 4.848937 5.246543 1.218563 1.231345 2.947922 0.000000 3.594461 2.991309 3.619036 2.844206 1.410004 2.545116 0.000000 4.658966 4.401872 2.302859 2.315990 2.455397 1.460335 1.422345 0.000000 4.290580 2.846430 4.744398 4.254313 2.463127 3.813603 1.417787 2.442568 0.000000 5.973481 5.352211 2.679705 3.567200 3.745328 2.449691 2.453625 1.419023 2.799146 0.000000 5.665814 4.159553 4.913891 5.014011 3.726509 4.264006 2.434656 2.806199 1.383890 2.411893 0.000000 6.394486 5.263999 4.060919 4.744956 4.238523 3.734489 2.828534 2.436513 2.428908 1.381217 1.410070 0.000000 1.417374 2.750648 7.462820 5.463170 3.564708 6.266102 4.856098 6.019061 5.314172 7.287416 6.694806 7.578806 0.000000 1.389814 1.205042 5.572193 3.907951 1.411024 4.356106 2.499691 3.780276 2.948837 4.952616 4.332390 5.178309 2.400705 0.000000 2.411838 3.429142 8.210089 6.228068 4.390280 7.031022 5.622344 6.781969 6.003976 8.020459 7.353336 8.271170 1.396494 3.249367 0.000000 2.411915 3.428166 8.210526 6.228638 4.390255 7.031454 5.622230 6.782109 6.003520 8.020519 7.352906 8.270987 1.396494 3.248840 2.463548 0.000000 3.676424 4.510890 9.585482 7.573949 5.732544 8.405263 6.952185 8.148166 7.234864 9.372689 8.571067 9.562930 2.388742 4.515669 1.398144 2.819007 0.000000 3.676474 4.510154 9.585851 7.574412 5.732523 8.405620 6.952092 8.148280 7.234487 9.372737 8.570700 9.562771 2.388741 4.515292 2.819007 1.398143 2.432263 0.000000 4.162933 4.959841 10.199350 8.159735 6.292737 9.009636 7.524940 8.747031 7.773100 9.975690 9.114678 10.142743 2.749980 5.026164 2.427740 2.427740 1.400213 1.400214 0.000000 4.005189 2.092105 5.734949 4.960956 2.703213 4.718418 2.182053 3.441488 1.099233 3.898291 2.151400 3.422334 4.785936 2.617010 5.420340 5.419591 6.546511 6.545894 7.038040 0.000000 6.825910 6.397163 2.315196 3.842433 4.619473 2.615003 3.439207 2.167324 3.897512 1.098481 3.416737 2.160434 8.184174 5.909736 8.918094 8.918289 10.289133 10.289298 10.905580 4.996700 0.000000 2.294837 3.247987 3.751237 1.835931 1.053570 2.560841 2.121634 2.640291 3.400538 4.051809 4.554031 4.823218 3.711638 2.110182 4.536467 4.536830 5.885211 5.885487 6.450326 3.748807 4.740937 0.000000 6.361371 4.560896 5.978248 6.092673 4.608663 5.357085 3.424412 3.899655 2.148016 3.398540 1.093467 2.168068 7.245561 4.981960 7.845751 7.845141 8.976118 8.975588 9.486627 2.470765 4.316605 5.513137 0.000000 7.477171 6.256040 4.707647 5.692811 5.327732 4.599945 3.917730 3.427019 3.410441 2.150424 2.169178 1.089259 8.642772 6.242601 9.316349 9.316153 10.594358 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13227 0.85940 0.94025 0.89972 0.99916 1.16588 1.29861 0.18823 0.36830 0.48240 1.13244 0.85922 0.97309 0.83227 1.28697 1.07588 1.05705 0.39392 0.20973 0.37973 1.13259 0.85893 0.98218 0.90983 1.00787 1.29192 1.05140 0.21171 0.37743 0.35114 1.13255 0.85900 0.97367 0.92035 1.03287 1.25760 1.07407 0.22205 0.37910 0.38153 1.15912 0.83112 0.82029 0.76232 0.94104 1.02321 1.15510 0.10219 0.22907 0.46752 1.15948 0.83053 0.89941 0.56013 0.96593 1.03076 0.99042 0.03055 0.19075 0.29360 1.17438 0.81399 0.76875 0.29645 0.84620 0.93774 0.79280 -0.08972 -0.10248 0.18704 1.17425 0.81392 0.75593 0.37733 0.94676 0.77596 0.89100 -0.09644 -0.01484 0.23849 1.17430 0.81407 0.75118 0.55146 0.97400 0.89933 0.77395 0.08502 0.03883 0.23393 1.17437 0.81403 0.75639 0.55589 0.93428 0.94623 0.74148 0.12127 0.07823 0.21630 1.17442 0.81404 0.75943 0.54614 0.92556 0.95622 0.72642 -0.03615 0.14411 0.22758 1.17435 0.81414 0.75344 0.52370 0.94094 0.92268 0.77027 0.09598 -0.01282 0.23991 1.17443 0.81397 0.77692 0.30168 0.73812 0.83631 0.97049 -0.08151 0.18019 -0.14813 1.17444 0.81428 0.80013 0.13053 0.84988 0.85719 0.79449 0.13671 0.08767 0.14354 1.17435 0.81408 0.75477 0.52558 0.92827 0.77793 0.93100 0.07801 0.23305 0.15282 1.17435 0.81408 0.75477 0.52556 0.92828 0.77793 0.93099 0.07797 0.23304 0.15281 1.17440 0.81414 0.75778 0.50632 0.91739 0.75768 0.94273 0.00577 0.23394 0.08593 1.17440 0.81414 0.75778 0.50633 0.91739 0.75768 0.94273 0.00578 0.23395 0.08593 1.17439 0.81417 0.75608 0.51891 0.94262 0.76483 0.91339 0.15078 0.23654 -0.03125 0.50047 0.19015 0.50530 0.21190 0.45308 0.15200 0.51543 0.24269 0.51632 0.23992 0.51412 0.22990 0.51412 0.22991 0.51767 0.24698 0.51767 0.24698 0.51802 0.24651 1.2171 -2.9889 0.0010 3.2272 -90.7177 -118.7170 -102.2421 15.3423 -0.0060 0.0038 13.1746 -14.8247 1.6501 15.3423 -0.0060 0.0038 73.1489 -32.2587 0.0157 -12.2982 -66.8864 0.0228 30.4028 12.7020 0.0355 -0.0088 -6728.9980 -1198.4617 -322.6931 182.4987 -0.2810 147.0445 0.2920 -0.1952 0.2733 -1605.8028 -1245.4906 -270.2990 0.1202 -0.1865 -35.2124 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 0 248.15009999999984 AuxInfo=1/0/N:19,17,18,11,12,15,16,9,10,13,7,8,14,5,6,2,3,4,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s7;s8;s9;s10s11;s1;s1s2s5;s13;s13;s15;s16;s17s18;s9;s10;s5;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364198 0.000000 6.071441 6.537420 0.000000 3.968984 4.979442 2.270892 0.000000 2.247830 2.382492 4.232096 2.613932 0.000000 4.817066 5.271886 1.287810 1.310455 2.946848 0.000000 3.616702 3.023939 3.703428 2.887800 1.400989 2.553851 0.000000 4.678083 4.451368 2.377842 2.400036 2.467923 1.470548 1.440186 0.000000 4.365292 2.916537 4.825733 4.308113 2.474342 3.823940 1.426833 2.448719 0.000000 6.012406 5.432403 2.723512 3.650674 3.767671 2.452781 2.490639 1.418912 2.830125 0.000000 5.755157 4.255798 4.984839 5.088665 3.751808 4.276252 2.461253 2.807851 1.403561 2.432003 0.000000 6.469025 5.361741 4.124022 4.839048 4.271249 3.753656 2.870413 2.445028 2.459580 1.400653 1.419127 0.000000 1.436496 2.814466 7.506516 5.378938 3.597327 6.253551 4.898511 6.060579 5.414694 7.354458 6.817297 7.685154 0.000000 1.416500 1.249168 5.618364 3.851156 1.391748 4.331179 2.500919 3.790121 3.001015 4.988661 4.403112 5.241567 2.444979 0.000000 2.448729 3.492307 8.275974 6.167697 4.440216 7.041590 5.681945 6.843770 6.117812 8.108021 7.491767 8.396146 1.407400 3.305666 0.000000 2.448896 3.488096 8.276637 6.169267 4.439334 7.042272 5.680525 6.843207 6.115096 8.107064 7.489034 8.394236 1.407409 3.303331 2.463484 0.000000 3.735564 4.563614 9.669903 7.534108 5.793238 8.434255 7.018752 8.221834 7.349130 9.470937 8.712046 9.694308 2.426108 4.579930 1.413371 2.834129 0.000000 3.735668 4.560387 9.670462 7.535385 5.792554 8.434815 7.017595 8.221356 7.346861 9.470108 8.709686 9.692644 2.426109 4.578239 2.834129 1.413363 2.449653 0.000000 4.236242 5.013867 10.297555 8.133288 6.363572 9.051832 7.599974 8.831349 7.892995 10.084089 9.261877 10.282216 2.801541 5.099489 2.452426 2.452424 1.414383 1.414388 0.000000 4.090690 2.163471 5.804001 4.985144 2.698889 4.713678 2.169585 3.436826 1.091805 3.921930 2.175569 3.451290 4.902504 2.674927 5.547594 5.543966 6.671645 6.668621 7.167437 0.000000 6.833582 6.461709 2.321074 3.911248 4.625262 2.603840 3.463172 2.158929 3.922354 1.092779 3.438001 2.183724 8.219486 5.923003 8.975378 8.974907 10.359425 10.359006 10.986970 5.014102 0.000000 2.319967 3.264291 3.754296 1.771644 1.037787 2.497611 2.064567 2.587540 3.370465 4.001377 4.525459 4.790676 3.756412 2.090358 4.603448 4.604077 5.974179 5.974656 6.554235 3.720184 4.671132 0.000000 6.457810 4.653472 6.052301 6.164878 4.628686 5.371340 3.444612 3.903020 2.157325 3.425042 1.095192 2.182306 7.379145 5.055618 7.994628 7.991255 9.125724 9.122761 9.641081 2.492210 4.349926 5.485613 0.000000 7.558910 6.365663 4.758867 5.790723 5.364933 4.619937 3.964082 3.437718 3.449263 2.167462 2.189032 1.093685 8.759992 6.315031 9.453234 9.451223 10.738492 10.736712 11.326572 4.354542 2.526102 5.866838 2.522244 0.000000 2.665745 3.615637 7.922253 5.901050 4.298867 6.726458 5.459602 6.544978 5.927075 7.776333 7.250048 8.089326 2.171288 3.349513 1.094172 3.446743 2.192540 3.928111 3.452321 5.442906 8.611603 4.436148 7.780126 9.128355 0.000000 2.666046 3.608467 7.923508 5.903980 4.297286 6.727749 5.457017 6.543964 5.922141 7.774595 7.245075 8.085844 2.171317 3.345468 3.446756 1.094172 3.928112 2.192513 3.452308 5.436388 8.610760 4.437332 7.774017 9.124696 4.336488 0.000000 4.618108 5.336312 10.366008 8.263036 6.573514 9.151476 7.754109 8.939611 8.045526 10.161469 9.373193 10.361635 3.419864 5.400373 2.173703 3.929234 1.095106 3.442822 2.180574 7.357792 11.043159 6.751615 9.751213 11.386611 2.524443 5.023195 0.000000 4.618260 5.331408 10.366941 8.265110 6.572447 9.152399 7.752250 8.938833 8.041844 10.160099 9.369297 10.358870 3.419867 5.397828 3.929235 2.173698 3.442819 1.095106 2.180576 7.352920 11.042465 6.752369 9.746285 11.383630 5.023195 2.524407 4.349088 0.000000 5.331185 6.011141 11.390014 9.217777 7.452008 10.146191 8.673142 9.919077 8.913758 11.160689 10.266939 11.323762 3.896663 6.172460 3.443610 3.443608 2.179208 2.179214 1.095122 8.143806 12.072977 7.648664 10.595325 12.357431 4.359117 4.359098 2.511803 2.511806 0.000000 0.9051792 0.1652556 0.1471848 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 47400 LenC2= 7643 LenP2D= 24933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.94D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 200 200 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -910.109245328004 -910.134401992461 -0.025156664457 -907.800665548579 2.333736443883 -910.270774092867 -2.470108544288 -910.453237906178 -0.182463813311 -910.125082839173 0.328155067005 -910.524864324013 -0.399781484840 -910.566336173114 -0.041471849101 -910.571654222014 -0.005318048900 -910.572390285437 -0.000736063423 -910.572457100063 -0.000066814626 -910.572472678490 -0.000015578427 -910.572370785133 0.000101893357 -910.572328103311 0.000042681822 -910.572375100759 -0.000046997448 -910.572377657846 -0.000002557088 -910.572377929570 -0.000000271723 -910.572377998279 -0.000000068710 -910.572378009419 -0.000000011139 -910.572378010307 -0.000000000889 -910.572378010436 -0.000000000129 -910.572378010437 -0.000000000001 -910.572378010 22 9.074347141226e+02 -4.754398556373e+03 1.622835420165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.78837670e-01 -1.17591012e+00 3.85031820e-04 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000029094 0.013503473 0.000000784 0.014218303 -0.064819013 0.000052016 -0.086826211 0.040760189 -0.000030788 0.083411403 0.049581242 -0.000023241 0.007326838 0.001941051 0.000012286 0.003611863 -0.070733198 0.000053709 0.016858367 0.013886386 -0.000003865 -0.010696020 -0.019307138 -0.000000666 0.015476847 -0.007157281 0.000009111 -0.006896103 0.019255440 -0.000013144 -0.008775258 -0.009482266 0.000003179 -0.006009421 -0.012728690 0.000005507 -0.006001974 0.004890343 0.000000325 -0.031887755 0.059672684 -0.000076589 -0.000955342 0.000209731 -0.000816944 -0.000956713 0.000207544 0.000817152 0.005840216 -0.002159963 -0.009916307 0.005838085 -0.002162025 0.009915769 0.011082805 -0.001532478 0.000000591 -0.004142754 0.005249090 -0.000004217 0.003680290 -0.000748034 0.000001170 -0.004024833 -0.017866899 0.000012039 0.000970195 -0.001118468 0.000000329 -0.003360867 -0.000664095 0.000000266 -0.002845504 0.001155983 -0.002953543 -0.002844861 0.001155591 0.002954781 0.001947215 -0.000323087 -0.002972902 0.001947048 -0.000323510 0.002973190 0.004043234 -0.000342602 -0.000000001 0.086826211 0.020296829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -910.592530505778 -910.592622787083 -0.000092281305 -910.592552697882 0.000070089201 -910.592625962731 -0.000073264848 -910.592636425760 -0.000010463029 -910.592580361746 0.000056064014 -910.592579978002 0.000000383744 -910.592580655491 -0.000000677489 -910.592580602552 0.000000052939 -910.592580761387 -0.000000158835 -910.592580776449 -0.000000015062 -910.592580776712 -0.000000000263 -910.592580776760 -0.000000000048 -910.592580776788 -0.000000000028 -910.592580777 14 9.064129823882e+02 -4.722617079162e+03 1.607633682724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823639 -18.810738 -18.809867 -18.775770 -14.222510 -14.064515 -10.074883 -10.003658 -9.989442 -9.978854 -9.944268 -9.942953 -9.936081 -9.932779 -9.921922 -9.921891 -9.921392 -9.921374 -9.918544 -1.118216 -1.034988 -0.962554 -0.958925 -0.900259 -0.818550 -0.789416 -0.753738 -0.720403 -0.691998 -0.689356 -0.657803 -0.622955 -0.583446 -0.568330 -0.566288 -0.541278 -0.512874 -0.501132 -0.491786 -0.478805 -0.465658 -0.461583 -0.445086 -0.441280 -0.428182 -0.417460 -0.413439 -0.412054 -0.401419 -0.390584 -0.373740 -0.367213 -0.362252 -0.345552 -0.335047 -0.326245 -0.323047 -0.308669 -0.278445 -0.275897 -0.272476 -0.265599 -0.256869 -0.247550 -0.240161 -0.232345 -0.229387 -0.147854 -0.073804 -0.056753 -0.051338 -0.049996 -0.018411 0.037848 0.054672 0.075996 0.077906 0.083091 0.099821 0.107350 0.116403 0.121840 0.127075 0.130537 0.135765 0.139093 0.151210 0.153994 0.166578 0.173566 0.179691 0.199498 0.209179 0.210098 0.222634 0.229598 0.229834 0.237289 0.250903 0.251679 0.264387 0.268438 0.271524 0.280643 0.304703 0.309089 0.309380 0.317674 0.323357 0.328472 0.342498 0.345682 0.346188 0.353745 0.354264 0.354873 0.362071 0.366981 0.370207 0.381733 0.388736 0.391335 0.394757 0.400494 0.418762 0.423603 0.428927 0.429178 0.444101 0.462464 0.468073 0.472331 0.482551 0.504256 0.530768 0.532268 0.542041 0.559487 0.573172 0.578160 0.580448 0.588768 0.597505 0.601284 0.610390 0.626425 0.646137 0.653408 0.667586 0.667758 0.689627 0.692463 0.713629 0.718430 0.744957 0.747177 0.802432 0.811205 0.859946 0.874591 0.876063 0.891362 0.906296 0.914051 0.924027 0.929561 0.940279 0.957722 0.972178 0.988204 1.006547 1.032689 1.042194 1.096795 1.116552 1.143147 1.155943 1.189261 1.224637 1.236930 1.245668 1.284944 1.329986 1.369543 1.404759 1.467364 1.480968 1.571129 1.691044 1.718710 1.755426 22.230598 22.295906 22.358996 22.501597 22.525518 22.544140 22.548965 22.616477 22.629278 22.638943 22.646051 22.738433 22.754065 31.334070 31.482541 41.443575 41.519141 41.529241 41.545048 29.115334 29.116724 29.116698 29.116860 22.047110 22.043384 15.959124 15.956647 15.954164 15.956985 15.954154 15.955448 15.955462 15.953936 15.952980 15.956489 15.955971 15.956372 15.956283 2.481395 2.431748 2.777822 2.771951 2.058012 1.678461 1.558616 1.825747 1.723969 1.616376 1.777035 1.984374 1.725081 1.656081 1.801183 1.470589 1.573627 1.539419 2.140829 1.740542 1.676620 1.903957 1.518759 1.529277 1.456363 2.019817 1.617820 1.402091 1.368515 1.754601 1.184718 1.908864 1.277595 1.458967 1.427334 1.271321 1.425933 1.525604 1.465909 2.393643 2.324154 2.389440 1.382066 2.422013 2.531099 1.148500 1.478749 1.629784 2.462724 1.732565 1.786510 1.395768 1.535380 2.242674 2.767882 2.745276 1.715742 1.942366 1.970681 1.675318 1.704807 1.457845 1.191360 1.619810 1.154632 1.645811 1.276182 1.576123 2.111352 2.123917 2.012988 2.198070 1.898335 1.532265 0.908400 2.337435 1.160168 1.665426 1.523438 1.464408 1.191980 1.842285 1.824241 1.279863 1.290999 1.384881 2.090935 1.310087 1.481549 1.311805 1.914333 2.002996 1.678816 2.069001 1.825284 1.385157 1.573120 2.018894 1.533016 1.542321 1.513857 2.157405 1.968804 2.116497 1.948707 1.950437 2.097270 1.594009 2.360606 2.049474 1.690851 2.089537 1.922241 2.338318 2.832039 2.299008 1.919622 2.565942 2.186481 2.219814 2.049820 2.005269 3.234467 2.225347 2.310403 3.079579 2.118230 1.948665 2.176970 2.683318 2.898253 2.492515 2.931485 2.205976 2.336752 2.600233 2.695271 2.378441 2.411616 2.790511 2.765697 2.645540 2.861799 2.947141 2.836220 2.920868 2.827178 2.843987 2.919887 2.893425 2.874483 2.877911 3.073886 2.840954 2.669770 2.993248 2.648207 2.498296 2.838103 2.660553 2.997960 2.934293 2.629464 3.064107 3.885819 3.282038 2.966292 3.539431 4.888648 5.066940 5.337764 5.388359 57.410661 57.406703 57.396844 57.405118 57.410913 57.406244 57.402635 57.393355 57.395894 57.399108 57.395030 57.382245 57.381818 80.066004 80.072843 105.851318 105.843711 105.844000 105.838383 9.064129823882D+02 PT1823.600S 2018-04-18T19:35:58.000+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 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.334209 -0.200306 -0.175009 -0.232794 -0.490985 0.048424 0.374835 0.137651 -0.296065 -0.338459 -0.237769 -0.222584 0.437529 0.211144 -0.369856 -0.369778 -0.196079 -0.196111 -0.240451 0.309380 0.282794 0.394928 0.241882 0.243755 0.255981 0.255970 0.235353 0.235351 0.235475 0.00000 -14.06452 -10.07488 -10.00366 -9.98944 -9.97885 -9.94427 -9.94295 -9.93608 -9.93278 -9.92192 -9.92189 -9.92139 -9.92137 -9.91854 -1.11822 -1.03499 -0.96255 -0.95893 -0.90026 -0.81855 -0.78942 -0.75374 -0.72040 -0.69200 -0.68936 -0.65780 -0.62296 -0.58345 -0.56833 -0.56629 -0.54128 -0.51287 -0.50113 -0.49179 -0.47880 -0.46566 -0.46158 -0.44509 -0.44128 -0.42818 -0.41746 -0.41344 -0.41205 -0.40142 -0.39058 -0.37374 -0.36721 -0.36225 -0.34555 -0.33505 -0.32624 -0.32305 -0.30867 -0.27845 -0.27590 -0.27248 -0.26560 -0.25687 -0.24755 -0.24016 -0.23234 -0.22939 -0.14785 -0.07380 -0.05675 -0.05134 -0.05000 -0.01841 0.03785 0.05467 0.07600 0.07791 0.08309 0.09982 0.10735 0.11640 0.12184 0.12707 0.13054 0.13576 0.13909 0.15121 0.15399 0.16658 0.17357 0.17969 0.19950 0.20918 0.21010 0.22263 0.22960 0.22983 0.23729 0.25090 0.25168 0.26439 0.26844 0.27152 0.28064 0.30470 0.30909 0.30938 0.31767 0.32336 0.32847 0.34250 0.34568 0.34619 0.35374 0.35426 0.35487 0.36207 0.36698 0.37021 0.38173 0.38874 0.39134 0.39476 0.40049 0.41876 0.42360 0.42893 0.42918 0.44410 0.46246 0.46807 0.47233 0.48255 0.50426 0.53077 0.53227 0.54204 0.55949 0.57317 0.57816 0.58045 0.58877 0.59751 0.60128 0.61039 0.62642 0.64614 0.65341 0.66759 0.66776 0.68963 0.69246 0.71363 0.71843 0.74496 0.74718 0.80243 0.81120 0.85995 0.87459 0.87606 0.89136 0.90630 0.91405 0.92403 0.92956 0.94028 0.95772 0.97218 0.98820 1.00655 1.03269 1.04219 1.09679 1.11655 1.14315 1.15594 1.18926 1.22464 1.23693 1.24567 1.28494 1.32999 1.36954 1.40476 1.46736 1.48097 1.57113 1.69104 1.71871 1.75543 22.23060 22.29591 22.35900 22.50160 22.52552 22.54414 22.54897 22.61648 22.62928 22.63894 22.64605 22.73843 22.75407 31.33407 31.48254 41.44358 41.51914 41.52924 41.54505 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13232 0.85937 0.94290 0.90802 0.99085 1.15118 1.29662 0.20531 0.37023 0.48595 1.13253 0.85915 0.97653 0.85316 1.28267 1.04432 1.05476 0.40713 0.22733 0.39239 1.13276 0.85882 0.99164 0.93352 0.97643 1.26422 1.04642 0.23469 0.38957 0.36799 1.13272 0.85889 0.98315 0.94455 0.98114 1.24161 1.07572 0.22797 0.40345 0.40308 1.15909 0.83113 0.82300 0.74430 0.94728 1.04394 1.14669 0.08264 0.21904 0.45648 1.15966 0.83048 0.89260 0.65235 0.93816 1.00071 0.96843 0.03695 0.17822 0.31299 1.17439 0.81402 0.76807 0.30780 0.84167 0.93599 0.79142 -0.09385 -0.09381 0.18818 1.17431 0.81394 0.75745 0.38721 0.94469 0.76205 0.88431 -0.09911 -0.04797 0.23672 1.17433 0.81408 0.75247 0.55914 0.96793 0.89565 0.76852 0.09183 0.04640 0.23508 1.17439 0.81404 0.75749 0.56332 0.93149 0.94341 0.73852 0.11385 0.07889 0.21608 1.17445 0.81407 0.76038 0.55223 0.91694 0.95424 0.72106 -0.03726 0.13790 0.22948 1.17438 0.81416 0.75374 0.53709 0.93858 0.91340 0.76394 0.09421 -0.00688 0.24134 1.17446 0.81400 0.77506 0.31728 0.72862 0.83391 0.96353 -0.07122 0.18402 -0.14622 1.17451 0.81431 0.80060 0.15473 0.83868 0.84261 0.78535 0.14144 0.08175 0.15200 1.17438 0.81410 0.75476 0.53709 0.92004 0.77301 0.92646 0.07142 0.23578 0.14562 1.17438 0.81410 0.75476 0.53703 0.92007 0.77298 0.92645 0.07135 0.23569 0.14553 1.17443 0.81417 0.75757 0.51757 0.90793 0.75627 0.93713 0.01137 0.23614 0.08412 1.17443 0.81417 0.75756 0.51763 0.90792 0.75628 0.93713 0.01131 0.23623 0.08414 1.17442 0.81419 0.75621 0.53066 0.93650 0.76001 0.90649 0.14796 0.23935 -0.02867 0.50351 0.18365 0.50618 0.20538 0.45901 0.15272 0.51395 0.24473 0.51362 0.24237 0.51153 0.23854 0.51153 0.23858 0.51510 0.25268 0.51510 0.25268 0.51522 0.25183 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 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.342738 -0.229973 -0.196057 -0.252297 -0.453593 0.029454 0.366127 0.186394 -0.305428 -0.331487 -0.223492 -0.223975 0.426560 0.214015 -0.352648 -0.352344 -0.196681 -0.196797 -0.237127 0.312841 0.288446 0.388265 0.241315 0.244011 0.249930 0.249886 0.232226 0.232219 0.232948 0.00000 3.11270380e-01 -1.32230781e+00 8.56942451e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7912 -3.3610 0.0022 3.4528 -88.3259 -119.9667 -102.7152 16.8638 -0.0147 -0.0041 15.3433 -16.2974 0.9541 16.8638 -0.0147 -0.0041 65.6681 -36.3671 0.0314 -13.9071 -72.1994 0.0218 31.4757 12.7940 0.0760 -0.0601 -6767.4898 -1231.8812 -325.6121 167.6219 -0.4404 136.7629 0.7855 -0.1552 0.6743 -1638.1249 -1271.6231 -277.5965 -0.0038 -0.2933 -41.1732 0 -910.5925808 5.512E-9 1.74E-4 11.4073923,-12.1167474,0.7093551,12.537832,-0.0109139,-0.003019 C01 [X(C13H10N2O4)] 0.3112704 -1.3223078 0.0008569 @ -0.000365189 -0.000075588 0.000000932 0.000032329 -0.000233813 0.000037088 0.000222719 0.000214825 -0.000034540 0.000348809 0.000469255 -0.000027815 0.000480059 0.000266637 0.000020870 -0.000689172 -0.000685268 0.000089631 0.000082136 -0.000139071 0.000001723 -0.000112464 0.000140700 -0.000027306 0.000138797 -0.000071319 0.000005382 0.000068211 -0.000068128 0.000001315 0.000100258 -0.000149402 -0.000002094 -0.000204242 0.000219387 0.000000850 0.000020101 0.000133771 0.000018571 0.000077120 0.000319940 -0.000084949 0.000121368 -0.000015497 0.000025575 0.000130523 -0.000025604 -0.000028909 -0.000123667 0.000041399 -0.000155389 -0.000125764 0.000040113 0.000157296 0.000027170 -0.000153409 -0.000001088 -0.000078758 0.000137790 -0.000001427 0.000021320 0.000021866 -0.000000990 -0.000053457 -0.000409510 0.000003066 -0.000015272 -0.000020857 0.000000422 -0.000051608 -0.000003046 0.000000601 -0.000053349 -0.000000305 -0.000121411 -0.000052465 -0.000000908 0.000122542 -0.000002200 -0.000001042 -0.000078379 -0.000002026 -0.000001040 0.000078276 0.000058712 0.000048122 0.000000157 248.15009999999984 AuxInfo=1/0/N:19,17,18,11,12,15,16,9,10,13,7,8,14,5,6,2,3,4,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s7;s8;s9;s10s11;s1;s1s2s5;s13;s13;s15;s16;s17s18;s9;s10;s5;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000298756 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:19,17,18,11,12,15,16,9,10,13,7,8,14,5,6,2,3,4,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s7;s8;s9;s10s11;s1;s1s2s5;s13;s13;s15;s16;s17s18;s9;s10;s5;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12234.inp" -scrdir="/scratch/" chk=000298756-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 000298756 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 16 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 (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| 0.000690 0.000174 0.007225 0.003043 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.242588e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1297.9778143317 210 496 210 67 67 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 29 29 29 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 0 248.15009999999984 AuxInfo=1/0/N:19,17,18,11,12,15,16,9,10,13,7,8,14,5,6,2,3,4,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s7;s8;s9;s10s11;s1;s1s2s5;s13;s13;s15;s16;s17s18;s9;s10;s5;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364198 0.000000 6.071441 6.537420 0.000000 3.968983 4.979442 2.270893 0.000000 2.247830 2.382492 4.232096 2.613932 0.000000 4.817066 5.271886 1.287810 1.310455 2.946848 0.000000 3.616702 3.023939 3.703428 2.887800 1.400988 2.553850 0.000000 4.678082 4.451368 2.377842 2.400036 2.467922 1.470548 1.440186 0.000000 4.365291 2.916537 4.825733 4.308112 2.474342 3.823939 1.426833 2.448718 0.000000 6.012406 5.432403 2.723511 3.650674 3.767671 2.452781 2.490639 1.418912 2.830125 0.000000 5.755157 4.255798 4.984839 5.088665 3.751808 4.276253 2.461254 2.807852 1.403560 2.432003 0.000000 6.469025 5.361741 4.124021 4.839048 4.271249 3.753656 2.870413 2.445028 2.459580 1.400653 1.419128 0.000000 1.436496 2.814467 7.506516 5.378938 3.597327 6.253551 4.898512 6.060579 5.414695 7.354458 6.817298 7.685154 0.000000 1.416499 1.249169 5.618365 3.851156 1.391748 4.331179 2.500919 3.790121 3.001015 4.988661 4.403112 5.241567 2.444979 0.000000 2.448729 3.492307 8.275974 6.167697 4.440216 7.041590 5.681945 6.843769 6.117812 8.108021 7.491767 8.396146 1.407400 3.305666 0.000000 2.448896 3.488096 8.276637 6.169266 4.439334 7.042272 5.680525 6.843206 6.115096 8.107064 7.489034 8.394237 1.407409 3.303330 2.463484 0.000000 3.735564 4.563614 9.669903 7.534108 5.793238 8.434255 7.018752 8.221834 7.349131 9.470937 8.712046 9.694309 2.426108 4.579930 1.413371 2.834129 0.000000 3.735668 4.560388 9.670463 7.535385 5.792554 8.434815 7.017595 8.221356 7.346862 9.470109 8.709687 9.692645 2.426109 4.578239 2.834129 1.413364 2.449652 0.000000 4.236243 5.013867 10.297556 8.133288 6.363572 9.051833 7.599974 8.831349 7.892995 10.084089 9.261877 10.282217 2.801541 5.099490 2.452426 2.452425 1.414383 1.414388 0.000000 4.090690 2.163471 5.804001 4.985144 2.698889 4.713678 2.169586 3.436826 1.091805 3.921930 2.175569 3.451290 4.902505 2.674928 5.547594 5.543966 6.671646 6.668622 7.167438 0.000000 6.833581 6.461709 2.321073 3.911248 4.625262 2.603840 3.463172 2.158929 3.922353 1.092779 3.438002 2.183724 8.219486 5.923003 8.975378 8.974906 10.359425 10.359006 10.986971 5.014102 0.000000 2.319967 3.264292 3.754296 1.771643 1.037788 2.497611 2.064568 2.587540 3.370465 4.001377 4.525459 4.790676 3.756413 2.090358 4.603448 4.604077 5.974179 5.974656 6.554236 3.720185 4.671132 0.000000 6.457810 4.653472 6.052300 6.164878 4.628685 5.371340 3.444612 3.903020 2.157325 3.425042 1.095191 2.182306 7.379146 5.055618 7.994628 7.991255 9.125724 9.122761 9.641081 2.492209 4.349926 5.485613 0.000000 7.558910 6.365663 4.758867 5.790723 5.364934 4.619937 3.964082 3.437719 3.449262 2.167463 2.189033 1.093685 8.759993 6.315032 9.453234 9.451224 10.738493 10.736713 11.326572 4.354541 2.526102 5.866839 2.522244 0.000000 2.665745 3.615638 7.922254 5.901050 4.298867 6.726458 5.459602 6.544978 5.927075 7.776333 7.250048 8.089326 2.171288 3.349513 1.094172 3.446744 2.192540 3.928112 3.452322 5.442906 8.611603 4.436148 7.780126 9.128356 0.000000 2.666047 3.608467 7.923509 5.903980 4.297287 6.727749 5.457017 6.543964 5.922142 7.774596 7.245076 8.085845 2.171317 3.345468 3.446755 1.094172 3.928112 2.192513 3.452308 5.436389 8.610760 4.437333 7.774017 9.124697 4.336488 0.000000 4.618108 5.336312 10.366008 8.263036 6.573514 9.151476 7.754109 8.939610 8.045526 10.161469 9.373193 10.361635 3.419864 5.400373 2.173703 3.929234 1.095106 3.442821 2.180574 7.357793 11.043159 6.751615 9.751213 11.386612 2.524443 5.023195 0.000000 4.618261 5.331409 10.366942 8.265110 6.572448 9.152399 7.752250 8.938833 8.041845 10.160099 9.369297 10.358871 3.419867 5.397828 3.929235 2.173698 3.442819 1.095107 2.180577 7.352921 11.042465 6.752369 9.746285 11.383630 5.023195 2.524407 4.349088 0.000000 5.331186 6.011141 11.390014 9.217777 7.452008 10.146190 8.673141 9.919077 8.913758 11.160689 10.266939 11.323762 3.896662 6.172459 3.443610 3.443608 2.179207 2.179214 1.095121 8.143806 12.072977 7.648664 10.595324 12.357431 4.359116 4.359097 2.511802 2.511806 0.000000 C13H10N2O4 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 0 248.15009999999984 AuxInfo=1/0/N:19,17,18,11,12,15,16,9,10,13,7,8,14,5,6,2,3,4,1/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s7;s8;s9;s10s11;s1;s1s2s5;s13;s13;s15;s16;s17s18;s9;s10;s5;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9051793 0.1652556 0.1471848 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 47400 LenC2= 7643 LenP2D= 24933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.94D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 200 200 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -910.108347217010 -910.136136019943 -0.027788802933 -907.827889579666 2.308246440276 -910.218651878521 -2.390762298855 -910.224405353614 -0.005753475093 -910.485479336496 -0.261073982881 -910.487577897095 -0.002098560599 -910.560422651954 -0.072844754859 -910.590681672428 -0.030259020474 -910.592344616669 -0.001662944241 -910.592588087469 -0.000243470799 -910.592636102857 -0.000048015389 -910.592578699880 0.000057402977 -910.592565922333 0.000012777547 -910.592579888656 -0.000013966323 -910.592580413375 -0.000000524719 -910.592580621909 -0.000000208533 -910.592580689420 -0.000000067511 -910.592580694604 -0.000000005184 -910.592580694845 -0.000000000241 -910.592580694858 -0.000000000013 -910.592580694859 -0.000000000001 -910.592580695 22 9.064129784865e+02 -4.722617042337e+03 1.607633668824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138783. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 7.45D+02 1.47D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 8.58D+02 9.78D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 1.89D+00 1.97D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 1.90D-03 5.53D-03. 78 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 3.36D-07 6.55D-05. 21 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 3.17D-11 1.15D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 5.45D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 450 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.926 4.577 158.941 0.014 -0.061 107.022 532.049 37.327 368.861 0.067 -0.141 202.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1737.300S 2018-04-18T19:43:24.000+02:00 -18.82364 -18.81074 -18.80987 -18.77577 -14.22251 -14.06451 -10.07488 -10.00366 -9.98944 -9.97885 -9.94427 -9.94295 -9.93608 -9.93278 -9.92192 -9.92189 -9.92139 -9.92137 -9.91854 -1.11822 -1.03499 -0.96255 -0.95892 -0.90026 -0.81855 -0.78942 -0.75374 -0.72040 -0.69200 -0.68936 -0.65780 -0.62296 -0.58345 -0.56833 -0.56629 -0.54128 -0.51287 -0.50113 -0.49179 -0.47880 -0.46566 -0.46158 -0.44509 -0.44128 -0.42818 -0.41746 -0.41344 -0.41205 -0.40142 -0.39058 -0.37374 -0.36721 -0.36225 -0.34555 -0.33505 -0.32625 -0.32305 -0.30867 -0.27845 -0.27590 -0.27248 -0.26560 -0.25687 -0.24755 -0.24016 -0.23235 -0.22939 -0.14785 -0.07380 -0.05675 -0.05134 -0.05000 -0.01841 0.03785 0.05467 0.07600 0.07791 0.08309 0.09982 0.10735 0.11640 0.12184 0.12707 0.13054 0.13576 0.13909 0.15121 0.15399 0.16658 0.17357 0.17969 0.19950 0.20918 0.21010 0.22263 0.22960 0.22983 0.23729 0.25090 0.25168 0.26439 0.26844 0.27152 0.28064 0.30470 0.30909 0.30938 0.31767 0.32336 0.32847 0.34250 0.34568 0.34619 0.35374 0.35426 0.35487 0.36207 0.36698 0.37021 0.38173 0.38874 0.39133 0.39476 0.40049 0.41876 0.42360 0.42893 0.42918 0.44410 0.46246 0.46807 0.47233 0.48255 0.50426 0.53077 0.53227 0.54204 0.55949 0.57317 0.57816 0.58045 0.58877 0.59750 0.60128 0.61039 0.62643 0.64614 0.65341 0.66759 0.66776 0.68963 0.69246 0.71363 0.71843 0.74496 0.74718 0.80243 0.81120 0.85995 0.87459 0.87606 0.89136 0.90630 0.91405 0.92403 0.92956 0.94028 0.95772 0.97218 0.98820 1.00655 1.03269 1.04219 1.09679 1.11655 1.14315 1.15594 1.18926 1.22464 1.23693 1.24567 1.28494 1.32999 1.36954 1.40476 1.46736 1.48097 1.57113 1.69104 1.71871 1.75543 22.23060 22.29591 22.35900 22.50160 22.52552 22.54414 22.54897 22.61648 22.62928 22.63894 22.64605 22.73843 22.75406 31.33407 31.48254 41.44358 41.51914 41.52924 41.54505 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 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.342737 -0.229974 -0.196057 -0.252297 -0.453595 0.029455 0.366128 0.186394 -0.305429 -0.331485 -0.223492 -0.223975 0.426553 0.214017 -0.352642 -0.352346 -0.196681 -0.196796 -0.237127 0.312841 0.288446 0.388265 0.241315 0.244011 0.249929 0.249887 0.232226 0.232218 0.232949 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N C C C C C C C C C C C C C -0.342737 -0.229974 -0.196057 -0.252297 -0.065330 0.029455 0.366128 0.186394 0.007412 -0.043039 0.017822 0.020035 0.426553 0.214017 -0.102713 -0.102459 0.035545 0.035422 -0.004178 0.00000 3.12826963e-01 1.32194003e+00 1.48466592e-03 2.76925646e+02 4.57677944e+00 1.58940866e+02 1.43757997e-02 -6.13985393e-02 1.07021861e+02 -35.7438 -12.1835 -8.2139 -1.3010 -0.0012 -0.0008 -0.0007 22.2210 47.5467 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.7279 21.2493 47.5449 50.8552 64.3092 109.4622 126.8833 153.7648 209.0288 269.3682 271.9869 283.5998 330.2921 386.9873 400.0159 409.2907 424.3965 482.1091 510.6299 525.9883 532.8025 610.0306 622.2391 660.7936 663.6311 682.1092 687.3098 693.0610 722.2651 761.7670 780.7540 783.0156 808.1213 833.4833 863.6240 893.5778 911.8850 915.4546 952.7304 968.4271 983.1580 989.3089 992.6518 1005.5065 1019.1944 1037.6630 1066.2749 1073.5708 1115.8075 1145.2784 1161.6982 1171.9221 1172.8835 1183.5995 1197.7647 1241.9584 1303.9620 1308.6488 1346.1416 1383.7813 1384.3000 1436.9924 1440.3354 1471.2290 1481.3288 1521.0948 1584.8049 1601.2103 1607.2658 1618.4460 1671.4710 3135.3364 3145.8549 3147.5133 3159.4223 3167.7941 3169.1856 3177.6617 3186.5096 3191.2186 3273.4626 4.2532 5.9738 9.9873 6.4052 9.7642 5.2334 7.8118 6.4933 5.6557 6.9920 5.3510 8.7828 8.9646 6.3186 10.0725 2.8534 3.7629 3.7020 8.7210 3.4390 7.1557 6.5391 6.2944 8.1027 5.6272 5.7728 9.7857 1.7763 4.7349 6.2646 2.1350 1.3571 7.7112 1.2477 5.8048 1.3616 1.1121 1.4929 7.7917 1.3785 1.3405 6.2346 1.3270 1.3182 2.0974 2.9252 2.9910 1.4991 3.6008 1.8620 1.6040 1.0553 1.4062 1.7875 3.3605 1.6567 1.3223 2.5336 3.5795 4.5989 10.2061 2.9438 2.2089 2.2815 2.8457 2.5563 4.3656 6.0946 6.9489 6.3572 8.8336 1.0852 1.0893 1.0880 1.0934 1.0920 1.0969 1.1012 1.0941 1.0983 1.0790 0.0032 0.0016 0.0133 0.0098 0.0238 0.0369 0.0741 0.0905 0.1456 0.2989 0.2332 0.4162 0.5762 0.5575 0.9496 0.2816 0.3993 0.5070 1.3398 0.5606 1.1968 1.4337 1.4359 2.0846 1.4601 1.5825 2.7236 0.5027 1.4553 2.1418 0.7668 0.4902 2.9671 0.5107 2.5508 0.6406 0.5448 0.7371 4.1670 0.7617 0.7634 3.5952 0.7704 0.7852 1.2836 1.8558 2.0036 1.0180 2.6414 1.4390 1.2754 0.8540 1.1397 1.4754 2.8405 1.5056 1.3247 2.5565 3.8217 5.1885 11.5231 3.5815 2.6999 2.9096 3.6791 3.4848 6.4602 9.2064 10.5765 9.8109 14.5408 6.2854 6.3513 6.3507 6.4305 6.4561 6.4908 6.5514 6.5456 6.5898 6.8124 0.0142 0.0777 3.9518 1.0041 0.0499 0.1705 6.1659 1.6137 0.7448 14.9513 0.4321 0.0207 2.2757 2.7884 2.6734 0.0128 0.9518 11.8262 5.2380 11.7728 0.6121 0.1357 5.9289 3.9785 13.9564 0.4566 2.7993 44.1687 12.0037 4.5341 64.4036 76.8540 11.8803 0.0001 3.3521 4.9073 98.9901 4.7438 211.8582 0.1005 4.6886 8.2402 0.6872 1.3510 40.6200 20.1381 16.5143 10.9880 551.2919 100.8743 72.2472 0.0305 232.7730 58.4759 284.5498 118.0898 0.1059 93.9395 435.7781 72.1751 1.0621 38.5961 4.5922 130.1574 58.8256 397.9525 299.5830 7.7619 5.8783 140.4167 216.2861 0.2742 8.7763 7.6218 29.4984 7.5521 14.2583 6.2527 5.3360 11.9448 157.3386 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 -0.14 0.00 0.00 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