Gaussian 09 GINC-KIMIK2028 CBGUSER 000226572 EM64L-G09RevD.01 9-Jan-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 218.14729999999992 0 1 AuxInfo=1/0/N:16,17,10,11,14,15,12,8,6,13,9,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30OO1NN2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;s3;s2s3;s4;s5s7;s6;s6;s8s9;s1;s10s13;s11s13;s8;s1;s10;s11;s12;s14;s15;s16;s16;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19679.inp" -scrdir="/scratch/" chk=000226572.chk nprocshared=4 mem=7500MB #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 000226572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 15 16 16 16 17 17 17 13 17 7 4 6 7 8 9 26 27 10 11 9 12 16 12 14 18 15 19 20 14 15 21 22 23 24 25 28 29 30 1.361 1.4268 1.2319 1.37 1.4432 1.3997 1.29 1.3654 1.0125 1.0123 1.3945 1.3947 1.4995 1.4656 1.5078 1.3334 1.3948 1.0855 1.3949 1.0867 1.0829 1.3949 1.3948 1.0847 1.0866 1.094 1.094 1.0931 1.0952 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 4 4 6 3 9 9 26 3 3 10 2 2 3 4 4 12 5 5 7 6 6 14 6 6 15 8 8 9 1 1 14 10 10 13 11 11 13 8 8 8 23 23 24 1 1 1 28 28 29 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 6 7 7 8 26 27 27 10 11 11 3 9 9 12 16 16 7 12 12 14 18 18 15 19 19 9 20 20 14 15 15 13 21 21 13 22 22 23 24 25 24 25 25 28 29 30 29 30 30 117.0749 113.1027 122.2174 124.6713 118.9704 119.9885 119.8988 120.1126 119.9848 119.9932 120.022 125.7043 117.2358 117.0513 124.8415 117.6524 117.5049 116.5131 124.1842 119.3018 119.989 122.1452 117.8234 119.9922 121.8997 118.1013 117.425 119.947 122.6277 120.0035 120.001 119.9956 120.0046 116.1902 123.8033 119.9967 119.6912 120.3117 109.2709 109.2132 111.7236 108.9804 108.7544 108.8557 111.5481 107.1621 111.5648 106.9703 112.2788 106.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 13 6 7 4 4 7 7 4 4 6 6 3 3 26 26 27 27 3 3 11 11 3 3 10 10 2 2 3 3 4 4 16 16 4 4 4 12 12 12 5 5 7 7 6 6 18 18 6 6 19 19 1 1 15 15 1 1 14 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 4 4 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 16 16 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 14 15 28 29 30 8 8 10 11 10 11 2 9 2 9 12 16 7 12 7 12 14 18 14 18 15 19 15 19 5 12 5 12 9 20 9 20 23 24 25 23 24 25 8 20 8 20 13 21 13 21 13 22 13 22 10 21 10 21 11 22 11 22 0.0023 -179.9251 -63.3566 179.8752 63.1092 -177.7514 3.2677 151.0541 -28.9604 -29.9942 149.9912 173.6545 -5.2418 -5.2057 175.898 0.6274 -179.7738 -179.7835 -0.1312 0.1132 179.7655 179.992 -2.429 0.0065 177.5855 -179.9832 -0.9478 0.0022 179.0377 4.1876 -175.4825 -176.8203 3.5095 -2.1831 177.9833 178.2176 -1.6161 57.4941 -61.6308 177.8875 -122.8771 117.998 -2.4837 -179.6957 0.1331 -0.0525 179.7763 -0.0129 179.4978 -177.6952 1.8156 -0.0045 179.7721 -179.0762 0.7004 -179.9168 0.6116 0.0106 -179.461 179.9255 0.1503 -0.0019 -179.7771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7305 LenP2D= 24136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.73D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00139 0.01087 0.01313 0.01674 0.01847 0.01883 0.01910 0.02032 0.02096 0.02124 0.02150 0.02152 0.02160 0.02163 0.02167 0.02173 0.02191 0.02214 0.02250 0.02559 0.02879 0.04045 0.06740 0.07168 0.09917 0.10697 0.14453 0.14889 0.15524 0.15827 0.15963 0.16001 0.16007 0.16026 0.16053 0.16080 0.16189 0.16304 0.16427 0.21943 0.22277 0.23032 0.23598 0.24171 0.24410 0.24961 0.25069 0.25246 0.25799 0.27137 0.30790 0.31464 0.32161 0.33933 0.34211 0.34217 0.34277 0.34548 0.34668 0.34837 0.35234 0.35261 0.35476 0.35698 0.36045 0.38879 0.41338 0.41966 0.42305 0.44340 0.45339 0.45669 0.45845 0.46150 0.46470 0.48078 0.50154 0.52037 0.54107 0.57325 0.63088 0.80885 0.85044 RFO step: Lambda=-3.75105326D-08. 1 2 0.00130033 0.00000084 0.00000044 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.65198 2.76773 2.42666 2.66212 2.75461 2.66658 2.53517 2.59286 1.91872 1.93377 2.68000 2.69082 2.80329 2.70248 2.86204 2.63427 2.66934 2.05908 2.64860 2.05977 2.06844 2.67184 2.67896 2.06748 2.06765 2.08071 2.08956 2.08979 2.09286 2.07855 2.09286 2.04716 1.96699 2.16245 2.15374 2.05761 2.13599 2.02827 2.11893 2.13950 2.06775 2.07593 2.18559 2.08012 2.01748 2.16219 2.01241 2.10858 1.97174 2.21072 2.10073 2.10060 2.08854 2.09405 2.10428 2.07455 2.10435 2.06591 2.09217 2.12511 2.18208 2.01711 2.08399 2.10010 2.06645 2.11664 2.10146 2.10912 2.07261 1.91814 1.93702 1.93697 1.89733 1.89613 1.87704 1.94264 1.83598 1.94240 1.91511 1.91126 1.91518 0.00309 -3.13864 -1.06958 3.14063 1.06768 3.14091 -0.00187 -3.11894 0.02048 0.02383 -3.11993 -3.14030 0.00134 -0.00003 -3.14156 0.00069 -3.14011 3.14003 -0.00173 0.00118 -3.14058 3.13904 -0.00460 -0.00037 3.13918 -3.13983 0.00045 -0.00033 3.13995 0.00023 -3.14121 -3.14142 0.00033 0.00090 -3.14135 -3.14153 -0.00060 -0.00731 -2.10657 2.09042 3.13505 1.03579 -1.05041 3.14038 -0.00054 -0.00139 3.14088 0.00072 -3.14122 -3.13882 0.00242 0.00068 -3.14150 -3.13958 0.00143 3.14108 -0.00014 -0.00037 3.14159 3.14139 0.00037 -0.00033 -3.14135 0.00000 0.00000 0.00002 0.00006 -0.00002 -0.00005 0.00005 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 -0.00004 0.00000 -0.00001 0.00000 -0.00005 0.00004 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00006 0.00004 -0.00005 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00004 0.00002 -0.00006 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00001 0.00010 -0.00007 -0.00006 -0.00001 0.00004 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00007 0.00001 -0.00010 -0.00009 0.00010 0.00008 0.00004 0.00014 0.00025 -0.00024 -0.00027 -0.00036 -0.00039 -0.00032 -0.00031 -0.00019 -0.00019 -0.00007 0.00020 0.00005 -0.00001 -0.00006 -0.00012 0.00001 -0.00004 0.00004 -0.00001 -0.00001 -0.00004 -0.00004 -0.00008 0.00015 0.00021 0.00015 0.00021 -0.00002 0.00005 -0.00031 -0.00023 -0.00055 -0.00056 -0.00047 -0.00029 -0.00030 -0.00021 0.00002 -0.00006 -0.00005 -0.00012 -0.00001 0.00002 0.00004 0.00007 0.00000 -0.00001 0.00004 0.00003 -0.00002 -0.00005 -0.00003 -0.00006 0.00002 0.00004 0.00003 0.00004 0.00000 0.00001 0.00003 0.00014 0.00002 -0.00010 0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 -0.00005 0.00000 -0.00004 0.00000 -0.00003 0.00003 -0.00005 0.00008 -0.00003 -0.00001 -0.00008 0.00008 0.00002 0.00007 -0.00009 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00004 0.00001 -0.00004 -0.00003 0.00006 -0.00004 -0.00002 -0.00004 0.00001 0.00002 0.00004 0.00000 -0.00022 -0.00022 0.00029 0.00031 0.00033 -0.00007 0.00001 -0.00154 -0.00111 -0.00161 -0.00118 -0.00003 0.00001 0.00006 0.00009 0.00008 -0.00010 0.00024 0.00023 -0.00022 -0.00023 0.00027 0.00031 -0.00016 -0.00013 -0.00031 -0.00021 0.00011 0.00021 -0.00007 -0.00007 -0.00011 -0.00011 -0.00017 -0.00001 0.00001 0.00018 -0.00045 -0.00044 -0.00037 -0.00062 -0.00061 -0.00054 0.00018 0.00001 0.00018 0.00001 0.00007 0.00016 0.00003 0.00013 0.00003 0.00003 -0.00006 -0.00007 0.00007 -0.00003 0.00008 -0.00002 -0.00012 -0.00011 -0.00013 -0.00012 -0.00002 -0.00003 0.00006 0.00017 -0.00003 -0.00010 0.00005 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00010 0.00004 -0.00008 0.00004 -0.00006 0.00007 -0.00001 -0.00004 -0.00004 0.00008 0.00006 0.00009 -0.00016 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00006 -0.00004 -0.00002 0.00004 -0.00002 0.00014 -0.00006 -0.00010 -0.00003 0.00010 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00032 -0.00032 0.00040 0.00039 0.00037 0.00007 0.00026 -0.00178 -0.00138 -0.00197 -0.00157 -0.00034 -0.00031 -0.00013 -0.00010 0.00001 0.00010 0.00029 0.00022 -0.00028 -0.00035 0.00029 0.00027 -0.00012 -0.00013 -0.00031 -0.00025 0.00007 0.00013 0.00008 0.00014 0.00004 0.00010 -0.00020 0.00004 -0.00029 -0.00005 -0.00099 -0.00100 -0.00084 -0.00091 -0.00091 -0.00075 0.00020 -0.00004 0.00013 -0.00011 0.00006 0.00019 0.00007 0.00020 0.00004 0.00002 -0.00002 -0.00005 0.00005 -0.00008 0.00005 -0.00008 -0.00010 -0.00008 -0.00010 -0.00008 2.65196 2.76770 2.42672 2.66229 2.75459 2.66648 2.53522 2.59284 1.91871 1.93379 2.67999 2.69081 2.80328 2.70248 2.86204 2.63424 2.66931 2.05908 2.64861 2.05977 2.06844 2.67185 2.67895 2.06747 2.06764 2.08068 2.08961 2.08977 2.09287 2.07853 2.09286 2.04717 1.96702 2.16244 2.15373 2.05752 2.13602 2.02819 2.11897 2.13944 2.06782 2.07593 2.18555 2.08008 2.01756 2.16226 2.01250 2.10842 1.97174 2.21076 2.10069 2.10061 2.08853 2.09404 2.10429 2.07455 2.10434 2.06591 2.09214 2.12514 2.18206 2.01712 2.08401 2.10009 2.06650 2.11659 2.10144 2.10915 2.07259 1.91827 1.93695 1.93686 1.89730 1.89624 1.87700 1.94264 1.83597 1.94243 1.91512 1.91122 1.91519 0.00277 -3.13895 -1.06918 3.14102 1.06805 3.14098 -0.00161 -3.12072 0.01910 0.02187 -3.12150 -3.14065 0.00104 -0.00016 3.14153 0.00070 -3.14001 3.14032 -0.00151 0.00090 -3.14092 3.13932 -0.00433 -0.00049 3.13904 -3.14014 0.00020 -0.00026 3.14008 0.00030 -3.14107 -3.14137 0.00043 0.00070 -3.14131 3.14136 -0.00065 -0.00830 -2.10757 2.08958 3.13414 1.03488 -1.05116 3.14058 -0.00058 -0.00126 3.14077 0.00078 -3.14104 -3.13875 0.00262 0.00072 -3.14148 -3.13960 0.00139 3.14113 -0.00023 -0.00032 3.14151 3.14129 0.00029 -0.00043 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.005676 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.180710e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 15 16 16 16 17 17 17 13 17 7 4 6 7 8 9 26 27 10 11 9 12 16 12 14 18 15 19 20 14 15 21 22 23 24 25 28 29 30 1.4034 1.4646 1.2841 1.4087 1.4577 1.4111 1.3416 1.3721 1.0153 1.0233 1.4182 1.4239 1.4834 1.4301 1.5145 1.394 1.4126 1.0896 1.4016 1.09 1.0946 1.4139 1.4176 1.0941 1.0942 1.1011 1.1057 1.1059 1.1075 1.0999 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 4 4 6 3 9 9 26 3 3 10 2 2 3 4 4 12 5 5 7 6 6 14 6 6 15 8 8 9 1 1 14 10 10 13 11 11 13 8 8 8 23 23 24 1 1 1 28 28 29 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 6 7 7 8 26 27 27 10 11 11 3 9 9 12 16 16 7 12 12 14 18 18 15 19 19 9 20 20 14 15 15 13 21 21 13 22 22 23 24 25 24 25 25 28 29 30 29 30 30 117.2935 112.7002 123.8995 123.4003 117.8926 122.383 116.2113 121.4056 122.5843 118.4735 118.9421 125.225 119.1821 115.5928 123.8846 115.3026 120.8127 112.9723 126.665 120.3627 120.3556 119.6643 119.98 120.5664 118.8629 120.5707 118.3676 119.8724 121.7599 125.0239 115.572 119.4041 120.327 118.3986 121.2744 120.4048 120.8435 118.7517 109.9012 110.9829 110.98 108.7091 108.6405 107.5464 111.3052 105.1939 111.2914 109.7275 109.5069 109.7315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 17 17 13 13 13 6 7 4 4 7 7 4 4 6 6 3 3 26 26 27 27 3 3 11 11 3 3 10 10 2 2 3 3 4 4 16 16 4 4 4 12 12 12 5 5 7 7 6 6 18 18 6 6 19 19 1 1 15 15 1 1 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 4 4 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 16 16 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 14 15 28 29 30 8 8 10 11 10 11 2 9 2 9 12 16 7 12 7 12 14 18 14 18 15 19 15 19 5 12 5 12 9 20 9 20 23 24 25 23 24 25 8 20 8 20 13 21 13 21 13 22 13 22 10 21 10 21 11 22 11 0.1771 -179.8306 -61.2822 179.9446 61.1738 179.9611 -0.107 -178.7022 1.1733 1.3656 -178.7589 -179.9262 0.077 -0.0015 180.0017 0.0397 -179.9149 179.9103 -0.0992 0.0678 -179.9418 179.8536 -0.2634 -0.0214 179.8616 -179.8989 0.0259 -0.0187 179.906 0.0131 -179.9781 -179.9899 0.019 0.0514 -179.9864 180.0037 -0.0341 -0.4187 -120.6974 119.7723 179.6251 59.3464 -60.1838 179.9307 -0.0308 -0.0795 179.9591 0.0414 -179.9789 -179.8412 0.1384 0.039 -179.9945 -179.8845 0.0821 179.9708 -0.0083 -0.0212 179.9997 179.9884 0.0211 -0.0189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:16,17,10,11,14,15,12,8,6,13,9,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30OO1NN2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;s3;s2s3;s4;s5s7;s6;s6;s8s9;s1;s10s13;s11s13;s8;s1;s10;s11;s12;s14;s15;s16;s16;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.409981 0.000000 5.593606 2.342922 0.000000 6.259581 3.572890 1.369965 0.000000 8.884619 2.677120 3.691360 4.182686 0.000000 4.150386 2.947206 1.443220 2.347613 4.948580 0.000000 6.492453 1.231901 1.399686 2.424978 2.437347 2.517994 0.000000 7.543570 3.971600 2.291889 1.289969 3.689275 3.548075 2.742349 0.000000 7.931342 2.336002 2.473197 2.819845 1.365365 3.844447 1.499509 2.392973 0.000000 3.658525 2.908371 2.457471 3.588956 5.303350 1.394502 2.999667 4.687578 4.449920 0.000000 3.658410 4.231210 2.457780 2.748643 6.102971 1.394739 3.717078 4.024073 4.901864 2.415821 0.000000 8.373600 3.530897 2.790886 2.443841 2.384960 4.228504 2.446147 1.465633 1.333413 5.115894 5.023779 0.000000 1.360986 5.164227 4.232620 4.933887 7.568870 2.789400 5.158845 6.210898 6.582499 2.416026 2.415893 7.013623 0.000000 2.386747 4.177385 3.735690 4.721954 6.672797 2.415514 4.374366 5.913309 5.837580 1.394848 2.789527 6.467505 1.394874 0.000000 2.386678 5.186083 3.735965 4.119693 7.324443 2.415761 4.894306 5.402557 6.189051 2.789716 1.394851 6.394936 1.394829 2.415900 0.000000 8.448734 5.478056 3.669056 2.396456 4.925704 4.734330 4.249790 1.507831 3.749754 5.962054 4.881764 2.542210 7.178044 7.078282 6.195828 0.000000 1.426774 6.776343 6.370895 7.209990 9.348169 4.965024 7.067589 8.462399 8.540720 4.103223 4.793089 9.138573 2.378156 2.708620 3.670776 9.483565 0.000000 4.514376 2.395974 2.713958 3.966107 4.777002 2.175683 2.765835 4.867856 4.143873 1.085457 3.413058 5.004119 3.384204 2.130065 3.874120 6.245433 4.695976 0.000000 4.518382 4.745718 2.710346 2.493027 6.247189 2.174403 4.024941 3.655540 4.966226 3.412882 1.086689 4.831018 3.387465 3.875712 2.134117 4.253763 5.753743 4.333779 0.000000 9.443890 4.449146 3.870616 3.392957 2.693233 5.304444 3.457702 2.214820 2.123168 6.185419 6.051880 1.082923 8.085202 7.541703 7.432616 2.732067 10.214255 6.026477 5.776302 0.000000 2.693260 4.576972 4.568148 5.644494 7.119858 3.371291 4.987878 6.777920 6.440288 2.111366 3.872527 7.195214 2.192247 1.084748 3.422886 7.999427 2.408074 2.380475 4.959067 8.253231 0.000000 2.634749 6.185242 4.606945 4.768674 8.230637 3.398363 5.827120 6.013260 7.047836 3.876268 2.151203 7.126281 2.157781 3.402680 1.086569 6.606742 4.052126 4.960660 2.444994 8.124201 4.333605 0.000000 8.358783 5.903819 3.982168 2.681953 5.585055 4.878726 4.709705 2.135267 4.380609 6.213025 4.751668 3.270321 7.138937 7.223838 6.013389 1.094045 9.499316 6.645789 3.933557 3.513555 8.214823 6.273618 0.000000 8.364879 5.961346 4.002195 2.708283 5.566549 4.893363 4.737901 2.134481 4.372259 6.055952 4.977585 3.239366 7.146791 7.088072 6.192222 1.093976 9.389736 6.362872 4.400180 3.451451 7.990385 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1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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8.976276 2.648887 3.652377 4.209582 0.000000 4.243295 2.958969 1.457679 2.386266 4.905199 0.000000 6.630262 1.284136 1.411093 2.488595 2.381592 2.525989 0.000000 7.657655 4.107173 2.356382 1.341556 3.732687 3.627305 2.823390 0.000000 8.036713 2.388982 2.449540 2.842607 1.372083 3.830711 1.483438 2.425439 0.000000 3.769556 2.791643 2.522442 3.723943 5.258636 1.418193 2.998400 4.864330 4.473316 0.000000 3.686753 4.372940 2.476186 2.680735 6.120895 1.423923 3.793458 4.019896 4.916820 2.448122 0.000000 8.473196 3.649711 2.798489 2.446263 2.471859 4.250234 2.496867 1.430092 1.393995 5.224298 5.006921 0.000000 1.403367 5.233166 4.300169 4.987098 7.592436 2.843177 5.235836 6.316645 6.634430 2.451784 2.446497 7.082927 0.000000 2.499203 4.130498 3.807593 4.836792 6.659518 2.455879 4.409971 6.078386 5.881727 1.412553 2.821251 6.576115 1.413878 0.000000 2.386765 5.320558 3.769498 4.080897 7.350082 2.453934 4.976406 5.418225 6.216573 2.823184 1.401579 6.395771 1.417644 2.444775 0.000000 8.489670 5.620748 3.721007 2.414616 5.028521 4.792581 4.336669 1.514528 3.822839 6.137311 4.808186 2.560833 7.236385 7.229472 6.134271 0.000000 1.464618 6.974656 6.582296 7.404288 9.542739 5.143557 7.296534 8.719437 8.762231 4.302054 4.894514 9.379808 2.449397 2.889995 3.725249 9.683215 0.000000 4.664348 2.034789 2.756890 4.130354 4.662939 2.174425 2.677383 5.072687 4.133496 1.089619 3.437000 5.129159 3.437709 2.172738 3.912801 6.476954 4.955240 0.000000 4.555559 4.907774 2.665135 2.265752 6.238763 2.171181 4.075450 3.508874 4.929016 3.430945 1.089985 4.711500 3.437703 3.911187 2.169441 4.006150 5.857375 4.331720 0.000000 9.555899 4.560852 3.892104 3.416322 2.794626 5.341479 3.505026 2.191472 2.178895 6.311017 6.046898 1.094573 8.169259 7.668887 7.443816 2.773435 10.474000 6.171315 5.665819 0.000000 2.795478 4.508892 4.678787 5.817234 7.139493 3.435068 5.048720 7.007873 6.531009 2.159232 3.915075 7.370478 2.191368 1.094061 3.446780 8.227168 2.592739 2.477442 5.004923 8.451300 0.000000 2.568077 6.372319 4.650698 4.706699 8.287419 3.450706 5.938157 6.002490 7.092481 3.917222 2.175791 7.117369 2.167742 3.429301 1.094151 6.490166 4.028945 5.006827 2.516912 8.121756 4.345455 0.000000 7.954390 6.055064 3.877523 2.469115 5.873669 4.658285 4.793120 2.154398 4.579830 6.066389 4.351128 3.463778 6.793552 6.995808 5.568496 1.101064 9.235146 6.580761 3.399398 3.834875 8.047061 5.766744 0.000000 9.192378 6.119426 4.380105 3.159898 5.265241 5.490838 4.859443 2.171598 4.181939 6.805710 5.534554 2.875239 7.943438 7.917152 6.847862 1.105745 10.380307 7.096610 4.736359 2.823283 8.899741 7.186669 1.793341 0.000000 9.180744 6.118515 4.375197 3.154430 5.271240 5.483112 4.858492 2.171656 4.185621 6.791244 5.532775 2.880814 7.932264 7.901718 6.843188 1.105869 10.363716 7.079735 4.742764 2.833690 8.881071 7.185696 1.792670 1.784074 0.000000 9.964034 3.659742 4.525328 4.881558 1.015341 5.844538 3.341705 4.163755 2.098996 6.263660 7.000860 2.760620 8.574149 7.667962 8.271423 5.264380 10.553460 5.677903 7.023303 2.671623 8.154680 9.175880 6.219296 5.373733 5.382788 0.000000 8.727013 2.178410 3.846898 4.692112 1.023305 4.888203 2.444376 4.463885 2.042073 4.958331 6.220102 3.347110 7.382080 6.308856 7.333096 5.856686 9.146318 4.193548 6.509744 3.795808 6.647419 8.336129 6.617360 6.145449 6.150330 1.777893 0.000000 2.133155 6.745513 6.580967 7.500386 9.340096 5.193130 7.172427 8.782399 8.643070 4.222736 5.124081 9.346003 2.772377 2.874377 4.093098 9.822610 1.107494 4.743704 6.125657 10.435633 2.383317 4.525521 9.444481 10.435722 10.570890 10.350923 8.884789 0.000000 2.049232 8.067214 7.577367 8.313368 10.622209 6.124914 8.354006 9.644100 9.810131 5.369789 5.718850 10.374570 3.327519 3.962854 4.435862 10.526536 1.099919 6.052108 6.604786 11.466346 3.686517 4.499932 10.003488 11.223184 11.207327 11.630738 10.241022 1.805196 0.000000 2.132986 6.759173 6.578559 7.490231 9.347402 5.191594 7.177228 8.772129 8.645051 4.222714 5.121510 9.341070 2.771399 2.874976 4.090698 9.806380 1.107495 4.745407 6.122055 10.429758 2.386348 4.522510 9.426136 10.572172 10.399893 10.357349 8.897524 1.808929 1.805241 0.000000 1.0474039 0.2366471 0.1935213 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7266 LenP2D= 23957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.85D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -778.407063877040 -778.267558143760 0.139505733281 -778.593961154571 -0.326403010812 -778.646872270125 -0.052911115554 -778.735770956509 -0.088898686384 -778.746288684780 -0.010517728271 -778.747617266067 -0.001328581287 -778.747768246406 -0.000150980339 -778.747810946766 -0.000042700359 -778.747807235961 0.000003710805 -778.747806939876 0.000000296085 -778.747807530145 -0.000000590270 -778.747807582498 -0.000000052353 -778.747807602372 -0.000000019874 -778.747807603512 -0.000000001140 -778.747807603590 -0.000000000078 -778.747807603611 -0.000000000021 -778.747807603607 0.000000000004 -778.747807604 18 7.761386126833e+02 -4.115586227882e+03 1.411616669670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 983040000 MDV= 796533320 LenX= 796533320 LenY= 796494463 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.35130586e-01 3.79308961e-01 4.76954488e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023247374 -0.025000092 -0.010441493 -0.033630260 0.057671326 -0.009651892 -0.000215562 0.004710364 0.001968116 -0.034323389 -0.021578748 -0.000639859 0.000227022 0.007546357 -0.000446263 0.018172711 0.012120779 -0.001903895 0.031943774 -0.025142210 0.005317662 0.065248233 0.008961673 0.002441249 -0.025539449 0.031295474 -0.003662355 -0.001129266 0.008574078 0.007342893 -0.003379382 -0.013141666 -0.007516466 0.000200834 -0.062609499 0.006389441 0.004228934 0.012232124 0.004747693 0.013621568 0.012667928 0.005583775 -0.000637047 -0.011765482 -0.004511892 -0.005287649 0.000126512 -0.000140296 -0.019589542 0.004476611 0.001998987 0.005486515 0.002622221 -0.001812159 0.005979775 -0.000743186 0.001181443 0.007149080 -0.003075793 0.000718561 -0.005634525 0.001573127 0.000825963 -0.004251287 -0.003169267 -0.001403233 -0.001172946 -0.006813805 -0.002934866 -0.001204331 -0.006285923 0.004368840 0.005249127 0.000751319 0.000064193 0.002897930 0.001304302 -0.000082906 -0.005497360 0.003948712 -0.001587746 0.004120404 0.005233949 0.006530939 -0.003950330 -0.004784524 -0.002010907 0.004163795 0.008293341 -0.000733529 0.065248233 0.015569915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.772359635518 -778.772379857277 -0.000020221759 -778.772379818622 0.000000038655 -778.772379897846 -0.000000079224 -778.772379954444 -0.000000056598 -778.772379966727 -0.000000012283 -778.772379966948 -0.000000000221 -778.772379966991 -0.000000000043 -778.772379966974 0.000000000017 -778.772379967 9 7.750767997678e+02 -4.084353688260e+03 1.396713216892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 983040000 MDV= 796533320 LenX= 796533320 LenY= 796494463 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788758 -18.737502 -14.087895 -14.025166 -14.024766 -10.004506 -9.972287 -9.958313 -9.951103 -9.947444 -9.942195 -9.914452 -9.900583 -9.897984 -9.897615 -9.897587 -9.896805 -0.965577 -0.963895 -0.920326 -0.856010 -0.798809 -0.761707 -0.717515 -0.688153 -0.673285 -0.657866 -0.631807 -0.597832 -0.582210 -0.542021 -0.533529 -0.513505 -0.491871 -0.471876 -0.449254 -0.439201 -0.421141 -0.416767 -0.408951 -0.408719 -0.392534 -0.376594 -0.376547 -0.365483 -0.364845 -0.354669 -0.344014 -0.343625 -0.336045 -0.323260 -0.309297 -0.299741 -0.276299 -0.274276 -0.244139 -0.236369 -0.220826 -0.203229 -0.193667 -0.175179 -0.077850 -0.035808 -0.025549 -0.007491 0.048215 0.054968 0.074481 0.078960 0.093622 0.097617 0.104501 0.114069 0.120021 0.127747 0.143135 0.149450 0.157573 0.158798 0.166922 0.171557 0.176676 0.185495 0.187316 0.201750 0.202411 0.207641 0.229890 0.234441 0.239057 0.247850 0.249542 0.263158 0.267719 0.274920 0.280101 0.289982 0.293791 0.300642 0.304089 0.320449 0.328301 0.336882 0.345742 0.347936 0.358588 0.364952 0.371464 0.380960 0.381651 0.385510 0.392647 0.397974 0.404645 0.409666 0.422457 0.424344 0.425273 0.435142 0.443562 0.455396 0.477035 0.485022 0.491197 0.500590 0.514522 0.522133 0.530360 0.555851 0.586436 0.612254 0.615486 0.628103 0.629968 0.643747 0.669095 0.682317 0.692037 0.733012 0.753249 0.760916 0.786999 0.803523 0.811487 0.813773 0.838574 0.866083 0.881726 0.913232 0.918292 0.928864 0.951986 0.964691 0.983536 1.001317 1.020281 1.024483 1.040948 1.048093 1.055631 1.063702 1.073415 1.082230 1.099755 1.135019 1.160234 1.176369 1.216598 1.263493 1.274772 1.287360 1.337085 1.386286 1.431560 1.470178 1.482703 1.519873 1.755376 1.811657 22.281268 22.348628 22.516118 22.522812 22.565712 22.583336 22.596365 22.628448 22.639908 22.715046 22.734743 22.789252 31.477013 31.488798 31.540794 41.561571 41.583470 29.116494 29.117672 22.046247 22.045932 22.046144 15.955777 15.955457 15.956787 15.955347 15.958321 15.956453 15.953556 15.954308 15.954001 15.955670 15.954432 15.953883 2.125709 2.535944 2.353572 1.980037 1.850872 1.671323 1.823753 1.659812 1.627843 1.582515 1.684045 1.712502 1.607095 1.577792 1.682377 1.429230 1.399467 1.519252 1.621487 1.528242 1.418829 1.194564 1.620210 1.162986 1.272468 1.024584 1.376314 1.717869 1.324656 1.614353 1.199197 1.216868 1.850639 1.271150 1.545650 1.542908 2.035778 1.557792 2.098113 1.709258 1.165967 2.311451 1.672531 1.824914 1.867953 1.632686 1.670815 1.741495 1.900696 1.411488 2.038961 2.124918 1.199398 1.273064 1.371899 1.525397 1.925023 1.939038 1.562640 1.016955 1.687668 1.580736 1.614858 1.180186 1.555057 1.077469 1.732710 1.739641 1.144282 1.715661 1.302153 1.118691 1.770654 1.265068 1.803709 1.496978 1.276694 1.659452 1.613032 1.359061 1.318115 1.584896 1.785225 1.835514 1.337931 1.606358 1.436645 1.945034 1.697272 2.290042 1.487901 2.263680 2.034904 1.480502 1.734021 1.549558 1.892352 2.104311 2.102837 2.518777 1.455957 2.159071 2.347489 2.202298 1.534070 2.343711 2.195692 1.550206 2.390022 1.875764 2.988068 2.674289 2.207270 2.116833 2.587631 2.554703 3.000459 2.389156 2.172057 2.793554 2.222002 2.249110 2.361546 2.496075 2.771656 2.523390 2.440025 2.556669 2.606481 2.941743 2.888928 3.023038 2.912399 2.831710 2.820845 2.915780 2.953006 2.878151 3.013149 2.663765 2.634059 2.497649 2.897257 2.535035 2.969120 2.902590 2.763110 2.681532 2.957681 2.758480 2.794070 2.667315 2.725514 2.809793 2.888985 3.106651 3.321980 3.873463 3.303060 3.903384 5.196532 5.300811 57.410047 57.413033 57.390720 57.414040 57.408030 57.405771 57.399550 57.386349 57.392654 57.390867 57.396952 57.383446 80.073201 80.082907 80.053213 105.841729 105.841525 7.750767997678D+02 PT5526.700S Tue Jan 9 00:48:24 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85936 0.94564 0.90132 0.98827 1.13013 1.31017 0.19568 0.32089 0.48004 1.13250 0.85921 0.96589 0.88076 1.27350 1.04093 1.06588 0.43599 0.26464 0.41596 1.15931 0.83088 0.83259 0.76295 0.98007 0.93393 1.11794 0.17423 0.05698 0.41284 1.15995 0.83001 0.90248 0.79911 1.01934 0.91153 0.92705 0.07573 0.12862 0.30456 1.15904 0.83136 0.81638 0.75936 0.98808 0.97892 1.18773 0.18735 0.21397 0.52786 1.17435 0.81408 0.76004 0.33275 0.77909 0.95538 0.84507 -0.11416 -0.14550 0.21973 1.17440 0.81405 0.77979 0.24033 0.89942 0.83097 0.79795 0.08343 0.08178 0.18202 1.17439 0.81409 0.76933 0.35170 0.86834 0.92891 0.77124 0.00131 -0.05875 0.21454 1.17441 0.81400 0.76924 0.31720 0.89915 0.89232 0.77529 -0.02971 -0.08850 0.19267 1.17436 0.81399 0.75136 0.57664 0.91764 0.95561 0.74670 0.01840 0.14642 0.23159 1.17436 0.81404 0.75274 0.55149 0.93073 0.93610 0.75380 0.03492 0.17164 0.23395 1.17424 0.81413 0.73941 0.53237 0.92832 0.89411 0.83858 0.18927 0.02492 0.26935 1.17447 0.81401 0.77735 0.31561 0.76018 0.96191 0.80670 -0.03987 -0.09976 0.20104 1.17431 0.81409 0.74419 0.54434 0.92198 0.91485 0.80316 0.05179 0.10357 0.29051 1.17434 0.81408 0.74798 0.55462 0.92138 0.92416 0.78473 0.04776 0.12284 0.25190 1.17419 0.81432 0.72585 0.71985 0.93710 0.87249 0.92493 0.23645 0.15655 0.20839 1.17435 0.81432 0.74828 0.68702 0.87049 0.80038 0.96426 0.17420 0.11559 0.18854 0.50368 0.17723 0.50970 0.19974 0.51234 0.24940 0.51549 0.24530 0.51178 0.23976 0.50710 0.24363 0.50759 0.26242 0.50751 0.26206 0.49376 0.19282 0.47617 0.16738 0.51170 0.26647 0.51318 0.24324 0.51169 0.26648 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.263840 -0.335267 -0.261734 -0.058380 -0.650043 0.379154 0.115864 0.164886 0.283944 -0.332712 -0.353758 -0.404700 0.328374 -0.362792 -0.343802 -0.770114 -0.537439 0.319087 0.290561 0.238264 0.239206 0.248466 0.249266 0.229991 0.230425 0.313418 0.356450 0.221822 0.243574 0.221827 0.00000 1.10979823e+00 3.20656655e-01 6.22903431e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8208 0.8150 0.0158 2.9363 -61.7112 -93.9677 -104.1628 -5.4694 0.0794 0.6707 24.9027 -7.3538 -17.5489 -5.4694 0.0794 0.6707 44.9608 -7.6496 -28.1772 18.4106 76.2323 -0.8726 -2.1559 -0.5895 -8.7805 1.6533 -4349.6764 -1269.7180 -132.7613 -20.3724 7.3962 120.1844 -37.8314 -1.4558 -47.3864 -969.2415 -999.6621 -258.0611 9.2879 8.9952 6.8710 0 -778.77238 5.364E-9 1.706E-5 18.5145247,-5.4673675,-13.0471573,-4.0663351,0.0590032,0.4986662 C01 [X(C12H13N3O2)] 1.1097982 0.3206567 0.006229 @ -0.000001485 0.000006197 -0.000010360 -0.000023409 0.000009286 -0.000008487 -0.000009624 0.000093100 0.000016651 -0.000029405 -0.000063993 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218.14729999999992 AuxInfo=1/0/N:16,17,10,11,14,15,12,8,6,13,9,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30OO1NN2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;s3;s2s3;s4;s5s7;s6;s6;s8s9;s1;s10s13;s11s13;s8;s1;s10;s11;s12;s14;s15;s16;s16;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000226572 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:16,17,10,11,14,15,12,8,6,13,9,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30OO1NN2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;s3;s2s3;s4;s5s7;s6;s6;s8s9;s1;s10s13;s11s13;s8;s1;s10;s11;s12;s14;s15;s16;s16;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20896.inp" -scrdir="/scratch/" chk=000226572-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 000226572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000023 0.082540 0.022741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.051091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.7913039502 196 460 196 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:16,17,10,11,14,15,12,8,6,13,9,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30OO1NN2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;s3;s2s3;s4;s5s7;s6;s6;s8s9;s1;s10s13;s11s13;s8;s1;s10;s11;s12;s14;s15;s16;s16;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.559964 0.000000 5.698667 2.393849 0.000000 6.318967 3.680960 1.408731 0.000000 8.976275 2.648886 3.652377 4.209582 0.000000 4.243295 2.958969 1.457679 2.386265 4.905199 0.000000 6.630261 1.284135 1.411093 2.488596 2.381592 2.525989 0.000000 7.657655 4.107173 2.356382 1.341556 3.732687 3.627305 2.823390 0.000000 8.036713 2.388982 2.449539 2.842607 1.372084 3.830710 1.483438 2.425439 0.000000 3.769556 2.791643 2.522443 3.723943 5.258636 1.418193 2.998400 4.864330 4.473316 0.000000 3.686753 4.372940 2.476186 2.680735 6.120895 1.423922 3.793458 4.019895 4.916819 2.448122 0.000000 8.473195 3.649710 2.798489 2.446263 2.471859 4.250233 2.496867 1.430093 1.393994 5.224298 5.006921 0.000000 1.403366 5.233165 4.300169 4.987098 7.592436 2.843177 5.235835 6.316645 6.634429 2.451784 2.446497 7.082927 0.000000 2.499203 4.130498 3.807593 4.836792 6.659518 2.455880 4.409971 6.078386 5.881726 1.412553 2.821251 6.576115 1.413878 0.000000 2.386764 5.320558 3.769498 4.080897 7.350082 2.453935 4.976406 5.418225 6.216573 2.823184 1.401580 6.395771 1.417644 2.444776 0.000000 8.489669 5.620748 3.721007 2.414615 5.028521 4.792580 4.336669 1.514527 3.822839 6.137311 4.808185 2.560833 7.236385 7.229472 6.134271 0.000000 1.464619 6.974656 6.582296 7.404288 9.542739 5.143558 7.296533 8.719437 8.762230 4.302054 4.894513 9.379808 2.449396 2.889995 3.725248 9.683215 0.000000 4.664348 2.034789 2.756890 4.130354 4.662938 2.174425 2.677382 5.072687 4.133496 1.089619 3.436999 5.129159 3.437709 2.172738 3.912801 6.476954 4.955240 0.000000 4.555558 4.907774 2.665135 2.265752 6.238763 2.171181 4.075449 3.508874 4.929015 3.430945 1.089986 4.711500 3.437703 3.911188 2.169441 4.006150 5.857375 4.331720 0.000000 9.555898 4.560852 3.892103 3.416322 2.794626 5.341478 3.505025 2.191472 2.178895 6.311017 6.046898 1.094572 8.169259 7.668887 7.443816 2.773435 10.474000 6.171314 5.665819 0.000000 2.795478 4.508892 4.678786 5.817234 7.139492 3.435068 5.048719 7.007873 6.531008 2.159232 3.915074 7.370477 2.191367 1.094060 3.446780 8.227167 2.592739 2.477441 5.004922 8.451299 0.000000 2.568076 6.372319 4.650699 4.706699 8.287419 3.450706 5.938157 6.002490 7.092481 3.917222 2.175791 7.117370 2.167742 3.429301 1.094151 6.490166 4.028944 5.006827 2.516913 8.121756 4.345455 0.000000 7.954390 6.055064 3.877524 2.469115 5.873669 4.658285 4.793121 2.154398 4.579830 6.066389 4.351128 3.463778 6.793552 6.995809 5.568496 1.101063 9.235146 6.580762 3.399398 3.834875 8.047060 5.766744 0.000000 9.192378 6.119425 4.380105 3.159898 5.265241 5.490837 4.859443 2.171598 4.181939 6.805710 5.534554 2.875239 7.943438 7.917152 6.847862 1.105746 10.380307 7.096610 4.736358 2.823283 8.899740 7.186670 1.793341 0.000000 9.180744 6.118515 4.375197 3.154430 5.271241 5.483112 4.858492 2.171656 4.185621 6.791245 5.532776 2.880815 7.932264 7.901719 6.843188 1.105869 10.363716 7.079736 4.742764 2.833691 8.881071 7.185696 1.792670 1.784075 0.000000 9.964034 3.659742 4.525328 4.881558 1.015341 5.844538 3.341706 4.163755 2.098996 6.263661 7.000860 2.760619 8.574150 7.667963 8.271423 5.264380 10.553460 5.677904 7.023303 2.671623 8.154680 9.175881 6.219296 5.373733 5.382788 0.000000 8.727013 2.178411 3.846898 4.692113 1.023305 4.888203 2.444377 4.463886 2.042074 4.958332 6.220102 3.347110 7.382080 6.308856 7.333097 5.856686 9.146319 4.193549 6.509745 3.795807 6.647419 8.336130 6.617360 6.145449 6.150330 1.777893 0.000000 2.133156 6.745513 6.580968 7.500387 9.340096 5.193130 7.172427 8.782399 8.643070 4.222736 5.124081 9.346004 2.772377 2.874377 4.093098 9.822610 1.107494 4.743705 6.125657 10.435633 2.383318 4.525521 9.444481 10.435722 10.570890 10.350924 8.884790 0.000000 2.049232 8.067214 7.577367 8.313367 10.622209 6.124914 8.354006 9.644100 9.810130 5.369788 5.718850 10.374570 3.327519 3.962854 4.435862 10.526535 1.099919 6.052108 6.604786 11.466345 3.686518 4.499931 10.003488 11.223183 11.207327 11.630738 10.241022 1.805195 0.000000 2.132987 6.759173 6.578559 7.490231 9.347401 5.191594 7.177227 8.772129 8.645050 4.222713 5.121510 9.341070 2.771398 2.874975 4.090697 9.806380 1.107496 4.745407 6.122055 10.429757 2.386348 4.522509 9.426136 10.572171 10.399893 10.357349 8.897524 1.808929 1.805242 0.000000 C12H13N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:16,17,10,11,14,15,12,8,6,13,9,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30OO1NN2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;s3;s2s3;s4;s5s7;s6;s6;s8s9;s1;s10s13;s11s13;s8;s1;s10;s11;s12;s14;s15;s16;s16;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0474039 0.2366471 0.1935213 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= 8256 NPrTT= 42591 LenC2= 7266 LenP2D= 23957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.85D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -778.443159976649 -778.517714409270 -0.074554432620 -778.554738420300 -0.037024011030 -778.123072534567 0.431665885733 -778.751510719829 -0.628438185262 -778.769378381019 -0.017867661190 -778.772167723734 -0.002789342715 -778.772272362491 -0.000104638757 -778.772292461409 -0.000020098918 -778.772296356902 -0.000003895493 -778.772374164400 -0.000077807498 -778.772373836233 0.000000328167 -778.772374451557 -0.000000615324 -778.772374508864 -0.000000057307 -778.772374521610 -0.000000012746 -778.772374522131 -0.000000000521 -778.772374522237 -0.000000000106 -778.772374522303 -0.000000000066 -778.772374522277 0.000000000026 -778.772374522 19 7.750768360628e+02 -4.084353746042e+03 1.396713231507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202036. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.85D-15 1.08D-09 XBig12= 7.18D+02 1.90D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.85D-15 1.08D-09 XBig12= 2.99D+02 2.74D+00. 90 vectors produced by pass 2 Test12= 8.85D-15 1.08D-09 XBig12= 1.23D+00 1.03D-01. 90 vectors produced by pass 3 Test12= 8.85D-15 1.08D-09 XBig12= 8.92D-04 3.38D-03. 72 vectors produced by pass 4 Test12= 8.85D-15 1.08D-09 XBig12= 2.25D-07 4.30D-05. 15 vectors produced by pass 5 Test12= 8.85D-15 1.08D-09 XBig12= 1.18D-11 4.34D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.08D-09 XBig12= 1.77D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 449 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.725 -3.775 180.482 -0.024 -0.249 72.388 489.389 -37.545 446.576 0.063 -0.695 110.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1661.500S Tue Jan 9 00:55:34 2018 -18.78876 -18.73750 -14.08789 -14.02516 -14.02477 -10.00450 -9.97229 -9.95831 -9.95111 -9.94744 -9.94219 -9.91446 -9.90058 -9.89798 -9.89761 -9.89759 -9.89680 -0.96558 -0.96389 -0.92033 -0.85601 -0.79881 -0.76171 -0.71752 -0.68815 -0.67328 -0.65787 -0.63181 -0.59783 -0.58221 -0.54202 -0.53353 -0.51351 -0.49187 -0.47188 -0.44926 -0.43920 -0.42114 -0.41677 -0.40895 -0.40872 -0.39253 -0.37659 -0.37655 -0.36548 -0.36484 -0.35467 -0.34401 -0.34363 -0.33604 -0.32326 -0.30930 -0.29974 -0.27630 -0.27428 -0.24414 -0.23637 -0.22083 -0.20323 -0.19367 -0.17518 -0.07785 -0.03581 -0.02555 -0.00749 0.04822 0.05497 0.07448 0.07897 0.09362 0.09762 0.10450 0.11407 0.12002 0.12775 0.14314 0.14945 0.15758 0.15880 0.16692 0.17156 0.17668 0.18550 0.18733 0.20175 0.20241 0.20765 0.22989 0.23444 0.23907 0.24786 0.24955 0.26315 0.26775 0.27492 0.28010 0.29001 0.29379 0.30064 0.30409 0.32045 0.32830 0.33689 0.34574 0.34793 0.35858 0.36496 0.37144 0.38096 0.38165 0.38552 0.39265 0.39798 0.40465 0.40967 0.42245 0.42434 0.42527 0.43515 0.44356 0.45540 0.47703 0.48503 0.49120 0.50058 0.51453 0.52211 0.53036 0.55585 0.58643 0.61225 0.61549 0.62811 0.62997 0.64374 0.66909 0.68232 0.69205 0.73301 0.75324 0.76092 0.78700 0.80352 0.81148 0.81379 0.83857 0.86608 0.88172 0.91324 0.91829 0.92886 0.95199 0.96469 0.98354 1.00133 1.02030 1.02450 1.04096 1.04809 1.05562 1.06370 1.07342 1.08226 1.09976 1.13503 1.16026 1.17638 1.21660 1.26352 1.27477 1.28735 1.33709 1.38630 1.43156 1.47016 1.48269 1.51987 1.75537 1.81166 22.28127 22.34863 22.51612 22.52281 22.56571 22.58334 22.59637 22.62845 22.63991 22.71504 22.73474 22.78925 31.47701 31.48880 31.54080 41.56157 41.58347 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.263857 -0.335304 -0.261741 -0.058382 -0.650063 0.379233 0.115945 0.164905 0.283912 -0.332718 -0.353793 -0.404710 0.328428 -0.362863 -0.343814 -0.770115 -0.537386 0.319078 0.290561 0.238257 0.239223 0.248467 0.249256 0.229996 0.230421 0.313423 0.356455 0.221806 0.243570 0.221811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C C C C C C C C -0.263857 -0.335304 -0.261741 -0.058382 0.019814 0.379233 0.115945 0.164905 0.283912 -0.013640 -0.063232 -0.166453 0.328428 -0.123640 -0.095348 -0.060442 0.149801 0.00000 1.10254586e+00 -3.44419615e-01 1.82977621e-02 2.79724889e+02 -3.77463568e+00 1.80481670e+02 -2.37508677e-02 -2.49134519e-01 7.23881664e+01 -5.6688 -0.0008 -0.0002 0.0003 3.7507 7.3847 21.5730 46.4257 89.0363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3913 46.4157 89.0331 113.2421 118.9817 129.9603 177.7126 190.6954 209.6373 235.8931 257.3654 307.3397 335.2393 345.1865 383.5639 387.2867 418.3258 454.4749 460.7178 475.4425 491.7129 524.3949 556.6586 577.4965 604.4879 613.2021 639.4282 642.1174 730.1274 745.5679 755.8451 775.9140 822.4816 843.7166 845.7935 846.5709 976.6606 984.2902 985.5824 987.3540 988.3816 1002.4784 1046.3247 1058.1137 1107.2523 1112.8095 1126.7013 1142.9537 1156.1949 1187.1630 1200.0509 1228.4594 1280.6455 1300.3856 1375.8898 1384.5447 1398.0302 1423.0901 1431.3087 1435.7258 1454.8467 1466.0002 1467.5752 1472.7196 1490.4528 1508.5125 1552.0299 1580.9891 1586.8604 1620.4306 1645.2832 2959.0542 2984.4865 3046.7559 3063.8081 3115.5225 3123.8616 3144.3669 3159.2632 3160.9792 3201.8401 3205.3623 3493.0570 3681.4025 3.6926 4.8709 4.4958 1.4433 4.4115 2.2016 3.0510 4.0657 3.5041 1.2337 4.5166 3.5881 5.1184 3.9241 6.1386 2.5720 3.1299 1.5691 4.9900 5.0490 3.3358 5.9967 2.9000 5.6136 4.7936 5.5794 1.0903 6.6396 4.0507 7.1811 5.7005 6.7065 1.2621 1.4470 1.6109 6.6470 1.3239 2.4947 3.0396 1.3800 4.8483 2.5039 1.4950 1.4669 2.0065 1.2607 2.0057 3.5652 1.3422 1.3384 1.7927 3.2036 5.9492 1.3606 4.4662 2.6300 1.6045 3.9045 3.3805 1.2113 1.2538 1.0500 1.0457 1.1057 2.4116 3.3119 6.0214 4.5228 1.7600 6.4192 5.0965 1.0328 1.0376 1.1039 1.0981 1.0983 1.0995 1.0932 1.0900 1.0906 1.0938 1.0938 1.0488 1.0996 0.0010 0.0062 0.0210 0.0109 0.0368 0.0219 0.0568 0.0871 0.0907 0.0404 0.1763 0.1997 0.3389 0.2755 0.5321 0.2273 0.3227 0.1909 0.6241 0.6724 0.4752 0.9716 0.5295 1.1030 1.0320 1.2361 0.2627 1.6130 1.2723 2.3519 1.9188 2.3789 0.5030 0.6069 0.6789 2.8067 0.7440 1.4240 1.7396 0.7926 2.7906 1.4826 0.9644 0.9677 1.4494 0.9198 1.5002 2.7441 1.0571 1.1114 1.5211 2.8485 5.7486 1.3556 4.9815 2.9705 1.8477 4.6588 4.0804 1.4711 1.5636 1.3296 1.3270 1.4130 3.1564 4.4404 8.5457 6.6606 2.6112 9.9310 8.1284 5.3283 5.4451 6.0373 6.0729 6.2810 6.3214 6.3680 6.4096 6.4204 6.6065 6.6213 7.5396 8.7806 1.0754 5.9376 0.0498 0.3369 2.5245 5.7160 6.7447 0.6223 1.3970 1.6769 2.9419 11.4735 0.0153 1.1033 16.0642 30.5570 0.4705 118.9570 2.7360 2.8083 22.1541 12.5618 31.1853 26.7611 0.5449 0.2760 116.3647 0.8227 0.9512 0.9141 3.8404 17.9790 10.3660 11.4320 109.3756 1.0459 6.4608 9.4197 70.7715 1.6287 11.6944 30.1844 6.8461 0.1000 22.8115 0.2237 18.7769 6.9415 7.6494 143.1685 7.3595 140.4893 20.2770 6.5547 16.6967 7.3051 27.4776 3.4145 11.9397 20.6323 19.8503 12.9854 15.8110 97.2276 178.0939 169.9789 279.8049 0.1272 43.5350 62.7990 264.6098 79.9103 30.5338 49.6262 19.7337 8.6665 28.6084 19.9016 12.8162 6.6811 10.5536 7.1860 95.4466 65.0204 8 8 7 7 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