Gaussian 09 GINC-KIMIK2066 CBGUSER 000066456 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.15149999999994 0 1 AuxInfo=1/0/N:13,9,12,8,7,10,11,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SO1O1ONNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6s8;s4s10;s9s11;s5;s8;s9;s5;s12;s13;s13;s13;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26561.inp" -scrdir="/scratch/" chk=000066456.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000066456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 2 3 5 7 11 23 13 16 10 21 22 8 9 10 14 12 15 11 12 17 18 19 20 1.4572 1.4568 1.709 1.7464 1.3629 0.9691 1.47 1.0274 1.412 1.0087 1.0123 1.3949 1.395 1.395 1.0873 1.3949 1.0864 1.3949 1.3948 1.0867 1.0939 1.0925 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 11 1 1 13 10 10 21 1 1 8 7 7 10 7 7 12 6 6 8 4 4 10 9 9 11 5 5 5 18 18 19 1 1 1 1 1 1 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 13 13 13 3 5 7 5 7 7 23 13 16 16 21 22 22 8 9 9 10 14 14 12 15 15 8 11 11 10 12 12 11 17 17 18 19 20 19 20 20 119.3149 108.6446 108.7565 108.6213 107.7564 102.4406 110.1733 119.8802 118.3959 115.8719 122.2792 118.9447 118.4308 120.0337 119.9705 119.9958 119.9956 120.5048 119.4992 120.005 121.2827 118.7108 119.4009 120.5977 120.0014 120.9137 119.0809 120.0054 119.9968 119.6359 120.3673 108.744 111.5504 110.0753 107.9439 108.3705 110.068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 5 5 23 23 1 1 1 16 16 16 21 21 22 22 1 1 9 9 1 1 8 8 7 7 14 14 7 7 15 15 6 6 8 8 4 4 10 10 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 11 11 13 13 13 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 16 13 16 13 16 8 9 8 9 8 9 10 12 18 19 20 18 19 20 8 11 8 11 10 14 10 14 12 15 12 15 6 11 6 11 11 17 11 17 4 12 4 12 9 17 9 17 -54.9613 153.0681 173.818 21.8473 59.9964 -91.9742 24.8457 -155.1306 155.5138 -24.4625 -90.0305 89.9932 8.5851 -171.4233 154.2059 35.2716 -87.2162 -53.1446 -172.0789 65.4333 -173.3304 6.6532 -0.1869 179.7967 -179.9754 0.2503 0.0009 -179.7734 179.9774 -0.4721 0.0011 179.5516 179.9862 0.0025 -0.2373 179.779 -0.0065 179.9048 -179.5684 0.3429 0.0002 -179.9914 179.9837 -0.0078 -179.9819 0.1075 0.0099 -179.9008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4875 LenP2D= 16457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.17D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00231 0.00613 0.00851 0.01001 0.01766 0.01957 0.02054 0.02153 0.02159 0.02168 0.02209 0.02257 0.02611 0.03924 0.05772 0.06884 0.07844 0.09512 0.10444 0.11246 0.13094 0.14754 0.15708 0.15796 0.15922 0.16007 0.16049 0.16150 0.16559 0.17377 0.19207 0.20411 0.20813 0.22399 0.23906 0.24520 0.24883 0.25143 0.25526 0.27383 0.28340 0.34338 0.34438 0.34686 0.35135 0.35201 0.35246 0.36465 0.42563 0.42575 0.43264 0.43903 0.45811 0.45922 0.46199 0.46671 0.47918 0.49603 0.52333 0.57852 0.69771 0.93110 RFO step: Lambda=-1.35503003D-07. 1 2 3 0.00208204 0.00000390 0.00000000 0.00000223 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D43 D44 D45 D46 D47 D48 3.07283 3.06984 3.47685 3.57534 2.60909 1.92013 2.78620 1.95039 2.74477 1.93905 1.93745 2.65889 2.66236 2.66064 2.07052 2.66312 2.06950 2.70403 2.67396 2.06563 2.08694 2.08426 2.10082 2.17526 1.82706 1.85234 1.81628 1.87790 1.90351 1.80866 2.02084 1.88530 2.04831 2.00593 2.01161 1.95263 2.05953 2.06814 2.15498 2.05523 2.10082 2.12657 2.07208 2.09769 2.11286 2.20328 1.98934 2.09052 2.05250 2.11558 2.11504 2.07820 2.11963 2.08531 1.87610 1.88745 2.00788 1.87776 1.90084 1.90955 -0.86992 3.07561 3.10650 0.76884 1.10633 -1.23133 0.29650 -2.81135 2.66017 -0.44768 -1.66313 1.51220 0.00856 3.13864 2.89962 0.87693 -1.26322 -1.12242 3.13808 0.99794 -1.20894 1.92245 1.10099 -2.05080 -3.12650 -0.02031 -0.02046 3.08573 3.12909 0.02281 0.02321 -3.08307 3.13099 0.00013 0.02535 -3.10550 -0.00521 -3.13652 3.10074 -0.03056 0.01493 -3.11515 -3.13614 0.01696 3.13925 -0.01243 -0.01427 3.11724 0.00003 -0.00005 0.00000 -0.00013 0.00011 0.00018 -0.00005 0.00001 -0.00009 -0.00001 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00011 -0.00019 0.00001 -0.00046 -0.00003 0.00011 -0.00026 -0.00011 0.00012 0.00001 0.00001 0.00000 0.00010 -0.00001 0.00001 -0.00007 0.00003 0.00000 0.00008 0.00001 0.00004 0.00004 0.00005 -0.00008 -0.00019 0.00010 0.00015 -0.00001 0.00003 0.00019 0.00010 0.00040 0.00043 -0.00010 -0.00015 0.00000 0.00015 0.00001 -0.00015 0.00003 0.00014 -0.00017 0.00011 -0.00008 -0.00002 -0.00004 -0.00009 0.00013 0.00008 0.00008 -0.00016 0.00004 -0.00004 0.00000 0.00013 -0.00014 0.00010 -0.00008 0.00001 -0.00004 0.00256 0.00145 0.00267 0.00156 0.00259 0.00148 0.00039 0.00024 0.00036 0.00021 0.00054 0.00039 0.00121 0.00103 -0.00198 -0.00189 -0.00180 -0.00081 -0.00071 -0.00062 -0.00194 -0.00173 -0.00221 -0.00199 -0.00030 -0.00022 -0.00014 -0.00005 0.00028 0.00021 0.00012 0.00005 0.00028 0.00005 0.00019 -0.00004 0.00000 -0.00007 0.00007 0.00000 -0.00032 -0.00014 -0.00012 0.00006 0.00010 0.00016 -0.00008 -0.00002 0.00011 0.00003 -0.00032 -0.00013 0.00007 0.00016 -0.00010 -0.00003 -0.00009 0.00000 0.00002 0.00005 -0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00006 0.00002 0.00002 -0.00006 -0.00008 0.00006 -0.00010 0.00033 0.00019 0.00027 0.00009 0.00014 0.00001 -0.00005 -0.00001 0.00006 -0.00004 -0.00010 0.00014 -0.00006 -0.00002 0.00008 0.00008 -0.00007 0.00000 -0.00013 0.00010 0.00003 0.00001 0.00004 -0.00005 0.00011 0.00007 -0.00003 -0.00006 -0.00004 -0.00005 0.00132 0.00044 0.00127 0.00040 0.00137 0.00050 0.00012 -0.00002 0.00014 0.00000 0.00006 -0.00008 -0.00057 -0.00039 -0.00132 -0.00134 -0.00131 -0.00039 -0.00041 -0.00039 0.00105 0.00081 0.00132 0.00108 0.00004 -0.00007 0.00018 0.00008 0.00007 0.00012 -0.00007 -0.00002 -0.00038 -0.00013 -0.00027 -0.00002 -0.00009 0.00001 -0.00014 -0.00004 0.00037 0.00019 0.00015 -0.00003 -0.00004 -0.00014 0.00014 0.00004 0.00000 -0.00016 -0.00031 -0.00059 0.00004 0.00028 -0.00036 -0.00013 0.00002 0.00001 0.00003 0.00004 0.00007 -0.00005 0.00000 -0.00004 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00006 0.00004 -0.00002 -0.00017 0.00012 0.00010 -0.00009 0.00008 0.00009 0.00043 0.00058 0.00071 -0.00001 -0.00001 0.00002 0.00010 0.00000 -0.00009 -0.00001 0.00004 -0.00003 0.00005 -0.00010 0.00005 0.00003 -0.00016 0.00013 -0.00005 0.00017 -0.00013 0.00005 0.00000 -0.00005 0.00024 -0.00007 0.00007 -0.00014 -0.00002 -0.00008 0.00388 0.00189 0.00394 0.00196 0.00397 0.00198 0.00050 0.00021 0.00050 0.00021 0.00060 0.00031 0.00064 0.00064 -0.00330 -0.00323 -0.00311 -0.00120 -0.00113 -0.00101 -0.00089 -0.00092 -0.00089 -0.00091 -0.00026 -0.00028 0.00005 0.00002 0.00035 0.00033 0.00004 0.00002 -0.00011 -0.00008 -0.00008 -0.00006 -0.00010 -0.00006 -0.00008 -0.00004 0.00006 0.00005 0.00004 0.00003 0.00006 0.00002 0.00006 0.00002 3.07284 3.06967 3.47653 3.57475 2.60912 1.92041 2.78584 1.95026 2.74480 1.93906 1.93748 2.65894 2.66243 2.66059 2.07052 2.66308 2.06950 2.70403 2.67399 2.06564 2.08698 2.08432 2.10086 2.17524 1.82689 1.85246 1.81638 1.87780 1.90359 1.80875 2.02127 1.88588 2.04902 2.00593 2.01160 1.95264 2.05963 2.06814 2.15489 2.05522 2.10087 2.12653 2.07213 2.09759 2.11291 2.20331 1.98918 2.09065 2.05246 2.11576 2.11491 2.07825 2.11963 2.08526 1.87634 1.88738 2.00795 1.87762 1.90082 1.90947 -0.86604 3.07750 3.11044 0.77080 1.11030 -1.22935 0.29700 -2.81114 2.66067 -0.44747 -1.66253 1.51252 0.00920 3.13929 2.89631 0.87370 -1.26633 -1.12362 3.13696 0.99693 -1.20983 1.92154 1.10010 -2.05171 -3.12676 -0.02059 -0.02041 3.08575 3.12944 0.02314 0.02326 -3.08304 3.13088 0.00005 0.02527 -3.10556 -0.00531 -3.13658 3.10067 -0.03060 0.01499 -3.11510 -3.13610 0.01700 3.13930 -0.01241 -0.01421 3.11726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000029 0.008578 0.002082 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.073616e-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 R23 1 1 1 1 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 2 3 5 7 11 23 13 16 10 21 22 8 9 10 14 12 15 11 12 17 18 19 20 1.6261 1.6245 1.8399 1.892 1.3807 1.0161 1.4744 1.0321 1.4525 1.0261 1.0253 1.407 1.4089 1.4079 1.0957 1.4093 1.0951 1.4309 1.415 1.0931 1.1044 1.1029 1.1117 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 5 11 1 1 13 10 10 21 1 1 8 7 7 10 7 7 12 6 6 8 4 4 10 9 9 11 5 5 5 18 18 19 1 1 1 1 1 1 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 13 13 13 3 5 7 5 7 7 23 13 16 16 21 22 22 8 9 9 10 14 14 12 15 15 8 11 11 10 12 12 11 17 17 18 19 20 19 20 20 124.6331 104.6826 106.1315 104.0653 107.5956 109.0633 103.6286 115.7858 108.0196 117.3596 114.9315 115.2567 111.8772 118.0026 118.4957 123.4714 117.7563 120.3683 121.8432 118.7216 120.189 121.0577 126.2386 113.9808 119.7781 117.5999 121.214 121.1828 119.0723 121.4458 119.4793 107.4927 108.1428 115.0433 107.5879 108.9101 109.4091 -DE/DX = 0.0|-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 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 2 2 3 3 7 7 2 2 3 3 5 5 23 23 1 1 1 16 16 16 21 21 22 22 1 1 9 9 1 1 8 8 7 7 14 14 7 7 15 15 6 6 8 8 4 4 10 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 11 11 13 13 13 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 13 16 13 16 13 16 8 9 8 9 8 9 10 12 18 19 20 18 19 20 8 11 8 11 10 14 10 14 12 15 12 15 6 11 6 11 11 17 11 17 4 12 4 12 9 17 9 -49.8426 176.2195 177.9892 44.0513 63.388 -70.5498 16.9881 -161.0785 152.4167 -25.65 -95.2905 86.6428 0.4907 179.831 166.1358 50.2444 -72.377 -64.3097 179.7989 57.1776 -69.2671 110.1485 63.0821 -117.5023 -179.1353 -1.1637 -1.1723 176.7993 179.2835 1.3069 1.3299 -176.6466 179.3924 0.0076 1.4526 -177.9322 -0.2987 -179.7093 177.6596 -1.751 0.8557 -178.4849 -179.6874 0.972 179.8655 -0.7121 -0.8178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.15149999999994 AuxInfo=1/0/N:13,9,12,8,7,10,11,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SO1O1ONNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6s8;s4s10;s9s11;s5;s8;s9;s5;s12;s13;s13;s13;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457240 0.000000 1.456774 2.514855 0.000000 5.898912 6.519776 6.488226 0.000000 1.709019 2.576174 2.575440 6.485976 0.000000 5.146719 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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|22 H 1S|2S|23 H 1S|2S 0.74089 1.22759 0.97474 1.00674 1.14930 0.40714 1.80026 1.80053 1.79816 0.20813 0.20693 0.20884 0.75670 0.76234 0.72308 0.45163 0.21277 0.41566 1.13255 0.85904 0.95838 1.01649 1.23720 1.09423 1.07306 0.45416 0.37165 0.35278 1.13255 0.85904 0.95828 1.01967 1.22294 0.96884 1.21378 0.44830 0.28688 0.45519 1.13224 0.85947 0.94809 0.88405 1.03845 1.13140 1.31406 0.25385 0.31400 0.51617 1.15921 0.83120 0.81112 0.77587 1.20587 0.95880 0.93187 0.50913 0.18839 0.20927 1.15900 0.83146 0.80518 0.76498 0.96277 0.98092 1.21632 0.19807 0.26375 0.55545 1.17421 0.81391 0.74443 0.53582 0.85928 0.94309 0.87640 -0.08595 0.07106 0.21712 1.17424 0.81406 0.74336 0.53552 0.90684 0.93223 0.82369 -0.01039 0.22608 0.23147 1.17432 0.81408 0.74891 0.52437 0.92312 0.92451 0.79289 0.00531 0.13341 0.19979 1.17430 0.81402 0.76054 0.29166 0.92144 0.84849 0.83870 -0.13361 -0.06505 0.16657 1.17430 0.81397 0.77378 0.26698 0.77419 0.95971 0.85873 0.00883 0.07635 0.18027 1.17431 0.81410 0.75052 0.52601 0.92233 0.91970 0.80576 0.01929 0.13014 0.23449 1.17423 0.81448 0.73501 0.68009 0.94781 0.81034 0.93921 0.18785 0.09532 0.20977 0.51325 0.22078 0.51327 0.20818 0.48379 0.17609 0.51337 0.22586 0.51341 0.23826 0.51257 0.22999 0.51805 0.25141 0.50441 0.20575 0.49279 0.17904 0.50028 0.16043 -5.6235 -4.1949 3.8584 8.0068 -86.5540 -77.6585 -86.1342 6.9422 14.9819 3.2781 -3.1051 5.7904 -2.6853 6.9422 14.9819 3.2781 -138.2441 -16.7683 15.3235 -44.1228 -49.3331 27.0408 -11.4104 2.4381 4.3551 -6.8952 -2447.9849 -649.8354 -401.9654 152.9512 110.4855 -17.7838 50.4520 36.1910 -5.5110 -531.3859 -487.6914 -184.4651 9.0531 37.9649 2.1400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.15149999999994 AuxInfo=1/0/N:13,9,12,8,7,10,11,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SO1O1ONNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6s8;s4s10;s9s11;s5;s8;s9;s5;s12;s13;s13;s13;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626072 0.000000 1.624488 2.878462 0.000000 6.045749 6.670843 6.720271 0.000000 1.839868 2.746968 2.734377 6.883474 0.000000 5.389898 5.370231 6.555735 2.662979 6.254917 0.000000 1.891991 2.816614 2.841974 4.153901 3.039511 3.791720 0.000000 2.838857 3.049262 4.076174 3.694963 3.861405 2.551430 1.407026 0.000000 2.847444 4.090006 3.131862 3.707566 3.784519 4.285782 1.408859 2.480155 0.000000 4.148942 4.441330 5.206639 2.405066 5.081361 1.452471 2.409815 1.407948 2.840727 0.000000 4.665754 5.349859 5.377131 1.380669 5.557672 2.417974 2.773869 2.455800 2.434372 1.430913 0.000000 4.163466 5.218129 4.514724 2.435852 5.029435 3.744659 2.424694 2.862902 1.409262 2.479202 1.415001 0.000000 2.814078 3.148819 4.086388 6.903406 1.474394 5.915293 3.526805 3.858911 4.457184 4.985535 5.676099 5.466718 0.000000 2.940201 2.561255 4.378327 4.594676 3.895048 2.854939 2.176922 1.095672 3.462619 2.193310 3.462849 3.957594 3.677596 0.000000 2.950585 4.422076 2.684618 4.614015 3.757820 5.379925 2.176209 3.460500 1.095130 3.934775 3.437049 2.185804 4.715194 4.347510 0.000000 2.371748 3.623541 2.783138 6.874027 1.032102 6.635074 3.271763 4.299898 3.628530 5.368741 5.588006 4.854121 2.153547 4.559277 3.382260 0.000000 5.035545 6.206464 5.132682 2.678289 5.816067 4.589987 3.428954 3.955646 2.188177 3.462616 2.172408 1.093082 6.336714 5.050306 2.544661 5.485787 0.000000 3.746613 4.074360 4.819330 7.836008 2.091008 6.904281 4.573153 4.943847 5.385540 6.016053 6.649425 6.387926 1.104362 4.752205 5.528881 2.512778 7.187338 0.000000 2.911555 2.634869 4.345061 7.173502 2.098346 5.800278 3.748218 3.809920 4.914783 5.025536 5.945745 5.912014 1.102942 3.323091 5.284232 3.018985 6.875302 1.781069 0.000000 3.207107 3.661040 4.544903 6.092456 2.190296 5.183380 3.279899 3.420286 4.107545 4.320080 4.962617 4.887324 1.111706 3.390829 4.534540 2.589765 5.748024 1.803130 1.807567 0.000000 5.707594 5.471430 6.835037 3.274934 6.769003 1.026100 4.239803 2.964970 4.822627 2.102153 3.081743 4.352586 6.487105 3.060674 5.893109 7.233608 5.192102 7.511781 6.232426 5.872120 0.000000 5.684190 5.566574 7.001000 3.344779 6.295852 1.025256 4.229347 2.933684 4.850959 2.105133 3.130008 4.405158 5.719739 3.012565 5.937054 6.722611 5.264589 6.628518 5.567533 4.918285 1.699421 0.000000 6.336381 6.732596 7.191496 1.016088 7.175676 1.979665 4.480348 3.705036 4.330251 2.300220 1.897313 3.219948 7.027452 4.423465 5.328155 7.292037 3.637869 7.972434 7.171684 6.189978 2.552275 2.610179 0.000000 1.2808518 0.4027804 0.3651163 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4822 LenP2D= 16085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.29D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1004.37680440376 -1004.36330449701 0.013499906747 -1004.74375860124 -0.380454104225 -1004.82927995685 -0.085521355611 -1004.89774108433 -0.068461127485 -1004.90211344110 -0.004372356763 -1004.90298573720 -0.000872296108 -1004.90318582084 -0.000200083640 -1004.90319998187 -0.000014161026 -1004.90320096962 -0.000000987754 -1004.90304789400 0.000153075621 -1004.90304811234 -0.000000218342 -1004.90304802052 0.000000091826 -1004.90304816569 -0.000000145172 -1004.90304816806 -0.000000002365 -1004.90304816835 -0.000000000299 -1004.90304816842 -0.000000000065 -1004.90304816844 -0.000000000017 -1004.90304816844 -0.000000000002 -1004.90304817 19 1.002798576058e+03 -4.280755600295e+03 1.314970245666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21245729e+00 -1.65041550e+00 1.51799912e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.053450920 -0.022052398 0.090158213 0.034716224 -0.122768237 -0.108002690 0.058102402 0.157434241 -0.017804960 -0.024345908 0.016653937 0.005923320 0.020721627 -0.013637194 0.036991051 0.007438879 0.006958254 0.003896752 -0.048243272 -0.001273682 0.003236667 0.009153929 -0.004804206 -0.000856412 0.005177994 0.012537074 0.005016835 -0.004839794 -0.031871887 -0.011181372 0.014174005 0.014007188 0.003535135 -0.000990739 0.005252159 0.001599420 0.003689026 0.009010445 0.002159539 0.003467332 -0.003716811 -0.004382017 0.005201332 0.003705800 -0.001687834 -0.000150929 0.001918340 -0.008494272 -0.004721909 0.002378364 0.001347093 0.005226805 -0.003148834 0.002723600 0.000658664 -0.002673811 -0.005933006 -0.011073300 -0.004725575 0.004787767 -0.004973359 -0.004867285 -0.004315845 -0.001207322 -0.003136314 -0.001015887 -0.013730765 -0.011179568 0.002298904 0.157434241 0.033211751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1004.97442242893 -1004.97444128010 -0.000018851171 -1004.97443985311 0.000001426991 -1004.97444153018 -0.000001677066 -1004.97444160956 -0.000000079379 -1004.97444163025 -0.000000020694 -1004.97444163495 -0.000000004698 -1004.97444163525 -0.000000000300 -1004.97444163527 -0.000000000018 -1004.97444163527 0.000000000003 -1004.97444164 10 1.001139916983e+03 -4.199458731202e+03 1.275648972870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.304190 -18.800409 -18.764133 -18.763761 -14.034352 -14.033638 -9.991531 -9.971609 -9.959941 -9.945464 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|22 H 1S|2S|23 H 1S|2S 0.74103 1.22738 0.97773 1.00537 1.13771 0.59485 1.79723 1.79685 1.79664 0.20929 0.20758 0.20983 0.70278 0.71397 0.68777 0.47416 0.26234 0.46885 1.13286 0.85890 0.97888 1.01544 1.24586 0.95367 1.06563 0.50275 0.37016 0.41682 1.13287 0.85889 0.98057 1.01544 1.21170 0.84323 1.20622 0.48291 0.30613 0.49567 1.13232 0.85940 0.95116 0.89937 1.02016 1.16315 1.26856 0.26472 0.34804 0.49322 1.15962 0.83075 0.84892 0.82595 1.14279 0.93095 0.89055 0.50943 0.12354 0.21220 1.15922 0.83123 0.82023 0.79036 1.13582 0.97900 0.98700 0.48854 0.26834 0.26438 1.17442 0.81396 0.74320 0.60437 0.78200 0.92918 0.86901 -0.03660 0.00395 0.22885 1.17438 0.81398 0.75246 0.55025 0.91205 0.92405 0.78279 0.00131 0.18068 0.21687 1.17440 0.81408 0.75498 0.54420 0.92538 0.91842 0.76558 0.02968 0.10515 0.19208 1.17433 0.81412 0.74895 0.37923 0.88650 0.84036 0.85387 -0.03132 -0.01558 0.21398 1.17448 0.81392 0.77934 0.32478 0.78729 0.94068 0.79870 0.01817 0.00850 0.16940 1.17434 0.81414 0.75081 0.53558 0.90696 0.91566 0.80620 0.02423 0.14713 0.23637 1.17426 0.81450 0.73406 0.69252 0.94376 0.79863 0.94300 0.19931 0.09195 0.21195 0.50468 0.19564 0.50745 0.20923 0.49147 0.19822 0.50921 0.22480 0.50640 0.24208 0.50593 0.22034 0.51075 0.27465 0.49044 0.18702 0.49168 0.19074 0.45462 0.15962 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O N N C C C C C C C H H H H H H H H H H 0.988640 -0.540965 -0.533642 -0.400092 -0.474703 -0.724129 -0.112332 -0.308806 -0.223948 0.135573 0.184749 -0.311421 -0.603948 0.299683 0.283322 0.310307 0.265989 0.251524 0.273728 0.214599 0.322540 0.317575 0.385755 0.00000 -1.82057099e+00 -1.50903707e+00 1.37142831e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6274 -3.8356 3.4858 6.9481 -99.8189 -76.9682 -83.0962 5.3500 16.9305 2.3692 -13.1912 9.6596 3.5315 5.3500 16.9305 2.3692 -88.5973 -14.7826 5.4292 -44.6467 -45.1374 14.3682 -15.8547 -2.5606 10.4479 -9.5753 -3069.7281 -676.6449 -411.4611 101.1532 102.0853 21.0228 23.7504 33.4886 -3.2294 -575.6558 -511.7480 -185.5094 2.4914 27.1029 22.5963 0 -1004.9744416 4.611E-9 4.635E-5 -9.8073085,7.1816888,2.6256197,3.9776129,12.5873797,1.761449 C01 [X(C7H10N2O3S1)] -1.820571 -1.5090371 1.3714283 @ -0.000106411 0.000055099 0.000016025 -0.000003550 -0.000022917 -0.000018916 -0.000009698 -0.000052874 0.000006401 -0.000032909 0.000136777 0.000023584 -0.000034371 -0.000039158 0.000030073 0.000064205 0.000093927 -0.000016864 0.000131903 0.000034882 -0.000025736 -0.000069788 -0.000041913 -0.000025030 0.000012930 0.000015923 0.000018742 0.000013797 -0.000066264 -0.000009110 0.000064885 0.000076610 0.000046998 0.000014463 -0.000050248 -0.000009218 0.000041491 0.000082211 -0.000028595 0.000020316 0.000006418 0.000010127 0.000005410 -0.000004327 -0.000009544 -0.000009669 0.000007841 -0.000008131 -0.000007271 0.000000309 0.000002141 0.000005405 -0.000023341 -0.000004289 -0.000003906 -0.000018950 -0.000010830 -0.000003341 -0.000008499 0.000006855 -0.000006216 0.000000472 0.000010168 -0.000011639 -0.000018106 0.000017108 -0.000076034 -0.000163873 -0.000021958 192.15149999999994 AuxInfo=1/0/N:13,9,12,8,7,10,11,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SO1O1ONNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6s8;s4s10;s9s11;s5;s8;s9;s5;s12;s13;s13;s13;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000066456 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.15149999999994 0 1 AuxInfo=1/0/N:13,9,12,8,7,10,11,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SO1O1ONNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6s8;s4s10;s9s11;s5;s8;s9;s5;s12;s13;s13;s13;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18966.inp" -scrdir="/scratch/" chk=000066456-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000170 0.000053 0.030484 0.009384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.213115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 917.6953817753 158 364 158 53 53 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.15149999999994 AuxInfo=1/0/N:13,9,12,8,7,10,11,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SO1O1ONNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6s8;s4s10;s9s11;s5;s8;s9;s5;s12;s13;s13;s13;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626073 0.000000 1.624489 2.878462 0.000000 6.045749 6.670843 6.720271 0.000000 1.839867 2.746969 2.734378 6.883474 0.000000 5.389898 5.370230 6.555735 2.662979 6.254918 0.000000 1.891990 2.816614 2.841975 4.153901 3.039511 3.791720 0.000000 2.838857 3.049262 4.076174 3.694963 3.861406 2.551429 1.407026 0.000000 2.847444 4.090006 3.131863 3.707565 3.784519 4.285781 1.408859 2.480154 0.000000 4.148942 4.441330 5.206640 2.405066 5.081361 1.452471 2.409815 1.407948 2.840726 0.000000 4.665753 5.349859 5.377131 1.380669 5.557672 2.417975 2.773870 2.455800 2.434372 1.430914 0.000000 4.163466 5.218129 4.514725 2.435852 5.029436 3.744659 2.424694 2.862902 1.409262 2.479203 1.415000 0.000000 2.814078 3.148819 4.086387 6.903405 1.474394 5.915293 3.526805 3.858911 4.457184 4.985535 5.676099 5.466718 0.000000 2.940201 2.561255 4.378327 4.594675 3.895048 2.854939 2.176921 1.095671 3.462619 2.193309 3.462849 3.957594 3.677597 0.000000 2.950584 4.422076 2.684617 4.614015 3.757820 5.379925 2.176209 3.460500 1.095130 3.934775 3.437049 2.185804 4.715193 4.347510 0.000000 2.371748 3.623541 2.783138 6.874026 1.032103 6.635074 3.271763 4.299898 3.628530 5.368741 5.588006 4.854121 2.153547 4.559277 3.382259 0.000000 5.035545 6.206464 5.132682 2.678289 5.816067 4.589987 3.428954 3.955646 2.188177 3.462616 2.172407 1.093081 6.336714 5.050306 2.544661 5.485787 0.000000 3.746612 4.074360 4.819330 7.836008 2.091008 6.904282 4.573153 4.943848 5.385540 6.016054 6.649426 6.387927 1.104362 4.752206 5.528881 2.512778 7.187338 0.000000 2.911555 2.634870 4.345062 7.173502 2.098346 5.800279 3.748218 3.809921 4.914783 5.025536 5.945745 5.912014 1.102941 3.323092 5.284232 3.018986 6.875302 1.781069 0.000000 3.207107 3.661041 4.544904 6.092456 2.190296 5.183380 3.279899 3.420286 4.107545 4.320080 4.962617 4.887324 1.111707 3.390830 4.534540 2.589766 5.748023 1.803131 1.807567 0.000000 5.707594 5.471430 6.835038 3.274934 6.769003 1.026100 4.239803 2.964969 4.822627 2.102153 3.081744 4.352586 6.487105 3.060674 5.893109 7.233608 5.192101 7.511782 6.232426 5.872121 0.000000 5.684190 5.566574 7.001000 3.344779 6.295852 1.025256 4.229347 2.933683 4.850959 2.105133 3.130009 4.405158 5.719739 3.012564 5.937054 6.722611 5.264589 6.628519 5.567533 4.918285 1.699421 0.000000 6.336381 6.732597 7.191497 1.016088 7.175676 1.979666 4.480349 3.705036 4.330250 2.300221 1.897314 3.219948 7.027452 4.423465 5.328156 7.292037 3.637869 7.972435 7.171685 6.189978 2.552275 2.610179 0.000000 C7H10N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.15149999999994 AuxInfo=1/0/N:13,9,12,8,7,10,11,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SO1O1ONNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6s8;s4s10;s9s11;s5;s8;s9;s5;s12;s13;s13;s13;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2808517 0.4027804 0.3651163 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= 5253 NPrTT= 26408 LenC2= 4822 LenP2D= 16085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.29D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1004.41495590584 -1003.97808049196 0.436875413882 -1004.50484306027 -0.526762568308 -1004.80606077474 -0.301217714473 -1004.95000000328 -0.143939228540 -1004.96796764075 -0.017967637468 -1004.97275260713 -0.004784966380 -1004.97403205509 -0.001279447958 -1004.97435463137 -0.000322576280 -1004.97439510480 -0.000040473428 -1004.97439661798 -0.000001513188 -1004.97444306902 -0.000046451034 -1004.97444279328 0.000000275739 -1004.97444319140 -0.000000398117 -1004.97444323696 -0.000000045564 -1004.97444326227 -0.000000025310 -1004.97444326291 -0.000000000644 -1004.97444326295 -0.000000000033 -1004.97444326299 -0.000000000043 -1004.97444326301 -0.000000000023 -1004.97444326 20 1.001139933940e+03 -4.199458713528e+03 1.275648954550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.73D-15 1.39D-09 XBig12= 3.79D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.73D-15 1.39D-09 XBig12= 1.88D+02 3.67D+00. 69 vectors produced by pass 2 Test12= 7.73D-15 1.39D-09 XBig12= 4.64D-01 1.00D-01. 69 vectors produced by pass 3 Test12= 7.73D-15 1.39D-09 XBig12= 3.95D-04 2.18D-03. 52 vectors produced by pass 4 Test12= 7.73D-15 1.39D-09 XBig12= 9.65D-08 4.73D-05. 9 vectors produced by pass 5 Test12= 7.73D-15 1.39D-09 XBig12= 7.96D-12 3.67D-07. 3 vectors produced by pass 6 Test12= 7.73D-15 1.39D-09 XBig12= 1.21D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.589 1.580 126.251 0.697 7.455 86.925 317.890 10.095 301.286 -10.349 36.426 170.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT929.600S 2017-05-30T21:19:49.000+02:00 -88.30419 -18.80041 -18.76414 -18.76376 -14.03435 -14.03363 -9.99153 -9.97161 -9.95994 -9.94546 -9.94417 -9.93954 -9.93334 -7.89491 -5.91472 -5.91305 -5.91223 -0.98997 -0.97765 -0.88294 -0.85713 -0.83461 -0.80178 -0.71446 -0.69866 -0.65249 -0.61029 -0.59269 -0.55556 -0.51333 -0.49812 -0.48903 -0.47043 -0.44806 -0.44177 -0.44002 -0.41692 -0.40208 -0.38649 -0.38457 -0.37971 -0.36408 -0.36115 -0.32285 -0.31838 -0.26156 -0.25921 -0.25518 -0.24177 -0.23994 -0.23938 -0.22761 -0.21498 -0.08212 -0.07427 -0.07245 -0.01527 0.00025 0.01526 0.02495 0.05460 0.06870 0.07968 0.09791 0.10126 0.12033 0.12182 0.13517 0.14467 0.15233 0.16332 0.17187 0.18089 0.19812 0.21089 0.21941 0.23794 0.25817 0.26831 0.29481 0.31244 0.31729 0.32161 0.34058 0.35884 0.36253 0.36571 0.37293 0.38354 0.39399 0.39559 0.40886 0.43124 0.43605 0.45425 0.46992 0.48052 0.50361 0.51531 0.53552 0.54916 0.55042 0.56272 0.58797 0.59065 0.61301 0.61634 0.64942 0.66181 0.69119 0.70094 0.73846 0.75112 0.77500 0.78685 0.81092 0.81557 0.86506 0.87449 0.89170 0.90437 0.90760 0.91567 0.94615 0.95904 0.96117 0.97972 0.98936 1.01394 1.06143 1.07690 1.09157 1.10269 1.17161 1.25328 1.33018 1.39417 1.42653 1.44779 1.53342 1.73189 5.05551 5.08097 5.13121 7.36138 22.23817 22.50941 22.51163 22.55457 22.60226 22.67283 22.75043 31.41364 31.45927 41.44250 41.44466 41.52096 191.60257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O N N C C C C C C C H H H H H H H H H H 0.988565 -0.540937 -0.533650 -0.400094 -0.474697 -0.724129 -0.112244 -0.308863 -0.223927 0.135572 0.184747 -0.311441 -0.603934 0.299702 0.283319 0.310306 0.265995 0.251519 0.273723 0.214597 0.322539 0.317574 0.385756 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O N N C C C C C C C 0.988565 -0.540937 -0.533650 -0.014338 -0.164391 -0.084016 -0.112244 -0.009160 0.059392 0.135572 0.184747 -0.045446 0.135905 0.00000 -1.78791444e+00 -1.46707152e+00 1.45717649e+00 1.69588891e+02 1.58035401e+00 1.26251322e+02 6.96729236e-01 7.45488703e+00 8.69252260e+01 -6.1789 -2.1594 -0.0018 -0.0010 -0.0009 10.8044 36.5361 48.1465 79.0719 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 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