Gaussian 09 GINC-KIMIK2020 CBGUSER 000178989 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.18029999999987 0 1 AuxInfo=1/0/N:15,14,10,11,9,12,6,8,7,13,16,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SOOOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s6;s8s10;s6;s1s12;s2;s3;s4s5s13;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13541.inp" -scrdir="/scratch/" chk=000178989.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178989 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 32 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 R27 R28 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 10 11 12 12 13 14 14 14 15 15 15 13 27 7 14 8 15 16 28 16 9 10 12 8 9 11 17 11 18 19 13 20 16 21 22 23 24 25 26 1.7398 1.3413 1.3623 1.4262 1.3623 1.4262 1.3541 0.9809 1.2229 1.395 1.3948 1.4544 1.395 1.3949 1.3948 1.0881 1.3948 1.0875 1.0866 1.3549 1.0875 1.4915 1.0946 1.0947 1.0934 1.0945 1.0947 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 13 7 8 16 9 9 10 2 2 8 3 3 7 6 6 7 6 6 11 8 8 10 6 6 13 1 1 12 2 2 2 21 21 22 3 3 3 24 24 25 4 4 5 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 27 14 15 28 10 12 12 8 9 9 7 11 11 7 17 17 11 18 18 10 19 19 13 20 20 12 16 16 21 22 23 22 23 23 24 25 26 25 26 26 5 13 13 98.7942 117.0223 117.0305 111.9835 120.0008 120.0116 119.9876 120.5388 119.4652 119.9959 120.542 119.4463 120.0116 119.9922 120.4791 119.5287 120.0112 120.8866 119.1022 119.9883 120.3987 119.613 126.1919 112.9969 120.8107 122.7879 115.4053 121.8011 110.6087 110.504 108.2643 110.0893 108.6479 108.6637 110.6269 110.5034 108.257 110.0868 108.6505 108.6525 122.9395 112.3781 124.681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 14 14 7 7 7 15 15 8 8 8 28 28 10 10 12 12 9 9 12 12 9 9 10 10 2 2 9 9 2 2 8 8 3 3 7 7 6 6 18 18 6 6 20 20 1 1 12 12 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 7 7 14 14 14 8 8 15 15 15 16 16 9 9 9 9 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 12 16 8 9 21 22 23 7 11 24 25 26 5 13 7 17 7 17 11 18 11 18 13 20 13 20 3 11 3 11 6 17 6 17 10 19 10 19 8 19 8 19 1 16 1 16 4 5 4 5 -179.697 -0.5498 -90.0086 89.9607 60.7865 -61.3823 179.723 -90.0008 90.0622 60.6596 -61.5181 179.6056 -0.1956 -179.7786 0.0017 179.9059 -179.9609 -0.0566 -0.0029 -179.9523 179.9597 0.0103 -90.6633 89.0703 89.3741 -90.8923 0.0391 179.9757 -179.93 0.0067 -179.973 0.1219 -0.0036 -179.9087 179.9295 -0.0099 -0.0078 -179.9473 0.0059 179.9459 179.9562 -0.1038 -0.6843 -179.778 179.6013 0.5076 -179.5732 0.8523 -0.4167 -179.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 168 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6799 LenP2D= 22140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.68D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00440 0.00956 0.01016 0.01043 0.01351 0.01563 0.01941 0.01972 0.02122 0.02155 0.02157 0.02160 0.02183 0.02194 0.02231 0.02289 0.02550 0.02644 0.02755 0.03480 0.06099 0.10169 0.10210 0.10737 0.10819 0.12988 0.15126 0.15909 0.15963 0.16000 0.16002 0.16010 0.16055 0.16079 0.16128 0.16156 0.16225 0.20708 0.22420 0.22812 0.23731 0.23935 0.24724 0.24942 0.24997 0.25234 0.25277 0.25908 0.26471 0.28362 0.30810 0.32588 0.34271 0.34283 0.34299 0.34390 0.34422 0.34466 0.34956 0.35048 0.35135 0.35214 0.38254 0.38880 0.41697 0.42393 0.42990 0.45718 0.46337 0.49105 0.49754 0.50284 0.51112 0.52129 0.53669 0.53842 0.65463 0.90727 RFO step: Lambda=-2.50870983D-07. 1 2 3 0.00176656 0.00000160 0.00000000 0.00000132 0.00000010 0.00000010 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 R27 R28 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 A43 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 3.45153 2.63236 2.67567 2.80294 2.65904 2.80621 2.64824 1.87860 2.38633 2.70088 2.70214 2.75785 2.69989 2.65223 2.67131 2.07113 2.65743 2.06359 2.06836 2.60654 2.07497 2.80215 2.08873 2.09044 2.07948 2.08585 2.08968 2.07901 1.61881 1.99262 2.01947 1.88845 2.05344 2.03801 2.19166 2.12820 2.06715 2.08740 2.14482 2.05959 2.07765 2.12748 2.10092 2.05472 2.10420 2.10743 2.07147 2.11455 2.05617 2.11232 2.30025 2.00100 1.98193 2.19390 1.98786 2.10142 1.93903 1.91969 1.83978 1.91598 1.92885 1.91938 1.93967 1.91249 1.83634 1.91861 1.93536 1.91990 2.10828 1.99098 2.18392 -3.14133 -0.00195 -1.16078 2.01268 1.01188 -1.11315 3.10167 -1.03370 2.15934 0.95491 -1.16898 3.05078 -0.00165 3.14045 0.01697 -3.11242 -3.13632 0.01747 -0.03408 3.12113 3.12035 -0.00762 3.13287 -0.00529 -0.02146 3.12357 0.02443 3.11406 3.13380 -0.05975 3.14042 -0.01307 0.02992 -3.12356 3.13546 -0.02401 0.04328 -3.11619 0.00412 -3.11902 3.13237 0.00923 -0.00157 -3.14082 3.13661 -0.00263 -3.14150 0.00063 -0.00199 3.14013 0.00005 0.00005 0.00002 -0.00010 0.00001 -0.00010 -0.00005 0.00001 0.00019 0.00005 -0.00002 -0.00005 0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00004 0.00008 -0.00001 -0.00003 0.00000 0.00004 0.00008 -0.00007 -0.00001 0.00011 -0.00009 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00004 -0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00015 0.00008 0.00001 0.00004 0.00000 -0.00003 0.00001 0.00005 0.00005 -0.00005 -0.00025 0.00002 -0.00006 -0.00004 -0.00004 0.00000 0.00000 -0.00002 -0.00011 0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00007 0.00000 0.00012 -0.00010 0.00000 -0.00007 0.00006 0.00016 -0.00014 -0.00001 0.00021 -0.00018 -0.00002 0.00001 0.00006 -0.00007 -0.00003 -0.00004 0.00008 0.00004 -0.00006 0.00002 -0.00017 0.00013 0.00004 -0.00007 0.00001 0.00006 0.00004 0.00001 -0.00001 -0.00008 0.00005 -0.00001 0.00011 -0.00001 -0.00005 -0.00009 0.00006 -0.00003 -0.00010 0.00010 0.00000 0.00104 0.00065 -0.00007 -0.00020 0.00064 0.00071 0.00072 0.00012 0.00008 0.00061 0.00065 0.00072 0.00006 0.00007 0.00019 0.00015 -0.00004 -0.00008 -0.00012 -0.00033 0.00014 -0.00008 -0.00011 -0.00009 -0.00037 -0.00034 -0.00039 -0.00035 -0.00026 -0.00022 0.00011 0.00014 -0.00002 0.00002 0.00034 0.00033 0.00030 0.00028 -0.00013 -0.00011 0.00009 0.00010 -0.00050 -0.00009 -0.00053 -0.00012 0.00022 0.00024 -0.00014 -0.00013 0.00006 0.00014 -0.00002 -0.00032 -0.00007 -0.00034 -0.00012 0.00002 0.00016 0.00006 0.00005 0.00006 0.00001 0.00001 0.00002 0.00002 -0.00007 0.00000 0.00001 0.00010 -0.00001 -0.00010 0.00006 0.00004 -0.00001 0.00002 0.00005 0.00000 -0.00020 0.00012 0.00031 0.00004 -0.00015 0.00005 0.00009 0.00018 -0.00016 -0.00001 0.00031 -0.00025 -0.00008 0.00009 0.00000 -0.00009 0.00007 -0.00006 0.00000 0.00006 -0.00011 0.00006 0.00003 0.00004 -0.00008 0.00016 -0.00009 -0.00006 0.00018 0.00016 0.00002 -0.00024 -0.00005 -0.00007 0.00021 0.00014 0.00004 -0.00031 0.00000 -0.00007 -0.00003 0.00008 -0.00005 -0.00057 -0.00082 0.00093 0.00052 0.00059 0.00065 0.00064 0.00116 0.00136 0.00104 0.00120 0.00119 0.00013 0.00011 0.00021 0.00034 -0.00009 0.00004 -0.00025 -0.00016 0.00008 0.00017 -0.00157 -0.00134 -0.00190 -0.00167 -0.00053 -0.00074 -0.00012 -0.00032 0.00048 0.00036 0.00008 -0.00005 0.00011 0.00003 0.00029 0.00020 0.00000 0.00009 -0.00009 0.00000 -0.00020 0.00006 -0.00043 -0.00016 0.00005 0.00004 -0.00018 -0.00020 0.00011 0.00029 0.00006 -0.00031 -0.00003 -0.00033 -0.00015 0.00003 0.00021 0.00011 0.00000 -0.00019 0.00003 -0.00004 -0.00002 -0.00001 -0.00007 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00027 0.00012 0.00044 -0.00006 -0.00015 -0.00001 0.00016 0.00034 -0.00030 -0.00002 0.00052 -0.00043 -0.00010 0.00011 0.00006 -0.00016 0.00003 -0.00011 0.00008 0.00010 -0.00018 0.00008 -0.00014 0.00017 -0.00003 0.00009 -0.00008 -0.00001 0.00023 0.00017 0.00001 -0.00032 0.00000 -0.00008 0.00032 0.00014 -0.00001 -0.00039 0.00007 -0.00011 -0.00014 0.00018 -0.00004 0.00047 -0.00016 0.00086 0.00032 0.00123 0.00136 0.00136 0.00129 0.00145 0.00166 0.00185 0.00191 0.00018 0.00019 0.00040 0.00049 -0.00013 -0.00004 -0.00036 -0.00049 0.00022 0.00009 -0.00168 -0.00143 -0.00226 -0.00201 -0.00092 -0.00109 -0.00038 -0.00055 0.00059 0.00050 0.00006 -0.00004 0.00045 0.00036 0.00059 0.00049 -0.00013 -0.00002 0.00000 0.00010 -0.00070 -0.00003 -0.00096 -0.00028 0.00027 0.00027 -0.00033 -0.00033 3.45164 2.63265 2.67572 2.80263 2.65901 2.80588 2.64808 1.87863 2.38654 2.70099 2.70214 2.75766 2.69991 2.65219 2.67130 2.07111 2.65736 2.06359 2.06836 2.60653 2.07498 2.80209 2.08876 2.09046 2.07947 2.08584 2.08971 2.07900 1.61854 1.99274 2.01991 1.88839 2.05329 2.03800 2.19182 2.12854 2.06685 2.08738 2.14534 2.05916 2.07755 2.12758 2.10098 2.05456 2.10424 2.10732 2.07155 2.11465 2.05599 2.11240 2.30011 2.00117 1.98190 2.19399 1.98778 2.10141 1.93926 1.91986 1.83979 1.91566 1.92885 1.91930 1.93999 1.91263 1.83633 1.91821 1.93543 1.91979 2.10815 1.99116 2.18387 -3.14086 -0.00212 -1.15992 2.01300 1.01311 -1.11179 3.10302 -1.03241 2.16079 0.95657 -1.16713 3.05269 -0.00147 3.14063 0.01737 -3.11193 -3.13645 0.01743 -0.03444 3.12064 3.12058 -0.00753 3.13118 -0.00672 -0.02373 3.12156 0.02351 3.11298 3.13342 -0.06030 3.14101 -0.01257 0.02998 -3.12359 3.13591 -0.02365 0.04387 -3.11570 0.00400 -3.11904 3.13238 0.00934 -0.00227 -3.14084 3.13566 -0.00291 -3.14123 0.00090 -0.00232 3.13981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000033 0.005496 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.521092e-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 R27 R28 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 10 11 12 12 13 14 14 14 15 15 15 13 27 7 14 8 15 16 28 16 9 10 12 8 9 11 17 11 18 19 13 20 16 21 22 23 24 25 26 1.8265 1.393 1.4159 1.4833 1.4071 1.485 1.4014 0.9941 1.2628 1.4292 1.4299 1.4594 1.4287 1.4035 1.4136 1.096 1.4062 1.092 1.0945 1.3793 1.098 1.4828 1.1053 1.1062 1.1004 1.1038 1.1058 1.1002 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A43 13 7 8 16 9 9 10 2 2 8 3 3 7 6 6 7 6 6 11 8 8 10 6 6 13 1 1 12 2 2 2 21 21 22 3 3 3 24 24 25 4 4 5 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 27 14 15 28 10 12 12 8 9 9 7 11 11 7 17 17 11 18 18 10 19 19 13 20 20 12 16 16 21 22 23 22 23 23 24 25 26 25 26 26 5 13 13 92.7508 114.1688 115.7072 108.2001 117.6537 116.7695 125.573 121.9369 118.4391 119.599 122.889 118.0059 119.0409 121.8956 120.3739 117.727 120.5619 120.7469 118.6867 121.155 117.8098 121.0271 131.7944 114.6489 113.5565 125.7013 113.896 120.4027 111.0985 109.9901 105.4115 109.7774 110.5148 109.9723 111.1348 109.5776 105.2145 109.928 110.8881 110.0019 120.7958 114.0749 125.1293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 14 14 7 7 7 15 15 8 8 8 28 28 10 10 12 12 9 9 12 12 9 9 10 10 2 2 9 9 2 2 8 8 3 3 7 7 6 6 18 18 6 6 20 20 1 1 12 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 7 7 14 14 14 8 8 15 15 15 16 16 9 9 9 9 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 12 16 8 9 21 22 23 7 11 24 25 26 5 13 7 17 7 17 11 18 11 18 13 20 13 20 3 11 3 11 6 17 6 17 10 19 10 19 8 19 8 19 1 16 1 16 4 5 4 -179.9852 -0.112 -66.5078 115.318 57.9765 -63.7785 177.7123 -59.2266 123.7212 54.7124 -66.9774 174.7967 -0.0946 179.9344 0.9724 -178.3288 -179.6977 1.0011 -1.9525 178.8278 178.783 -0.4366 179.5 -0.3029 -1.2298 178.9673 1.3997 178.4227 179.5533 -3.4236 179.9326 -0.7486 1.7145 -178.9667 179.6486 -1.3756 2.4798 -178.5444 0.2363 -178.7065 179.4718 0.529 -0.0899 -179.9555 179.7147 -0.1509 -179.9946 0.0359 -0.114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 228.18029999999987 AuxInfo=1/0/N:15,14,10,11,9,12,6,8,7,13,16,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SOOOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s6;s8s10;s6;s1s12;s2;s3;s4s5s13;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.714193 0.000000 6.389316 2.779456 0.000000 3.943938 7.330256 8.317279 0.000000 2.987909 7.906454 8.876396 2.264888 0.000000 3.169054 3.655583 4.151891 4.171135 4.907182 0.000000 4.777715 1.362310 2.394397 6.374660 6.990868 2.416037 0.000000 5.189415 2.394378 1.362288 6.956127 7.552746 2.789646 1.394961 0.000000 3.792399 2.381430 3.664009 5.014044 5.691154 1.394987 1.394922 2.416060 0.000000 3.761360 4.151988 3.655156 5.015161 5.679309 1.394834 2.789718 2.415768 2.416066 0.000000 4.753149 3.664042 2.381099 6.375516 6.981210 2.416054 2.416168 1.394826 2.789994 1.394827 0.000000 2.723170 4.849316 5.606258 2.722877 3.615316 1.454373 3.746926 4.244019 2.467941 2.467511 3.746674 0.000000 1.739835 5.671062 6.499058 2.365577 2.407421 2.505574 4.645740 5.161531 3.376452 3.367185 4.639022 1.354851 0.000000 5.773612 1.426231 3.404228 7.978688 8.186133 4.456051 2.378139 3.232919 3.218383 4.964967 4.466566 5.562072 6.109618 0.000000 7.567228 3.404145 1.426159 9.011835 9.847134 4.966019 3.232943 2.378164 4.467172 4.456910 3.218958 6.382803 7.440625 4.274552 0.000000 2.734634 7.005464 7.954005 1.354082 1.222872 3.867553 6.041154 6.604408 4.707910 4.699218 6.034370 2.487973 1.491511 7.448889 8.833490 0.000000 3.931420 2.612298 4.541610 4.837182 5.507406 2.160951 2.150780 3.398965 1.088085 3.405346 3.878052 2.693604 3.425441 3.284504 5.278246 4.572763 0.000000 3.882416 5.239418 4.524185 4.847106 5.492615 2.164616 3.877120 3.395214 3.407506 1.087497 2.145626 2.699808 3.415995 6.022755 5.258025 4.564255 4.312989 0.000000 5.473336 4.548891 2.626194 7.129307 7.696488 3.398055 3.403469 2.158689 3.876533 2.150337 1.086558 4.616019 5.442842 5.285760 3.299029 6.790188 4.964601 2.460670 0.000000 3.726888 5.310761 6.113537 2.383267 3.939068 2.129267 4.265606 4.774689 3.010477 3.022791 4.274318 1.087528 2.127849 6.198526 6.685371 2.718433 3.120848 3.149145 5.101670 0.000000 5.907893 2.081190 2.973242 8.486066 8.557412 4.741812 2.686258 3.078999 3.703851 4.974684 4.271617 5.953332 6.449943 1.094622 4.015836 7.861620 4.015119 5.980821 4.926042 6.681233 0.000000 5.057379 2.079935 4.176821 7.394485 7.407705 4.257277 2.688910 3.717014 3.063369 4.970805 4.749375 5.152551 5.499909 1.094659 5.172076 6.769224 2.903805 5.980939 5.650542 5.863590 1.794332 0.000000 6.760570 2.051135 4.097613 8.811344 9.064875 5.429957 3.282216 4.133884 4.119568 5.983153 5.440796 6.490341 7.054089 1.093413 4.729259 8.335614 4.024712 7.054856 6.228089 7.049995 1.777401 1.777607 0.000000 7.725759 2.973530 2.081291 8.874654 9.845642 4.975191 3.078621 2.685658 4.271836 4.741934 3.703609 6.329850 7.452541 4.016750 1.094544 8.792180 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74099 1.22744 0.97652 1.00866 1.06816 0.91691 1.79779 1.80716 1.79417 0.20985 0.20979 0.21159 0.71014 0.81015 0.64755 0.56046 0.86092 0.43062 1.13214 0.85962 0.92906 0.88628 1.27363 1.04992 1.16929 0.40356 0.19542 0.37754 1.13214 0.85962 0.92898 0.88696 0.99547 1.32840 1.16887 0.15702 0.44262 0.37137 1.13226 0.85947 0.95063 0.86445 1.12429 1.25222 1.10721 0.32535 0.47999 0.30900 1.13247 0.85921 0.97213 0.84625 1.17213 1.04651 1.18375 0.29753 0.36374 0.36790 1.17427 0.81389 0.75491 0.39546 0.91346 0.90824 0.82091 -0.13293 -0.14257 0.12219 1.17433 0.81386 0.76969 0.28269 0.90111 0.83901 0.84127 -0.01284 0.00251 0.14975 1.17433 0.81387 0.76844 0.30708 0.79256 0.94129 0.84861 -0.02481 0.03895 0.15823 1.17432 0.81392 0.74978 0.55012 0.91193 0.91401 0.81942 0.11159 0.21831 0.24320 1.17435 0.81401 0.75065 0.54437 0.92347 0.90875 0.80281 0.10224 0.15333 0.20123 1.17434 0.81401 0.75302 0.52205 0.92487 0.90551 0.80922 0.02931 0.16535 0.23299 1.17432 0.81394 0.75118 0.53268 0.92142 0.78051 0.92198 0.03427 0.20474 0.13281 1.17433 0.81399 0.75040 0.58334 0.90317 0.85168 0.87528 0.12191 0.23458 -0.04811 1.17431 0.81432 0.74855 0.67237 0.97492 0.82925 0.85533 0.19392 0.12238 0.14572 1.17431 0.81433 0.74856 0.67123 0.87953 0.93183 0.84777 0.15451 0.16843 0.14190 1.17453 0.81393 0.80778 0.14188 0.93337 0.75391 0.79587 0.12844 0.14294 0.07992 0.51440 0.21903 0.51827 0.23409 0.51595 0.23204 0.51062 0.20244 0.51700 0.24672 0.51890 0.26315 0.51746 0.25164 0.51716 0.24785 0.51926 0.26740 0.51747 0.25046 0.50316 0.33877 0.47581 0.13300 0.1226 -0.8387 1.7039 1.9031 -91.0831 -91.8682 -101.2131 -1.5906 6.9375 -2.5527 3.6384 2.8533 -6.4917 -1.5906 6.9375 -2.5527 -51.4518 -11.3106 40.5904 -33.6180 -38.3755 77.4243 14.6828 -4.6463 4.8163 4.7409 -5012.2832 -824.1097 -565.9731 -109.4640 376.5237 -71.6936 47.2331 98.4804 15.3639 -971.8699 -911.0037 -247.1977 -47.5637 46.5607 3.8854 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 0 0 228.18029999999987 AuxInfo=1/0/N:15,14,10,11,9,12,6,8,7,13,16,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SOOOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s6;s8s10;s6;s1s12;s2;s3;s4s5s13;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.170673 0.000000 6.965093 2.941998 0.000000 4.062930 7.052573 8.409409 0.000000 3.017369 8.518957 9.203752 2.317452 0.000000 3.440569 3.750970 4.270770 4.187887 5.012294 0.000000 5.826436 1.415902 2.490879 6.229326 7.425725 2.476350 0.000000 5.713811 2.487209 1.407105 7.007055 7.821492 2.864733 1.428718 0.000000 4.858857 2.422253 3.754767 4.826905 6.113413 1.429242 1.403499 2.447834 0.000000 3.262416 4.250877 3.719147 5.285801 5.597936 1.429911 2.835539 2.456149 2.446310 0.000000 4.572495 3.760592 2.417890 6.588261 7.003796 2.463140 2.449548 1.413598 2.809151 1.406250 0.000000 2.859864 4.877921 5.727792 2.754009 3.659621 1.459391 3.771091 4.320910 2.459974 2.569516 3.835756 0.000000 1.826470 6.222527 6.766745 2.420345 2.438937 2.591421 5.044052 5.382659 3.800657 3.213398 4.611158 1.379320 0.000000 8.025167 1.483252 3.164335 7.983928 9.436210 4.697410 2.434033 3.117018 3.468028 5.049494 4.402071 5.836017 7.149052 0.000000 7.932569 3.071305 1.484983 9.096606 10.035899 5.115465 3.095037 2.449056 4.400740 4.743346 3.545894 6.519592 7.622015 3.484724 0.000000 2.780104 7.294761 8.156585 1.401387 1.262791 3.902208 6.250501 6.756647 4.907217 4.683718 6.072440 2.484246 1.482836 8.226013 8.953782 0.000000 5.404905 2.602307 4.631359 4.471991 6.121073 2.197281 2.145310 3.428426 1.095993 3.449571 3.904796 2.664882 4.036799 3.635033 5.110738 4.864556 0.000000 2.464144 5.342693 4.572539 5.325460 5.172367 2.198570 3.927200 3.432746 3.448178 1.092004 2.155058 2.848056 2.995439 6.104056 5.623639 4.460333 4.373089 0.000000 4.939251 4.635820 2.599598 7.467700 7.631410 3.461394 3.430453 2.154051 3.903376 2.182260 1.094530 4.744007 5.330822 5.131311 3.739829 6.813147 4.998795 2.494697 0.000000 3.810024 4.829806 6.221590 2.252609 3.845542 2.161508 3.979463 4.834598 2.576125 3.496798 4.623543 1.098029 2.078164 5.799833 6.892206 2.582980 2.303137 3.915405 5.614821 0.000000 8.149829 2.145242 2.489477 8.617870 9.866765 4.985835 2.715714 2.854274 3.949539 5.023771 4.122551 6.265551 7.506146 1.105310 2.955813 8.701608 4.368871 6.022924 4.649056 6.405305 0.000000 7.789648 2.132037 3.830534 7.555939 9.034385 4.575396 2.742592 3.531631 3.428296 5.044400 4.608570 5.566480 6.843064 1.106214 4.429650 7.838941 3.481345 6.048861 5.391166 5.472348 1.809107 0.000000 9.015803 2.068442 3.957218 8.682812 10.280614 5.629148 3.328750 4.072108 4.307447 6.067378 5.414791 6.696627 8.043941 1.100413 3.928065 9.046042 4.284610 7.138232 6.127492 6.540039 1.812490 1.807260 0.000000 8.167413 2.351767 2.146046 8.817179 9.991112 5.074555 2.811450 2.715873 4.103509 5.013569 4.008540 6.397500 7.609169 2.889186 1.103785 8.844049 4.607539 5.997567 4.450969 6.596287 2.664117 3.926064 3.138430 0.000000 7.711328 3.720314 2.128024 9.067577 9.872989 5.158351 3.514456 2.782138 4.631622 4.694625 3.571906 6.508344 7.512994 4.417924 1.105813 8.846264 5.384867 5.471805 3.667417 6.947336 3.993319 5.328571 4.872709 1.809201 0.000000 8.862059 3.874918 2.067130 10.145893 11.057999 6.117590 4.049429 3.331511 5.404322 5.654649 4.362362 7.544312 8.632368 3.941779 1.100167 9.986422 6.100811 6.485418 4.367344 7.929821 3.209643 4.908317 4.244013 1.815117 1.807058 0.000000 1.392986 8.350107 8.336563 3.895491 2.120603 4.601009 7.056475 7.058361 5.967066 4.621530 5.956267 3.686196 2.349597 9.221941 9.277660 2.494240 6.347238 3.856888 6.328219 4.407517 9.420603 8.918249 10.185194 9.462586 9.037186 10.227348 0.000000 4.735197 7.979574 9.402197 0.994113 2.362582 5.180777 7.202706 8.000482 5.799230 6.253824 7.571280 3.741452 3.263328 8.896993 10.074103 1.955096 5.383149 6.233332 8.433768 3.223524 9.562947 8.437467 9.560343 9.772344 10.033142 11.127261 4.301163 0.000000 1.0660687 0.1984356 0.1722531 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6720 LenP2D= 21824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.27D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1123.96031361232 -1123.97278553658 -0.012471924261 -1124.19545577597 -0.222670239389 -1124.19236410765 0.003091668321 -1124.24939618324 -0.057032075589 -1124.26340059018 -0.014004406939 -1124.26448317700 -0.001082586825 -1124.26458179431 -0.000098617304 -1124.26459508127 -0.000013286965 -1124.26458102609 0.000014055180 -1124.26458066848 0.000000357613 -1124.26458128333 -0.000000614845 -1124.26458134310 -0.000000059774 -1124.26458138237 -0.000000039268 -1124.26458138369 -0.000000001320 -1124.26458138377 -0.000000000083 -1124.26458138377 0.000000000003 -1124.26458138 17 1.121109638806e+03 -4.988211785995e+03 1.571377791871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.82264074e-02 -3.29980052e-01 6.70351428e-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 27 28 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.035265054 0.009977876 -0.033170161 -0.021871298 0.009282367 0.031842084 -0.023915192 0.011847704 -0.030313704 -0.005262654 -0.013014384 0.028403359 0.039964152 0.017180479 -0.029770712 0.001729570 0.003291050 -0.005098257 0.015569780 -0.000767918 -0.002317865 0.008647694 -0.012604723 0.000983098 0.002641726 0.006782440 0.003281289 -0.000873126 -0.012848412 -0.006840703 0.003073891 -0.009451991 -0.001561660 0.006765260 -0.003723795 0.012726552 0.017241707 -0.008771751 0.021893692 -0.003992747 0.011478672 -0.011527690 -0.010513648 -0.003988244 0.011300555 -0.038106444 -0.006579070 0.007456674 0.000813930 0.004353534 0.001755852 0.004942939 -0.002514645 -0.001107061 -0.005197807 -0.003079679 -0.002798744 0.011435803 -0.000426910 0.004663127 -0.002490849 -0.001974953 -0.008371401 0.007836677 0.004222244 -0.004346932 -0.003195170 0.002193166 0.004395710 0.000368606 0.003079331 0.008603689 0.001820193 -0.009120729 0.004083958 -0.003949208 0.001161878 -0.004106085 0.021186975 0.003228475 -0.001186216 0.010594296 0.000787988 0.001127553 0.039964152 0.013254241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1124.29962979278 -1124.29964187699 -0.000012084209 -1124.29964156637 0.000000310619 -1124.29964194882 -0.000000382454 -1124.29964195733 -0.000000008507 -1124.29964196280 -0.000000005470 -1124.29964196330 -0.000000000505 -1124.29964196333 -0.000000000027 -1124.29964196333 0.000000000000 -1124.29964196 9 1.119842462200e+03 -4.927309381843e+03 1.541565031405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.096840 -18.819796 -18.793784 -18.789905 -18.776150 -10.049432 -9.974342 -9.970806 -9.957981 -9.948534 -9.948204 -9.932481 -9.929426 -9.919045 -9.917016 -9.916672 -7.699463 -5.722189 -5.717461 -5.708805 -1.026073 -0.974677 -0.954361 -0.944009 -0.794119 -0.762602 -0.708053 -0.693291 -0.668157 -0.643995 -0.628871 -0.599586 -0.563538 -0.545561 -0.514135 -0.479943 -0.473049 -0.456265 -0.441790 -0.425804 -0.419330 -0.410974 -0.407481 -0.407299 -0.396009 -0.387249 -0.386397 -0.369850 -0.363306 -0.346987 -0.345735 -0.327370 -0.314192 -0.307521 -0.303015 -0.289097 -0.280837 -0.261668 -0.247069 -0.242991 -0.224985 -0.217313 -0.191526 -0.106440 -0.046959 -0.031909 -0.004056 0.018032 0.028105 0.036623 0.042316 0.047897 0.085317 0.103471 0.106747 0.116441 0.125087 0.143802 0.148408 0.153345 0.157094 0.163968 0.166383 0.173266 0.174197 0.195379 0.197871 0.204735 0.218711 0.222797 0.232123 0.245072 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15.954683 15.958555 15.958465 15.954946 15.953722 15.953109 15.953894 15.954415 18.390477 17.451604 17.457420 17.471795 2.499308 2.439563 2.619541 2.836129 1.561804 1.747371 1.778266 1.694056 1.941222 1.704307 1.654451 1.845050 1.470287 1.822094 1.775894 1.584404 1.405498 1.675515 1.617574 1.591594 1.260259 2.010871 1.357564 1.434454 1.303407 1.255917 1.350268 1.587671 1.454112 2.072542 1.191865 1.560715 1.544285 1.810304 1.858491 2.040268 2.110708 1.926623 2.469831 1.560157 2.061498 1.866456 1.722988 1.823920 1.484289 1.916569 1.931991 2.013509 1.952104 1.926672 1.619930 1.944053 1.606504 1.356429 1.619407 1.593985 1.238096 1.427249 1.842725 1.569705 1.292418 1.700335 1.630299 1.209304 1.395848 2.222532 2.180434 1.772956 1.346218 1.466165 1.225698 1.317143 1.446395 1.303847 1.455411 1.302630 1.565691 1.837538 2.035851 1.696554 1.608621 1.566767 1.480048 2.168779 2.163617 1.817055 2.041031 1.635388 1.479181 1.844098 1.906981 1.708071 2.359079 2.675903 2.428216 1.685400 2.098315 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74102 1.22738 0.97744 1.00787 1.07385 0.91425 1.79519 1.80179 1.79970 0.21034 0.21094 0.21119 0.67221 0.73651 0.71077 0.54890 0.74017 0.68035 1.13234 0.85941 0.94085 0.91821 1.17750 1.11183 1.13449 0.33583 0.30226 0.39264 1.13233 0.85941 0.94127 0.91279 0.98354 1.30564 1.13693 0.19762 0.46002 0.36069 1.13235 0.85940 0.95284 0.88864 1.13569 1.17952 1.13366 0.36051 0.41838 0.37209 1.13254 0.85916 0.97406 0.86492 1.10306 1.11378 1.15497 0.26553 0.39452 0.41065 1.17435 0.81394 0.75581 0.41330 0.90447 0.84179 0.86199 -0.12783 -0.04226 -0.14691 1.17440 0.81390 0.76227 0.35813 0.88620 0.82632 0.83154 -0.04963 0.11198 0.07656 1.17444 0.81392 0.76868 0.34685 0.77762 0.86436 0.89038 -0.03490 0.12123 0.08585 1.17437 0.81392 0.74967 0.59144 0.91194 0.84001 0.86582 0.16948 0.21660 0.21312 1.17438 0.81399 0.75223 0.57425 0.92879 0.82715 0.85554 0.11292 0.17619 0.14189 1.17437 0.81402 0.75072 0.56149 0.91933 0.83293 0.86968 0.03056 0.20745 0.19728 1.17438 0.81391 0.75440 0.56824 0.91389 0.83028 0.86154 -0.04399 0.16588 0.16077 1.17436 0.81394 0.72961 0.72042 0.90905 0.84208 0.83596 0.09730 0.13043 0.08851 1.17438 0.81432 0.74672 0.69707 0.89378 0.81625 0.91531 0.17271 0.12228 0.17647 1.17437 0.81431 0.74720 0.69999 0.86380 0.94289 0.81967 0.15648 0.18629 0.12511 1.17462 0.81392 0.80461 0.19326 0.91482 0.75743 0.76877 0.11721 0.11686 0.09699 0.51073 0.23484 0.51342 0.23324 0.51062 0.23584 0.50926 0.21676 0.51032 0.23936 0.51246 0.26107 0.51381 0.25282 0.50893 0.23133 0.51242 0.25959 0.51377 0.25351 0.47531 0.34995 0.47108 0.13866 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 27 28 S O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.059876 -0.305360 -0.290251 -0.433084 -0.273194 0.551354 0.208313 0.191575 -0.546372 -0.357331 -0.357832 -0.199309 -0.341660 -0.529281 -0.530119 0.241524 0.254424 0.253343 0.253548 0.273984 0.250318 0.226468 0.233372 0.259736 0.227993 0.232715 0.174740 0.390262 0.00000 -1.03493448e+00 6.15865486e-01 5.43696355e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6305 1.5654 1.3819 3.3586 -91.7129 -95.7007 -102.7297 4.4448 3.8908 3.0707 5.0015 1.0137 -6.0153 4.4448 3.8908 3.0707 -167.5101 70.6873 44.3492 -42.8129 56.1639 69.7129 2.3349 13.2889 13.2274 14.7244 -5949.9026 -842.0626 -673.1442 537.2246 250.4922 299.1357 -241.8960 158.4039 -241.4521 -1045.3851 -1073.5937 -237.4022 -13.0526 27.6413 122.1678 0 -1124.299642 6.581E-9 5.486E-5 3.7185226,0.7536799,-4.4722025,3.3045846,2.8927069,2.2829969 C01 [X(C11H12O4S1)] -1.0349345 0.6158655 0.5436964 @ -0.000045166 -0.000051374 -0.000039253 -0.000024306 0.000114802 -0.000045369 -0.000044308 -0.000081389 0.000071900 0.000012477 -0.000038302 -0.000025732 0.000169223 -0.000063227 -0.000041219 0.000135409 -0.000069949 -0.000028728 0.000021343 -0.000049500 -0.000008342 0.000008469 0.000023833 0.000016816 -0.000079006 0.000023377 0.000026926 -0.000047998 0.000032163 -0.000005525 0.000008979 0.000014948 -0.000005328 -0.000081650 0.000037703 0.000009448 0.000061964 0.000044749 0.000045568 0.000055646 -0.000105040 0.000089504 0.000055019 0.000067930 -0.000131084 -0.000241909 0.000103158 0.000049658 -0.000003746 -0.000001953 -0.000000756 0.000003882 -0.000003060 0.000009410 -0.000007611 0.000008635 0.000001127 0.000011204 -0.000004568 0.000001348 -0.000003935 0.000018048 -0.000013348 -0.000015357 0.000005488 -0.000016442 0.000003635 0.000004712 -0.000005834 -0.000011523 -0.000029239 0.000011828 -0.000001747 -0.000001420 0.000025564 0.000001349 -0.000019961 0.000000981 0.000048724 0.000012350 0.000009072 0.000010939 0.000007086 -0.000002189 228.18029999999987 AuxInfo=1/0/N:15,14,10,11,9,12,6,8,7,13,16,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SOOOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s6;s8s10;s6;s1s12;s2;s3;s4s5s13;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000178989 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.18029999999987 0 1 AuxInfo=1/0/N:15,14,10,11,9,12,6,8,7,13,16,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SOOOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s6;s8s10;s6;s1s12;s2;s3;s4s5s13;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9331.inp" -scrdir="/scratch/" chk=000178989-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178989 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 32 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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| 0.000235 0.000059 0.034649 0.010264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.974646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.6022171729 192 444 192 63 63 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 28 28 28 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 0 0 228.18029999999987 AuxInfo=1/0/N:15,14,10,11,9,12,6,8,7,13,16,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SOOOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s6;s8s10;s6;s1s12;s2;s3;s4s5s13;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.170673 0.000000 6.965093 2.941999 0.000000 4.062930 7.052573 8.409409 0.000000 3.017369 8.518957 9.203752 2.317452 0.000000 3.440569 3.750970 4.270769 4.187887 5.012294 0.000000 5.826436 1.415901 2.490879 6.229326 7.425725 2.476350 0.000000 5.713812 2.487209 1.407105 7.007056 7.821492 2.864733 1.428718 0.000000 4.858857 2.422253 3.754767 4.826906 6.113413 1.429242 1.403499 2.447833 0.000000 3.262416 4.250877 3.719147 5.285801 5.597935 1.429911 2.835540 2.456150 2.446311 0.000000 4.572495 3.760593 2.417891 6.588262 7.003796 2.463139 2.449549 1.413598 2.809151 1.406250 0.000000 2.859865 4.877921 5.727792 2.754009 3.659621 1.459391 3.771091 4.320910 2.459974 2.569516 3.835756 0.000000 1.826471 6.222527 6.766745 2.420344 2.438937 2.591422 5.044052 5.382659 3.800657 3.213398 4.611158 1.379320 0.000000 8.025167 1.483252 3.164336 7.983929 9.436210 4.697410 2.434032 3.117018 3.468028 5.049494 4.402071 5.836016 7.149052 0.000000 7.932569 3.071305 1.484983 9.096606 10.035899 5.115464 3.095036 2.449055 4.400740 4.743346 3.545894 6.519592 7.622015 3.484724 0.000000 2.780104 7.294761 8.156586 1.401387 1.262790 3.902209 6.250502 6.756648 4.907218 4.683718 6.072440 2.484246 1.482836 8.226014 8.953782 0.000000 5.404905 2.602306 4.631360 4.471991 6.121073 2.197281 2.145311 3.428426 1.095993 3.449571 3.904797 2.664882 4.036799 3.635033 5.110738 4.864556 0.000000 2.464144 5.342693 4.572539 5.325460 5.172367 2.198570 3.927201 3.432747 3.448177 1.092003 2.155058 2.848056 2.995439 6.104056 5.623639 4.460332 4.373089 0.000000 4.939252 4.635820 2.599598 7.467700 7.631410 3.461394 3.430454 2.154051 3.903375 2.182260 1.094530 4.744007 5.330822 5.131311 3.739829 6.813148 4.998795 2.494698 0.000000 3.810025 4.829806 6.221591 2.252610 3.845541 2.161508 3.979463 4.834598 2.576126 3.496798 4.623543 1.098028 2.078163 5.799833 6.892206 2.582981 2.303137 3.915405 5.614821 0.000000 8.149829 2.145242 2.489477 8.617870 9.866764 4.985834 2.715713 2.854273 3.949539 5.023770 4.122551 6.265550 7.506145 1.105310 2.955814 8.701608 4.368871 6.022924 4.649055 6.405304 0.000000 7.789648 2.132037 3.830535 7.555940 9.034385 4.575396 2.742592 3.531630 3.428296 5.044400 4.608571 5.566480 6.843064 1.106215 4.429651 7.838942 3.481344 6.048861 5.391166 5.472349 1.809108 0.000000 9.015804 2.068443 3.957218 8.682813 10.280614 5.629149 3.328750 4.072108 4.307447 6.067379 5.414791 6.696627 8.043941 1.100413 3.928065 9.046043 4.284611 7.138233 6.127492 6.540039 1.812490 1.807260 0.000000 8.167413 2.351768 2.146047 8.817179 9.991112 5.074555 2.811450 2.715873 4.103509 5.013569 4.008540 6.397500 7.609169 2.889186 1.103786 8.844050 4.607539 5.997567 4.450969 6.596288 2.664117 3.926064 3.138430 0.000000 7.711328 3.720314 2.128024 9.067577 9.872989 5.158350 3.514456 2.782138 4.631622 4.694626 3.571906 6.508344 7.512994 4.417924 1.105813 8.846264 5.384868 5.471805 3.667417 6.947336 3.993319 5.328572 4.872709 1.809201 0.000000 8.862059 3.874918 2.067130 10.145893 11.057999 6.117589 4.049429 3.331510 5.404321 5.654649 4.362362 7.544312 8.632368 3.941779 1.100167 9.986422 6.100811 6.485418 4.367344 7.929821 3.209642 4.908317 4.244012 1.815116 1.807057 0.000000 1.392985 8.350107 8.336563 3.895490 2.120603 4.601009 7.056475 7.058362 5.967066 4.621529 5.956267 3.686196 2.349597 9.221941 9.277659 2.494240 6.347237 3.856888 6.328219 4.407517 9.420603 8.918249 10.185194 9.462585 9.037186 10.227347 0.000000 4.735198 7.979574 9.402198 0.994113 2.362582 5.180778 7.202707 8.000483 5.799231 6.253825 7.571280 3.741453 3.263328 8.896994 10.074103 1.955097 5.383149 6.233333 8.433769 3.223524 9.562947 8.437467 9.560343 9.772344 10.033143 11.127261 4.301163 0.000000 C11H12O4S 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 0 0 228.18029999999987 AuxInfo=1/0/N:15,14,10,11,9,12,6,8,7,13,16,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SOOOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s6;s8s10;s6;s1s12;s2;s3;s4s5s13;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0660685 0.1984356 0.1722531 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= 7750 NPrTT= 39152 LenC2= 6720 LenP2D= 21824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.27D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1124.01069134483 -1123.98337500025 0.027316344576 -1124.20783478203 -0.224459781783 -1124.14892951057 0.058905271463 -1124.28517070831 -0.136241197737 -1124.29844819599 -0.013277487686 -1124.29941486322 -0.000966667229 -1124.29967611324 -0.000261250019 -1124.29969492024 -0.000018806998 -1124.29961246119 0.000082459050 -1124.29961196022 0.000000500968 -1124.29961269301 -0.000000732791 -1124.29961275233 -0.000000059313 -1124.29961279565 -0.000000043322 -1124.29961280020 -0.000000004557 -1124.29961280045 -0.000000000241 -1124.29961280049 -0.000000000047 -1124.29961280048 0.000000000012 -1124.29961280 18 1.119842637011e+03 -4.927309661612e+03 1.541565194628e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255524. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.34D-15 1.15D-09 XBig12= 1.33D+03 3.19D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.34D-15 1.15D-09 XBig12= 3.79D+02 3.12D+00. 84 vectors produced by pass 2 Test12= 9.34D-15 1.15D-09 XBig12= 1.29D+00 1.05D-01. 84 vectors produced by pass 3 Test12= 9.34D-15 1.15D-09 XBig12= 9.31D-04 2.87D-03. 64 vectors produced by pass 4 Test12= 9.34D-15 1.15D-09 XBig12= 1.61D-07 3.64D-05. 11 vectors produced by pass 5 Test12= 9.34D-15 1.15D-09 XBig12= 1.23D-11 4.39D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.15D-09 XBig12= 1.94D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.446 -2.193 154.577 -1.997 5.308 73.737 659.482 -21.817 318.210 -3.568 26.643 113.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1322.700S 2017-09-12T16:56:36.000+02:00 -88.09684 -18.81980 -18.79377 -18.78990 -18.77615 -10.04943 -9.97433 -9.97080 -9.95798 -9.94853 -9.94821 -9.93248 -9.92943 -9.91904 -9.91701 -9.91667 -7.69946 -5.72219 -5.71746 -5.70881 -1.02607 -0.97467 -0.95436 -0.94401 -0.79412 -0.76260 -0.70805 -0.69329 -0.66816 -0.64400 -0.62887 -0.59958 -0.56353 -0.54556 -0.51413 -0.47994 -0.47305 -0.45626 -0.44179 -0.42580 -0.41933 -0.41097 -0.40748 -0.40730 -0.39601 -0.38725 -0.38640 -0.36985 -0.36331 -0.34699 -0.34573 -0.32737 -0.31419 -0.30752 -0.30301 -0.28910 -0.28084 -0.26166 -0.24707 -0.24299 -0.22498 -0.21731 -0.19152 -0.10644 -0.04695 -0.03191 -0.00405 0.01804 0.02810 0.03663 0.04232 0.04789 0.08533 0.10348 0.10675 0.11644 0.12509 0.14380 0.14841 0.15334 0.15709 0.16397 0.16638 0.17326 0.17420 0.19539 0.19786 0.20474 0.21870 0.22279 0.23211 0.24508 0.25489 0.25890 0.26325 0.27151 0.27836 0.29254 0.29881 0.31591 0.32727 0.33061 0.33115 0.34127 0.35392 0.36590 0.37189 0.38201 0.39101 0.39971 0.40684 0.41149 0.41704 0.42614 0.43971 0.45016 0.45809 0.46471 0.47633 0.48769 0.50440 0.52143 0.53492 0.55965 0.56823 0.57686 0.58837 0.60572 0.61628 0.63592 0.65305 0.67841 0.69782 0.71164 0.73217 0.75176 0.76204 0.77123 0.80050 0.81060 0.81578 0.83171 0.85953 0.86766 0.88380 0.90229 0.92028 0.93367 0.95123 0.96678 0.97702 0.98514 1.00834 1.04546 1.04917 1.06703 1.08904 1.10349 1.12073 1.13325 1.13643 1.16964 1.19058 1.19346 1.27879 1.31619 1.41413 1.43416 1.55489 1.70481 1.71720 1.74771 5.09176 5.14142 5.24284 7.46094 22.25050 22.42849 22.50214 22.50374 22.52811 22.56440 22.59334 22.63862 22.71210 22.74896 22.77856 41.44264 41.53213 41.53940 41.55435 191.71860 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 27 28 S O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.059850 -0.305345 -0.290353 -0.433065 -0.273186 0.551442 0.208249 0.191913 -0.546255 -0.357295 -0.358081 -0.199288 -0.341745 -0.529373 -0.530297 0.241518 0.254393 0.253300 0.253564 0.273978 0.250329 0.226485 0.233392 0.259780 0.228022 0.232763 0.174738 0.390264 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O C C C C C C C C C C C 0.114889 -0.305345 -0.290353 -0.042801 -0.273186 0.551442 0.208249 0.191913 -0.291862 -0.103994 -0.104516 0.074690 -0.341745 0.180833 0.190268 0.241518 0.00000 -1.12268123e+00 6.95404127e-01 4.90923207e-02 3.16446189e+02 -2.19293077e+00 1.54577298e+02 -1.99658991e+00 5.30816742e+00 7.37366322e+01 -14.3639 -5.0930 0.0009 0.0013 0.0022 2.7426 27.6534 41.7499 72.1498 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 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|A|A|A|A|A|A 27.2998 41.6402 72.1424 86.9821 99.7961 108.8438 125.8163 154.0807 158.1651 179.3046 198.6703 217.6477 240.9318 282.4458 303.2624 349.3713 357.2441 389.7937 407.8932 420.6424 468.3078 488.7523 550.1912 564.2337 566.7466 618.2994 636.9592 654.2200 708.8549 718.7946 751.0014 756.9560 827.5130 847.0149 885.3275 896.4269 940.9170 942.7070 956.1186 960.6542 982.4460 1089.1187 1104.6412 1112.5954 1113.9574 1149.7592 1155.7159 1168.3227 1211.1038 1251.6066 1283.1158 1323.1492 1325.8211 1385.3447 1403.8055 1423.8080 1441.2278 1457.4448 1460.0451 1475.8196 1485.8775 1486.9492 1553.0994 1591.7757 1600.7982 1613.5640 2360.1772 2972.4982 2979.9053 3067.9763 3079.3312 3121.0874 3123.1032 3128.1292 3144.5743 3157.2529 3184.0638 3538.6428 6.0199 4.4797 5.8239 7.0653 4.7702 2.9261 3.2168 1.1212 1.1207 3.9034 7.6164 6.3260 4.8114 6.0505 6.8800 1.9730 1.8780 3.4174 5.6726 8.9789 2.7874 3.4863 6.4239 1.3588 4.3033 4.6535 3.1961 5.1323 7.4907 5.7370 3.4175 5.1966 1.5290 1.3566 1.5936 3.7535 1.5670 7.2686 1.4352 5.2456 4.0369 2.7117 1.9169 1.2757 1.2570 1.3536 1.4020 1.4708 1.7341 2.7142 2.5543 2.3118 2.4691 2.7415 2.3256 1.1823 1.3608 1.0528 1.0676 1.0573 2.2233 1.1809 6.2131 7.6743 6.7911 6.8960 1.0370 1.0306 1.0307 1.1047 1.1040 1.0876 1.1025 1.1035 1.0917 1.0892 1.0950 1.0643 0.0026 0.0046 0.0179 0.0315 0.0280 0.0204 0.0300 0.0157 0.0165 0.0739 0.1771 0.1766 0.1646 0.2844 0.3728 0.1419 0.1412 0.3059 0.5561 0.9360 0.3602 0.4907 1.1457 0.2549 0.8144 1.0482 0.7640 1.2942 2.2176 1.7464 1.1357 1.7543 0.6169 0.5734 0.7359 1.7771 0.8174 3.8059 0.7730 2.8522 2.2957 1.8951 1.3781 0.9304 0.9190 1.0543 1.1034 1.1829 1.4986 2.5051 2.4778 2.3846 2.5572 3.0999 2.7002 1.4121 1.6653 1.3176 1.3409 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