Gaussian 09 GINC-KIMIK2075 CBGUSER 000081557 EM64L-G09RevD.01 13-Jun-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 260.2039999999999 0 1 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,12)(10,11,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,13.1,14.1/rA:24SSOOO1O1O1O1NNC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1;s2;s9s11;s10s12;s11s14;s12s13;s15;s16;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16948.inp" -scrdir="/scratch/" chk=000081557.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 000081557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 2 3 4 9 9 9 10 10 10 11 11 12 12 13 14 15 16 3 5 6 11 4 7 8 12 23 24 13 19 20 14 21 22 13 15 14 16 16 15 17 18 1.6337 1.4541 1.4532 1.7512 1.6335 1.4541 1.4531 1.7512 0.9861 0.9861 1.4124 1.0101 1.0117 1.4124 1.0101 1.0117 1.3949 1.3948 1.3948 1.3949 1.3949 1.3949 1.0868 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 3 3 5 5 6 4 4 4 7 7 8 1 2 13 13 19 14 14 21 1 1 13 2 2 14 9 9 11 10 10 12 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 11 6 11 11 7 8 12 8 12 12 23 24 19 20 20 21 22 22 13 15 15 14 16 16 11 16 16 12 15 15 14 17 17 13 18 18 107.0969 108.2249 105.0556 120.8667 107.7999 106.7566 107.0905 108.2336 105.0561 120.8636 107.8001 106.7572 115.4011 115.4121 121.0743 119.6487 119.2667 121.0762 119.6452 119.2637 121.3664 118.6379 119.9957 121.3682 118.6355 119.9963 121.0613 118.9409 119.9978 121.0561 118.9443 119.9996 120.0065 121.1398 118.8536 120.0041 121.1374 118.8584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 5 6 11 3 3 5 5 6 6 7 8 12 4 4 7 7 8 8 19 19 20 20 21 21 22 22 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 9 9 11 11 10 10 12 12 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 11 11 11 11 11 11 4 4 4 12 12 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 15 15 15 15 23 23 23 13 15 13 15 13 15 24 24 24 14 16 14 16 14 16 11 16 11 16 12 15 12 15 9 16 9 16 14 17 14 17 10 15 10 15 13 18 13 18 12 18 12 18 11 17 11 17 -52.7037 175.5075 61.7484 69.9899 -109.9912 -176.0495 3.9693 -44.7953 135.2236 -52.7144 175.4992 61.7354 70.0063 -109.9869 -176.04 3.9667 -44.7892 135.2176 -1.0464 178.9444 -179.8743 0.1164 -1.2014 178.8316 -179.7886 0.2445 0.0002 -179.9904 179.9811 -0.0095 179.9956 0.1336 0.0142 -179.8478 0.0212 179.9879 -179.9856 -0.019 -179.9829 0.1505 0.0237 -179.8428 179.9997 -0.1308 -0.0095 179.8601 179.9673 -0.1675 0.0 179.8651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 7260 NPrTT= 36404 LenC2= 6380 LenP2D= 20600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.30D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00564 0.01028 0.01173 0.01539 0.01602 0.01632 0.01794 0.01814 0.01967 0.02060 0.02145 0.02157 0.02174 0.02177 0.02301 0.02857 0.09213 0.10504 0.10559 0.12116 0.13140 0.15244 0.15931 0.15999 0.16000 0.16001 0.16012 0.16101 0.16496 0.16541 0.18447 0.19618 0.20215 0.21247 0.23284 0.23967 0.24933 0.25000 0.25001 0.26886 0.29540 0.30190 0.35179 0.35185 0.36227 0.39220 0.42426 0.43611 0.43843 0.45225 0.45543 0.45660 0.45744 0.45840 0.46090 0.46386 0.48267 0.49741 0.50210 0.51444 0.58321 0.58768 0.85898 0.94130 0.94580 RFO step: Lambda=-4.44491306D-07. 1 2 3 0.00243813 0.00000253 0.00000000 0.00000153 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.51114 3.05152 3.07781 3.51898 3.51114 3.05153 3.07780 3.51897 1.89379 1.89379 2.61171 1.93675 1.91995 2.61172 1.93676 1.91995 2.70293 2.64622 2.70293 2.64622 2.69013 2.69013 2.07080 2.07080 1.89637 1.88031 1.68489 2.09031 1.93569 1.93102 1.89635 1.88037 1.68491 2.09029 1.93571 1.93098 1.87797 1.87797 2.09332 2.09358 2.09091 2.09333 2.09360 2.09093 2.09839 1.99935 2.18540 2.09838 1.99936 2.18540 2.17060 2.12415 1.98840 2.17058 2.12417 1.98840 2.10914 2.08023 2.09374 2.10914 2.08024 2.09374 1.14706 -1.14201 -3.13432 1.53567 -1.59541 -2.77781 0.37430 -0.41497 2.73714 1.14659 -1.14249 -3.13477 1.53563 -1.59557 -2.77787 0.37412 -0.41508 2.73690 0.14268 -2.98947 -3.11043 0.04061 0.14220 -2.99013 -3.11033 0.04052 0.04726 -3.10313 -3.10605 0.02675 3.11015 -0.04385 -0.02032 3.10887 0.04689 -3.10332 -3.10627 0.02670 3.11033 -0.04380 -0.02027 3.10879 3.12633 -0.00263 -0.00673 -3.13569 3.12655 -0.00255 -0.00668 -3.13578 0.00006 0.00024 0.00003 -0.00016 0.00006 0.00024 0.00003 -0.00016 0.00002 0.00002 -0.00002 0.00009 0.00000 -0.00002 0.00008 0.00000 0.00003 0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00020 0.00021 0.00014 -0.00037 -0.00020 0.00021 0.00014 -0.00038 0.00008 0.00008 -0.00003 0.00011 -0.00001 -0.00002 0.00011 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00041 -0.00030 -0.00001 -0.00017 -0.00003 0.00014 0.00041 -0.00028 -0.00001 -0.00017 -0.00003 0.00011 0.00033 0.00032 -0.00020 0.00012 0.00000 -0.00021 0.00014 0.00002 -0.00010 0.00002 0.00008 -0.00014 0.00005 0.00008 -0.00013 0.00015 -0.00002 -0.00016 0.00018 -0.00002 -0.00007 -0.00009 0.00015 -0.00007 -0.00009 0.00015 0.00036 0.00050 0.00043 -0.00148 -0.00107 -0.00104 -0.00062 -0.00118 -0.00077 0.00039 0.00051 0.00046 -0.00153 -0.00121 -0.00108 -0.00077 -0.00124 -0.00093 -0.00021 0.00024 -0.00107 -0.00062 -0.00052 -0.00016 -0.00098 -0.00063 0.00133 0.00091 0.00087 0.00045 -0.00061 -0.00069 -0.00017 -0.00024 0.00112 0.00079 0.00077 0.00044 -0.00049 -0.00062 -0.00016 -0.00029 -0.00069 -0.00056 -0.00028 -0.00015 -0.00059 -0.00052 -0.00027 -0.00020 0.00045 0.00032 0.00008 -0.00059 0.00046 0.00032 0.00008 -0.00058 0.00000 0.00000 -0.00004 0.00012 0.00001 -0.00006 0.00010 0.00000 0.00012 0.00004 0.00014 0.00003 -0.00004 -0.00004 0.00000 0.00000 -0.00006 -0.00001 0.00033 -0.00002 -0.00003 -0.00012 -0.00005 -0.00011 0.00030 0.00002 -0.00003 -0.00007 -0.00072 -0.00070 -0.00008 0.00006 0.00019 -0.00009 0.00000 0.00011 0.00009 -0.00004 -0.00006 0.00014 -0.00008 -0.00006 -0.00003 0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00006 -0.00012 0.00006 0.00006 -0.00012 0.00007 0.00066 0.00074 0.00074 -0.00069 -0.00058 -0.00062 -0.00051 -0.00079 -0.00069 0.00066 0.00075 0.00074 -0.00039 0.00006 -0.00031 0.00013 -0.00038 0.00006 -0.00132 -0.00253 0.00049 -0.00072 -0.00006 -0.00077 0.00016 -0.00056 -0.00040 0.00072 -0.00051 0.00061 0.00011 0.00013 0.00021 0.00024 0.00056 0.00123 0.00007 0.00074 -0.00039 -0.00004 0.00008 0.00043 0.00035 0.00001 -0.00074 -0.00108 -0.00021 -0.00023 -0.00086 -0.00088 0.00026 0.00053 0.00022 -0.00096 0.00026 0.00053 0.00022 -0.00096 0.00009 0.00009 -0.00007 0.00023 0.00000 -0.00008 0.00021 -0.00001 0.00011 0.00005 0.00011 0.00004 -0.00008 -0.00008 -0.00001 0.00000 0.00035 -0.00031 0.00032 -0.00020 -0.00006 0.00002 0.00036 -0.00039 0.00029 -0.00015 -0.00006 0.00004 -0.00039 -0.00038 -0.00028 0.00018 0.00019 -0.00030 0.00015 0.00013 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00017 0.00020 -0.00003 -0.00014 0.00017 -0.00003 -0.00001 -0.00020 0.00021 -0.00001 -0.00021 0.00022 0.00101 0.00124 0.00118 -0.00217 -0.00165 -0.00165 -0.00113 -0.00197 -0.00145 0.00105 0.00126 0.00121 -0.00192 -0.00116 -0.00139 -0.00063 -0.00163 -0.00087 -0.00154 -0.00230 -0.00058 -0.00134 -0.00057 -0.00094 -0.00082 -0.00118 0.00093 0.00164 0.00036 0.00106 -0.00051 -0.00056 0.00004 -0.00001 0.00168 0.00202 0.00084 0.00118 -0.00089 -0.00067 -0.00008 0.00014 -0.00033 -0.00055 -0.00102 -0.00123 -0.00080 -0.00074 -0.00113 -0.00107 3.51139 3.05206 3.07804 3.51801 3.51140 3.05206 3.07802 3.51801 1.89387 1.89387 2.61164 1.93698 1.91995 2.61164 1.93697 1.91995 2.70304 2.64626 2.70304 2.64626 2.69005 2.69005 2.07079 2.07079 1.89672 1.87999 1.68521 2.09012 1.93563 1.93104 1.89671 1.87998 1.68520 2.09014 1.93565 1.93102 1.87759 1.87759 2.09304 2.09376 2.09109 2.09303 2.09374 2.09106 2.09838 1.99933 2.18542 2.09837 1.99933 2.18542 2.17043 2.12435 1.98837 2.17044 2.12434 1.98837 2.10913 2.08003 2.09396 2.10913 2.08003 2.09396 1.14807 -1.14077 -3.13314 1.53350 -1.59706 -2.77946 0.37317 -0.41694 2.73568 1.14764 -1.14123 -3.13357 1.53371 -1.59673 -2.77926 0.37349 -0.41671 2.73604 0.14114 -2.99176 -3.11101 0.03927 0.14163 -2.99107 -3.11115 0.03934 0.04819 -3.10149 -3.10569 0.02781 3.10964 -0.04440 -0.02028 3.10886 0.04857 -3.10129 -3.10544 0.02788 3.10945 -0.04446 -0.02035 3.10892 3.12599 -0.00318 -0.00775 -3.13692 3.12575 -0.00329 -0.00781 -3.13685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000045 0.009336 0.002438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.464335e-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 R24 1 1 1 1 2 2 2 2 3 4 9 9 9 10 10 10 11 11 12 12 13 14 15 16 3 5 6 11 4 7 8 12 23 24 13 19 20 14 21 22 13 15 14 16 16 15 17 18 1.858 1.6148 1.6287 1.8622 1.858 1.6148 1.6287 1.8622 1.0021 1.0021 1.3821 1.0249 1.016 1.3821 1.0249 1.016 1.4303 1.4003 1.4303 1.4003 1.4236 1.4236 1.0958 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 3 3 5 5 6 4 4 4 7 7 8 1 2 13 13 19 14 14 21 1 1 13 2 2 14 9 9 11 10 10 12 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 11 6 11 11 7 8 12 8 12 12 23 24 19 20 20 21 22 22 13 15 15 14 16 16 11 16 16 12 15 15 14 17 17 13 18 18 108.6541 107.7337 96.5372 119.7661 110.9071 110.6395 108.6528 107.7375 96.5381 119.765 110.9078 110.6371 107.5999 107.5996 119.9384 119.953 119.8002 119.9389 119.9542 119.8017 120.2288 114.5541 125.2141 120.228 114.5548 125.2142 124.3662 121.7049 113.9269 124.365 121.7061 113.927 120.8449 119.1887 119.9626 120.8448 119.1888 119.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 5 6 11 3 3 5 5 6 6 7 8 12 4 4 7 7 8 8 19 19 20 20 21 21 22 22 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 9 9 11 11 10 10 12 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 3 3 3 11 11 11 11 11 11 4 4 4 12 12 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 15 15 15 23 23 23 13 15 13 15 13 15 24 24 24 14 16 14 16 14 16 11 16 11 16 12 15 12 15 9 16 9 16 14 17 14 17 10 15 10 15 13 18 13 18 12 18 12 18 11 17 11 65.7217 -65.4323 -179.5831 87.9873 -91.4101 -159.1568 21.4458 -23.7763 156.8264 65.6947 -65.4597 -179.6093 87.985 -91.4195 -159.16 21.4355 -23.7825 156.8131 8.1747 -171.2839 -178.2147 2.3267 8.1476 -171.322 -178.2088 2.3216 2.7076 -177.7963 -177.9633 1.5328 178.1983 -2.5121 -1.1644 178.1252 2.6866 -177.8071 -177.9764 1.5299 178.2088 -2.5094 -1.1614 178.1204 179.1255 -0.1508 -0.3856 -179.6618 179.1381 -0.146 -0.3829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2039999999999 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|24 H 1S|2S 0.74092 1.22756 0.97496 1.00640 1.16254 0.36353 1.80051 1.80075 1.79749 0.20796 0.20691 0.20857 0.76085 0.76399 0.71779 0.44790 0.25385 0.38451 0.74092 1.22756 0.97496 1.00640 1.16255 0.36349 1.80051 1.80075 1.79749 0.20796 0.20691 0.20857 0.76086 0.76402 0.71778 0.44792 0.25389 0.38449 1.13233 0.85944 0.93859 0.94242 1.26446 1.23223 0.97193 0.52326 0.48051 0.23533 1.13233 0.85944 0.93856 0.94239 1.26446 1.23231 0.97197 0.52326 0.48054 0.23534 1.13255 0.85901 0.96136 1.00842 1.22898 0.95402 1.22126 0.45722 0.26295 0.45240 1.13258 0.85900 0.96297 1.02141 1.23092 1.11412 1.05220 0.43819 0.36930 0.33574 1.13255 0.85901 0.96136 1.00842 1.22896 0.95402 1.22128 0.45723 0.26297 0.45241 1.13258 0.85900 0.96297 1.02141 1.23092 1.11413 1.05219 0.43815 0.36927 0.33571 1.15901 0.83141 0.80879 0.76959 0.98980 0.94388 1.22400 0.22981 0.20145 0.55312 1.15901 0.83141 0.80880 0.76964 0.98976 0.94386 1.22399 0.22965 0.20143 0.55313 1.17413 0.81384 0.73315 0.61742 0.84581 0.95097 0.89930 -0.05058 0.22854 0.27955 1.17413 0.81384 0.73315 0.61748 0.84581 0.95097 0.89930 -0.05056 0.22844 0.27952 1.17433 0.81395 0.76317 0.28112 0.91798 0.86487 0.81235 -0.32119 -0.20860 0.16238 1.17433 0.81395 0.76317 0.28112 0.91797 0.86488 0.81238 -0.32107 -0.20855 0.16240 1.17425 0.81401 0.74416 0.56911 0.91104 0.95173 0.79534 -0.01202 0.26507 0.23469 1.17425 0.81401 0.74415 0.56917 0.91102 0.95169 0.79534 -0.01190 0.26515 0.23472 0.50946 0.19561 0.50945 0.19564 0.48767 0.15692 0.49614 0.18614 0.48768 0.15700 0.49615 0.18618 0.46822 0.12682 0.46820 0.12680 -0.0002 0.0002 5.7727 5.7727 -147.1291 -97.8029 -104.9745 6.3504 0.0133 0.0163 -30.4936 18.8326 11.6610 6.3504 0.0133 0.0163 -0.0012 -0.0073 28.6612 0.0003 0.0052 54.6657 -0.0002 -0.0043 0.9645 -10.6267 -5521.1702 -797.5163 -274.7959 79.4151 0.0401 174.7533 0.1389 -0.0079 -0.0094 -1059.3599 -835.2650 -248.3876 0.0486 0.1088 -52.2249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2039999999999 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,12)(10,11,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,13.1,14.1/rA:24SSOOO1O1O1O1NNC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1;s2;s9s11;s10s12;s11s14;s12s13;s15;s16;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.442184 0.000000 1.858013 6.852468 0.000000 6.852606 1.858014 6.753919 0.000000 1.614797 7.155417 2.824733 7.656890 0.000000 1.628709 7.234000 2.819292 7.765715 2.805651 0.000000 7.155418 1.614802 7.656761 2.824714 8.062793 7.627507 0.000000 7.233897 1.628702 7.765518 2.819354 7.627395 8.189895 2.805634 0.000000 3.183248 5.195493 3.782085 5.700604 4.688213 2.841941 5.218715 6.502769 0.000000 5.195496 3.183190 5.700283 3.781796 5.218792 6.502919 4.688237 2.841943 5.719066 0.000000 1.862161 4.582486 2.776269 5.108602 2.867289 2.873754 5.331892 5.436167 2.487500 3.725526 0.000000 4.582481 1.862160 5.108422 2.776289 5.331902 5.436270 2.867304 2.873707 3.725513 2.487485 2.723666 0.000000 2.862761 4.115128 3.546806 4.691364 4.154936 3.219553 4.473872 5.298058 1.382057 4.337412 1.430332 2.455919 0.000000 4.115118 2.862746 4.691149 3.546789 4.473893 5.298161 4.154947 3.219497 4.337405 1.382060 2.455918 1.430327 2.955561 0.000000 2.756038 4.140063 3.492516 4.686084 3.073024 4.077264 5.239513 4.629167 3.785105 2.450434 1.400319 2.392480 2.513293 1.423556 0.000000 4.140068 2.756049 4.685985 3.492657 5.239516 4.629256 3.073018 4.077192 2.450416 3.785101 2.392482 1.400322 1.423555 2.513292 2.819727 0.000000 2.807619 5.042905 3.527864 5.514875 2.541264 4.311940 6.243421 5.291350 4.645033 2.706694 2.158337 3.405922 3.482875 2.187584 1.095818 3.914481 0.000000 5.042915 2.807640 5.514826 3.528059 6.243415 5.291429 2.541239 4.311869 2.706665 4.645024 3.405924 2.158340 2.187581 3.482873 3.914480 1.095818 5.009585 0.000000 2.755931 6.125664 3.457596 6.622504 4.281088 1.986609 6.212094 7.354195 1.024885 6.292318 2.720652 4.541572 2.091478 4.929571 4.114075 3.370529 4.796193 3.720768 0.000000 4.196346 5.231215 4.669152 5.720209 5.701839 3.730840 4.958668 6.658303 1.015994 6.287388 3.393944 4.049809 2.084345 4.922651 4.595386 2.658471 5.531060 2.482820 1.765677 0.000000 6.125719 2.755751 6.622063 3.456773 6.212277 7.354453 4.281113 1.986677 6.292332 1.024890 4.541619 2.720614 4.929596 2.091490 3.370582 4.114066 3.720851 4.796166 6.964514 6.737312 0.000000 5.231249 4.196291 5.719889 4.668872 4.958792 6.658484 5.701864 3.730824 6.287422 1.015996 4.049851 3.393942 4.922685 2.084362 2.658518 4.595400 2.482883 5.531068 6.737347 6.958340 1.765696 0.000000 2.362740 7.853295 1.002149 7.733792 3.036549 3.024426 8.642958 8.745133 4.505812 6.590547 3.674354 6.099406 4.444730 5.634318 4.377812 5.648087 4.263451 6.450363 4.004281 5.375614 7.538904 6.522713 0.000000 7.853421 2.362736 7.733793 1.002149 8.643144 8.745251 3.036314 3.024707 6.590679 4.505772 6.099561 3.674369 5.634408 4.444833 5.648262 4.377812 6.450542 4.263411 7.539169 6.522789 4.003736 5.375598 8.707359 0.000000 0.9040641 0.2222334 0.1975751 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= 183 183 183 184 184 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7260 NPrTT= 36404 LenC2= 6291 LenP2D= 20025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.68D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 183 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1587.94214742566 -1588.23173429719 -0.289586871530 -1588.50482297432 -0.273088677129 -1586.49381762680 2.011005347524 -1588.66018610394 -2.166368477143 -1588.77327811734 -0.113092013400 -1588.83625049080 -0.062972373456 -1588.84398390951 -0.007733418715 -1588.84483193213 -0.000848022620 -1588.84487484010 -0.000042907966 -1588.84487677432 -0.000001934223 -1588.84473244162 0.000144332697 -1588.84473274541 -0.000000303784 -1588.84473268864 0.000000056765 -1588.84473294768 -0.000000259041 -1588.84473295818 -0.000000010497 -1588.84473295972 -0.000000001536 -1588.84473296003 -0.000000000310 -1588.84473296000 0.000000000026 -1588.84473295999 0.000000000013 -1588.84473296 20 1.586452277589e+03 -6.730725699017e+03 2.064515597228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 402653184 MDV= 230869035 LenX= 230869035 LenY= 230831730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.49685488e-05 6.31269602e-05 2.27116084e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.081302814 -0.006033654 0.029648137 -0.081328043 0.005925932 0.029616751 -0.026445524 -0.039780560 0.073756000 0.026474862 0.039810806 0.073844189 -0.036944425 0.164702334 -0.011673381 -0.071243679 -0.111339382 -0.102208830 0.036930201 -0.164679584 -0.011711632 0.071264348 0.111381879 -0.102223673 0.016355831 0.012193198 0.005543906 -0.016372469 -0.012200043 0.005599350 0.042300626 0.014293739 0.008542736 -0.042312874 -0.014414379 0.008564788 -0.026241036 -0.050467724 -0.002619327 0.026258951 0.050530028 -0.002695873 -0.010809758 0.001001854 0.000391694 0.010855628 -0.000957594 0.000360402 -0.004856784 0.003760721 -0.000500185 0.004839342 -0.003735206 -0.000498657 -0.006875372 -0.002283239 -0.004977506 0.001021548 -0.003209741 -0.000337925 0.006844042 0.002290395 -0.004981133 -0.001020023 0.003212231 -0.000345141 -0.000361605 0.003804601 0.004458550 0.000363399 -0.003806611 0.004446759 0.164702334 0.046502442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1589.00066575122 -1589.00069649292 -0.000030741698 -1589.00069154638 0.000004946538 -1589.00069711015 -0.000005563769 -1589.00069728981 -0.000000179658 -1589.00069732278 -0.000000032965 -1589.00069733636 -0.000000013588 -1589.00069733672 -0.000000000355 -1589.00069733677 -0.000000000055 -1589.00069733683 -0.000000000055 -1589.00069733679 0.000000000036 -1589.00069733678 0.000000000007 -1589.00069734 12 1.583467185246e+03 -6.581941525029e+03 1.993090046464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 402653184 MDV= 230869035 LenX= 230869035 LenY= 230831730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|24 H 1S|2S 0.74107 1.22732 0.97822 1.00474 1.16033 0.55159 1.79814 1.79659 1.79503 0.20893 0.20780 0.21022 0.71447 0.70852 0.66100 0.49497 0.26673 0.48330 0.74107 1.22732 0.97823 1.00474 1.16033 0.55161 1.79814 1.79659 1.79503 0.20893 0.20780 0.21022 0.71447 0.70852 0.66100 0.49498 0.26674 0.48328 1.13266 0.85918 0.96629 0.95938 1.07215 1.32934 0.93349 0.36886 0.57213 0.36238 1.13266 0.85918 0.96629 0.95938 1.07217 1.32931 0.93350 0.36888 0.57211 0.36240 1.13289 0.85884 0.98567 1.01214 1.22373 0.87533 1.15666 0.48667 0.30853 0.45058 1.13285 0.85890 0.97977 1.01243 1.16281 0.95488 1.14797 0.46830 0.34584 0.45882 1.13289 0.85884 0.98567 1.01214 1.22372 0.87535 1.15665 0.48667 0.30854 0.45058 1.13285 0.85890 0.97977 1.01244 1.16284 0.95486 1.14794 0.46830 0.34582 0.45880 1.15902 0.83139 0.81176 0.76600 1.00551 0.94890 1.20485 0.24464 0.19241 0.53226 1.15902 0.83139 0.81175 0.76600 1.00547 0.94890 1.20488 0.24460 0.19243 0.53229 1.17435 0.81388 0.73876 0.64569 0.75640 0.93683 0.90063 -0.04912 0.11764 0.27034 1.17435 0.81388 0.73876 0.64569 0.75640 0.93683 0.90063 -0.04913 0.11767 0.27034 1.17435 0.81403 0.76369 0.29943 0.90541 0.86348 0.81076 -0.26639 -0.15903 0.16870 1.17435 0.81403 0.76369 0.29943 0.90541 0.86348 0.81075 -0.26642 -0.15905 0.16870 1.17428 0.81407 0.74613 0.56258 0.89712 0.94198 0.80206 0.02005 0.21396 0.23118 1.17428 0.81407 0.74613 0.56258 0.89712 0.94197 0.80206 0.02004 0.21397 0.23119 0.50404 0.21075 0.50404 0.21075 0.47199 0.16148 0.49287 0.18515 0.47199 0.16149 0.49287 0.18515 0.47309 0.14220 0.47309 0.14220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S O O O O O O N N C C C C C C H H H H H H H H 0.991029 0.991001 -0.555872 -0.555880 -0.491027 -0.522573 -0.491041 -0.522540 -0.696731 -0.696730 -0.305410 -0.305423 0.625557 0.625613 -0.403404 -0.403411 0.285210 0.285210 0.366537 0.321978 0.366519 0.321984 0.384702 0.384701 0.00000 1.08053324e-04 -2.29068520e-04 8.79074522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 -0.0006 2.2344 2.2344 -120.1014 -96.2287 -114.0846 7.7343 0.0046 0.0051 -9.9632 13.9096 -3.9464 7.7343 0.0046 0.0051 0.0103 -0.0012 -18.4073 0.0062 -0.0147 104.1989 -0.0095 -0.0078 -3.1479 -14.9116 -4942.6578 -875.7236 -411.3263 62.6090 -0.0050 238.4451 0.0174 -0.0448 -0.0635 -1135.6755 -800.6496 -278.9495 -0.0231 0.0394 6.4847 0 -1589.0006973 2.475E-9 8.079E-5 -7.4073768,10.3414141,-2.9340373,5.750226,0.0034372,0.0038 C01 [X(C6H8N2O6S2)] 0.0001081 -0.0002291 0.8790745 @ 0.000257261 -0.000197845 0.000088418 -0.000259524 0.000186722 0.000085880 0.000028812 -0.000016704 0.000083583 -0.000026906 0.000019430 0.000085131 -0.000071954 0.000212734 -0.000101771 -0.000019731 -0.000010089 -0.000025514 0.000070187 -0.000211771 -0.000102830 0.000024577 0.000013041 -0.000015663 0.000085037 -0.000036400 -0.000004014 -0.000087071 0.000032527 0.000005565 -0.000166345 0.000032804 0.000001549 0.000164446 -0.000039951 -0.000002318 -0.000002604 -0.000052280 -0.000043419 0.000008080 0.000059543 -0.000030737 0.000023486 0.000021292 0.000007652 -0.000020494 -0.000016200 0.000005553 -0.000017744 -0.000014328 0.000008106 0.000018401 0.000014265 0.000008192 -0.000085607 0.000047236 0.000009064 0.000011940 0.000003213 0.000000153 0.000075948 -0.000042284 -0.000010583 -0.000010198 -0.000005377 -0.000001512 -0.000029965 0.000001182 -0.000025827 0.000029965 -0.000000758 -0.000024661 260.2039999999999 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,12)(10,11,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,13.1,14.1/rA:24SSOOO1O1O1O1NNC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1;s2;s9s11;s10s12;s11s14;s12s13;s15;s16;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000081557 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H8N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2039999999999 0 1 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,12)(10,11,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,13.1,14.1/rA:24SSOOO1O1O1O1NNC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1;s2;s9s11;s10s12;s11s14;s12s13;s15;s16;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17848.inp" -scrdir="/scratch/" chk=000081557-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 000081557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000316 0.000083 0.040984 0.011667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.827209e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1416.3835801080 192 440 192 69 69 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2039999999999 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,12)(10,11,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,13.1,14.1/rA:24SSOOO1O1O1O1NNC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1;s2;s9s11;s10s12;s11s14;s12s13;s15;s16;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.442185 0.000000 1.858013 6.852468 0.000000 6.852606 1.858014 6.753918 0.000000 1.614798 7.155418 2.824733 7.656890 0.000000 1.628708 7.234001 2.819291 7.765715 2.805651 0.000000 7.155418 1.614802 7.656760 2.824713 8.062793 7.627507 0.000000 7.233898 1.628701 7.765518 2.819354 7.627395 8.189896 2.805634 0.000000 3.183248 5.195494 3.782086 5.700604 4.688214 2.841941 5.218716 6.502770 0.000000 5.195497 3.183189 5.700283 3.781796 5.218793 6.502919 4.688236 2.841942 5.719066 0.000000 1.862162 4.582486 2.776269 5.108601 2.867289 2.873754 5.331891 5.436167 2.487500 3.725526 0.000000 4.582482 1.862160 5.108423 2.776288 5.331903 5.436271 2.867303 2.873707 3.725514 2.487484 2.723666 0.000000 2.862761 4.115128 3.546806 4.691364 4.154936 3.219553 4.473872 5.298058 1.382057 4.337412 1.430331 2.455919 0.000000 4.115119 2.862746 4.691149 3.546789 4.473893 5.298161 4.154947 3.219497 4.337406 1.382060 2.455918 1.430327 2.955561 0.000000 2.756039 4.140062 3.492516 4.686083 3.073025 4.077264 5.239512 4.629167 3.785105 2.450434 1.400319 2.392479 2.513292 1.423556 0.000000 4.140069 2.756049 4.685985 3.492656 5.239517 4.629257 3.073018 4.077192 2.450417 3.785101 2.392482 1.400322 1.423555 2.513293 2.819727 0.000000 2.807620 5.042905 3.527864 5.514875 2.541265 4.311940 6.243420 5.291350 4.645033 2.706694 2.158337 3.405922 3.482874 2.187583 1.095818 3.914481 0.000000 5.042915 2.807640 5.514826 3.528058 6.243415 5.291429 2.541239 4.311870 2.706665 4.645024 3.405924 2.158340 2.187581 3.482873 3.914479 1.095817 5.009585 0.000000 2.755931 6.125664 3.457596 6.622503 4.281088 1.986609 6.212094 7.354194 1.024884 6.292318 2.720652 4.541572 2.091478 4.929571 4.114075 3.370529 4.796193 3.720768 0.000000 4.196347 5.231216 4.669153 5.720208 5.701840 3.730841 4.958668 6.658303 1.015995 6.287389 3.393945 4.049810 2.084345 4.922652 4.595386 2.658471 5.531061 2.482820 1.765678 0.000000 6.125719 2.755751 6.622063 3.456773 6.212278 7.354453 4.281113 1.986677 6.292332 1.024889 4.541619 2.720614 4.929596 2.091489 3.370582 4.114066 3.720850 4.796166 6.964514 6.737312 0.000000 5.231249 4.196290 5.719889 4.668872 4.958793 6.658484 5.701864 3.730824 6.287422 1.015996 4.049851 3.393942 4.922684 2.084361 2.658517 4.595400 2.482882 5.531068 6.737347 6.958340 1.765696 0.000000 2.362740 7.853295 1.002149 7.733792 3.036549 3.024425 8.642958 8.745133 4.505812 6.590547 3.674354 6.099406 4.444730 5.634318 4.377812 5.648087 4.263451 6.450363 4.004281 5.375614 7.538904 6.522712 0.000000 7.853421 2.362737 7.733792 1.002149 8.643144 8.745251 3.036314 3.024707 6.590680 4.505771 6.099561 3.674368 5.634409 4.444833 5.648261 4.377811 6.450542 4.263410 7.539169 6.522789 4.003736 5.375598 8.707358 0.000000 C6H8N2O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2039999999999 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,12)(10,11,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,13.1,14.1/rA:24SSOOO1O1O1O1NNC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1;s2;s9s11;s10s12;s11s14;s12s13;s15;s16;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9040642 0.2222334 0.1975751 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= 7260 NPrTT= 36404 LenC2= 6291 LenP2D= 20025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.68D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 183 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1588.00428687919 -1588.26632787410 -0.262040994919 -1587.64339675205 0.622931122050 -1587.21418756812 0.429209183935 -1587.21430656718 -0.000118999063 -1587.66371994370 -0.449413376516 -1587.10858031533 0.555139628370 -1584.82379051948 2.284789795844 -1588.82702964854 -4.003239129054 -1588.96537276405 -0.138343115511 -1588.98287362405 -0.017500860004 -1588.99846774223 -0.015594118175 -1589.00055967491 -0.002091932678 -1589.00064924684 -0.000089571931 -1589.00066010085 -0.000010854014 -1589.00067731126 -0.000017210410 -1589.00067897642 -0.000001665163 -1589.00067893217 0.000000044250 -1589.00067927603 -0.000000343857 -1589.00067930857 -0.000000032538 -1589.00067931163 -0.000000003058 -1589.00067931210 -0.000000000473 -1589.00067931214 -0.000000000038 -1589.00067931214 0.000000000002 -1589.00067931218 -0.000000000040 -1589.00067931 25 1.583467176416e+03 -6.581941403395e+03 1.993089967559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 402653184 MDV= 230868723 LenX= 230868723 LenY= 230831418 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= 18528 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254458. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.13D-14 1.33D-09 XBig12= 8.38D+02 1.78D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.13D-14 1.33D-09 XBig12= 4.09D+02 3.18D+00. 72 vectors produced by pass 2 Test12= 1.13D-14 1.33D-09 XBig12= 1.44D+00 1.72D-01. 72 vectors produced by pass 3 Test12= 1.13D-14 1.33D-09 XBig12= 1.69D-03 4.73D-03. 67 vectors produced by pass 4 Test12= 1.13D-14 1.33D-09 XBig12= 5.16D-07 8.20D-05. 15 vectors produced by pass 5 Test12= 1.13D-14 1.33D-09 XBig12= 4.25D-11 7.59D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.33D-09 XBig12= 1.83D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 373 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.916 0.135 171.805 0.005 0.008 97.455 420.811 -4.105 538.910 0.015 0.020 243.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1242.200S 2017-06-13T08:15:10.000+02:00 -88.33941 -88.33941 -18.81701 -18.81701 -18.80261 -18.80261 -18.80210 -18.80210 -14.03294 -14.03293 -10.00331 -10.00329 -9.98864 -9.98862 -9.95555 -9.95552 -7.92977 -7.92975 -5.94940 -5.94940 -5.94833 -5.94833 -5.94697 -5.94697 -1.02123 -1.02112 -0.93304 -0.93303 -0.91920 -0.91915 -0.88497 -0.87158 -0.80673 -0.76396 -0.70445 -0.69722 -0.64044 -0.61070 -0.58278 -0.53114 -0.52897 -0.50881 -0.49944 -0.49692 -0.47733 -0.47633 -0.44707 -0.43886 -0.43341 -0.42582 -0.41573 -0.39852 -0.38958 -0.38375 -0.37407 -0.34715 -0.30270 -0.30188 -0.29665 -0.29225 -0.28920 -0.28289 -0.27756 -0.27601 -0.27452 -0.26548 -0.26428 -0.26259 -0.18978 -0.14059 -0.13424 -0.10942 -0.07461 -0.05993 -0.04440 -0.02474 -0.01609 -0.01116 -0.00697 0.03685 0.03766 0.04637 0.05985 0.07192 0.10867 0.11638 0.13939 0.14987 0.17925 0.19585 0.20783 0.21295 0.23030 0.24480 0.26917 0.29222 0.30595 0.31469 0.31986 0.33235 0.34470 0.34866 0.35105 0.36346 0.37703 0.38316 0.38347 0.40178 0.40777 0.41684 0.43293 0.44134 0.46191 0.47773 0.48232 0.51873 0.52516 0.53059 0.53870 0.57754 0.57809 0.58338 0.58478 0.58710 0.60533 0.61542 0.62338 0.62426 0.65255 0.66472 0.71062 0.71256 0.73868 0.74944 0.76051 0.77296 0.77835 0.79866 0.80094 0.80771 0.81599 0.81732 0.82114 0.85019 0.85319 0.87659 0.88908 0.93763 0.96723 0.98976 0.99280 1.01342 1.03305 1.05720 1.06494 1.08609 1.14859 1.20591 1.27332 1.29713 1.32721 1.33947 1.37188 1.37680 1.42338 1.46174 1.56934 1.59749 4.98837 5.00092 5.03418 5.04060 5.06315 5.08303 7.24392 7.35215 22.23710 22.50756 22.56476 22.63081 22.66102 22.74279 31.46815 31.48605 41.34189 41.34328 41.38867 41.40501 41.43351 41.43948 191.46793 191.59443 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S O O O O O O N N C C C C C C H H H H H H H H 0.991038 0.991011 -0.555877 -0.555885 -0.491036 -0.522558 -0.491050 -0.522525 -0.696692 -0.696691 -0.305134 -0.305148 0.625556 0.625613 -0.403758 -0.403765 0.285250 0.285250 0.366532 0.321973 0.366515 0.321979 0.384700 0.384700 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S O O O O O O N N C C C C C C 0.991038 0.991011 -0.171177 -0.171186 -0.491036 -0.522558 -0.491050 -0.522525 -0.008187 -0.008196 -0.305134 -0.305148 0.625556 0.625613 -0.118507 -0.118515 0.00000 1.20025919e-04 -2.23019739e-04 8.79072595e-01 2.28916178e+02 1.35174677e-01 1.71805094e+02 4.61074541e-03 8.04473321e-03 9.74546063e+01 -3.7202 -0.0016 0.0008 0.0018 1.7302 8.8082 33.6509 50.2461 51.6867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6190 50.2313 51.6836 116.7491 127.0859 130.6224 169.8105 171.8482 174.6607 199.9208 224.9522 244.0822 262.0699 263.1965 288.8099 315.8164 323.6252 327.3675 329.0608 352.5286 384.2040 404.9526 410.2839 424.1846 455.2376 466.6282 477.3430 535.3435 544.5245 550.9506 632.4603 638.1166 668.8797 689.4572 739.9436 795.2710 818.8388 820.2404 885.9094 890.9906 905.4857 947.8450 952.6350 1009.8879 1042.4421 1044.9488 1062.8431 1100.8517 1252.6124 1275.7533 1363.1761 1378.8150 1445.3319 1528.8711 1532.1765 1635.2740 1641.1196 1673.5529 3142.0523 3144.0396 3439.2214 3442.9982 3473.0878 3473.2210 3660.5065 3660.5654 8.9579 5.8373 8.6835 7.5176 8.4422 4.8936 7.4342 1.9516 1.6759 4.6288 7.0783 5.8253 2.7252 2.8577 6.7813 8.2623 8.2728 8.3909 11.1350 4.3660 1.6569 3.8585 1.3921 2.4951 3.2926 6.7330 7.1086 5.4390 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