Gaussian 09 GINC-KIMIK2076 CBGUSER 000235521 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.16279999999995 0 1 AuxInfo=1/0/N:11,13,9,12,8,7,10,6,5,4,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s7;s5s8;s7;s9s10;s4;s8;s9;s11;s11;s11;s4;s12;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20258.inp" -scrdir="/scratch/" chk=000235521.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235521 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 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 13 2 3 4 6 13 19 10 24 25 7 8 9 11 10 14 12 15 12 16 17 18 20 21 22 23 1.4529 1.4529 1.7266 1.7306 1.4819 1.028 1.4239 1.0116 1.0127 1.3985 1.4002 1.4136 1.4894 1.4033 1.0966 1.3866 1.0901 1.4162 1.0966 1.1026 1.1093 1.0894 1.1056 1.105 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 13 10 10 24 1 1 7 6 6 9 6 6 10 7 7 12 5 5 8 7 7 7 16 16 17 9 9 10 4 4 4 21 21 22 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 3 4 6 4 6 6 13 19 19 24 25 25 7 8 8 9 11 11 10 14 14 12 15 15 8 12 12 16 17 18 17 18 18 10 20 20 21 22 23 22 23 23 118.8936 108.5059 108.6868 104.2071 111.3704 104.0391 115.6653 116.0968 111.6197 114.9478 114.9191 110.7198 122.0685 117.0144 120.916 118.6788 121.8708 119.4499 120.0482 119.8397 120.112 121.0515 119.3227 119.6257 120.3918 119.9894 119.4221 113.2386 111.2857 112.0059 107.0534 106.499 106.3416 119.8832 120.1601 119.954 113.6348 109.6811 110.1149 108.0031 108.2124 106.9553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 6 6 2 2 3 3 4 4 1 1 1 19 19 19 24 24 25 25 1 1 8 8 1 1 7 7 6 6 11 11 6 6 6 9 9 9 6 6 14 14 7 7 15 15 5 5 8 8 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 13 19 13 19 13 19 7 8 7 8 7 8 21 22 23 21 22 23 8 12 8 12 9 11 9 11 10 14 10 14 12 15 12 15 16 17 18 16 17 18 5 12 5 12 10 20 10 20 9 20 9 20 -30.4565 103.2173 -158.071 -24.3973 85.1357 -141.1905 -175.5713 4.0358 -42.7213 136.8858 68.964 -111.429 55.6667 -65.3189 177.2401 -80.0105 159.0039 41.5629 -155.8761 29.2498 -25.6061 159.5198 179.7541 -0.5027 0.1621 179.9053 -179.6926 0.3006 -0.0807 179.9125 -0.1533 179.7826 -179.9028 0.0331 169.5221 -69.8265 49.0645 -10.7367 109.9148 -131.1943 -174.9165 -0.0135 5.0903 179.9933 0.0621 179.463 -179.8736 -0.4727 174.9462 -4.456 0.0223 -179.3798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5333 LenP2D= 17826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.13D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00490 0.00941 0.01004 0.01308 0.01371 0.01552 0.01799 0.01902 0.01965 0.02005 0.02057 0.02079 0.02090 0.02105 0.02160 0.06896 0.07300 0.07377 0.07632 0.09483 0.10650 0.10740 0.12110 0.13110 0.15807 0.15920 0.15999 0.16000 0.16001 0.16005 0.16014 0.16014 0.16061 0.16219 0.16913 0.18873 0.22421 0.22712 0.23825 0.24087 0.24981 0.25038 0.25733 0.26186 0.28141 0.32679 0.33041 0.33140 0.33389 0.33435 0.33836 0.34066 0.34120 0.34813 0.34838 0.35238 0.40910 0.41021 0.41856 0.43537 0.44347 0.44852 0.45605 0.45870 0.46774 0.49801 0.60002 0.94583 RFO step: Lambda=-1.45820205D-07. 1 2 3 0.00172818 0.00000437 0.00000000 0.00000495 0.00000260 0.00000260 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.09293 3.07823 3.56274 3.58480 2.81087 1.96521 2.63373 1.91912 1.91936 2.67076 2.64835 2.68678 2.86380 2.68927 2.07154 2.66094 2.07164 2.69312 2.08405 2.08868 2.08697 2.07245 2.09320 2.08388 2.08820 2.09368 1.92796 1.86705 1.81525 1.95985 1.77359 1.96108 1.79066 1.97026 2.10821 2.10960 2.06378 2.10227 1.98462 2.19577 1.98775 2.17282 2.12261 2.07065 2.08396 2.12852 2.14491 2.06109 2.07718 2.10697 2.11908 2.05714 1.92678 1.93340 1.94229 1.89796 1.89896 1.86269 2.11009 2.08684 2.08625 1.99616 1.90609 1.86661 1.90131 1.90787 1.88257 -0.46082 1.66017 -2.72929 -0.60829 1.51588 -2.64631 -3.11530 -0.00639 -0.78380 2.32511 1.14600 -2.02828 0.95645 -1.17903 3.07132 -1.05845 3.08926 1.05642 -3.11590 0.02726 -0.03610 3.10706 3.11629 -0.02733 0.01160 -3.13202 -3.11543 0.01478 -0.00858 3.12163 -0.00623 3.13750 3.13733 -0.00213 -3.10809 -1.00472 1.06458 0.03132 2.13470 -2.07919 -3.14045 -0.00038 0.01283 -3.13028 -0.00167 -3.13852 3.13777 0.00091 -3.13798 -0.00112 0.00514 -3.14119 0.00005 0.00004 -0.00019 -0.00006 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00016 0.00015 -0.00110 0.00031 0.00058 0.00005 0.00011 0.00009 0.00008 -0.00006 0.00005 0.00011 -0.00015 0.00000 -0.00002 -0.00004 0.00000 0.00003 0.00003 -0.00001 0.00006 0.00003 -0.00005 -0.00005 -0.00009 0.00000 0.00017 -0.00005 -0.00022 -0.00004 0.00018 0.00042 0.00020 -0.00008 0.00004 0.00008 0.00000 -0.00011 -0.00003 0.00013 -0.00010 0.00008 0.00002 -0.00007 -0.00001 0.00008 0.00000 -0.00006 0.00006 0.00008 -0.00007 -0.00001 0.00000 0.00022 0.00003 -0.00001 -0.00010 -0.00014 0.00004 0.00007 -0.00011 -0.00033 -0.00003 -0.00025 0.00012 0.00028 0.00025 -0.00049 -0.00024 -0.00045 -0.00020 -0.00039 -0.00014 0.00019 -0.00007 0.00010 -0.00015 -0.00007 -0.00032 -0.00051 -0.00040 -0.00054 -0.00099 -0.00089 -0.00103 -0.00148 -0.00169 0.00174 0.00152 -0.00020 0.00022 0.00009 0.00051 0.00021 0.00023 -0.00006 -0.00005 -0.00003 -0.00010 -0.00044 -0.00050 0.00348 0.00360 0.00359 0.00393 0.00406 0.00404 -0.00023 -0.00003 -0.00025 -0.00004 -0.00005 0.00002 0.00002 0.00009 0.00028 0.00021 0.00008 0.00001 -0.00002 -0.00003 -0.00056 -0.00018 -0.00035 -0.00010 -0.00017 -0.00009 -0.00009 0.00004 -0.00001 -0.00006 0.00012 -0.00005 0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00008 -0.00007 -0.00007 0.00010 -0.00008 0.00002 0.00003 0.00033 0.00014 -0.00001 -0.00001 0.00007 0.00006 0.00002 -0.00008 0.00006 -0.00002 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00003 -0.00003 -0.00001 -0.00008 0.00000 0.00002 0.00011 -0.00004 -0.00003 0.00007 0.00001 -0.00012 0.00008 0.00005 0.00002 -0.00004 -0.00051 -0.00012 -0.00064 -0.00025 -0.00060 -0.00021 0.00015 0.00011 0.00014 0.00011 0.00025 0.00021 0.00046 0.00047 0.00054 -0.00008 -0.00006 0.00001 -0.00053 -0.00101 0.00055 0.00007 -0.00017 0.00000 -0.00013 0.00004 0.00012 -0.00001 0.00008 -0.00005 0.00004 0.00010 -0.00012 -0.00006 0.00161 0.00158 0.00166 0.00178 0.00176 0.00184 -0.00042 0.00005 -0.00028 0.00019 0.00008 0.00007 0.00003 0.00001 0.00034 0.00036 -0.00013 -0.00011 0.00014 0.00012 -0.00166 0.00013 0.00023 -0.00005 -0.00006 0.00000 0.00000 -0.00002 0.00004 0.00006 -0.00003 -0.00005 0.00001 -0.00003 0.00001 0.00006 0.00002 -0.00003 0.00004 0.00001 -0.00004 -0.00003 -0.00007 0.00008 0.00010 -0.00012 -0.00011 -0.00012 0.00020 0.00046 0.00053 0.00006 0.00005 0.00008 0.00009 -0.00005 0.00000 0.00005 -0.00003 0.00005 -0.00002 -0.00003 -0.00005 0.00008 0.00000 -0.00006 0.00006 0.00003 -0.00005 0.00002 -0.00004 0.00022 -0.00006 -0.00001 -0.00008 -0.00003 0.00000 0.00004 -0.00004 -0.00032 -0.00015 -0.00018 0.00017 0.00030 0.00020 -0.00100 -0.00036 -0.00109 -0.00045 -0.00099 -0.00036 0.00034 0.00004 0.00025 -0.00005 0.00018 -0.00011 -0.00005 0.00007 0.00001 -0.00107 -0.00095 -0.00101 -0.00201 -0.00271 0.00229 0.00159 -0.00037 0.00022 -0.00004 0.00055 0.00033 0.00022 0.00002 -0.00010 0.00001 0.00000 -0.00056 -0.00056 0.00508 0.00519 0.00525 0.00571 0.00581 0.00588 -0.00065 0.00003 -0.00053 0.00015 0.00004 0.00009 0.00004 0.00010 0.00063 0.00057 -0.00005 -0.00011 3.09307 3.07835 3.56108 3.58493 2.81110 1.96516 2.63367 1.91911 1.91935 2.67075 2.64839 2.68684 2.86377 2.68921 2.07155 2.66091 2.07165 2.69318 2.08406 2.08865 2.08701 2.07246 2.09316 2.08385 2.08813 2.09376 1.92806 1.86693 1.81514 1.95973 1.77379 1.96153 1.79119 1.97032 2.10826 2.10968 2.06386 2.10221 1.98462 2.19582 1.98772 2.17287 2.12259 2.07062 2.08391 2.12860 2.14491 2.06103 2.07724 2.10700 2.11903 2.05716 1.92674 1.93362 1.94223 1.89794 1.89888 1.86266 2.11009 2.08688 2.08620 1.99584 1.90594 1.86643 1.90148 1.90817 1.88278 -0.46182 1.65981 -2.73037 -0.60874 1.51489 -2.64666 -3.11496 -0.00635 -0.78355 2.32506 1.14618 -2.02839 0.95640 -1.17896 3.07132 -1.05952 3.08831 1.05540 -3.11791 0.02455 -0.03381 3.10865 3.11592 -0.02711 0.01157 -3.13147 -3.11509 0.01500 -0.00856 3.12153 -0.00622 3.13750 3.13677 -0.00269 -3.10301 -0.99953 1.06983 0.03703 2.14051 -2.07331 -3.14110 -0.00035 0.01230 -3.13013 -0.00163 -3.13843 3.13781 0.00101 -3.13735 -0.00055 0.00509 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000021 0.009508 0.001728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.572025e-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 R25 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 13 2 3 4 6 13 19 10 24 25 7 8 9 11 10 14 12 15 12 16 17 18 20 21 22 23 1.6367 1.6289 1.8853 1.897 1.4874 1.0399 1.3937 1.0156 1.0157 1.4133 1.4014 1.4218 1.5155 1.4231 1.0962 1.4081 1.0963 1.4251 1.1028 1.1053 1.1044 1.0967 1.1077 1.1027 1.105 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 13 10 10 24 1 1 7 6 6 9 6 6 10 7 7 12 5 5 8 7 7 7 16 16 17 9 9 10 4 4 4 21 21 22 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 3 4 6 4 6 6 13 19 19 24 25 25 7 8 8 9 11 11 10 14 14 12 15 15 8 12 12 16 17 18 17 18 18 10 20 20 21 22 23 22 23 23 119.9591 110.4638 106.9742 104.0063 112.2912 101.619 112.3615 102.597 112.8877 120.7917 120.871 118.2458 120.451 113.7106 125.8086 113.8898 124.4932 121.6169 118.6394 119.4021 121.9551 122.8945 118.0918 119.0136 120.7203 121.4141 117.8655 110.3962 110.7758 111.2848 108.7449 108.8024 106.7245 120.8991 119.5673 119.5331 114.3714 109.211 106.9486 108.9372 109.3129 107.8635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 6 6 2 2 3 3 4 4 1 1 1 19 19 19 24 24 25 25 1 1 8 8 1 1 7 7 6 6 11 11 6 6 6 9 9 9 6 6 14 14 7 7 15 15 5 5 8 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 13 19 13 19 13 19 7 8 7 8 7 8 21 22 23 21 22 23 8 12 8 12 9 11 9 11 10 14 10 14 12 15 12 15 16 17 18 16 17 18 5 12 5 12 10 20 10 20 9 20 9 -26.4031 95.121 -156.3767 -34.8526 86.8536 -151.6223 -178.4933 -0.3662 -44.9083 133.2189 65.661 -116.2118 54.8006 -67.5532 175.9736 -60.6448 177.0014 60.5282 -178.5281 1.5619 -2.0684 178.0215 178.5504 -1.5659 0.6649 -179.4514 -178.5008 0.8468 -0.4917 178.856 -0.357 179.7656 179.7556 -0.1219 -178.0806 -57.5661 60.9961 1.7945 122.309 -119.1288 -179.9347 -0.0216 0.7351 -179.3517 -0.0955 -179.8241 179.7809 0.0523 -179.793 -0.0643 0.2945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:11,13,9,12,8,7,10,6,5,4,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s7;s5s8;s7;s9s10;s4;s8;s9;s11;s11;s11;s4;s12;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452860 0.000000 1.452876 2.502297 0.000000 1.726625 2.585435 2.514642 0.000000 5.122181 5.039608 6.190226 5.980271 0.000000 1.730574 2.591681 2.634036 2.725037 3.731330 0.000000 2.742377 3.896940 3.145494 3.338928 4.242637 1.398503 0.000000 2.675183 2.836473 3.773236 3.694194 2.453325 1.400177 2.434835 0.000000 4.037352 5.004890 4.508237 4.607302 3.723745 2.418967 1.413571 2.796530 0.000000 3.992988 4.234659 4.964187 4.870275 1.423940 2.428495 2.821426 1.403326 2.425959 0.000000 3.110303 4.517134 2.952161 3.333175 5.731344 2.524629 1.489407 3.810072 2.507347 4.310596 0.000000 4.529690 5.147228 5.258318 5.242828 2.459523 2.800223 2.437831 2.434668 1.386634 1.416221 3.789529 0.000000 2.719135 2.918262 3.831957 1.481907 5.932000 3.463650 4.263644 3.972176 5.313162 5.083755 4.555849 5.664699 0.000000 2.794970 2.371216 4.010060 3.861122 2.690155 2.165859 3.424248 1.096581 3.893101 2.171609 4.688927 3.432192 3.890341 0.000000 4.907677 5.991674 5.188093 5.328395 4.601686 3.405512 2.166937 3.886580 1.090054 3.413993 2.702004 2.146006 6.106636 4.983147 0.000000 4.192416 5.584064 3.921566 4.379841 6.233851 3.443535 2.170222 4.600743 2.634857 4.836647 1.096641 4.017427 5.563944 5.566709 2.370990 0.000000 3.185315 4.601806 3.170854 2.811535 6.204365 2.920863 2.150931 4.219930 3.180078 4.824979 1.102641 4.395397 3.975723 5.006194 3.365709 1.768521 0.000000 2.899778 4.296354 2.243605 3.390044 6.257204 2.802788 2.164946 4.146909 3.316739 4.846354 1.109284 4.503597 4.785439 4.884785 3.578677 1.767510 1.770487 0.000000 2.366342 3.209596 2.626015 1.027993 6.985540 3.583206 4.031935 4.655355 5.359196 5.839783 3.669007 6.130316 2.091743 4.809471 5.972625 4.650811 3.023439 3.538238 0.000000 5.618950 6.199373 6.321403 6.284553 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.32465 -18.74446 -18.73996 -14.01614 -14.01297 -9.96112 -9.93675 -9.92812 -9.92710 -9.91978 -9.91680 -9.91543 -9.88041 -7.92581 -5.94555 -5.94293 -5.94122 -1.08489 -0.95863 -0.85648 -0.84326 -0.80035 -0.72787 -0.70502 -0.65647 -0.62833 -0.60608 -0.56216 -0.54581 -0.51125 -0.48135 -0.46566 -0.44577 -0.43074 -0.42281 -0.41465 -0.39385 -0.39028 -0.38384 -0.37415 -0.35851 -0.34774 -0.34429 -0.32708 -0.32543 -0.28361 -0.27666 -0.26326 -0.25564 -0.25129 -0.24340 -0.21225 -0.18850 -0.06900 -0.03643 0.00893 0.04777 0.05160 0.06317 0.07287 0.08007 0.09993 0.10254 0.11512 0.12492 0.12752 0.13777 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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|24 H 1S|2S|25 H 1S|2S 0.74090 1.22757 0.97502 1.00611 1.15106 0.40343 1.80056 1.80053 1.79821 0.20798 0.20709 0.20892 0.76056 0.76031 0.72347 0.45873 0.22567 0.43516 1.13251 0.85907 0.95531 1.01752 1.24676 0.96864 1.20040 0.46659 0.26745 0.44511 1.13252 0.85908 0.95459 1.02516 1.17572 1.12540 1.11312 0.42840 0.38305 0.37786 1.15937 0.83098 0.82761 0.79377 1.03465 1.09012 0.93136 0.33283 0.37035 0.20731 1.15923 0.83113 0.83064 0.79516 0.95615 0.96357 1.18857 0.17027 0.19129 0.54627 1.17419 0.81377 0.74314 0.56335 0.85334 0.95532 0.87577 -0.06135 0.08329 0.23900 1.17434 0.81393 0.75752 0.35320 0.92150 0.90417 0.77395 -0.14182 -0.22804 0.15501 1.17427 0.81402 0.74350 0.56629 0.90420 0.94873 0.79653 0.00010 0.24863 0.24234 1.17438 0.81402 0.75549 0.52877 0.91324 0.94302 0.76853 0.04806 0.19828 0.24348 1.17441 0.81407 0.76730 0.32435 0.89279 0.88193 0.79361 -0.12400 -0.13170 0.17809 1.17412 0.81429 0.71826 0.74026 0.92325 0.89198 0.94651 0.20933 0.18439 0.24907 1.17433 0.81408 0.75092 0.53051 0.94101 0.90879 0.78832 0.18162 0.05546 0.24326 1.17425 0.81449 0.73199 0.68326 0.95909 0.86411 0.85998 0.23214 0.13306 0.13884 0.50668 0.20320 0.51776 0.23648 0.51476 0.26302 0.50615 0.23766 0.49933 0.21371 0.48607 0.17411 0.51735 0.24681 0.50876 0.23771 0.51151 0.24148 0.50930 0.26049 0.50537 0.20652 0.50427 0.20403 -3.7426 0.2957 2.7499 4.6536 -70.6061 -81.7046 -90.0549 3.8458 14.8306 0.8972 10.1824 -0.9161 -9.2663 3.8458 14.8306 0.8972 -76.0143 8.8515 -4.8071 -35.8744 -10.3135 13.7577 -2.5229 -5.8840 -3.9158 -16.3670 -1703.9831 -908.1676 -435.5084 77.8874 104.1271 65.2322 35.1065 8.8927 19.7889 -476.9372 -443.1749 -246.9230 45.4635 23.4153 -5.3484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:11,13,9,12,8,7,10,6,5,4,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s7;s5s8;s7;s9s10;s4;s8;s9;s11;s11;s11;s4;s12;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636706 0.000000 1.628931 2.827545 0.000000 1.885323 2.896701 2.773883 0.000000 5.214303 5.081799 6.387805 6.212662 0.000000 1.896996 2.844337 2.931933 2.931494 3.711301 0.000000 2.883322 4.159667 3.405175 3.463813 4.305969 1.413308 0.000000 2.775019 2.951902 4.005430 3.900897 2.448276 1.401446 2.505831 0.000000 4.161741 5.210407 4.756383 4.736514 3.743340 2.376225 1.421782 2.813842 0.000000 4.124988 4.358946 5.224063 5.090801 1.393710 2.429212 2.912262 1.423099 2.464717 0.000000 3.256158 4.824688 3.199043 3.405250 5.821322 2.592277 1.515457 3.904877 2.564599 4.427635 0.000000 4.654585 5.304535 5.509448 5.412872 2.458449 2.761074 2.485720 2.439692 1.408108 1.425138 3.873148 0.000000 2.810827 3.099379 4.058425 1.487449 6.177132 3.618258 4.362449 4.152516 5.414978 5.281001 4.614591 5.809614 0.000000 2.813322 2.356684 4.157557 4.039170 2.728480 2.161982 3.473917 1.096214 3.908864 2.208663 4.754032 3.452751 4.066621 0.000000 5.044339 6.220271 5.440382 5.445564 4.619608 3.377353 2.165908 3.910016 1.096266 3.449201 2.751529 2.163787 6.198467 5.005122 0.000000 4.352210 5.900529 4.232126 4.385826 6.282313 3.481825 2.162815 4.668567 2.651306 4.914281 1.102829 4.058460 5.525736 5.616424 2.375285 0.000000 3.145274 4.728754 3.222650 2.690157 6.306520 2.909676 2.169459 4.251616 3.302885 4.935465 1.105283 4.525538 3.895413 4.979241 3.537134 1.794800 0.000000 3.174571 4.751835 2.585621 3.647471 6.307923 2.938357 2.175161 4.270096 3.289749 4.938311 1.104376 4.516377 5.020066 5.000294 3.510679 1.794707 1.773083 0.000000 2.343314 3.296201 2.679041 1.039944 7.153939 3.744605 4.198976 4.779255 5.550219 6.020688 3.847738 6.321351 2.120665 4.850232 6.192620 4.812518 3.072589 3.859692 0.000000 5.751173 6.356081 6.572008 6.459621 2.702414 3.857638 3.466817 3.437405 2.170145 2.185083 4.734617 1.096695 6.797087 4.372245 2.480980 4.721294 5.419853 5.402999 7.378988 0.000000 3.019120 2.740546 4.268354 2.190712 6.413173 4.117768 5.093246 4.441419 6.157932 5.668731 5.442954 6.410122 1.107674 4.077247 7.028839 6.424524 4.807631 5.708079 2.550671 7.413087 0.000000 3.054549 3.278426 4.510908 2.123204 5.326919 3.267303 4.018748 3.557701 4.843242 4.510211 4.562545 5.060585 1.102740 3.546631 5.658870 5.395888 3.977623 5.141328 3.013110 5.983094 1.798831 0.000000 3.770828 4.166914 4.823039 2.095687 7.083785 4.532706 5.062585 5.144199 6.082562 6.176744 5.099055 6.572557 1.105030 5.129673 6.746565 5.901281 4.211291 5.566082 2.437355 7.511164 1.804899 1.784576 0.000000 6.144994 6.089718 7.260048 7.087545 1.015554 4.528963 4.903524 3.371096 4.077990 2.103070 6.397722 2.678710 7.057017 3.740293 4.780805 6.714644 6.944716 6.933621 8.046089 2.491716 7.349838 6.157576 7.912729 0.000000 5.265950 4.814164 6.510704 6.334497 1.015681 4.053717 4.905679 2.665406 4.564620 2.103974 6.405157 3.379620 6.163993 2.516524 5.512624 6.985916 6.814333 6.813641 7.241787 3.714336 6.224974 5.354348 7.116410 1.743348 0.000000 1.0099992 0.5091918 0.4251792 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5289 LenP2D= 17527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.10D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -968.485652064059 -968.666285007863 -0.180632943804 -968.832362428630 -0.166077420768 -967.933636553128 0.898725875502 -968.937768243120 -1.004131689991 -969.015599691294 -0.077831448174 -969.019589667262 -0.003989975968 -969.020050801758 -0.000461134496 -969.020146123607 -0.000095321849 -969.020150969250 -0.000004845643 -969.020082642203 0.000068327047 -969.020082661549 -0.000000019346 -969.020082766858 -0.000000105309 -969.020082891415 -0.000000124556 -969.020082901047 -0.000000009633 -969.020082902397 -0.000000001349 -969.020082902415 -0.000000000018 -969.020082902421 -0.000000000006 -969.020082902464 -0.000000000043 -969.020082902 19 9.668422112834e+02 -4.217158169285e+03 1.311789973207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47244492e+00 1.16331344e-01 1.08188995e+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 25 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.030257074 0.043294385 0.095963180 0.002443251 -0.177225903 -0.034520974 0.080202187 0.111621003 -0.115083411 0.017974194 -0.000732421 0.050283945 0.009386643 0.009835031 -0.010174980 -0.058763521 0.006234226 0.011496532 0.000616491 0.017202061 0.000458835 0.002477516 -0.012119140 -0.001355355 0.006123013 0.002362703 -0.001642798 -0.015428913 -0.009955886 0.007579357 0.015802518 0.015167250 -0.004898001 -0.007058372 -0.007330001 0.000036918 -0.006918402 -0.002291457 0.003668517 0.001139797 0.000597327 0.000072921 0.000617782 0.003462134 0.000063938 -0.006037693 0.002153882 0.001440494 0.002493217 -0.001158047 0.002142385 -0.001899236 -0.001002606 0.003530478 -0.002914260 0.004075735 -0.011523655 -0.004809306 0.000223819 0.000932836 0.000848715 -0.000811228 -0.001696062 -0.000127556 -0.000448075 0.000201841 0.000587197 0.003640947 -0.001095849 -0.011454474 0.004109124 0.003458652 0.004956284 -0.010904862 0.000660257 0.177225903 0.033796106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.094202995535 -969.094230863742 -0.000027868207 -969.094223981411 0.000006882331 -969.094231238948 -0.000007257537 -969.094231551431 -0.000000312482 -969.094231558968 -0.000000007538 -969.094231562529 -0.000000003561 -969.094231562801 -0.000000000272 -969.094231562828 -0.000000000027 -969.094231562838 -0.000000000010 -969.094231563 10 9.652765000230e+02 -4.138581699787e+03 1.273930448445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.291387 -18.758698 -18.757641 -14.032927 -14.020729 -9.968456 -9.952834 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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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|24 H 1S|2S|25 H 1S|2S 0.74106 1.22733 0.97839 1.00457 1.14180 0.60731 1.79807 1.79624 1.79598 0.20940 0.20814 0.20986 0.70913 0.70128 0.67963 0.51423 0.29752 0.45687 1.13285 0.85891 0.97841 1.01331 1.23815 0.82604 1.19877 0.50865 0.29282 0.49474 1.13287 0.85891 0.97898 1.01973 1.14107 1.06983 1.04906 0.46375 0.42003 0.40564 1.15981 0.83050 0.86537 0.85999 0.98801 1.07046 0.84961 0.27505 0.38881 0.19740 1.15902 0.83143 0.81007 0.75497 0.96694 0.96977 1.22157 0.20884 0.22038 0.55676 1.17446 0.81375 0.74653 0.63524 0.76971 0.93972 0.85318 -0.01744 0.01987 0.24748 1.17438 0.81399 0.75553 0.38001 0.90972 0.88938 0.78487 -0.13893 -0.22154 0.17009 1.17427 0.81407 0.74268 0.57045 0.89308 0.94739 0.80655 0.02980 0.25089 0.24948 1.17441 0.81405 0.75566 0.53931 0.90472 0.93464 0.76596 0.03585 0.19710 0.24956 1.17443 0.81411 0.76783 0.31074 0.88631 0.88530 0.78876 -0.17081 -0.16522 0.17205 1.17416 0.81431 0.72070 0.73395 0.91428 0.88077 0.94737 0.20086 0.18057 0.24565 1.17433 0.81414 0.74741 0.53685 0.93089 0.89463 0.80295 0.17985 0.08815 0.25649 1.17426 0.81447 0.73477 0.69062 0.96215 0.86726 0.85333 0.23407 0.13649 0.13533 0.50378 0.19604 0.51525 0.24890 0.51216 0.27381 0.50399 0.22846 0.50328 0.22493 0.49138 0.19268 0.51425 0.26278 0.50657 0.24172 0.51102 0.23728 0.50627 0.25483 0.49475 0.19466 0.49384 0.18881 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N N C C C C C C C C H H H H H H H H H H H H 0.923197 -0.542641 -0.539866 -0.485001 -0.699756 -0.182498 0.482514 -0.478677 -0.371278 0.536503 -0.812615 -0.425701 -0.602750 0.300177 0.235851 0.214026 0.267551 0.271785 0.315945 0.222972 0.251714 0.251702 0.238901 0.310590 0.317356 0.00000 -1.73258840e+00 -1.28460653e-01 1.54292253e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4038 -0.3265 3.9217 5.9059 -68.4309 -81.3488 -90.9461 5.4874 11.4710 -1.8762 11.8111 -1.1069 -10.7042 5.4874 11.4710 -1.8762 -91.3058 10.0698 5.5561 -45.9790 -22.2090 32.2126 -4.3899 -6.2132 2.4815 -11.3901 -1759.5994 -951.3422 -478.8604 109.3724 39.7681 99.3806 13.8500 -3.5787 -0.1577 -488.1167 -481.0011 -263.1509 6.1356 3.1876 -4.3731 0 -969.0942316 4.265E-9 4.268E-5 8.7812366,-0.8229451,-7.9582916,4.0797639,8.5284338,-1.3948893 C01 [X(C8H12N2O2S1)] -1.7325884 -0.1284607 1.5429225 @ 0.000010015 0.000099924 0.000211385 -0.000001820 -0.000051253 -0.000001251 0.000007021 0.000024723 -0.000027891 -0.000047211 -0.000071177 -0.000176802 0.000004562 0.000022899 -0.000094388 0.000106205 -0.000037779 -0.000011558 -0.000041005 -0.000009325 0.000011260 -0.000056823 0.000014882 0.000001435 0.000007493 0.000000453 -0.000021512 0.000009448 -0.000049412 0.000044972 0.000028969 0.000030605 0.000003936 -0.000016898 0.000008802 -0.000010251 0.000012818 -0.000013068 0.000014851 0.000009449 -0.000004543 0.000002966 0.000002573 0.000002834 0.000000594 -0.000004040 -0.000005512 0.000009381 0.000000823 -0.000006159 -0.000006793 -0.000012772 0.000003028 -0.000005095 -0.000020939 0.000001962 0.000021225 0.000001316 -0.000000330 -0.000000329 -0.000002467 0.000012670 -0.000005401 -0.000005823 0.000008222 -0.000007219 -0.000011564 0.000012577 -0.000002390 0.000017059 -0.000003587 0.000028063 0.000003610 0.000008563 0.000020813 188.16279999999995 AuxInfo=1/0/N:11,13,9,12,8,7,10,6,5,4,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s7;s5s8;s7;s9s10;s4;s8;s9;s11;s11;s11;s4;s12;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000235521 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16279999999995 0 1 AuxInfo=1/0/N:11,13,9,12,8,7,10,6,5,4,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s7;s5s8;s7;s9s10;s4;s8;s9;s11;s11;s11;s4;s12;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9638.inp" -scrdir="/scratch/" chk=000235521-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 000235521 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 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000136 0.000040 0.039320 0.010158 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.987186e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.2805448636 162 372 162 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:11,13,9,12,8,7,10,6,5,4,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s7;s5s8;s7;s9s10;s4;s8;s9;s11;s11;s11;s4;s12;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636706 0.000000 1.628931 2.827545 0.000000 1.885323 2.896701 2.773883 0.000000 5.214302 5.081798 6.387804 6.212662 0.000000 1.896996 2.844336 2.931932 2.931493 3.711301 0.000000 2.883321 4.159666 3.405175 3.463813 4.305969 1.413307 0.000000 2.775019 2.951901 4.005429 3.900897 2.448276 1.401446 2.505832 0.000000 4.161741 5.210407 4.756384 4.736515 3.743340 2.376225 1.421783 2.813843 0.000000 4.124988 4.358946 5.224063 5.090801 1.393710 2.429213 2.912262 1.423099 2.464717 0.000000 3.256157 4.824688 3.199043 3.405250 5.821322 2.592277 1.515457 3.904877 2.564599 4.427634 0.000000 4.654585 5.304535 5.509448 5.412872 2.458449 2.761074 2.485721 2.439692 1.408109 1.425137 3.873148 0.000000 2.810827 3.099379 4.058425 1.487448 6.177132 3.618257 4.362449 4.152516 5.414978 5.281001 4.614590 5.809614 0.000000 2.813323 2.356684 4.157558 4.039170 2.728480 2.161983 3.473917 1.096213 3.908864 2.208663 4.754032 3.452750 4.066621 0.000000 5.044339 6.220270 5.440382 5.445565 4.619607 3.377353 2.165909 3.910017 1.096266 3.449200 2.751530 2.163787 6.198467 5.005122 0.000000 4.352211 5.900529 4.232127 4.385827 6.282313 3.481825 2.162815 4.668568 2.651306 4.914281 1.102830 4.058461 5.525736 5.616425 2.375286 0.000000 3.145273 4.728753 3.222650 2.690157 6.306520 2.909675 2.169459 4.251616 3.302885 4.935465 1.105282 4.525538 3.895413 4.979241 3.537134 1.794800 0.000000 3.174572 4.751836 2.585621 3.647472 6.307923 2.938357 2.175161 4.270096 3.289749 4.938311 1.104376 4.516377 5.020067 5.000295 3.510679 1.794707 1.773084 0.000000 2.343314 3.296201 2.679041 1.039944 7.153939 3.744605 4.198976 4.779255 5.550219 6.020688 3.847738 6.321351 2.120664 4.850232 6.192620 4.812518 3.072589 3.859693 0.000000 5.751172 6.356080 6.572007 6.459621 2.702414 3.857638 3.466817 3.437405 2.170145 2.185082 4.734617 1.096695 6.797086 4.372245 2.480980 4.721294 5.419853 5.402999 7.378988 0.000000 3.019120 2.740546 4.268354 2.190711 6.413173 4.117768 5.093245 4.441419 6.157932 5.668732 5.442953 6.410122 1.107675 4.077247 7.028839 6.424524 4.807631 5.708080 2.550670 7.413087 0.000000 3.054549 3.278425 4.510908 2.123204 5.326918 3.267303 4.018748 3.557701 4.843243 4.510211 4.562545 5.060584 1.102740 3.546631 5.658870 5.395888 3.977623 5.141329 3.013110 5.983094 1.798831 0.000000 3.770828 4.166913 4.823038 2.095686 7.083785 4.532705 5.062584 5.144199 6.082562 6.176744 5.099054 6.572557 1.105030 5.129673 6.746565 5.901281 4.211291 5.566082 2.437355 7.511163 1.804899 1.784576 0.000000 6.144994 6.089718 7.260048 7.087545 1.015554 4.528963 4.903525 3.371097 4.077990 2.103070 6.397722 2.678709 7.057017 3.740293 4.780805 6.714644 6.944716 6.933621 8.046089 2.491715 7.349838 6.157576 7.912729 0.000000 5.265950 4.814164 6.510703 6.334497 1.015681 4.053717 4.905679 2.665407 4.564620 2.103975 6.405157 3.379619 6.163993 2.516523 5.512623 6.985917 6.814333 6.813641 7.241787 3.714336 6.224975 5.354349 7.116411 1.743348 0.000000 C8H12N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:11,13,9,12,8,7,10,6,5,4,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s7;s5s8;s7;s9s10;s4;s8;s9;s11;s11;s11;s4;s12;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0099993 0.5091918 0.4251792 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= 5671 NPrTT= 28274 LenC2= 5289 LenP2D= 17527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.10D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -968.512188370703 -968.649347665588 -0.137159294884 -968.084465369300 0.564882296288 -968.585889544351 -0.501424175051 -969.017090692453 -0.431201148103 -968.990069218389 0.027021474064 -968.944154461482 0.045914756907 -969.091360288922 -0.147205827440 -969.093901548067 -0.002541259145 -969.094237787436 -0.000336239369 -969.094256198028 -0.000018410592 -969.094259136950 -0.000002938922 -969.094255352273 0.000003784677 -969.094254791590 0.000000560682 -969.094255568286 -0.000000776696 -969.094255504257 0.000000064029 -969.094255602459 -0.000000098202 -969.094255606251 -0.000000003792 -969.094255606746 -0.000000000495 -969.094255606791 -0.000000000045 -969.094255606782 0.000000000009 -969.094255607 21 9.652762746551e+02 -4.138581120905e+03 1.273930045779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338987. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.41D-15 1.28D-09 XBig12= 3.73D+02 9.73D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 1.85D+02 2.74D+00. 75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 5.65D-01 1.07D-01. 75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 2.68D-04 1.49D-03. 52 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 2.25D-08 1.39D-05. 6 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 1.81D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 8.87D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.84D-15 Solved reduced A of dimension 361 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.119 10.433 144.194 -2.146 3.210 92.574 301.081 41.892 345.684 -19.804 14.679 189.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1081.600S 2017-12-17T09:41:25.000+01:00 -88.29139 -18.75871 -18.75765 -14.03293 -14.02073 -9.96846 -9.95284 -9.93273 -9.92918 -9.92018 -9.91832 -9.91688 -9.88571 -7.88261 -5.90239 -5.90095 -5.89966 -0.96696 -0.87140 -0.85529 -0.82778 -0.78856 -0.70638 -0.70080 -0.64795 -0.62300 -0.60280 -0.56108 -0.54492 -0.49210 -0.48765 -0.45866 -0.43817 -0.42418 -0.42066 -0.41071 -0.39252 -0.39033 -0.37996 -0.37009 -0.36005 -0.34648 -0.34559 -0.33043 -0.32308 -0.27980 -0.25708 -0.24541 -0.24169 -0.23446 -0.22968 -0.21770 -0.18482 -0.08064 -0.06898 -0.03668 -0.01143 0.00590 0.01907 0.04726 0.06133 0.09233 0.09301 0.10561 0.11284 0.12055 0.13371 0.13923 0.14794 0.15747 0.16366 0.16899 0.18148 0.18558 0.19782 0.22691 0.23294 0.23864 0.25017 0.26792 0.27380 0.28275 0.28665 0.29815 0.32157 0.33654 0.34797 0.35004 0.36008 0.36943 0.37022 0.38340 0.39258 0.40463 0.41615 0.42600 0.43461 0.45545 0.46395 0.50080 0.50249 0.50901 0.51916 0.53609 0.57385 0.58494 0.59895 0.61435 0.62902 0.64025 0.64614 0.68261 0.69774 0.72070 0.75277 0.76622 0.78803 0.80117 0.81000 0.82098 0.85050 0.89015 0.90203 0.94043 0.95474 0.96170 0.98433 0.98717 1.02358 1.03839 1.04786 1.08128 1.08534 1.10768 1.13197 1.13870 1.17553 1.19285 1.27296 1.30116 1.31169 1.40408 1.42339 1.42976 1.59450 5.08131 5.08446 5.15511 7.40757 22.27175 22.52097 22.53906 22.57237 22.63828 22.66947 22.68387 22.78089 31.42128 31.48038 41.43619 41.45906 191.65078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N N C C C C C C C C H H H H H H H H H H H H 0.923293 -0.542620 -0.539906 -0.484996 -0.699732 -0.182460 0.482405 -0.478774 -0.371239 0.536466 -0.812603 -0.425687 -0.602764 0.300225 0.235855 0.214028 0.267545 0.271791 0.315937 0.222978 0.251712 0.251707 0.238899 0.310586 0.317355 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 N N C C C C C C C C 0.923293 -0.542620 -0.539906 -0.169060 -0.071791 -0.182460 0.482405 -0.178549 -0.135384 0.536466 -0.059239 -0.202709 0.139553 0.00000 -1.65238966e+00 -2.52597446e-01 1.61389586e+00 1.68118961e+02 1.04327095e+01 1.44193807e+02 -2.14554011e+00 3.21012487e+00 9.25739688e+01 -8.7526 -4.7502 -0.0010 0.0005 0.0018 7.3986 41.9823 55.5348 113.8334 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.9457 55.5185 113.8307 118.4723 140.4038 155.1841 159.4667 172.9093 226.8245 243.9297 256.7389 294.0934 318.5264 321.4845 360.9481 386.7997 389.5586 406.5102 441.4149 460.8307 463.7541 486.1027 593.3359 667.1019 705.6969 749.6369 796.8547 816.3834 823.1915 865.3720 893.3946 924.1990 949.2370 986.0823 1000.6975 1005.6619 1042.4497 1055.1075 1092.2436 1107.3458 1155.0350 1216.5700 1268.7552 1317.9611 1326.0377 1365.7372 1405.6702 1414.6897 1431.9365 1448.7226 1459.6023 1483.4032 1487.2775 1509.7713 1558.7848 1636.3414 1647.5839 2970.2864 2986.3096 3065.0689 3070.3914 3094.1170 3094.9128 3122.4005 3134.7061 3146.0449 3351.9536 3567.6102 3707.5632 3.6722 3.8661 2.2845 1.6684 1.9124 2.3636 1.5809 5.3911 5.6105 4.3861 4.8565 7.4913 3.2456 3.4904 1.1306 3.7795 1.2846 5.9461 3.8944 4.4027 3.7000 4.6453 4.3168 7.0429 2.7735 4.6230 14.1352 1.3384 1.4102 5.9227 1.5002 10.2827 1.3525 1.7183 3.2415 2.2967 1.3653 1.4873 1.3765 1.4822 1.2419 1.9966 1.7129 2.6186 1.1999 3.6207 1.2089 1.1316 3.9836 1.0436 1.0437 1.0924 1.0626 3.9010 5.6978 2.0601 1.9251 1.0351 1.0364 1.0990 1.0974 1.1003 1.1007 1.0873 1.0913 1.0966 1.0747 1.0451 1.1041 0.0038 0.0070 0.0174 0.0138 0.0222 0.0335 0.0237 0.0950 0.1701 0.1538 0.1886 0.3817 0.1940 0.2125 0.0868 0.3332 0.1149 0.5789 0.4471 0.5509 0.4688 0.6467 0.8954 1.8466 0.8138 1.5306 5.2882 0.5256 0.5630 2.6132 0.7055 5.1747 0.7180 0.9844 1.9125 1.3685 0.8741 0.9755 0.9675 1.0708 0.9762 1.7411 1.6246 2.6799 1.2431 3.9791 1.4074 1.3343 4.8125 1.2905 1.3101 1.4163 1.3849 5.2391 8.1569 3.2499 3.0790 5.3808 5.4454 6.0831 6.0953 6.2063 6.2120 6.2455 6.3184 6.3950 7.1144 7.8372 8.9423 3.2903 0.8716 1.4112 3.1388 1.1470 0.3322 1.9967 2.6622 12.5935 4.4269 2.0624 4.1633 3.4800 2.3713 55.0382 56.3789 205.4920 40.4756 42.5911 8.6102 5.2047 116.9189 1.2494 3.4695 4.0637 7.5351 74.6893 87.5883 33.1466 15.1737 33.5071 70.6269 0.3295 2.8981 3.0469 1.3739 3.4650 9.9627 6.0328 14.6210 23.4056 6.0033 1.0079 46.1455 6.5083 13.4145 13.8244 7.4027 7.8474 11.7090 16.1968 26.1714 11.7956 154.9245 13.5434 1.0876 299.4858 38.8408 23.1537 13.2885 4.8108 16.4290 15.0253 13.2269 9.9159 29.5244 11.1487 83.1413 23.8285 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.02 0.04 -0.02 -0.04 0.14 -0.08 -0.07 -0.04 0.06 0.07 -0.01 -0.07 0.04 -0.14 -0.03 -0.01 0.04 -0.02 -0.01 0.04 -0.04 0.00 -0.01 -0.02 0.01 -0.01 -0.05 0.02 -0.07 0.00 -0.03 0.10 -0.04 0.02 -0.07 0.34 0.03 -0.05 -0.05 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.05 -0.06 -0.03 0.16 0.07 -0.05 0.13 -0.01 0.22 -0.11 -0.05 0.04 -0.11 0.42 0.10 -0.13 0.40 -0.14 0.07 0.41 0.09 -0.11 -0.07 0.05 -0.18 -0.07 0.04 -0.14 -0.01 0.03 0.04 -0.01 0.04 -0.04 0.04 0.09 0.13 -0.03 -0.09 0.09 0.01 -0.02 0.13 -0.02 0.02 -0.01 -0.04 0.04 -0.10 0.00 0.01 0.06 -0.05 0.04 -0.14 -0.01 0.00 0.04 -0.05 0.05 -0.14 -0.03 0.02 -0.08 0.16 -0.25 -0.09 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