Gaussian 09 GINC-KIMIK2028 CBGUSER 000238877 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.24709999999988 0 1 AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:26SS1OC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1s2s3;s1;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10921.inp" -scrdir="/scratch/" chk=000238877.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238877 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 32 32 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 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 R26 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 12 13 13 14 14 11 12 11 5 11 5 6 7 15 16 8 17 9 18 10 19 10 20 21 13 22 23 14 24 25 26 1.7642 1.8238 1.6287 1.4775 1.3232 1.5027 1.4011 1.4034 1.1071 1.1058 1.3979 1.0929 1.3969 1.0881 1.398 1.0894 1.3994 1.089 1.0886 1.4895 1.1095 1.1118 1.3325 1.094 1.0819 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 6 3 3 3 4 4 15 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 1 1 1 13 13 22 12 12 14 13 13 25 1 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 12 11 6 7 7 4 15 16 15 16 16 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 2 3 3 13 22 23 22 23 23 14 24 24 25 26 26 104.009 121.156 120.9433 118.898 120.1508 104.7347 108.1158 108.0693 111.5444 112.6139 111.3864 119.7936 119.7744 120.4263 119.7 120.5004 119.7995 120.1755 119.7359 120.0886 120.2296 119.8248 119.9453 119.9485 120.0591 119.9923 127.8316 116.3659 115.8026 103.9203 110.0125 110.8086 113.6599 112.3124 106.2024 123.3066 115.0388 121.6536 123.0269 124.0098 112.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 11 11 11 5 5 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 20 1 1 22 22 23 23 12 12 24 24 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 11 11 12 12 12 5 5 5 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 2 3 13 22 23 4 15 16 1 2 3 15 16 3 15 16 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 21 14 24 14 24 14 24 25 26 25 26 -0.2393 179.7491 167.0638 -70.9112 46.2246 179.4036 60.3548 -60.3299 0.8508 -179.1595 -25.4506 91.2605 -142.6426 155.5755 -87.7133 38.3836 -178.9653 1.8933 -0.0043 -179.1456 178.6183 -1.382 -0.3638 179.6358 0.3428 -179.6415 179.4785 -0.5058 0.3955 -179.8022 -179.6042 0.1981 -0.3121 179.8231 179.6722 -0.1926 -0.0591 179.8058 -179.8612 0.0037 98.9985 -81.3688 -20.5743 159.0585 -141.1779 38.4548 179.525 -0.4354 -0.0841 179.9555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 156 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 26 26 26 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= 6786 NPrTT= 33224 LenC2= 5827 LenP2D= 18414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.97D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00385 0.00413 0.00473 0.01396 0.01533 0.01820 0.02055 0.02074 0.02092 0.02097 0.02112 0.02117 0.02122 0.02265 0.02546 0.03010 0.03064 0.05248 0.06370 0.06547 0.06917 0.08473 0.10603 0.11281 0.13722 0.13860 0.15003 0.15775 0.15796 0.15985 0.16001 0.16009 0.16033 0.16228 0.16357 0.18816 0.19202 0.21683 0.21964 0.22077 0.23117 0.23959 0.24489 0.25382 0.26421 0.29383 0.32250 0.32743 0.32970 0.33091 0.33392 0.34212 0.34387 0.34499 0.34896 0.34952 0.34995 0.35115 0.35772 0.36103 0.37729 0.41828 0.42039 0.44596 0.45437 0.45869 0.45989 0.47155 0.58272 0.58940 0.65793 RFO step: Lambda=-8.88702033D-08. 1 2 3 0.00227438 0.00000236 0.00000000 0.00000137 0.00000005 0.00000005 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 R26 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 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 3.50065 3.61522 3.18284 2.88068 2.59882 2.84205 2.67942 2.67906 2.08839 2.08836 2.66805 2.07234 2.66853 2.07244 2.67333 2.06998 2.67294 2.06997 2.07057 2.83712 2.08234 2.08855 2.56572 2.07509 2.06994 2.07368 1.76725 2.11653 2.10124 2.10142 2.08052 1.87135 1.87303 1.87458 1.96299 1.96169 1.91536 2.10229 2.08718 2.09369 2.10243 2.08735 2.09339 2.09446 2.09359 2.09514 2.09427 2.09354 2.09538 2.09241 2.09534 2.09544 2.19940 1.99197 2.09182 1.95224 1.81909 1.81999 1.97116 1.95509 1.93602 2.16292 2.01874 2.10127 2.11893 2.12510 2.03913 0.01876 -3.12211 1.56509 -2.58290 -0.55124 3.13280 1.02008 -1.03835 -0.00492 3.13735 -1.54237 0.51254 2.68475 1.59604 -2.63224 -0.46003 3.13620 0.00232 -0.00225 -3.13612 -3.13691 -0.00258 0.00153 3.13587 0.00213 -3.14025 3.13597 -0.00640 -0.00070 3.14087 -3.13501 0.00656 -0.00127 3.13989 3.14111 -0.00092 0.00055 -3.14060 -3.14101 0.00102 1.98246 -1.18362 -0.06325 3.05385 -2.26448 0.85262 3.11388 -0.01962 -0.00212 -3.13562 0.00001 -0.00004 -0.00002 -0.00015 0.00011 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00022 -0.00001 -0.00037 0.00012 0.00009 -0.00011 0.00009 0.00002 0.00004 0.00008 0.00001 -0.00007 -0.00004 -0.00006 -0.00001 0.00006 0.00001 0.00000 0.00003 -0.00002 0.00006 0.00004 0.00001 -0.00002 -0.00002 0.00001 -0.00008 -0.00002 -0.00002 0.00004 0.00008 0.00007 0.00014 -0.00023 0.00003 -0.00007 -0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00000 -0.00007 0.00007 0.00002 0.00003 -0.00005 -0.00001 0.00005 -0.00004 0.00003 0.00000 -0.00004 -0.00028 0.00029 -0.00004 0.00005 0.00007 -0.00009 0.00022 -0.00006 -0.00016 -0.00013 0.00004 0.00009 0.00013 0.00029 0.00117 0.00127 0.00126 0.00100 0.00119 0.00116 -0.00046 -0.00031 -0.00305 -0.00304 -0.00329 -0.00299 -0.00298 -0.00324 0.00028 0.00022 0.00023 0.00017 -0.00026 -0.00008 -0.00021 -0.00003 -0.00021 0.00000 -0.00015 0.00006 0.00018 -0.00005 -0.00001 -0.00023 0.00017 0.00018 -0.00003 -0.00003 -0.00016 -0.00016 0.00007 0.00006 0.00013 0.00021 -0.00009 0.00000 -0.00006 0.00003 0.00005 0.00004 -0.00004 -0.00005 0.00007 -0.00003 -0.00004 -0.00035 0.00015 0.00006 0.00003 -0.00006 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00006 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00004 0.00006 -0.00006 0.00005 0.00001 0.00005 0.00031 0.00010 -0.00009 -0.00018 -0.00015 0.00002 0.00003 -0.00006 -0.00004 0.00000 0.00003 -0.00004 0.00002 0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00011 -0.00007 0.00013 -0.00004 -0.00010 -0.00001 0.00009 -0.00003 -0.00006 -0.00014 0.00007 0.00006 0.00028 0.00017 -0.00047 -0.00050 -0.00049 0.00012 0.00002 -0.00001 0.00005 -0.00005 -0.00074 -0.00038 -0.00079 -0.00045 -0.00009 -0.00050 0.00012 0.00023 -0.00017 -0.00006 0.00003 -0.00033 0.00032 -0.00005 0.00017 -0.00003 0.00006 -0.00013 -0.00047 -0.00009 -0.00010 0.00027 -0.00031 -0.00022 -0.00012 -0.00003 0.00046 0.00037 0.00009 -0.00001 0.00002 0.00005 0.00007 0.00009 0.00019 0.00022 0.00008 0.00003 0.00005 0.00001 0.00004 -0.00025 -0.00005 -0.00072 0.00028 0.00015 -0.00008 0.00003 0.00004 0.00006 0.00009 0.00000 -0.00007 -0.00002 -0.00009 0.00000 0.00008 0.00001 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00004 -0.00001 -0.00002 -0.00003 -0.00003 -0.00008 0.00003 0.00005 0.00013 0.00038 0.00024 -0.00032 -0.00015 -0.00022 0.00001 0.00004 -0.00005 -0.00007 -0.00001 0.00008 -0.00003 -0.00006 0.00009 0.00006 0.00002 -0.00007 -0.00001 0.00006 -0.00005 0.00007 0.00000 -0.00006 -0.00017 0.00022 0.00009 0.00001 -0.00003 -0.00011 0.00031 -0.00009 -0.00022 -0.00027 0.00011 0.00015 0.00041 0.00046 0.00070 0.00076 0.00077 0.00111 0.00121 0.00115 -0.00040 -0.00036 -0.00378 -0.00342 -0.00408 -0.00345 -0.00308 -0.00374 0.00040 0.00045 0.00006 0.00011 -0.00023 -0.00041 0.00011 -0.00007 -0.00004 -0.00003 -0.00009 -0.00008 -0.00029 -0.00014 -0.00011 0.00004 -0.00014 -0.00004 -0.00015 -0.00006 0.00031 0.00021 0.00016 0.00006 0.00015 0.00026 -0.00002 0.00009 0.00013 0.00025 0.00013 0.00008 0.00001 -0.00004 3.50069 3.61497 3.18279 2.87996 2.59910 2.84220 2.67934 2.67909 2.08843 2.08842 2.66814 2.07234 2.66846 2.07242 2.67323 2.06998 2.67303 2.06997 2.07057 2.83709 2.08234 2.08859 2.56573 2.07513 2.06992 2.07366 1.76722 2.11650 2.10116 2.10145 2.08057 1.87148 1.87341 1.87481 1.96267 1.96154 1.91513 2.10229 2.08722 2.09364 2.10236 2.08734 2.09346 2.09442 2.09353 2.09523 2.09432 2.09355 2.09531 2.09240 2.09540 2.09539 2.19946 1.99197 2.09175 1.95207 1.81931 1.82008 1.97117 1.95506 1.93592 2.16323 2.01865 2.10104 2.11867 2.12521 2.03928 0.01917 -3.12165 1.56580 -2.58214 -0.55047 3.13391 1.02129 -1.03720 -0.00532 3.13699 -1.54616 0.50912 2.68067 1.59259 -2.63532 -0.46377 3.13659 0.00277 -0.00219 -3.13601 -3.13714 -0.00299 0.00164 3.13579 0.00209 -3.14028 3.13588 -0.00648 -0.00099 3.14073 -3.13512 0.00660 -0.00141 3.13985 3.14096 -0.00098 0.00086 -3.14039 -3.14085 0.00108 1.98261 -1.18336 -0.06327 3.05394 -2.26434 0.85287 3.11401 -0.01954 -0.00211 -3.13566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000020 0.008562 0.002274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.302507e-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 R26 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 12 13 13 14 14 11 12 11 5 11 5 6 7 15 16 8 17 9 18 10 19 10 20 21 13 22 23 14 24 25 26 1.8525 1.9131 1.6843 1.5244 1.3752 1.5039 1.4179 1.4177 1.1051 1.1051 1.4119 1.0966 1.4121 1.0967 1.4147 1.0954 1.4145 1.0954 1.0957 1.5013 1.1019 1.1052 1.3577 1.0981 1.0954 1.0973 -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 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 11 5 5 5 6 3 3 3 4 4 15 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 1 1 1 13 13 22 12 12 14 13 13 25 1 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 12 11 6 7 7 4 15 16 15 16 16 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 2 3 3 13 22 23 22 23 23 14 24 24 25 26 26 101.256 121.2684 120.3923 120.4025 119.2049 107.2205 107.3166 107.4053 112.4709 112.3966 109.7418 120.4521 119.5869 119.9596 120.4604 119.5961 119.9422 120.0036 119.9537 120.0427 119.9927 119.9507 120.0566 119.8862 120.0541 120.0597 126.0161 114.1316 119.8523 111.855 104.2264 104.2776 112.9391 112.0183 110.9259 123.9259 115.6655 120.3937 121.406 121.7591 116.8334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 11 11 11 5 5 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 20 1 1 22 22 23 23 12 12 24 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 11 11 12 12 12 5 5 5 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 2 3 13 22 23 4 15 16 1 2 3 15 16 3 15 16 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 21 14 24 14 24 14 24 25 26 25 1.0749 -178.8838 89.6733 -147.9892 -31.5836 179.4962 58.4462 -59.4931 -0.2817 179.7569 -88.3715 29.3662 153.8247 91.4461 -150.8163 -26.3577 179.6909 0.1332 -0.1288 -179.6865 -179.7319 -0.1477 0.0878 179.672 0.1219 -179.9229 179.6779 -0.3669 -0.0399 179.9583 -179.6227 0.3756 -0.0725 179.9024 179.9724 -0.0526 0.0317 -179.9432 -179.9665 0.0585 113.5868 -67.8164 -3.6241 174.9727 -129.7451 48.8517 178.412 -1.124 -0.1217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.24709999999988 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S 0.74106 1.22733 0.97764 1.00789 1.09038 0.79359 1.79072 1.79731 1.80856 0.21141 0.21064 0.20937 0.60950 0.69132 0.82821 0.32704 0.50898 0.88464 0.74102 1.22739 0.97710 1.00943 1.06330 0.88042 1.80803 1.79241 1.79733 0.20934 0.21290 0.21212 0.82276 0.61026 0.66972 0.84628 0.31043 0.72217 1.13235 0.85926 0.95548 0.85691 1.06243 1.12215 1.26275 0.18696 0.26482 0.42818 1.17434 0.81395 0.75616 0.38897 0.88875 0.92589 0.79594 -0.15865 -0.17788 0.17712 1.17438 0.81407 0.74655 0.69508 0.89383 0.73845 0.97652 0.07282 0.08719 0.21386 1.17436 0.81400 0.75233 0.55828 0.93799 0.92339 0.76654 0.05832 0.15553 0.22559 1.17435 0.81406 0.75098 0.53646 0.92734 0.92224 0.78381 0.08582 0.18694 0.24128 1.17439 0.81411 0.75644 0.50917 0.92459 0.92919 0.76651 -0.01185 0.13216 0.22907 1.17439 0.81413 0.75650 0.50415 0.92757 0.92250 0.77075 0.04025 0.08241 0.23168 1.17439 0.81415 0.75654 0.51515 0.94459 0.90576 0.76949 0.14945 -0.00771 0.21941 1.17447 0.81399 0.79966 0.55104 0.81781 0.97237 0.78416 0.13362 0.14155 0.27716 1.17429 0.81414 0.72679 0.80049 0.78558 0.92953 0.96580 0.07231 0.15975 0.31836 1.17443 0.81415 0.75767 0.43658 0.80583 0.85055 0.94307 0.14677 0.02540 0.07489 1.17444 0.81427 0.76111 0.55678 0.80689 0.87653 0.94270 0.21556 0.20028 0.18599 0.50935 0.24035 0.51102 0.24172 0.51210 0.21169 0.52008 0.24340 0.51863 0.24722 0.51925 0.24909 0.51907 0.24714 0.50399 0.20050 0.49857 0.19860 0.51524 0.24081 0.51859 0.25181 0.51819 0.25127 -0.2472 -3.6785 -0.6515 3.7439 -80.6459 -98.8962 -98.0955 6.1774 0.6871 -3.8463 11.8999 -6.3503 -5.5496 6.1774 0.6871 -3.8463 92.1905 -7.1951 -11.1232 44.0254 -22.9189 0.0220 6.6264 1.5031 -4.7036 -5.5656 -5745.4350 -1107.5332 -180.6699 48.5763 23.1613 -70.6002 -21.8148 13.1295 -0.2153 -1111.2744 -1077.8324 -215.5170 -46.0527 11.8597 -22.9978 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 0 212.24709999999988 AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:26SS1OC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1s2s3;s1;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.152420 0.000000 2.721393 2.652178 0.000000 4.446894 5.067493 2.437842 0.000000 2.949408 4.082583 1.524389 1.503948 0.000000 5.295786 5.728949 3.264565 1.417887 2.535731 0.000000 5.314739 5.769510 3.293692 1.417698 2.535698 2.445792 0.000000 6.677157 6.883449 4.492410 2.456208 3.833955 1.411873 2.825267 0.000000 6.692528 6.917947 4.514183 2.456366 3.834204 2.825475 1.412126 2.448688 0.000000 7.279357 7.411750 5.006328 2.837894 4.341835 2.447897 2.447806 1.414664 1.414461 0.000000 1.852466 1.684288 1.375237 3.744774 2.528101 4.539065 4.570428 5.821517 5.846555 6.380307 0.000000 1.913094 3.257215 4.192629 6.255995 4.788832 7.048418 7.086811 8.427476 8.460038 9.055986 2.911197 0.000000 2.837665 3.761859 4.875565 6.918616 5.502691 7.457411 7.941450 8.845707 9.258302 9.661543 3.639064 1.501338 0.000000 3.853734 5.115823 6.107332 7.990657 6.559242 8.473514 9.052111 9.873270 10.374988 10.744957 4.928361 2.524435 1.357723 0.000000 2.775636 4.384989 2.132590 2.180296 1.105128 2.711226 3.421706 4.100815 4.602239 4.873507 2.790541 4.608365 5.088597 6.011019 0.000000 2.797976 4.388225 2.133746 2.179371 1.105113 3.429986 2.698669 4.607785 4.092176 4.872276 2.798898 4.640746 5.592865 6.600355 1.807662 0.000000 5.083039 5.589250 3.341387 2.179095 2.741837 1.096634 3.439366 2.177707 3.922098 3.441500 4.428045 6.742567 6.943047 7.885006 2.507405 3.759501 0.000000 5.118301 5.662947 3.391924 2.179069 2.742046 3.439509 1.096688 3.921941 2.177792 3.441341 4.485136 6.813888 7.839029 8.954967 3.745648 2.484606 4.345039 0.000000 7.429447 7.558112 5.299513 3.447224 4.710807 2.176610 3.920651 1.095385 3.441844 2.180079 6.573530 9.130121 9.402173 10.381328 4.804294 5.561171 2.506453 5.017323 0.000000 7.453713 7.613577 5.332037 3.447290 4.710970 3.920853 2.176801 3.441965 1.095379 2.180040 6.612620 9.183166 10.082603 11.216267 5.552291 4.791604 5.017475 2.506392 4.347979 0.000000 8.373970 8.399007 6.062787 3.933594 5.437536 3.440831 3.440853 2.180462 2.180340 1.095701 7.437978 10.142763 10.733863 11.818994 5.949380 5.948153 4.346609 4.346553 2.511809 2.511926 0.000000 2.431113 4.235578 4.962289 6.841018 5.347244 7.726360 7.579312 9.106514 8.982260 9.667721 3.769931 1.101926 2.181248 2.691763 5.165846 4.998625 7.472469 7.200190 9.852937 9.648015 10.760714 0.000000 2.433994 2.616537 4.113762 6.372399 4.987271 7.227142 7.082094 8.551117 8.429219 9.087026 2.760640 1.105215 2.172479 3.307938 5.021517 4.846669 7.013869 6.746059 9.289732 9.089485 10.153323 1.818155 0.000000 3.168048 3.288205 4.609031 6.724523 5.420571 7.120266 7.810817 8.466209 9.055811 9.347606 3.429575 2.210857 1.098090 2.134906 5.017184 5.709593 6.543337 7.818875 8.948858 9.920741 10.390727 3.130700 2.532408 0.000000 4.739240 5.729115 6.782665 8.629573 7.259286 8.964013 9.773696 10.340031 11.050474 11.307171 5.654827 3.522429 2.143174 1.095364 6.626867 7.419314 8.272046 9.766434 10.751524 11.940395 12.360159 3.783364 4.216648 2.484114 0.000000 4.121345 5.800499 6.635947 8.413363 6.939067 8.998952 9.399902 10.410080 10.759237 11.216666 5.470524 2.790891 2.148483 1.097344 6.405877 6.818785 8.471894 9.213178 10.972382 11.554720 12.303247 2.500188 3.650119 3.120839 1.867923 0.000000 1.3269160 0.2016955 0.1931316 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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 33224 LenC2= 5796 LenP2D= 18224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.13D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1296.59586113893 -1296.63719153745 -0.041330398522 -1296.77162194635 -0.134430408896 -1296.76507666982 0.006545276525 -1296.82010006658 -0.055023396754 -1296.82492541932 -0.004825352743 -1296.82545751240 -0.000532093083 -1296.82550855553 -0.000051043125 -1296.82551605816 -0.000007502631 -1296.82546160059 0.000054457572 -1296.82546155417 0.000000046414 -1296.82546164257 -0.000000088401 -1296.82546194446 -0.000000301883 -1296.82546198377 -0.000000039311 -1296.82546198568 -0.000000001911 -1296.82546198572 -0.000000000045 -1296.82546198577 -0.000000000050 -1296.82546198578 -0.000000000009 -1296.82546199 18 1.293101949036e+03 -5.066611274128e+03 1.472167481415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.72715446e-02 -1.44723708e+00 -2.56323204e-01 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 16 16 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009797185 -0.028354956 -0.004238518 -0.027121617 0.043761067 0.006093228 0.037934916 -0.012435991 -0.001395949 -0.005772072 -0.008088808 0.001446229 0.004412793 0.001764786 0.000187707 -0.005367268 0.009047975 -0.004175641 -0.001759794 -0.002965037 0.000444143 0.003159214 0.008270619 -0.002544964 0.007298799 -0.008105760 0.002214201 0.010824564 0.000892754 0.000226935 -0.012323238 0.004805483 -0.000208384 -0.018059446 0.021301887 0.006410249 -0.001488553 0.011490358 -0.013462285 -0.013346459 -0.017361866 0.009303491 -0.001775340 -0.002993483 0.001010918 0.001214748 -0.003541054 -0.002638298 -0.000333501 -0.000149988 0.000665711 -0.002750945 -0.005169603 0.001627476 0.001615476 0.003748321 -0.000949795 0.002941241 -0.003386748 0.001325638 0.004874555 0.000613366 0.000247762 0.002568331 -0.003890190 -0.003326397 0.005657360 -0.004358132 0.001146691 -0.000993089 -0.003343348 -0.002262094 -0.004416183 -0.006953678 -0.007650640 0.003208322 0.005402027 0.010502587 0.043761067 0.010242690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1296.84409711617 -1296.84420160975 -0.000104493578 -1296.84420181160 -0.000000201849 -1296.84430218216 -0.000100370566 -1296.84429804670 0.000004135464 -1296.84430272946 -0.000004682758 -1296.84430268989 0.000000039565 -1296.84430280453 -0.000000114643 -1296.84430280535 -0.000000000816 -1296.84430280557 -0.000000000215 -1296.84430280559 -0.000000000026 -1296.84430281 11 1.292139716287e+03 -5.025135683798e+03 1.452067848677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.112776 -88.053512 -18.824090 -10.024043 -9.974328 -9.942242 -9.929845 -9.919577 -9.919406 -9.919150 -9.919073 -9.917950 -9.917890 -9.905682 -7.713707 -7.655624 -5.736503 -5.731447 -5.724251 -5.678867 -5.672321 -5.666450 -0.995554 -0.792673 -0.760783 -0.731130 -0.704094 -0.686807 -0.674683 -0.634258 -0.610976 -0.559568 -0.544043 -0.519633 -0.506377 -0.475372 -0.444840 -0.442457 -0.431969 -0.424431 -0.399941 -0.394697 -0.392719 -0.384637 -0.364287 -0.355767 -0.339261 -0.335681 -0.328627 -0.321830 -0.316626 -0.310459 -0.285505 -0.248456 -0.240447 -0.237856 -0.235934 -0.210390 -0.194242 -0.077408 -0.064230 -0.051084 -0.048539 -0.009165 0.011918 0.035492 0.082545 0.088903 0.105906 0.108752 0.117539 0.119601 0.122873 0.129330 0.133189 0.141489 0.147065 0.155242 0.160562 0.166378 0.187655 0.197585 0.209153 0.215304 0.228839 0.245493 0.256021 0.258937 0.264543 0.277941 0.281110 0.287249 0.295102 0.295439 0.313745 0.320590 0.325746 0.336103 0.343345 0.348429 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1.818557 1.608133 2.018591 1.830736 1.782036 1.427661 1.615958 1.628457 1.537371 1.049662 1.226672 1.604830 1.155612 1.405218 1.269467 1.394569 1.443098 1.210573 1.728099 1.451214 1.457264 1.052146 1.676283 1.287702 1.525890 1.364477 2.153146 1.856433 1.264836 1.183596 1.339813 1.914759 1.903192 2.055917 1.615599 1.645595 1.408410 2.398738 1.935190 2.208219 1.297820 1.405607 1.268574 1.074074 1.450289 1.141961 1.139390 1.226787 1.626166 1.385760 1.360313 1.428716 1.393434 1.889467 1.673824 1.722935 0.843653 0.825621 1.190384 1.147237 1.577493 1.514150 1.353899 1.361454 1.290906 1.550311 1.457492 1.278377 1.306429 1.582786 1.475118 1.522930 1.345728 1.820893 1.930600 1.813475 1.563035 1.703677 1.821258 1.751792 1.869007 1.862643 1.885017 2.049451 1.893849 2.177838 2.036046 1.892980 2.226959 2.054444 2.256690 2.465813 3.058865 2.481600 2.271338 2.190350 2.653997 2.698192 2.495943 2.795234 2.355642 1.979326 2.494579 2.855258 2.409367 2.757633 2.838451 2.837666 2.880121 2.770587 2.967021 2.949957 2.967896 3.080257 2.913802 3.040071 2.980535 2.878178 2.896457 2.755610 2.652405 2.648242 2.746364 2.586573 2.672687 2.578983 3.022040 2.660516 2.837968 2.789795 2.942615 5.151253 13.889489 13.838320 13.852816 13.866854 13.921848 13.868420 29.695370 29.738894 57.406744 57.396375 57.394489 57.409313 57.406491 57.395607 57.399425 57.387257 57.395103 57.393242 57.381195 105.846123 495.072625 495.217983 1.292139716287D+03 PT4413.400S 2018-01-11T01:08:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O C C C C C C C C C C C H H H H H H H H H H H H 0.284411 0.087585 -0.131292 0.415397 -0.412750 -0.366325 -0.423258 -0.223766 -0.224329 -0.241216 -0.465832 -0.747028 -0.029357 -0.534543 0.250302 0.247251 0.276205 0.236519 0.234146 0.231657 0.233790 0.295500 0.302834 0.243950 0.229603 0.230546 0.00000 -9.94224 -9.92984 -9.91958 -9.91941 -9.91915 -9.91907 -9.91795 -9.91789 -9.90568 -7.71371 -7.65562 -5.73650 -5.73145 -5.72425 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11278 -88.05351 -18.82409 -10.02404 -9.97433 -9.94224 -9.92984 -9.91958 -9.91941 -9.91915 -9.91907 -9.91795 -9.91789 -9.90568 -7.71371 -7.65562 -5.73650 -5.73145 -5.72425 -5.67887 -5.67232 -5.66645 -0.99555 -0.79267 -0.76078 -0.73113 -0.70409 -0.68681 -0.67468 -0.63426 -0.61098 -0.55957 -0.54404 -0.51963 -0.50638 -0.47537 -0.44484 -0.44246 -0.43197 -0.42443 -0.39994 -0.39470 -0.39272 -0.38464 -0.36429 -0.35577 -0.33926 -0.33568 -0.32863 -0.32183 -0.31663 -0.31046 -0.28551 -0.24846 -0.24045 -0.23786 -0.23593 -0.21039 -0.19424 -0.07741 -0.06423 -0.05108 -0.04854 -0.00917 0.01192 0.03549 0.08254 0.08890 0.10591 0.10875 0.11754 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S 0.74109 1.22729 0.97840 1.00763 1.08971 0.83210 1.79135 1.79478 1.80807 0.21187 0.21159 0.20976 0.60919 0.65013 0.81709 0.41908 0.50764 0.89902 0.74105 1.22734 0.97767 1.00926 1.07034 0.88957 1.80460 1.79373 1.79740 0.21012 0.21246 0.21213 0.77545 0.62938 0.66900 0.76561 0.43465 0.72215 1.13249 0.85917 0.96201 0.88139 1.01993 1.13477 1.23663 0.19251 0.30537 0.41777 1.17436 0.81397 0.75552 0.38872 0.88464 0.79790 0.91345 -0.17486 0.16330 -0.20295 1.17443 0.81405 0.74563 0.73147 0.86733 0.75302 0.96819 0.07795 0.10132 0.23341 1.17441 0.81404 0.75553 0.55135 0.92177 0.76575 0.91679 0.11250 0.22096 0.14159 1.17441 0.81404 0.75554 0.55093 0.91290 0.77047 0.92084 0.06031 0.24195 0.17889 1.17442 0.81415 0.75666 0.51786 0.90678 0.77045 0.92652 -0.00044 0.23259 0.12400 1.17442 0.81415 0.75661 0.51811 0.91605 0.76789 0.91981 0.06135 0.21444 0.08035 1.17444 0.81416 0.75784 0.53160 0.93225 0.76345 0.90134 0.14306 0.22302 -0.01401 1.17474 0.81403 0.79624 0.59352 0.78844 0.91361 0.75085 0.10485 0.15921 0.26655 1.17438 0.81412 0.72669 0.82327 0.75773 0.95799 0.92097 0.12417 0.27838 0.16516 1.17450 0.81423 0.76495 0.41914 0.83567 0.89343 0.84068 0.08644 0.09407 0.03652 1.17448 0.81431 0.75876 0.57600 0.84823 0.88190 0.87111 0.18363 0.19257 0.24678 0.51083 0.24545 0.51127 0.24711 0.51517 0.24923 0.51526 0.24993 0.51548 0.25351 0.51549 0.25346 0.51540 0.25166 0.50878 0.22713 0.49679 0.20185 0.51167 0.23439 0.51220 0.26377 0.51241 0.27061 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 26 S S O C C C C C C C C C C C H H H H H H H H H H H H 0.194222 0.058097 -0.142036 0.485961 -0.466793 -0.374701 -0.380286 -0.222991 -0.223188 -0.227156 -0.362037 -0.742859 0.040373 -0.547763 0.243717 0.241621 0.235600 0.234816 0.231014 0.231051 0.232938 0.264091 0.301366 0.253934 0.224027 0.216981 0.00000 4.67495253e-01 -1.27985121e+00 -3.86195221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1883 -3.2531 -0.9816 3.5997 -79.4827 -103.3724 -92.4921 7.2211 1.5027 -6.0952 12.2997 -11.5900 -0.7097 7.2211 1.5027 -6.0952 117.2323 44.5918 -66.1821 17.1513 1.0648 -26.8908 43.8262 15.5458 -20.1645 0.5471 -5934.2234 -696.9764 -583.0934 96.5861 268.1165 -121.1116 -50.2506 176.8734 -58.3390 -1213.1111 -1087.0202 -225.1988 -79.1250 55.3518 -44.7346 0 -1296.8443028 8.409E-9 4.037E-5 9.1445245,-8.6168955,-0.527629,5.3686973,1.1172041,-4.5316089 C01 [X(C11H12O1S2)] 0.4674953 -1.2798512 -0.3861952 @ -0.000042453 -0.000010337 -0.000000061 0.000005318 -0.000021101 -0.000003648 0.000180142 -0.000119389 -0.000047736 0.000045979 0.000007536 0.000018857 -0.000129656 0.000172170 0.000038334 -0.000027910 -0.000015369 0.000003353 0.000009284 -0.000010751 -0.000001794 0.000025239 0.000010229 0.000007440 -0.000020237 0.000004859 0.000005379 -0.000003602 0.000000319 -0.000023703 -0.000109197 0.000026560 0.000023588 0.000064297 0.000010767 -0.000020142 -0.000009237 -0.000036178 0.000021296 -0.000009388 -0.000010583 -0.000003218 0.000011667 -0.000020627 -0.000010752 0.000012945 -0.000023932 -0.000007569 0.000003796 0.000008313 -0.000001408 -0.000002914 0.000003699 -0.000002530 -0.000005727 0.000004850 -0.000001793 0.000003186 0.000003867 -0.000001395 0.000001709 -0.000001136 0.000002715 -0.000007071 -0.000000691 0.000007023 -0.000009263 -0.000003350 0.000006721 -0.000000371 0.000005047 -0.000005801 0.000013045 0.000012667 0.000000824 0.000000417 0.000002562 -0.000003978 212.24709999999988 AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:26SS1OC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1s2s3;s1;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000238877 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.24709999999988 0 1 AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:26SS1OC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1s2s3;s1;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12258.inp" -scrdir="/scratch/" chk=000238877-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 000238877 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 32 32 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 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| 0.000398 0.000066 0.101050 0.032962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.898717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.0838805968 180 408 180 59 59 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 26 26 26 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 0 212.24709999999988 AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:26SS1OC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1s2s3;s1;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.152419 0.000000 2.721392 2.652177 0.000000 4.446894 5.067493 2.437842 0.000000 2.949407 4.082582 1.524389 1.503948 0.000000 5.295786 5.728949 3.264566 1.417886 2.535731 0.000000 5.314739 5.769510 3.293693 1.417698 2.535698 2.445791 0.000000 6.677156 6.883449 4.492411 2.456208 3.833954 1.411872 2.825267 0.000000 6.692527 6.917946 4.514183 2.456366 3.834204 2.825475 1.412125 2.448688 0.000000 7.279357 7.411750 5.006328 2.837894 4.341835 2.447897 2.447806 1.414664 1.414461 0.000000 1.852465 1.684288 1.375236 3.744774 2.528101 4.539064 4.570428 5.821516 5.846555 6.380307 0.000000 1.913094 3.257215 4.192629 6.255994 4.788832 7.048418 7.086811 8.427475 8.460037 9.055986 2.911198 0.000000 2.837666 3.761859 4.875565 6.918615 5.502691 7.457412 7.941450 8.845707 9.258302 9.661544 3.639064 1.501338 0.000000 3.853734 5.115823 6.107332 7.990656 6.559242 8.473515 9.052111 9.873269 10.374987 10.744958 4.928362 2.524435 1.357723 0.000000 2.775635 4.384989 2.132591 2.180295 1.105128 2.711227 3.421706 4.100815 4.602238 4.873507 2.790541 4.608365 5.088597 6.011019 0.000000 2.797976 4.388224 2.133746 2.179370 1.105112 3.429986 2.698670 4.607785 4.092175 4.872276 2.798898 4.640746 5.592865 6.600355 1.807661 0.000000 5.083039 5.589250 3.341388 2.179094 2.741837 1.096635 3.439365 2.177706 3.922097 3.441500 4.428044 6.742567 6.943047 7.885006 2.507405 3.759501 0.000000 5.118301 5.662947 3.391925 2.179069 2.742046 3.439508 1.096688 3.921940 2.177791 3.441341 4.485135 6.813888 7.839029 8.954967 3.745648 2.484606 4.345039 0.000000 7.429447 7.558111 5.299513 3.447223 4.710806 2.176610 3.920651 1.095385 3.441843 2.180078 6.573529 9.130121 9.402173 10.381328 4.804294 5.561170 2.506453 5.017323 0.000000 7.453713 7.613576 5.332037 3.447290 4.710970 3.920853 2.176801 3.441964 1.095379 2.180040 6.612619 9.183166 10.082603 11.216267 5.552291 4.791604 5.017474 2.506393 4.347978 0.000000 8.373970 8.399007 6.062788 3.933595 5.437536 3.440831 3.440853 2.180463 2.180341 1.095701 7.437978 10.142764 10.733864 11.818994 5.949381 5.948153 4.346609 4.346554 2.511809 2.511926 0.000000 2.431113 4.235577 4.962289 6.841017 5.347244 7.726360 7.579312 9.106514 8.982260 9.667721 3.769931 1.101926 2.181248 2.691763 5.165846 4.998625 7.472469 7.200190 9.852937 9.648015 10.760714 0.000000 2.433994 2.616537 4.113762 6.372399 4.987271 7.227142 7.082094 8.551116 8.429219 9.087026 2.760641 1.105215 2.172479 3.307938 5.021516 4.846669 7.013869 6.746059 9.289732 9.089486 10.153324 1.818155 0.000000 3.168048 3.288205 4.609031 6.724522 5.420571 7.120266 7.810817 8.466208 9.055810 9.347606 3.429575 2.210857 1.098090 2.134906 5.017183 5.709592 6.543337 7.818874 8.948857 9.920741 10.390727 3.130699 2.532408 0.000000 4.739240 5.729114 6.782665 8.629572 7.259286 8.964014 9.773696 10.340031 11.050473 11.307171 5.654827 3.522428 2.143173 1.095364 6.626867 7.419313 8.272046 9.766434 10.751524 11.940395 12.360160 3.783363 4.216648 2.484114 0.000000 4.121345 5.800499 6.635947 8.413363 6.939067 8.998953 9.399902 10.410079 10.759237 11.216667 5.470524 2.790891 2.148483 1.097344 6.405877 6.818784 8.471894 9.213178 10.972382 11.554720 12.303248 2.500187 3.650118 3.120839 1.867923 0.000000 C11H12OS2 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 0 212.24709999999988 AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:26SS1OC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1s2s3;s1;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3269163 0.2016955 0.1931316 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= 6786 NPrTT= 33224 LenC2= 5796 LenP2D= 18224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.13D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1296.61860939930 -1296.62279945032 -0.004190051027 -1296.76414146774 -0.141342017413 -1296.78335817243 -0.019216704691 -1296.83428485037 -0.050926677938 -1296.84298259259 -0.008697742223 -1296.84418441797 -0.001201825379 -1296.84426091862 -0.000076500646 -1296.84427629248 -0.000015373868 -1296.84429464366 -0.000018351172 -1296.84429395750 0.000000686152 -1296.84429475979 -0.000000802288 -1296.84429490688 -0.000000147086 -1296.84429497117 -0.000000064291 -1296.84429497582 -0.000000004652 -1296.84429497615 -0.000000000332 -1296.84429497614 0.000000000012 -1296.84429497614 0.000000000000 -1296.84429498 18 1.292139959057e+03 -5.025136345395e+03 1.452068210765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662861. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.81D-15 1.23D-09 XBig12= 4.29D+02 1.23D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.81D-15 1.23D-09 XBig12= 1.38D+02 2.90D+00. 78 vectors produced by pass 2 Test12= 8.81D-15 1.23D-09 XBig12= 1.13D+00 1.25D-01. 78 vectors produced by pass 3 Test12= 8.81D-15 1.23D-09 XBig12= 7.16D-04 3.13D-03. 54 vectors produced by pass 4 Test12= 8.81D-15 1.23D-09 XBig12= 9.97D-08 3.07D-05. 9 vectors produced by pass 5 Test12= 8.81D-15 1.23D-09 XBig12= 8.85D-12 3.23D-07. 2 vectors produced by pass 6 Test12= 8.81D-15 1.23D-09 XBig12= 1.65D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 377 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.926 -13.792 128.448 1.589 0.006 121.504 395.324 -12.514 288.971 7.486 20.697 239.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1028.500S 2018-01-11T01:13:27.000+01:00 -88.11276 -88.05350 -18.82409 -10.02404 -9.97433 -9.94223 -9.92984 -9.91958 -9.91940 -9.91915 -9.91907 -9.91795 -9.91789 -9.90568 -7.71370 -7.65562 -5.73649 -5.73144 -5.72424 -5.67886 -5.67231 -5.66644 -0.99556 -0.79267 -0.76078 -0.73113 -0.70409 -0.68681 -0.67468 -0.63426 -0.61097 -0.55957 -0.54404 -0.51963 -0.50638 -0.47537 -0.44484 -0.44245 -0.43196 -0.42443 -0.39994 -0.39470 -0.39272 -0.38464 -0.36429 -0.35577 -0.33926 -0.33568 -0.32862 -0.32183 -0.31663 -0.31046 -0.28551 -0.24845 -0.24044 -0.23785 -0.23593 -0.21039 -0.19424 -0.07741 -0.06423 -0.05107 -0.04854 -0.00916 0.01193 0.03549 0.08255 0.08891 0.10591 0.10876 0.11754 0.11961 0.12287 0.12933 0.13320 0.14149 0.14706 0.15524 0.16056 0.16639 0.18766 0.19759 0.20916 0.21531 0.22886 0.24551 0.25603 0.25896 0.26459 0.27796 0.28112 0.28727 0.29512 0.29546 0.31376 0.32059 0.32574 0.33610 0.34333 0.34844 0.35843 0.36032 0.36460 0.37392 0.38752 0.38944 0.39432 0.39734 0.40887 0.41938 0.43114 0.46244 0.46356 0.47691 0.49947 0.50656 0.52575 0.54307 0.54978 0.57848 0.59081 0.59962 0.60377 0.60866 0.62118 0.62811 0.64923 0.65672 0.68674 0.71780 0.74288 0.76291 0.79491 0.82005 0.85090 0.86297 0.88326 0.90418 0.91264 0.93305 0.94779 0.97369 1.02005 1.02290 1.04730 1.08372 1.08864 1.09689 1.14871 1.15440 1.16338 1.20606 1.24667 1.29060 1.30750 1.32501 1.47699 1.68276 5.11356 5.11976 5.13378 5.17564 5.18680 5.29335 7.31492 7.43216 22.30386 22.36983 22.37149 22.50479 22.54058 22.57561 22.58478 22.64678 22.65529 22.67409 22.76535 41.48451 191.54474 191.67625 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 26 S S O C C C C C C C C C C C H H H H H H H H H H H H 0.194197 0.058070 -0.142050 0.485978 -0.466760 -0.374631 -0.380329 -0.222967 -0.223155 -0.227178 -0.362003 -0.742810 0.040405 -0.547783 0.243698 0.241619 0.235557 0.234828 0.231006 0.231033 0.232947 0.264075 0.301344 0.253906 0.224035 0.216968 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 S S O C C C C C C C C C C C 0.194197 0.058070 -0.142050 0.485978 0.018556 -0.139073 -0.145501 0.008039 0.007878 0.005769 -0.362003 -0.177391 0.294311 -0.106780 0.00000 -4.27014937e-01 -1.27306597e+00 -4.50676339e-01 2.46925839e+02 -1.37916919e+01 1.28448196e+02 1.58881419e+00 6.30619254e-03 1.21503697e+02 -6.6120 -0.0017 0.0010 0.0030 4.4548 9.2110 15.3230 17.4734 40.0354 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 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|A|A|A 14.2744 16.9863 40.0273 51.2782 64.7850 101.8251 129.9819 147.3380 214.7022 225.4677 282.3533 332.4626 353.9653 374.9027 401.6601 422.8526 473.4047 501.8426 529.7793 565.7216 602.7706 616.8799 701.0514 702.9974 754.4692 809.3422 831.9490 852.9529 868.7589 929.7692 936.2492 950.6417 953.8097 966.5065 977.7611 990.9441 999.7410 1013.6044 1026.6842 1088.5274 1106.5625 1148.9337 1173.6619 1177.2479 1188.7106 1216.7675 1230.9409 1253.9903 1288.1897 1326.8033 1341.5301 1388.0172 1407.2302 1434.6540 1442.0155 1463.6845 1487.1413 1597.1127 1616.7321 1651.6153 3002.5767 3004.9158 3073.7141 3090.3414 3101.4741 3124.9969 3126.2764 3126.7326 3138.7335 3152.0302 3167.6490 3201.7214 4.2557 4.5999 4.9388 5.3552 4.8854 2.8338 5.9201 6.1270 3.4899 6.0629 2.9529 2.2664 7.6584 3.4260 2.7822 3.1091 4.4685 12.3709 5.3831 2.8554 5.5168 6.3390 1.7806 2.0856 2.1943 5.7621 3.7779 1.2484 1.4681 1.5272 2.0942 1.3424 1.6115 7.8359 1.3955 5.9391 1.3420 1.1520 2.1716 1.5219 1.6135 5.4584 1.0623 1.0638 1.1210 1.3230 2.3930 1.1900 1.2145 1.2726 1.4240 8.6833 1.1075 1.1805 2.1949 1.1109 2.4215 6.1182 6.1735 4.5275 1.0562 1.0609 1.1089 1.0609 1.1018 1.0857 1.0955 1.0886 1.0920 1.0963 1.1017 1.1144 0.0005 0.0008 0.0047 0.0083 0.0121 0.0173 0.0589 0.0784 0.0948 0.1816 0.1387 0.1476 0.5653 0.2837 0.2645 0.3275 0.5900 1.8356 0.8902 0.5384 1.1810 1.4213 0.5156 0.6073 0.7359 2.2238 1.5406 0.5351 0.6528 0.7778 1.0816 0.7148 0.8638 4.3127 0.7861 3.4361 0.7903 0.6973 1.3487 1.0625 1.1640 4.2453 0.8621 0.8686 0.9333 1.1541 2.1364 1.1026 1.1874 1.3199 1.5099 9.8565 1.2922 1.4315 2.6890 1.4022 3.1552 9.1949 9.5073 7.2766 5.6102 5.6439 6.1728 5.9693 6.2444 6.2467 6.3084 6.2702 6.3382 6.4176 6.5129 6.7307 0.0300 0.2034 0.9861 0.3348 1.2667 0.9790 1.8488 0.2625 3.8264 4.4079 6.0466 1.4082 2.4137 2.5977 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