Gaussian 09 GINC-KIMIK2063 CBGUSER 000232773 EM64L-G09RevD.01 15-Dec-2017 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 132.07639999999998 0 1 AuxInfo=1/0/N:8,7,5,6,10,9,4,3,2,1/E:(3,4)/CRV:6.3,10.1/rA:22O1ONNCCCCC3CHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s1s4s8;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18276.inp" -scrdir="/scratch/" chk=000232773.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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 (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 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 9 10 22 5 6 7 9 10 19 6 11 12 13 14 8 15 16 9 17 18 20 21 1.2192 1.4255 0.9805 1.4946 1.4958 1.4862 1.4065 1.4754 1.0166 1.5135 1.0942 1.0905 1.0902 1.0936 1.5374 1.1132 1.115 1.5112 1.1112 1.1119 1.1121 1.1116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 6 9 9 10 3 3 6 6 11 3 3 5 5 13 3 3 3 8 8 15 7 7 7 9 9 17 1 1 4 2 2 2 4 4 20 2 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 22 7 7 10 19 19 11 12 11 12 12 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 4 8 8 4 20 21 20 21 21 111.5549 116.9316 117.5168 121.1518 121.2102 116.4139 114.8721 121.421 120.3491 120.316 111.3675 121.3734 115.0131 120.2053 120.2722 111.4696 107.9225 115.1925 107.4712 109.9328 110.0142 106.2247 110.4909 110.0697 109.2237 109.9377 111.8866 105.0993 120.0901 124.8092 115.0956 109.111 110.738 103.0422 110.761 110.5537 112.3549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 7 7 7 7 5 5 5 6 6 6 10 10 19 19 9 9 9 19 19 19 11 11 12 12 3 3 3 15 15 15 16 16 16 7 7 17 17 18 18 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 5 5 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 4 20 21 11 12 13 14 8 15 16 8 15 16 1 8 1 8 2 20 21 2 20 21 13 14 13 14 9 17 18 9 17 18 9 17 18 1 4 1 4 1 4 -72.5514 49.6114 169.9539 140.0001 1.0778 -1.8762 -141.1257 162.0346 38.7973 -79.3517 92.6526 -30.5847 -148.7337 4.6731 -176.1117 171.5791 -9.2057 103.1591 -18.9899 -144.1979 -64.3463 173.5047 48.2967 -146.2923 -0.1761 -0.0446 146.0716 -176.6039 -54.9963 59.9082 -50.2219 71.3857 -173.7098 66.4195 -171.9729 -57.0684 14.2273 -164.9457 -107.4582 73.3688 136.1603 -43.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3297 LenP2D= 11501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.81D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00243 0.00285 0.00579 0.00943 0.01338 0.01783 0.02518 0.03394 0.03495 0.03938 0.04013 0.04245 0.04323 0.04749 0.05286 0.05545 0.06390 0.07692 0.08724 0.09216 0.10177 0.12040 0.12258 0.12435 0.12956 0.13592 0.14230 0.14991 0.15846 0.16472 0.17874 0.22006 0.22058 0.23441 0.24591 0.24777 0.25736 0.26739 0.28698 0.29750 0.30485 0.31597 0.32197 0.32300 0.32389 0.32511 0.32584 0.32930 0.33565 0.34334 0.34407 0.34770 0.35385 0.37537 0.41843 0.44105 0.45138 0.52574 0.82579 RFO step: Lambda=-4.14441840D-08. 1 2 0.00118732 0.00000082 0.00000060 0.00000025 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 A35 A36 A37 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 2.41166 2.74540 1.88067 2.84952 2.85714 2.81348 2.61774 2.78720 1.92985 2.87608 2.06773 2.07710 2.07786 2.06791 2.91597 2.10596 2.09000 2.88163 2.09392 2.08853 2.09254 2.07865 1.85816 2.01656 2.01306 2.07524 2.09429 2.09784 2.01494 2.06239 2.09878 2.04134 2.00789 2.06052 2.01504 2.04182 2.09841 2.01041 1.90011 1.98325 1.87792 1.90044 1.91969 1.88198 1.94845 1.89397 1.90966 1.88628 1.95050 1.87244 2.10038 2.14364 2.03911 1.97329 1.93055 1.85478 1.88250 1.89459 1.92816 -1.18173 0.93152 3.02488 2.48539 0.00940 -0.00332 -2.48140 2.74971 0.62861 -1.45358 1.56552 -0.55558 -2.63776 0.02986 -3.10022 2.98169 -0.14838 1.08973 -1.05051 -3.14005 -1.86171 2.28123 0.19169 -2.58409 0.00181 -0.00404 2.58185 -3.08277 -1.00575 1.03209 -0.91195 1.16507 -3.08028 1.14679 -3.05937 -1.02154 0.78663 -2.36678 -1.29495 1.83482 2.93185 -0.22156 0.00004 0.00003 0.00003 0.00004 0.00003 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 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 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00008 0.00012 -0.00004 0.00009 0.00010 0.00009 0.00006 -0.00013 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00014 -0.00013 -0.00016 0.00004 0.00005 -0.00006 0.00003 -0.00007 0.00011 -0.00003 0.00001 -0.00006 0.00009 -0.00006 -0.00001 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00004 -0.00008 0.00003 -0.00003 0.00009 -0.00006 -0.00005 -0.00007 0.00000 0.00003 0.00010 0.00000 -0.00062 -0.00068 -0.00072 0.00016 0.00025 -0.00025 -0.00016 -0.00011 -0.00012 -0.00010 0.00005 0.00004 0.00006 0.00014 0.00005 -0.00020 -0.00029 0.00020 0.00030 0.00023 0.00054 0.00064 0.00057 -0.00005 0.00001 -0.00002 0.00004 -0.00019 -0.00013 -0.00009 -0.00022 -0.00016 -0.00012 -0.00018 -0.00011 -0.00007 -0.00013 -0.00004 -0.00018 -0.00009 -0.00020 -0.00010 0.00007 -0.00001 0.00008 0.00012 0.00011 0.00010 -0.00001 0.00011 0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00009 -0.00014 -0.00026 -0.00005 -0.00017 0.00003 -0.00007 -0.00001 -0.00007 0.00011 0.00001 0.00003 -0.00010 0.00009 -0.00007 0.00001 0.00000 0.00004 -0.00003 0.00003 -0.00005 0.00002 0.00002 -0.00002 0.00004 -0.00006 0.00002 0.00000 -0.00006 -0.00004 0.00010 0.00003 0.00000 0.00008 -0.00008 -0.00005 0.00001 0.00081 0.00073 0.00080 0.00031 0.00041 -0.00019 -0.00010 0.00021 0.00015 0.00012 0.00040 0.00034 0.00032 0.00047 0.00067 -0.00070 -0.00050 -0.00118 -0.00115 -0.00109 0.00002 0.00005 0.00011 -0.00004 0.00004 0.00006 0.00014 0.00043 0.00036 0.00037 0.00050 0.00043 0.00043 0.00051 0.00043 0.00044 -0.00124 -0.00145 -0.00118 -0.00139 -0.00115 -0.00136 0.00000 0.00012 0.00005 0.00021 0.00021 0.00019 0.00006 -0.00002 0.00002 -0.00008 0.00000 -0.00003 -0.00003 0.00001 -0.00004 -0.00004 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00000 -0.00010 -0.00029 -0.00039 -0.00021 -0.00013 0.00008 -0.00013 0.00002 -0.00014 0.00022 -0.00001 0.00004 -0.00016 0.00019 -0.00012 0.00000 -0.00002 0.00001 -0.00005 0.00006 -0.00003 0.00003 0.00003 0.00000 0.00003 -0.00002 -0.00006 0.00003 -0.00009 0.00005 0.00004 -0.00002 -0.00006 0.00008 -0.00005 0.00005 0.00001 0.00018 0.00006 0.00008 0.00048 0.00066 -0.00044 -0.00026 0.00010 0.00003 0.00003 0.00045 0.00038 0.00038 0.00061 0.00072 -0.00090 -0.00079 -0.00098 -0.00085 -0.00086 0.00056 0.00069 0.00068 -0.00008 0.00005 0.00004 0.00018 0.00024 0.00023 0.00027 0.00028 0.00027 0.00031 0.00033 0.00032 0.00037 -0.00137 -0.00148 -0.00137 -0.00148 -0.00135 -0.00147 2.41166 2.74552 1.88072 2.84973 2.85735 2.81367 2.61780 2.78718 1.92987 2.87601 2.06774 2.07708 2.07783 2.06792 2.91593 2.10592 2.09001 2.88166 2.09394 2.08852 2.09251 2.07864 1.85806 2.01627 2.01267 2.07503 2.09416 2.09793 2.01481 2.06241 2.09863 2.04156 2.00787 2.06056 2.01488 2.04201 2.09829 2.01042 1.90009 1.98326 1.87786 1.90051 1.91966 1.88200 1.94848 1.89397 1.90969 1.88626 1.95044 1.87246 2.10029 2.14369 2.03915 1.97327 1.93048 1.85486 1.88245 1.89464 1.92817 -1.18155 0.93158 3.02496 2.48587 0.01006 -0.00376 -2.48166 2.74981 0.62864 -1.45355 1.56598 -0.55520 -2.63738 0.03046 -3.09950 2.98079 -0.14917 1.08875 -1.05136 -3.14091 -1.86116 2.28192 0.19237 -2.58417 0.00186 -0.00400 2.58203 -3.08253 -1.00552 1.03236 -0.91167 1.16534 -3.07997 1.14712 -3.05905 -1.02117 0.78527 -2.36827 -1.29632 1.83333 2.93050 -0.22303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000012 0.003897 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.051583e-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 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 9 10 22 5 6 7 9 10 19 6 11 12 13 14 8 15 16 9 17 18 20 21 1.2762 1.4528 0.9952 1.5079 1.5119 1.4888 1.3853 1.4749 1.0212 1.522 1.0942 1.0992 1.0996 1.0943 1.5431 1.1144 1.106 1.5249 1.1081 1.1052 1.1073 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 6 9 9 10 3 3 6 6 11 3 3 5 5 13 3 3 3 8 8 15 7 7 7 9 9 17 1 1 4 2 2 2 4 4 20 2 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 22 7 7 10 19 19 11 12 11 12 12 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 4 8 8 4 20 21 20 21 21 106.4645 115.5401 115.3399 118.9022 119.9937 120.1976 115.4475 118.1663 120.251 116.9601 115.0435 118.0591 115.4532 116.9878 120.2303 115.1883 108.8685 113.6319 107.5966 108.8874 109.99 107.8294 111.638 108.5166 109.4156 108.0758 111.7552 107.2827 120.3428 122.8213 116.8324 113.0611 110.6123 106.2712 107.859 108.5523 110.4753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 7 7 7 7 5 5 5 6 6 6 10 10 19 19 9 9 9 19 19 19 11 11 12 12 3 3 3 15 15 15 16 16 16 7 7 17 17 18 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 10 10 10 5 5 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 4 20 21 11 12 13 14 8 15 16 8 15 16 1 8 1 8 2 20 21 2 20 21 13 14 13 14 9 17 18 9 17 18 9 17 18 1 4 1 4 1 -67.7079 53.3722 173.3128 142.4026 0.5385 -0.1903 -142.1737 157.5467 36.0166 -83.2838 89.6978 -31.8323 -151.1327 1.7106 -177.6297 170.8385 -8.5018 62.4368 -60.1897 -179.9117 -106.6684 130.7051 10.9831 -148.0573 0.1036 -0.2316 147.9293 -176.6296 -57.625 59.1344 -52.251 66.7537 -176.487 65.7063 -175.2891 -58.5297 45.0709 -135.6067 -74.1953 105.1272 167.9829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 AuxInfo=1/0/N:8,7,5,6,10,9,4,3,2,1/E:(3,4)/CRV:6.3,10.1/rA:22O1ONNCCCCC3CHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s1s4s8;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.598326 0.000000 4.250017 6.944727 0.000000 2.276921 2.363493 4.898679 0.000000 5.212096 8.181110 1.494581 6.239156 0.000000 5.013515 7.485741 1.495769 5.724756 1.513473 0.000000 2.796069 5.780366 1.486152 3.773572 2.540566 2.549511 0.000000 2.423551 4.549894 2.445081 2.462691 3.817460 3.332158 1.537391 0.000000 1.219228 3.335986 3.790595 1.406524 5.010840 4.621997 2.504734 1.511153 0.000000 2.790360 1.425537 6.255858 1.475386 7.519423 7.044812 5.006657 3.849004 2.510393 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1S 2S 22 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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|22 H 1S|2S 1.13242 0.85928 0.96902 0.83623 1.31551 1.06536 1.03817 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-5.2723 -0.5442 -3.5237 -0.6639 4.1876 -0.9709 -5.2723 -0.5442 -64.4474 -5.4394 15.6558 -11.0044 28.2338 -1.9753 15.3064 -1.2327 -1.1085 7.9559 -3065.7895 -240.0694 -171.1929 123.0882 -4.0811 19.1525 7.2325 65.4962 2.9248 -514.2519 -467.1088 -66.6969 11.8539 -1.4582 -2.2476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,7,5,6,10,9,4,3,2,1/E:(3,4)/CRV:6.3,10.1/rA:22O1ONNCCCCC3CHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s1s4s8;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.930985 0.000000 4.365923 6.817052 0.000000 2.309488 2.442282 4.859874 0.000000 5.285255 7.981943 1.507903 6.179054 0.000000 4.930888 7.409494 1.511933 5.771935 1.521958 0.000000 2.965526 5.536518 1.488828 3.675983 2.534999 2.535617 0.000000 2.462435 4.417274 2.466489 2.480157 3.822832 3.304707 1.543063 0.000000 1.276196 3.020007 3.830478 1.385250 5.028034 4.609713 2.538039 1.524893 0.000000 2.749596 1.452804 6.206284 1.474923 7.434673 7.063438 4.903985 3.846271 2.463591 0.000000 6.294665 8.937419 2.211097 7.001910 1.094197 2.278501 3.427569 4.663654 5.942664 8.304181 0.000000 5.100975 7.953052 2.246470 6.330172 1.099155 2.245297 2.694788 4.147470 5.094828 7.446370 1.850304 0.000000 4.471649 6.972523 2.249208 5.654586 2.245936 1.099555 2.692623 3.326356 4.387559 6.818168 3.168805 2.519265 0.000000 5.777163 8.042068 2.214843 6.373756 2.278350 1.094292 3.427626 3.921005 5.324971 7.724367 2.624154 3.167782 1.852208 0.000000 2.635267 5.480737 2.188325 4.039137 2.707788 2.684974 1.114429 2.176309 2.715261 5.055794 3.747923 2.476749 2.432344 3.719289 0.000000 3.272261 5.752249 2.106038 3.748884 2.957068 3.406462 1.105983 2.184277 2.836309 4.889614 3.659302 2.984518 3.690482 4.279535 1.794413 0.000000 2.863591 4.627817 2.674135 3.088206 3.938270 3.002383 2.166755 1.108055 2.145136 4.371889 4.809802 4.347790 2.851665 3.453709 2.535641 3.086687 0.000000 3.354784 4.826147 2.699239 2.580422 4.189505 3.749665 2.176312 1.105204 2.189995 4.052698 4.834156 4.699968 4.035168 4.163751 3.090423 2.504596 1.782388 0.000000 3.220674 3.127996 4.911977 1.021235 6.340417 5.881279 3.958779 2.632627 2.091946 2.175673 7.062453 6.652869 5.910015 6.339357 4.541527 4.032231 3.184320 2.311544 0.000000 2.705548 2.114114 6.328384 2.098403 7.426207 7.254948 4.922414 4.171326 2.735156 1.107322 8.295279 7.297960 7.003250 8.028947 4.967313 4.728874 4.848753 4.472953 2.919540 0.000000 3.825011 2.053307 6.939229 2.101836 8.244500 7.871244 5.721829 4.581095 3.362957 1.099972 9.050908 8.333740 7.709413 8.457546 6.004823 5.637965 5.110822 4.555894 2.351225 1.813350 0.000000 2.293399 0.995208 6.446569 2.667971 7.486853 6.925052 5.127932 4.177551 2.761620 1.980061 8.492372 7.362954 6.384849 7.625781 4.891915 5.415272 4.333120 4.797586 3.522157 2.306313 2.863870 0.000000 4.6733870 0.4571285 0.4468848 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3303 LenP2D= 11537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -494.886016123749 -494.844639163220 0.041376960529 -495.033189356481 -0.188550193262 -495.037406009539 -0.004216653058 -495.098689721799 -0.061283712260 -495.101017654825 -0.002327933026 -495.101154180641 -0.000136525816 -495.101174801393 -0.000020620752 -495.101175556364 -0.000000754971 -495.101200585914 -0.000025029550 -495.101200652112 -0.000000066198 -495.101200649311 0.000000002800 -495.101200672096 -0.000000022785 -495.101200674209 -0.000000002112 -495.101200674283 -0.000000000075 -495.101200674302 -0.000000000019 -495.101200674 16 4.931137920099e+02 -2.204930372754e+03 6.929107072834e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31086066. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.32981810e-01 -4.89617270e-01 1.53932491e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001773894 0.064788354 0.028837200 0.022313371 -0.014112360 0.014833795 0.005528840 0.004219278 -0.004135075 0.002923858 0.013742024 -0.003777605 -0.011037455 0.000234373 -0.005451592 -0.004662264 -0.010242142 0.002956460 -0.001927334 0.001368749 -0.005519097 -0.008818756 -0.005189240 -0.002693390 0.011812076 -0.059172620 -0.029163936 -0.006551449 -0.001951612 -0.008823286 -0.001137279 -0.003051015 -0.000256912 0.006645629 0.004093342 0.005255154 0.005072688 0.007322421 0.003768403 -0.002484187 -0.000953270 -0.002235312 -0.001823793 -0.001689861 0.001582838 0.000504331 -0.004532974 0.003664241 -0.000150303 0.002477208 0.001020770 0.001573291 0.002969990 0.002620928 -0.002496035 -0.003741316 -0.002811472 -0.006377360 -0.004882116 -0.007239631 -0.006784028 0.005018980 0.001710597 -0.003897735 0.003283805 0.005856921 0.064788354 0.013388192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -495.111310932939 -495.111335475027 -0.000024542088 -495.111334791343 0.000000683684 -495.111335692423 -0.000000901080 -495.111335710392 -0.000000017969 -495.111335723781 -0.000000013388 -495.111335724006 -0.000000000225 -495.111335724022 -0.000000000016 -495.111335724027 -0.000000000006 -495.111335724 9 4.928156228039e+02 -2.208030504959e+03 6.945948592707e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31087021. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 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 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 -18.758017 -18.744621 -14.037485 -14.004360 -10.012495 -9.985955 -9.929402 -9.926684 -9.926544 -9.914995 -0.962473 -0.929350 -0.882147 -0.843427 -0.722676 -0.652633 -0.609142 -0.557346 -0.544926 -0.530471 -0.486919 -0.455144 -0.446988 -0.442562 -0.411394 -0.404860 -0.383884 -0.377918 -0.353540 -0.338539 -0.334477 -0.320793 -0.292286 -0.287807 -0.278830 -0.237261 -0.229950 -0.214056 -0.188635 -0.040175 0.041496 0.058041 0.068873 0.071603 0.086055 0.095952 0.105285 0.120722 0.127717 0.140281 0.142679 0.155925 0.159702 0.167704 0.186451 0.191094 0.203525 0.205424 0.221287 0.229784 0.248578 0.264448 0.268360 0.282020 0.289593 0.299770 0.310457 0.319013 0.332241 0.358532 0.360729 0.373135 0.384055 0.391692 0.428372 0.435320 0.444779 0.462170 0.483394 0.502794 0.545431 0.558757 0.593832 0.627706 0.648845 0.677731 0.746510 0.768220 0.787832 0.802379 0.820080 0.839039 0.866822 0.868147 0.892858 0.895547 0.943061 0.968439 0.998662 1.009335 1.028122 1.039060 1.093032 1.100087 1.103488 1.151299 1.195406 1.206650 1.226162 1.338042 1.376494 1.484339 1.638519 1.701264 22.393729 22.471904 22.472384 22.563019 22.591608 22.645821 31.470038 31.503808 41.481603 41.556490 29.118684 29.117824 22.045177 22.048718 15.958210 15.961459 15.958664 15.958227 15.956671 15.955574 2.347877 2.601793 1.728412 2.228277 1.491817 1.674707 1.675774 1.369769 1.654631 1.444077 1.511602 1.248364 1.104308 1.291752 1.512259 1.259677 1.379039 1.450908 1.981565 1.455180 1.137534 1.341104 1.515447 1.970341 1.574688 2.046482 2.270050 2.317635 1.743534 2.106114 1.253039 1.412802 1.571680 1.670331 1.256577 1.291207 1.666738 1.355858 1.552095 1.281345 1.337251 1.303484 1.289786 1.493959 1.591369 1.504054 1.291853 1.461592 1.332080 1.520790 1.293688 1.699087 1.443361 1.517039 1.358456 1.563494 1.455962 1.954715 1.680722 2.128333 2.073829 2.616281 2.412988 2.088752 1.462470 2.368132 1.891086 2.266880 2.685367 2.424725 2.001073 2.260157 2.250693 2.316888 2.341603 2.205237 2.501064 2.715106 2.538748 2.490714 2.792949 2.668132 2.894961 2.668820 3.005641 2.869247 2.803587 2.898027 2.790080 2.659414 2.758752 2.699838 2.650279 2.564524 2.612055 2.649226 2.662233 2.746814 2.759188 3.198256 3.873188 3.710338 4.724977 5.165033 57.406187 57.392483 57.409105 57.403661 57.378523 57.382414 80.074995 80.072681 105.853010 105.844360 4.928156228039D+02 PT1344.200S 2017-12-15T08:49:43.000+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 22 O O N N C C C C C C H H H H H H H H H H H H -0.239651 -0.429901 -0.091849 -0.388089 -0.411140 -0.430397 -0.393536 -0.551136 0.261670 -0.318088 0.234128 0.221745 0.222496 0.234756 0.213504 0.236716 0.242910 0.253380 0.312083 0.242939 0.225999 0.351461 0.00000 -9.98595 -9.92940 -9.92668 -9.92654 -9.91499 -0.96247 -0.92935 -0.88215 -0.84343 -0.72268 -0.65263 -0.60914 -0.55735 -0.54493 -0.53047 -0.48692 -0.45514 -0.44699 -0.44256 -0.41139 -0.40486 -0.38388 -0.37792 -0.35354 -0.33854 -0.33448 -0.32079 -0.29229 -0.28781 -0.27883 -0.23726 -0.22995 -0.21406 -0.18864 -0.04018 0.04150 0.05804 0.06887 0.07160 0.08606 0.09595 0.10528 0.12072 0.12772 0.14028 0.14268 0.15593 0.15970 0.16770 0.18645 0.19109 0.20353 0.20542 0.22129 0.22978 0.24858 0.26445 0.26836 0.28202 0.28959 0.29977 0.31046 0.31901 0.33224 0.35853 0.36073 0.37314 0.38406 0.39169 0.42837 0.43532 0.44478 0.46217 0.48339 0.50279 0.54543 0.55876 0.59383 0.62771 0.64885 0.67773 0.74651 0.76822 0.78783 0.80238 0.82008 0.83904 0.86682 0.86815 0.89286 0.89555 0.94306 0.96844 0.99866 1.00934 1.02812 1.03906 1.09303 1.10009 1.10349 1.15130 1.19541 1.20665 1.22616 1.33804 1.37649 1.48434 1.63852 1.70126 22.39373 22.47190 22.47238 22.56302 22.59161 22.64582 31.47004 31.50381 41.48160 41.55649 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 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 -18.75802 -18.74462 -14.03749 -14.00436 -10.01249 -9.98595 -9.92940 -9.92668 -9.92654 -9.91499 -0.96247 -0.92935 -0.88215 -0.84343 -0.72268 -0.65263 -0.60914 -0.55735 -0.54493 -0.53047 -0.48692 -0.45514 -0.44699 -0.44256 -0.41139 -0.40486 -0.38388 -0.37792 -0.35354 -0.33854 -0.33448 -0.32079 -0.29229 -0.28781 -0.27883 -0.23726 -0.22995 -0.21406 -0.18864 -0.04018 0.04150 0.05804 0.06887 0.07160 0.08606 0.09595 0.10528 0.12072 0.12772 0.14028 0.14268 0.15593 0.15970 0.16770 0.18645 0.19109 0.20353 0.20542 0.22129 0.22978 0.24858 0.26445 0.26836 0.28202 0.28959 0.29977 0.31046 0.31901 0.33224 0.35853 0.36073 0.37314 0.38406 0.39169 0.42837 0.43532 0.44478 0.46217 0.48339 0.50279 0.54543 0.55876 0.59383 0.62771 0.64885 0.67773 0.74651 0.76822 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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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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|22 H 1S|2S 1.13251 0.85921 0.96956 0.86450 1.29749 1.03819 1.04393 0.46524 0.32276 0.30932 1.13237 0.85948 0.94824 0.90375 1.21648 1.26218 0.95835 0.47144 0.48086 0.20808 1.15984 0.83030 0.87558 0.83085 0.86750 0.99071 1.03636 0.02783 0.22635 0.25213 1.15921 0.83109 0.83005 0.69999 0.96704 1.06585 1.06997 0.11015 0.32006 0.32464 1.17430 0.81434 0.74924 0.59531 0.86337 0.89102 0.88765 0.14684 0.12977 0.15799 1.17431 0.81434 0.74939 0.59748 0.89198 0.90803 0.84167 0.17787 0.15203 0.11673 1.17437 0.81424 0.73783 0.63183 0.78776 0.87715 0.95621 0.03152 0.11970 0.26154 1.17424 0.81416 0.72668 0.65126 0.85697 0.89510 0.93537 0.09803 0.15065 0.22185 1.17460 0.81410 0.79267 0.25487 0.89338 0.77832 0.78972 0.04497 0.09771 0.07700 1.17445 0.81436 0.75329 0.58907 0.80405 0.95802 0.79867 0.10915 0.19750 0.09762 0.51492 0.24477 0.51223 0.27030 0.51171 0.26617 0.51506 0.24488 0.50943 0.27375 0.51450 0.25209 0.50609 0.25261 0.51088 0.25876 0.49349 0.19356 0.51190 0.25393 0.51765 0.26391 0.47481 0.14949 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 O O N N C C C C C C H H H H H H H H H H H H -0.302710 -0.441224 -0.097449 -0.378065 -0.409833 -0.423840 -0.392157 -0.524319 0.282684 -0.296173 0.240309 0.217472 0.222120 0.240061 0.216815 0.233404 0.241293 0.230362 0.312945 0.234171 0.218440 0.375694 0.00000 -6.08660891e-01 -2.34301390e-01 -7.35709024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5471 -0.5955 -1.8700 2.4990 -66.0054 -59.7831 -59.4856 -0.8266 -11.8496 0.0694 -4.2474 1.9749 2.2724 -0.8266 -11.8496 0.0694 -70.6520 8.0586 -2.3258 -6.4277 22.0878 -24.1816 11.2545 -0.8418 -5.4991 10.9436 -2978.1440 -185.5864 -211.8157 73.5992 -88.3054 12.4700 -7.1320 29.4228 -4.0876 -481.2525 -482.0443 -64.4052 15.1836 -9.0175 -6.3413 0 -495.1113357 3.68E-9 2.641E-5 -3.157821,1.4683178,1.6895032,-0.6145739,-8.8098703,0.0516092 C01 [X(C6H12N2O2)] -0.6086609 -0.2343014 -0.735709 @ 0.000014532 0.000013760 0.000037295 0.000032637 -0.000003891 0.000005181 -0.000001680 -0.000060053 -0.000113806 0.000023362 0.000056582 -0.000045372 -0.000019814 0.000033240 0.000041304 0.000006103 0.000024498 0.000058532 0.000018873 0.000028438 0.000073222 0.000002714 -0.000001549 -0.000020433 -0.000027809 -0.000027134 -0.000038654 0.000013925 -0.000001442 -0.000000282 -0.000000467 -0.000012852 0.000001875 -0.000003995 -0.000002659 -0.000007614 -0.000003800 -0.000013496 -0.000002770 -0.000000543 -0.000002970 -0.000015113 0.000002283 -0.000009222 -0.000009957 -0.000003101 -0.000001897 -0.000006175 -0.000000249 -0.000002600 0.000004749 -0.000000258 0.000005467 0.000005252 -0.000011140 -0.000022764 0.000013805 -0.000008761 -0.000008491 0.000003019 -0.000010620 -0.000001268 -0.000008076 -0.000022191 0.000010305 0.000024019 132.07639999999998 AuxInfo=1/0/N:8,7,5,6,10,9,4,3,2,1/E:(3,4)/CRV:6.3,10.1/rA:22O1ONNCCCCC3CHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s1s4s8;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000232773 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:8,7,5,6,10,9,4,3,2,1/E:(3,4)/CRV:6.3,10.1/rA:22O1ONNCCCCC3CHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s1s4s8;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19130.inp" -scrdir="/scratch/" chk=000232773-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 000232773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000124 0.000042 0.047119 0.015357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.668381e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 525.5087190926 124 288 124 39 39 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 22 22 22 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 0 132.07639999999998 AuxInfo=1/0/N:8,7,5,6,10,9,4,3,2,1/E:(3,4)/CRV:6.3,10.1/rA:22O1ONNCCCCC3CHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s1s4s8;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.930986 0.000000 4.365923 6.817052 0.000000 2.309488 2.442281 4.859875 0.000000 5.285254 7.981943 1.507903 6.179054 0.000000 4.930887 7.409494 1.511932 5.771935 1.521958 0.000000 2.965526 5.536518 1.488828 3.675983 2.534998 2.535617 0.000000 2.462435 4.417274 2.466489 2.480158 3.822831 3.304707 1.543063 0.000000 1.276196 3.020007 3.830479 1.385250 5.028033 4.609713 2.538040 1.524894 0.000000 2.749596 1.452803 6.206284 1.474922 7.434672 7.063438 4.903985 3.846271 2.463590 0.000000 6.294665 8.937419 2.211097 7.001910 1.094198 2.278501 3.427569 4.663654 5.942664 8.304180 0.000000 5.100975 7.953053 2.246470 6.330173 1.099156 2.245297 2.694788 4.147470 5.094829 7.446371 1.850304 0.000000 4.471649 6.972523 2.249207 5.654586 2.245935 1.099554 2.692623 3.326356 4.387560 6.818168 3.168804 2.519265 0.000000 5.777163 8.042068 2.214844 6.373757 2.278350 1.094293 3.427627 3.921005 5.324972 7.724367 2.624154 3.167783 1.852208 0.000000 2.635267 5.480737 2.188325 4.039136 2.707787 2.684974 1.114428 2.176309 2.715261 5.055794 3.747923 2.476750 2.432344 3.719289 0.000000 3.272261 5.752250 2.106038 3.748884 2.957067 3.406461 1.105983 2.184277 2.836310 4.889614 3.659301 2.984518 3.690481 4.279535 1.794412 0.000000 2.863591 4.627817 2.674136 3.088206 3.938270 3.002384 2.166755 1.108055 2.145136 4.371888 4.809802 4.347791 2.851666 3.453710 2.535641 3.086687 0.000000 3.354784 4.826147 2.699239 2.580422 4.189505 3.749664 2.176311 1.105204 2.189994 4.052698 4.834156 4.699968 4.035168 4.163751 3.090423 2.504596 1.782388 0.000000 3.220674 3.127996 4.911977 1.021236 6.340417 5.881278 3.958779 2.632627 2.091946 2.175673 7.062452 6.652869 5.910016 6.339357 4.541527 4.032231 3.184319 2.311544 0.000000 2.705547 2.114114 6.328384 2.098402 7.426206 7.254948 4.922413 4.171325 2.735155 1.107321 8.295278 7.297960 7.003250 8.028947 4.967312 4.728874 4.848752 4.472952 2.919539 0.000000 3.825011 2.053306 6.939228 2.101835 8.244500 7.871243 5.721828 4.581095 3.362956 1.099972 9.050908 8.333740 7.709412 8.457545 6.004822 5.637965 5.110821 4.555894 2.351225 1.813349 0.000000 2.293399 0.995208 6.446569 2.667970 7.486852 6.925052 5.127932 4.177551 2.761620 1.980060 8.492373 7.362954 6.384849 7.625782 4.891915 5.415273 4.333119 4.797586 3.522157 2.306313 2.863869 0.000000 C6H12N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:8,7,5,6,10,9,4,3,2,1/E:(3,4)/CRV:6.3,10.1/rA:22O1ONNCCCCC3CHHHHHHHHHHHH/rB:;;;s3;s3s5;s3;s7;s1s4s8;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 4.6733884 0.4571285 0.4468848 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= 3570 NPrTT= 18012 LenC2= 3303 LenP2D= 11537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -494.899577921118 -494.958235015815 -0.058657094697 -495.009297106290 -0.051062090476 -494.681729888292 0.327567217998 -495.085060388818 -0.403330500527 -495.109747818710 -0.024687429891 -495.111274533446 -0.001526714736 -495.111313073744 -0.000038540299 -495.111317183904 -0.000004110160 -495.111333788395 -0.000016604490 -495.111333795015 -0.000000006620 -495.111333884568 -0.000000089553 -495.111333893718 -0.000000009150 -495.111333902532 -0.000000008814 -495.111333902843 -0.000000000311 -495.111333902864 -0.000000000021 -495.111333902860 0.000000000003 -495.111333903 17 4.928156538872e+02 -2.208030657685e+03 6.945949508027e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31087229. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31081562. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.80D-15 1.45D-09 XBig12= 9.55D+01 4.07D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 4.41D+01 1.46D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 1.08D-01 4.09D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 3.72D-05 5.50D-04. 33 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 1.93D-09 6.80D-06. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 1.31D-13 4.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 300 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.222 -4.344 74.981 -0.783 -1.225 68.964 143.915 -10.308 147.969 1.405 -5.927 114.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT509.800S 2017-12-15T08:51:58.000+01:00 -18.75802 -18.74462 -14.03749 -14.00436 -10.01249 -9.98595 -9.92940 -9.92668 -9.92654 -9.91500 -0.96247 -0.92935 -0.88214 -0.84343 -0.72268 -0.65263 -0.60914 -0.55734 -0.54493 -0.53047 -0.48692 -0.45514 -0.44699 -0.44256 -0.41139 -0.40486 -0.38388 -0.37792 -0.35354 -0.33854 -0.33448 -0.32079 -0.29228 -0.28781 -0.27883 -0.23726 -0.22995 -0.21405 -0.18863 -0.04017 0.04150 0.05805 0.06888 0.07160 0.08605 0.09596 0.10529 0.12073 0.12772 0.14028 0.14268 0.15593 0.15970 0.16770 0.18645 0.19109 0.20353 0.20542 0.22129 0.22979 0.24859 0.26445 0.26841 0.28203 0.28960 0.29980 0.31047 0.31901 0.33224 0.35857 0.36074 0.37314 0.38407 0.39168 0.42846 0.43533 0.44478 0.46217 0.48340 0.50278 0.54544 0.55876 0.59382 0.62770 0.64884 0.67774 0.74652 0.76825 0.78787 0.80237 0.82009 0.83905 0.86682 0.86814 0.89286 0.89555 0.94307 0.96845 0.99867 1.00934 1.02812 1.03908 1.09304 1.10009 1.10350 1.15130 1.19541 1.20665 1.22617 1.33804 1.37653 1.48434 1.63851 1.70125 22.39373 22.47191 22.47239 22.56302 22.59161 22.64582 31.47003 31.50381 41.48160 41.55649 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 O O N N C C C C C C H H H H H H H H H H H H -0.302746 -0.441227 -0.097465 -0.378110 -0.409755 -0.423807 -0.392169 -0.524403 0.282794 -0.296152 0.240270 0.217452 0.222109 0.240058 0.216824 0.233406 0.241297 0.230380 0.312959 0.234176 0.218421 0.375690 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.302746 -0.065537 -0.097465 -0.065151 0.047967 0.038359 0.058061 -0.052726 0.282794 0.156446 0.00000 -5.95235823e-01 -7.77069384e-01 -9.20192504e-02 1.10221506e+02 -4.34352169e+00 7.49805093e+01 -7.82613844e-01 -1.22523159e+00 6.89641570e+01 -21.2179 -7.1041 0.0002 0.0004 0.0009 4.2985 24.3310 46.9049 65.4957 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 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