Gaussian 09 GINC-KIMIK2027 CBGUSER 000259156 EM64L-G09RevD.01 21-Feb-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 164.11979999999994 0 1 AuxInfo=1/0/N:11,8,9,6,7,12,13,4,10,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s1s2;s8s9;s10;s3s12;s6;s7;s2;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25642.inp" -scrdir="/scratch/" chk=000259156.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 000259156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 6 6 7 7 8 8 9 9 10 11 12 12 13 10 5 10 16 5 13 5 6 7 8 14 9 15 11 17 11 18 12 19 13 20 21 1.2126 1.4013 1.4558 1.0248 1.3344 1.3951 1.4841 1.4031 1.4042 1.3979 1.0923 1.3963 1.0899 1.3981 1.0898 1.3999 1.0897 1.4494 1.0901 1.3645 1.0894 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 5 5 5 6 2 2 3 4 4 8 4 4 9 6 6 11 7 7 11 1 1 2 8 8 9 10 10 13 3 3 12 2 2 2 3 4 4 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 10 16 16 13 6 7 7 3 4 4 8 14 14 9 15 15 11 17 17 11 18 18 2 12 12 9 19 19 13 20 20 12 21 21 121.5408 120.7304 117.7241 118.4691 119.3578 120.3165 120.3205 122.127 117.7811 120.0903 119.6332 119.9123 120.4513 119.6105 120.5147 119.8669 120.138 119.7801 120.0811 120.1656 119.8603 119.9735 116.2622 130.0168 113.7209 120.124 119.979 119.8963 121.11 116.037 122.8529 123.0273 114.0356 122.9369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 16 16 5 5 16 16 13 13 5 5 6 6 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 15 15 6 6 17 17 7 7 18 18 1 1 2 2 10 10 20 20 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 5 5 5 5 10 10 10 10 5 5 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 3 4 3 4 1 12 1 12 2 4 12 21 2 3 2 3 8 14 8 14 9 15 9 15 11 17 11 17 11 18 11 18 9 19 9 19 8 19 8 19 13 20 13 20 3 21 3 21 -0.8626 179.6133 178.3278 -1.1963 -179.6462 0.4395 1.14 -178.7744 0.6384 -179.8483 -0.0296 179.8162 131.8009 -47.7333 -49.0261 131.4398 -179.7766 0.8766 1.0504 -178.2964 179.9328 -1.0934 -0.9022 178.0716 -0.4661 179.8655 178.8772 -0.7912 0.1692 179.9026 -178.8113 0.9221 -0.2621 -179.9498 179.4054 -0.2824 0.4116 -179.9004 -179.3215 0.3665 -179.7568 0.1212 0.1429 -179.9791 -0.3608 179.807 179.7697 -0.0625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4168 LenP2D= 14710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.55D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.01253 0.01357 0.01708 0.01807 0.01942 0.02024 0.02069 0.02097 0.02102 0.02109 0.02114 0.02125 0.02144 0.02200 0.02330 0.03003 0.04504 0.15367 0.15794 0.15999 0.16000 0.16002 0.16006 0.16016 0.16403 0.21977 0.22001 0.22012 0.23231 0.23435 0.24107 0.24949 0.26013 0.26872 0.32930 0.33889 0.34575 0.34734 0.34811 0.34834 0.34845 0.34912 0.35045 0.37612 0.41529 0.41693 0.43332 0.43948 0.45216 0.45390 0.45724 0.45874 0.47429 0.51517 0.56951 0.89450 RFO step: Lambda=-2.78446553D-07. 1 2 3 0.00152608 0.00000135 0.00000000 0.00000101 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.39116 2.62212 2.72175 1.93746 2.53705 2.62745 2.80853 2.68595 2.68709 2.66135 2.06697 2.66585 2.07334 2.67494 2.06962 2.67221 2.06950 2.75427 2.07001 2.62143 2.06380 2.06925 2.17935 2.10659 1.99711 2.04660 2.06453 2.14068 2.07796 2.11503 2.08116 2.08699 2.10177 2.05806 2.12335 2.10083 2.11950 2.06243 2.09848 2.08994 2.09477 2.09783 2.08961 2.09572 2.09133 2.23454 1.95726 2.08943 2.09860 2.09514 2.09529 2.05464 2.13322 2.17248 2.00297 2.10772 -0.02786 3.11521 3.09517 -0.04494 -3.13179 0.01959 0.02733 -3.10448 0.01100 -3.13208 0.01183 -3.13515 2.92528 -0.21485 -0.22139 2.92166 -3.13447 0.00931 0.01201 -3.12739 3.13635 -0.03741 -0.01036 3.09907 -0.00452 3.13721 3.13480 -0.00665 0.00122 3.13521 -3.10925 0.02474 -0.00476 -3.14101 3.13669 0.00044 0.00640 -3.14052 -3.12755 0.00870 -3.12788 0.00422 0.00293 3.13503 -0.01878 3.12850 3.13274 -0.00316 0.00012 -0.00013 -0.00004 0.00002 0.00007 0.00008 0.00005 -0.00008 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00009 -0.00002 0.00000 0.00002 0.00006 -0.00001 -0.00004 0.00000 0.00003 -0.00003 -0.00002 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00006 0.00001 0.00005 -0.00007 -0.00003 0.00003 -0.00004 0.00002 0.00003 0.00000 0.00004 0.00001 0.00003 -0.00003 -0.00001 -0.00003 -0.00003 0.00003 -0.00001 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00007 0.00009 -0.00016 -0.00002 0.00008 -0.00007 -0.00011 0.00005 -0.00001 -0.00005 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00009 -0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00004 0.00000 0.00013 -0.00004 0.00009 -0.00005 -0.00015 0.00017 -0.00002 0.00003 -0.00012 0.00009 0.00001 0.00006 -0.00007 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00004 -0.00012 0.00017 -0.00001 0.00002 -0.00001 -0.00008 0.00005 0.00003 -0.00004 -0.00007 0.00011 -0.00092 0.00080 -0.00117 0.00055 0.00059 0.00014 0.00082 0.00037 0.00097 -0.00076 -0.00030 -0.00031 -0.00028 0.00141 -0.00008 0.00161 0.00004 0.00003 -0.00016 -0.00016 -0.00013 -0.00023 0.00008 -0.00003 0.00018 0.00020 0.00019 0.00021 -0.00002 0.00015 0.00007 0.00025 -0.00013 -0.00017 -0.00015 -0.00020 0.00005 0.00009 -0.00013 -0.00008 0.00002 -0.00013 0.00051 0.00036 -0.00046 -0.00046 -0.00030 -0.00029 0.00002 -0.00036 0.00013 0.00004 0.00003 0.00020 0.00026 -0.00017 0.00002 0.00010 -0.00004 0.00005 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00015 0.00002 0.00001 0.00003 -0.00001 0.00015 -0.00021 0.00005 -0.00037 -0.00007 -0.00001 0.00009 0.00027 -0.00012 -0.00015 -0.00001 0.00021 -0.00020 -0.00006 -0.00013 0.00019 -0.00003 0.00003 -0.00001 -0.00001 -0.00007 0.00008 -0.00003 0.00030 -0.00027 0.00002 -0.00007 0.00006 0.00007 0.00024 -0.00032 0.00014 0.00035 -0.00048 -0.00012 0.00018 -0.00017 0.00013 0.00040 0.00030 0.00045 0.00035 -0.00010 -0.00040 0.00010 -0.00058 0.00084 0.00113 0.00185 0.00215 0.00003 0.00107 -0.00095 0.00009 -0.00005 -0.00018 0.00097 0.00084 0.00041 0.00002 -0.00067 -0.00106 -0.00046 -0.00055 -0.00032 -0.00042 0.00012 -0.00015 0.00052 0.00025 -0.00010 0.00017 0.00000 0.00027 -0.00039 -0.00057 -0.00029 -0.00047 0.00011 0.00083 0.00029 0.00102 0.00009 -0.00028 -0.00003 0.00002 0.00010 0.00013 0.00015 -0.00011 0.00001 0.00005 -0.00005 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00003 0.00006 0.00001 0.00001 0.00000 0.00000 0.00011 -0.00017 0.00005 -0.00024 -0.00011 0.00008 0.00004 0.00012 0.00004 -0.00017 0.00002 0.00009 -0.00011 -0.00004 -0.00007 0.00011 -0.00003 0.00005 -0.00002 0.00002 -0.00007 0.00005 -0.00007 0.00018 -0.00011 0.00001 -0.00006 0.00005 -0.00001 0.00029 -0.00028 0.00010 0.00028 -0.00038 -0.00104 0.00098 -0.00134 0.00068 0.00098 0.00044 0.00127 0.00073 0.00087 -0.00116 -0.00020 -0.00089 0.00055 0.00254 0.00178 0.00376 0.00007 0.00110 -0.00110 -0.00007 -0.00018 -0.00041 0.00105 0.00082 0.00059 0.00022 -0.00048 -0.00085 -0.00048 -0.00040 -0.00025 -0.00018 -0.00001 -0.00032 0.00036 0.00006 -0.00005 0.00026 -0.00012 0.00018 -0.00037 -0.00070 0.00023 -0.00011 -0.00036 0.00037 -0.00001 0.00072 2.39124 2.62184 2.72172 1.93748 2.53715 2.62758 2.80868 2.68583 2.68710 2.66140 2.06692 2.66585 2.07336 2.67491 2.06961 2.67220 2.06948 2.75433 2.07002 2.62144 2.06380 2.06925 2.17947 2.10642 1.99716 2.04637 2.06442 2.14076 2.07800 2.11516 2.08120 2.08682 2.10179 2.05816 2.12324 2.10078 2.11943 2.06254 2.09845 2.08998 2.09475 2.09785 2.08954 2.09577 2.09126 2.23472 1.95716 2.08944 2.09855 2.09519 2.09527 2.05493 2.13294 2.17257 2.00325 2.10734 -0.02890 3.11619 3.09383 -0.04426 -3.13081 0.02003 0.02859 -3.10376 0.01186 -3.13324 0.01163 -3.13604 2.92584 -0.21231 -0.21961 2.92542 -3.13440 0.01041 0.01091 -3.12746 3.13616 -0.03782 -0.00932 3.09988 -0.00392 3.13743 3.13432 -0.00750 0.00074 3.13480 -3.10950 0.02456 -0.00478 -3.14133 3.13705 0.00050 0.00636 -3.14026 -3.12768 0.00889 -3.12825 0.00351 0.00316 3.13493 -0.01914 3.12888 3.13273 -0.00243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000033 0.005812 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.359507e-07 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 1 2 2 2 3 3 4 4 4 6 6 7 7 8 8 9 9 10 11 12 12 13 10 5 10 16 5 13 5 6 7 8 14 9 15 11 17 11 18 12 19 13 20 21 1.2653 1.3876 1.4403 1.0253 1.3425 1.3904 1.4862 1.4213 1.4219 1.4083 1.0938 1.4107 1.0972 1.4155 1.0952 1.4141 1.0951 1.4575 1.0954 1.3872 1.0921 1.095 -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 = 0.0|-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 5 5 10 5 5 5 6 2 2 3 4 4 8 4 4 9 6 6 11 7 7 11 1 1 2 8 8 9 10 10 13 3 3 12 2 2 2 3 4 4 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 10 16 16 13 6 7 7 3 4 4 8 14 14 9 15 15 11 17 17 11 18 18 2 12 12 9 19 19 13 20 20 12 21 21 124.8678 120.6988 114.4258 117.2618 118.289 122.6518 119.0586 121.1825 119.2415 119.576 120.4226 117.9184 121.6589 120.3684 121.4384 118.1684 120.2341 119.7445 120.0214 120.1967 119.7259 120.0759 119.8246 128.0298 112.1428 119.7155 120.2411 120.0427 120.051 117.7222 122.2244 124.4737 114.762 120.7636 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 10 10 16 16 5 5 16 16 13 13 5 5 6 6 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 15 15 6 6 17 17 7 7 18 18 1 1 2 2 10 10 20 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 5 5 5 5 10 10 10 10 5 5 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 3 4 3 4 1 12 1 12 2 4 12 21 2 3 2 3 8 14 8 14 9 15 9 15 11 17 11 17 11 18 11 18 9 19 9 19 8 19 8 19 13 20 13 20 3 21 3 -1.5965 178.4884 177.3402 -2.5749 -179.4385 1.1222 1.5656 -177.8737 0.63 -179.4551 0.6778 -179.6309 167.6064 -12.3101 -12.6847 167.3989 -179.592 0.5334 0.6883 -179.1863 179.6994 -2.1433 -0.5938 177.5635 -0.2589 179.7491 179.6109 -0.3811 0.07 179.6341 -178.1467 1.4174 -0.273 -179.9667 179.719 0.0253 0.3669 -179.9387 -179.1956 0.4987 -179.2145 0.2416 0.168 179.6241 -1.0762 179.2501 179.493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:11,8,9,6,7,12,13,4,10,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s1s2;s8s9;s10;s3s12;s6;s7;s2;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269791 0.000000 4.079982 2.394395 0.000000 4.739662 2.470822 2.443127 0.000000 3.554437 1.401332 1.334380 1.484097 0.000000 5.834342 3.610420 3.000074 1.403088 2.492582 0.000000 5.123798 3.022514 3.584041 1.404189 2.505624 2.435089 0.000000 7.019369 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13242 0.85926 0.97073 0.83012 1.25458 1.11598 1.04727 0.37913 0.27158 0.35431 1.15928 0.83095 0.83793 0.74590 0.98939 1.00410 1.09284 0.12486 0.21778 0.41739 1.15971 0.83036 0.88507 0.73375 1.00249 1.03507 0.90712 0.05142 0.15280 0.28267 1.17430 0.81390 0.75661 0.41129 0.89441 0.90934 0.82517 -0.12064 -0.12684 0.11119 1.17445 0.81397 0.78049 0.35320 0.92398 0.83922 0.77215 -0.03591 0.11201 0.19752 1.17438 0.81399 0.75608 0.54917 0.92591 0.90294 0.79035 0.06459 0.18066 0.21325 1.17436 0.81401 0.75196 0.54309 0.93441 0.89045 0.80484 0.11429 0.16108 0.21781 1.17439 0.81412 0.75735 0.50773 0.92820 0.89847 0.79430 0.03171 0.10544 0.20691 1.17439 0.81413 0.75699 0.50636 0.92150 0.90296 0.79676 -0.00490 0.14956 0.20084 1.17450 0.81405 0.79523 0.19140 0.81600 0.91485 0.78816 0.09727 0.10695 0.15190 1.17440 0.81414 0.75849 0.51510 0.94677 0.88329 0.78513 0.15101 0.02967 0.16871 1.17432 0.81418 0.75596 0.48532 0.95741 0.88242 0.80859 0.16372 -0.00792 0.22130 1.17446 0.81412 0.77428 0.46944 0.86179 0.94999 0.76400 0.09122 0.16866 0.20828 0.51328 0.22216 0.51794 0.22631 0.48525 0.17068 0.51767 0.24440 0.51793 0.24465 0.51775 0.24374 0.50900 0.23918 0.51333 0.23728 -3.3512 0.5326 -0.1461 3.3964 -72.7534 -74.1924 -77.2403 12.0322 -5.2759 5.2858 1.9753 0.5363 -2.5116 12.0322 -5.2759 5.2858 -64.3487 3.2815 -1.1115 -17.5571 45.9272 -15.5929 1.8778 -0.4365 -4.5599 -5.6706 -2662.7735 -589.2580 -189.8933 157.5094 -93.5872 27.4959 25.1840 -9.2902 11.1404 -587.7782 -533.7793 -126.7414 50.4838 -25.6501 -6.5012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:11,8,9,6,7,12,13,4,10,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s1s2;s8s9;s10;s3s12;s6;s7;s2;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342717 0.000000 4.167426 2.378409 0.000000 4.818767 2.479696 2.445593 0.000000 3.632693 1.387564 1.342548 1.486208 0.000000 6.077314 3.747607 2.835583 1.421342 2.496247 0.000000 5.067705 2.943282 3.745458 1.421945 2.551693 2.450597 0.000000 7.264773 4.926018 4.240761 2.455773 3.798026 1.408325 2.825308 0.000000 6.447583 4.348714 4.896932 2.457697 3.836577 2.825634 1.410709 2.446976 0.000000 1.265346 1.440289 2.906450 3.842887 2.506946 4.995642 4.374222 6.263074 5.782587 0.000000 7.428127 5.172585 5.099976 2.840825 4.326313 2.448404 2.448752 1.415520 1.414070 6.598612 0.000000 2.449031 2.404408 2.457836 4.276904 2.791025 5.123099 5.168120 6.503892 6.541511 1.457495 7.117314 0.000000 3.663797 2.698332 1.390387 3.708567 2.333599 4.222336 4.878042 5.629189 6.137555 2.464463 6.456150 1.387202 0.000000 6.249276 4.027207 2.449487 2.161576 2.659938 1.093792 3.430362 2.190152 3.919072 5.064593 3.450163 4.880666 3.768509 0.000000 4.445879 2.666393 4.126998 2.202985 2.814068 3.456984 1.097164 3.921690 2.157584 3.990302 3.429462 5.030610 5.035416 4.350001 0.000000 2.499120 1.025258 3.303207 2.669909 2.104529 4.059605 2.608559 5.034304 3.962409 2.084905 5.000448 3.322361 3.723100 4.565260 2.017096 0.000000 8.219558 5.882047 4.878136 3.445837 4.666545 2.171012 3.920501 1.095195 3.440307 7.162026 2.180464 7.253884 6.246712 2.525863 5.016819 6.067908 0.000000 6.902480 5.007889 5.868010 3.447591 4.721276 3.920726 2.172904 3.440819 1.095134 6.403184 2.179693 7.312521 7.044829 5.014096 2.471831 4.436778 4.347451 0.000000 8.473730 6.245783 6.168312 3.936228 5.421650 3.441193 3.440618 2.182993 2.179560 7.677553 1.095404 8.212647 7.534334 4.359899 4.328017 6.016891 2.515161 2.511316 0.000000 2.745240 3.403788 3.447298 5.368918 3.882957 6.185649 6.237551 7.575687 7.620246 2.190416 8.209179 1.092114 2.175484 5.875084 6.037247 4.238157 8.296198 8.367114 9.304475 0.000000 4.593653 3.791801 2.099422 4.543881 3.295059 4.796359 5.808211 6.178279 6.993597 3.466694 7.155639 2.162698 1.094999 4.127252 6.056719 4.816448 6.645358 7.950877 8.203881 2.529704 0.000000 2.0736212 0.4648476 0.3812552 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4160 LenP2D= 14654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.59D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -569.618887375166 -569.669368563847 -0.050481188681 -569.746378418998 -0.077009855152 -569.383080659561 0.363297759437 -569.829657947253 -0.446577287692 -569.850606067292 -0.020948120039 -569.853777514933 -0.003171447641 -569.854012333974 -0.000234819041 -569.854027226820 -0.000014892846 -569.854032002040 -0.000004775219 -569.854003471837 0.000028530202 -569.854003006985 0.000000464853 -569.854003709438 -0.000000702453 -569.854003715080 -0.000000005643 -569.854003742066 -0.000000026986 -569.854003743247 -0.000000001181 -569.854003743292 -0.000000000044 -569.854003743287 0.000000000004 -569.854003743 18 5.675739941703e+02 -2.732023194577e+03 8.922043451520e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31846867e+00 2.09559763e-01 -5.74637021e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.051085574 -0.056664855 0.022382293 -0.005110284 0.026849107 -0.012401522 -0.004210154 0.005789559 -0.000022489 0.014014657 0.002508061 -0.001228823 0.005750599 -0.007615813 0.003548539 0.001537246 0.009635068 0.002685806 0.004115850 -0.007111099 0.000196588 -0.004115028 0.008590039 0.004622213 -0.005452735 -0.008946485 -0.004193898 -0.049394405 0.031276088 -0.013807339 -0.011497341 -0.003127924 -0.000221401 0.015384707 -0.006315944 0.002284648 -0.014974438 0.010419981 -0.003252967 0.001967263 0.000560916 -0.000018683 0.002883700 -0.002595730 -0.002198246 0.001879722 -0.000708183 0.001010972 -0.002175490 0.002420575 0.001735027 -0.001644596 -0.002987317 -0.001816527 -0.003709302 -0.000559988 0.000044683 0.002413599 0.001338445 -0.000434975 0.001250856 -0.002754503 0.001086100 0.056664855 0.014061456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -569.864386343413 -569.864508458593 -0.000122115179 -569.864497426428 0.000011032164 -569.864509757693 -0.000012331265 -569.864610068303 -0.000100310610 -569.864609157276 0.000000911028 -569.864610345305 -0.000001188029 -569.864610313830 0.000000031475 -569.864610353451 -0.000000039621 -569.864610354153 -0.000000000702 -569.864610354245 -0.000000000092 -569.864610354254 -0.000000000009 -569.864610354 12 5.671139775620e+02 -2.722103929854e+03 8.874553068949e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -18.741456 -14.068608 -14.012394 -10.016801 -10.012158 -9.959167 -9.945085 -9.935933 -9.929889 -9.929585 -9.926175 -9.924585 -9.924299 -0.963393 -0.917056 -0.837083 -0.801304 -0.739941 -0.699041 -0.696046 -0.626873 -0.609168 -0.568590 -0.554950 -0.524888 -0.487673 -0.479516 -0.447527 -0.427803 -0.421015 -0.413154 -0.407018 -0.393857 -0.367364 -0.357127 -0.354689 -0.332748 -0.329024 -0.322440 -0.297910 -0.250070 -0.249085 -0.233211 -0.216069 -0.214428 -0.107326 -0.065527 -0.056442 -0.021919 0.039638 0.055893 0.087818 0.093618 0.111775 0.115967 0.117790 0.130205 0.138539 0.146101 0.157282 0.166191 0.182294 0.191797 0.200225 0.210273 0.232729 0.240836 0.256202 0.258161 0.263494 0.265301 0.284980 0.301693 0.312086 0.319941 0.328914 0.331617 0.339133 0.346133 0.363045 0.364322 0.368944 0.371908 0.382166 0.385123 0.392570 0.397293 0.400114 0.417461 0.433202 0.446315 0.454173 0.471177 0.473178 0.493800 0.536870 0.544078 0.550528 0.583813 0.585705 0.606378 0.628056 0.641377 0.649444 0.664702 0.698656 0.725372 0.754583 0.764398 0.784495 0.815855 0.829895 0.853967 0.881279 0.912103 0.918170 0.939543 0.962910 0.977685 1.012963 1.033454 1.068110 1.115108 1.123337 1.163927 1.188210 1.256871 1.262306 1.306168 1.388914 1.469733 1.491062 1.693506 22.252400 22.362223 22.483267 22.494190 22.534541 22.579515 22.648113 22.660242 22.665418 22.755171 31.442295 31.540857 41.560270 29.117587 22.043500 22.045450 15.957721 15.955734 15.955941 15.953976 15.954815 15.955776 15.956053 15.955590 15.954354 15.954363 2.255560 2.172358 2.119540 1.513199 1.682174 1.639820 1.688816 1.668014 1.675171 1.490487 1.644016 1.425161 1.274031 1.525136 1.444713 1.302833 1.281232 1.330290 1.305485 1.202365 1.742166 1.451350 1.791233 1.446234 1.372783 1.375254 1.337041 1.427864 1.142347 1.929032 2.389265 1.751158 1.557437 1.715022 1.540900 1.761477 1.393470 1.959111 1.238926 1.897818 1.493301 1.360678 1.311572 1.369258 1.542685 1.914617 1.396487 1.445094 1.486972 1.131732 1.113532 1.212526 1.254863 1.731073 1.852247 1.468308 1.295786 1.527322 1.668005 1.337635 1.361024 1.613813 1.342019 1.533879 2.149895 1.853788 1.556140 1.815914 1.517555 2.290912 1.732316 1.926657 1.552518 2.402747 1.919805 2.338165 2.343550 1.615851 1.550230 2.273410 1.703575 2.295000 2.348447 3.130010 2.201857 2.520542 2.030472 3.362353 2.082027 1.978546 2.267482 2.179566 2.706027 2.488376 2.250748 2.630521 2.529896 2.749306 2.738251 2.950302 2.800621 2.861657 2.742906 2.893712 2.742648 2.971905 2.817086 2.972526 2.722167 2.785098 2.604263 2.755089 2.629688 2.766684 3.145033 2.868516 3.146300 2.922862 4.055352 5.191186 57.410518 57.408352 57.410007 57.396308 57.405810 57.401000 57.390730 57.395223 57.392917 57.380719 80.074676 80.070661 105.843472 5.671139775620D+02 PT857.500S 2018-02-21T09:45:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C H H H H H H H H -0.215375 -0.420426 -0.040469 0.351279 0.068905 -0.371326 -0.406302 -0.218620 -0.218582 0.149694 -0.226708 -0.255302 -0.276238 0.264558 0.255758 0.344065 0.237931 0.237426 0.238512 0.251824 0.249395 0.00000 -9.95917 -9.94509 -9.93593 -9.92989 -9.92958 -9.92617 -9.92459 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1.69351 22.25240 22.36222 22.48327 22.49419 22.53454 22.57951 22.64811 22.66024 22.66542 22.75517 31.44230 31.54086 41.56027 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 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 -18.74146 -14.06861 -14.01239 -10.01680 -10.01216 -9.95917 -9.94509 -9.93593 -9.92989 -9.92958 -9.92617 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13253 0.85917 0.97448 0.85535 1.22108 1.11259 1.04080 0.38310 0.28697 0.38636 1.15923 0.83099 0.83505 0.74123 0.99028 0.99773 1.11482 0.12052 0.16875 0.45144 1.15971 0.83034 0.88480 0.74165 1.00521 1.05251 0.88381 0.06604 0.14117 0.30220 1.17434 0.81391 0.75438 0.45289 0.88718 0.92459 0.79993 -0.09075 -0.24413 0.20238 1.17445 0.81400 0.78074 0.31569 0.91943 0.85204 0.76668 -0.04399 0.10110 0.19156 1.17440 0.81400 0.75667 0.56745 0.92444 0.94205 0.73814 0.02752 0.18254 0.21234 1.17438 0.81405 0.75065 0.55265 0.92812 0.91377 0.77160 0.09144 0.09673 0.24134 1.17441 0.81413 0.75578 0.52948 0.92603 0.92412 0.75591 0.03007 0.07376 0.23813 1.17441 0.81414 0.75574 0.52876 0.91371 0.93171 0.76027 0.00650 0.12457 0.23255 1.17454 0.81410 0.79209 0.22065 0.80911 0.92262 0.75894 0.10502 0.09953 0.17260 1.17444 0.81415 0.75948 0.52737 0.94373 0.90563 0.74531 0.14717 -0.01734 0.22461 1.17436 0.81420 0.75684 0.49948 0.95334 0.88747 0.78517 0.15261 -0.03280 0.25521 1.17447 0.81414 0.77412 0.47080 0.86049 0.97660 0.73358 0.08829 0.16605 0.22271 0.50901 0.20552 0.51787 0.27527 0.48774 0.17574 0.51497 0.24956 0.51515 0.25040 0.51491 0.24828 0.50757 0.23998 0.51521 0.23718 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C H H H H H H H H -0.252429 -0.410027 -0.067435 0.325283 0.128311 -0.339546 -0.334733 -0.221809 -0.242366 0.130788 -0.224561 -0.245868 -0.281253 0.285473 0.206863 0.336515 0.235462 0.234459 0.236813 0.252452 0.247606 0.00000 -1.55977811e+00 3.47348163e-01 4.84982489e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9646 0.8829 0.1233 4.0635 -73.9715 -73.3912 -78.8265 13.4988 -0.3653 1.7410 1.4249 2.0052 -3.4301 13.4988 -0.3653 1.7410 -79.1934 6.9634 2.6017 -26.1646 55.2337 2.9322 7.5380 -0.8124 0.8657 -6.0483 -2744.5321 -669.6749 -96.8532 199.7504 11.8458 59.6722 -12.7179 26.3866 -25.3872 -614.5928 -538.5622 -139.2540 4.1246 9.4300 -11.5033 0 -569.8646104 9.552E-9 6.845E-5 1.059377,1.4908016,-2.5501785,10.0359943,-0.2715714,1.294357 C01 [X(C10H8N2O1)] -1.5597781 0.3473482 0.0484982 @ 0.000035802 -0.000115738 -0.000042984 0.000000748 0.000106712 0.000006307 -0.000128336 0.000095959 0.000097778 -0.000125376 0.000075744 -0.000050486 0.000174161 -0.000201179 -0.000208668 0.000134603 -0.000074944 0.000086477 -0.000033776 -0.000067741 0.000063040 -0.000049250 0.000013854 -0.000045654 -0.000014112 0.000031713 -0.000002552 -0.000086455 0.000084714 0.000091826 0.000027614 0.000007517 -0.000005799 0.000022343 -0.000017205 -0.000056502 0.000026338 -0.000005267 0.000049580 -0.000031545 0.000005993 -0.000036368 0.000032136 0.000012791 0.000009537 -0.000042000 0.000000674 0.000044303 -0.000001045 -0.000006888 0.000008732 0.000011673 0.000008514 -0.000004575 -0.000003381 0.000009993 0.000013181 -0.000007772 0.000052912 0.000013731 0.000057630 -0.000018126 -0.000030904 164.11979999999994 AuxInfo=1/0/N:11,8,9,6,7,12,13,4,10,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s1s2;s8s9;s10;s3s12;s6;s7;s2;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000259156 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:11,8,9,6,7,12,13,4,10,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s1s2;s8s9;s10;s3s12;s6;s7;s2;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30144.inp" -scrdir="/scratch/" chk=000259156-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000197 0.000068 0.006509 0.002091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.995225e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 697.6700616405 146 344 146 45 45 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 21 21 21 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 0 164.11979999999994 AuxInfo=1/0/N:11,8,9,6,7,12,13,4,10,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s1s2;s8s9;s10;s3s12;s6;s7;s2;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342717 0.000000 4.167426 2.378409 0.000000 4.818766 2.479696 2.445593 0.000000 3.632692 1.387564 1.342548 1.486208 0.000000 6.077314 3.747607 2.835583 1.421342 2.496247 0.000000 5.067705 2.943282 3.745458 1.421944 2.551692 2.450597 0.000000 7.264772 4.926018 4.240761 2.455773 3.798026 1.408325 2.825307 0.000000 6.447583 4.348714 4.896932 2.457697 3.836577 2.825634 1.410709 2.446976 0.000000 1.265346 1.440289 2.906450 3.842887 2.506947 4.995643 4.374222 6.263074 5.782587 0.000000 7.428127 5.172584 5.099975 2.840825 4.326313 2.448403 2.448752 1.415519 1.414070 6.598612 0.000000 2.449031 2.404408 2.457836 4.276903 2.791025 5.123099 5.168120 6.503891 6.541510 1.457495 7.117313 0.000000 3.663797 2.698332 1.390388 3.708568 2.333600 4.222337 4.878041 5.629190 6.137555 2.464463 6.456150 1.387201 0.000000 6.249276 4.027207 2.449487 2.161576 2.659938 1.093792 3.430362 2.190153 3.919073 5.064592 3.450163 4.880665 3.768509 0.000000 4.445878 2.666394 4.126998 2.202985 2.814068 3.456985 1.097164 3.921690 2.157584 3.990302 3.429462 5.030610 5.035417 4.350001 0.000000 2.499120 1.025258 3.303206 2.669908 2.104529 4.059605 2.608559 5.034304 3.962408 2.084906 5.000448 3.322361 3.723100 4.565260 2.017095 0.000000 8.219558 5.882047 4.878136 3.445837 4.666545 2.171012 3.920501 1.095196 3.440307 7.162026 2.180463 7.253884 6.246712 2.525863 5.016819 6.067908 0.000000 6.902480 5.007889 5.868010 3.447591 4.721276 3.920726 2.172905 3.440819 1.095134 6.403184 2.179693 7.312521 7.044830 5.014096 2.471831 4.436778 4.347451 0.000000 8.473729 6.245783 6.168312 3.936228 5.421650 3.441193 3.440618 2.182992 2.179560 7.677553 1.095404 8.212647 7.534334 4.359899 4.328017 6.016891 2.515160 2.511316 0.000000 2.745240 3.403788 3.447298 5.368918 3.882958 6.185650 6.237551 7.575688 7.620246 2.190417 8.209179 1.092115 2.175484 5.875084 6.037248 4.238158 8.296199 8.367114 9.304475 0.000000 4.593653 3.791801 2.099422 4.543881 3.295059 4.796359 5.808210 6.178279 6.993596 3.466695 7.155638 2.162698 1.094999 4.127251 6.056719 4.816448 6.645357 7.950877 8.203881 2.529705 0.000000 C10H8N2O 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 0 164.11979999999994 AuxInfo=1/0/N:11,8,9,6,7,12,13,4,10,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s1s2;s8s9;s10;s3s12;s6;s7;s2;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0736216 0.4648476 0.3812553 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= 4465 NPrTT= 23302 LenC2= 4160 LenP2D= 14654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.59D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -569.632772052021 -569.577477085932 0.055294966088 -569.548100359356 0.029376726576 -569.583154256642 -0.035053897285 -569.847441438039 -0.264287181397 -569.857467648674 -0.010026210635 -569.864193606311 -0.006725957637 -569.864419032329 -0.000225426018 -569.864487293595 -0.000068261266 -569.864493143182 -0.000005849587 -569.864495889969 -0.000002746788 -569.864618450240 -0.000122560271 -569.864617936797 0.000000513443 -569.864618683884 -0.000000747087 -569.864618694915 -0.000000011031 -569.864618717578 -0.000000022662 -569.864618719052 -0.000000001475 -569.864618719121 -0.000000000069 -569.864618719134 -0.000000000013 -569.864618719140 -0.000000000006 -569.864618719 20 5.671139301363e+02 -2.722103898314e+03 8.874552878185e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.89D-15 1.52D-09 XBig12= 5.93D+02 1.75D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.89D-15 1.52D-09 XBig12= 1.17D+02 1.59D+00. 63 vectors produced by pass 2 Test12= 6.89D-15 1.52D-09 XBig12= 7.88D-01 9.51D-02. 63 vectors produced by pass 3 Test12= 6.89D-15 1.52D-09 XBig12= 5.04D-04 2.90D-03. 50 vectors produced by pass 4 Test12= 6.89D-15 1.52D-09 XBig12= 1.64D-07 3.39D-05. 13 vectors produced by pass 5 Test12= 6.89D-15 1.52D-09 XBig12= 2.07D-11 3.57D-07. 2 vectors produced by pass 6 Test12= 6.89D-15 1.52D-09 XBig12= 2.05D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 317 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.155 -1.235 131.237 -1.090 -1.452 48.748 400.328 17.583 312.241 -1.587 -2.208 72.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT721.100S 2018-02-21T09:49:02.000+01:00 -18.74146 -14.06861 -14.01239 -10.01680 -10.01216 -9.95917 -9.94509 -9.93593 -9.92989 -9.92958 -9.92617 -9.92459 -9.92430 -0.96339 -0.91706 -0.83708 -0.80130 -0.73994 -0.69904 -0.69605 -0.62687 -0.60917 -0.56859 -0.55495 -0.52489 -0.48767 -0.47952 -0.44753 -0.42780 -0.42102 -0.41316 -0.40702 -0.39386 -0.36736 -0.35713 -0.35469 -0.33275 -0.32902 -0.32244 -0.29791 -0.25007 -0.24909 -0.23321 -0.21607 -0.21443 -0.10733 -0.06553 -0.05644 -0.02192 0.03964 0.05589 0.08782 0.09362 0.11177 0.11596 0.11779 0.13020 0.13854 0.14611 0.15728 0.16619 0.18230 0.19179 0.20023 0.21027 0.23274 0.24084 0.25621 0.25815 0.26352 0.26530 0.28498 0.30167 0.31208 0.31992 0.32892 0.33162 0.33913 0.34613 0.36304 0.36432 0.36896 0.37190 0.38217 0.38513 0.39256 0.39728 0.40015 0.41746 0.43320 0.44630 0.45419 0.47117 0.47318 0.49381 0.53687 0.54407 0.55053 0.58380 0.58571 0.60638 0.62804 0.64136 0.64945 0.66472 0.69866 0.72538 0.75457 0.76440 0.78449 0.81587 0.82990 0.85397 0.88127 0.91211 0.91817 0.93955 0.96291 0.97769 1.01295 1.03346 1.06813 1.11513 1.12333 1.16394 1.18821 1.25687 1.26233 1.30616 1.38892 1.46974 1.49105 1.69350 22.25240 22.36222 22.48326 22.49419 22.53454 22.57952 22.64811 22.66024 22.66542 22.75517 31.44229 31.54086 41.56027 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 O N N C C C C C C C C C C H H H H H H H H -0.252425 -0.409988 -0.067441 0.325270 0.128217 -0.339573 -0.334709 -0.221808 -0.242339 0.130822 -0.224570 -0.245879 -0.281207 0.285487 0.206859 0.336514 0.235462 0.234448 0.236816 0.252454 0.247591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.252425 -0.073474 -0.067441 0.325270 0.128217 -0.054087 -0.127850 0.013654 -0.007891 0.130822 0.012246 0.006575 -0.033616 0.00000 1.56161057e+00 3.42544007e-01 4.22853035e-03 2.08154698e+02 -1.23544322e+00 1.31237154e+02 -1.08964337e+00 -1.45177356e+00 4.87480603e+01 -4.5892 -2.5604 -0.0005 -0.0002 0.0002 7.4710 29.5295 86.3255 133.8873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5124 86.3242 133.8782 176.3799 220.0187 298.6770 368.0798 389.0870 403.4042 473.5346 496.9013 525.2789 614.8553 626.2321 654.7519 695.7245 722.9201 726.6631 775.4812 794.7919 833.5066 851.6789 869.1788 936.3220 945.6306 972.5576 987.5520 989.5501 1011.2164 1019.4562 1036.6719 1081.3403 1090.5810 1175.3403 1196.1246 1200.0816 1263.2082 1283.0293 1322.8926 1379.8786 1388.9132 1412.3926 1441.7940 1483.3780 1517.2140 1533.6983 1591.7911 1612.8400 1661.2271 3119.2604 3135.9994 3147.8369 3149.9193 3165.2438 3176.4456 3195.5981 3502.6420 4.3404 4.7613 5.6489 7.1612 4.5006 7.0076 5.8069 2.9615 2.9568 3.5132 4.7830 8.7305 6.4396 7.4378 3.1013 1.5942 4.7168 2.9544 1.5558 2.6560 1.6157 1.2683 5.0636 1.4439 7.5531 1.3720 1.6369 3.5721 1.3731 2.9631 1.9787 1.9645 1.7266 1.0602 1.2542 2.3643 1.8464 2.1300 1.3935 1.7949 7.0748 2.9364 2.3363 2.7933 4.6782 4.5736 5.8973 5.9675 6.6543 1.0876 1.0870 1.0906 1.0925 1.0969 1.0987 1.0968 1.0768 0.0022 0.0209 0.0597 0.1313 0.1284 0.3683 0.4635 0.2642 0.2835 0.4641 0.6958 1.4193 1.4343 1.7186 0.7833 0.4547 1.4524 0.9191 0.5512 0.9885 0.6613 0.5420 2.2539 0.7458 3.9794 0.7646 0.9406 2.0609 0.8273 1.8144 1.2529 1.3534 1.2099 0.8629 1.0573 2.0062 1.7359 2.0659 1.4368 2.0136 8.0410 3.4513 2.8615 3.6213 6.3448 6.3385 8.8039 9.1459 10.8196 6.2347 6.2985 6.3673 6.3869 6.4751 6.5315 6.5993 7.7833 0.0220 0.0095 0.7725 13.1197 0.0936 0.2857 1.5500 10.3629 3.3171 3.0376 3.1555 2.7164 0.3355 6.7993 24.9116 62.0633 3.2221 0.0307 102.7101 13.2569 52.8284 0.6064 3.5069 4.5077 20.8018 0.2822 1.3289 0.4227 2.1084 5.1459 3.5467 5.0403 16.2120 0.9805 3.3353 14.5975 60.5154 14.7744 2.5876 1.2735 0.9222 14.9387 33.0559 143.6049 179.2117 70.9888 10.6202 4.5595 572.4071 11.7219 0.7344 26.1855 22.5076 15.5582 15.1396 4.4351 17.9167 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.02 0.00 0.19 -0.01 -0.01 0.08 0.01 0.00 -0.15 0.00 -0.01 -0.02 0.00 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