Gaussian 09 GINC-KIMIK2031 CBGUSER 000167427 EM64L-G09RevD.01 9-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 209.61239999999992 0 1 AuxInfo=1/0/N:9,10,13,7,12,8,11,1,5,4,6,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.2,11.2,12.1/rA:23ClSO1N2NN2CC3CCC3C3CHHHHHHHHHH/rB:;;;;s4;;s2s4s7;s7;s7;s2s5s6;s3s5;s1s12;s7;s9;s9;s9;s10;s10;s10;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16215.inp" -scrdir="/scratch/" chk=000167427.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 000167427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 5 5 5 6 7 7 7 7 9 9 9 10 10 10 12 13 13 13 8 11 12 6 8 11 12 21 11 8 9 10 14 15 16 17 18 19 20 13 22 23 1.7707 1.6936 1.7155 1.2281 1.3839 1.2908 1.3678 1.4064 1.0166 1.3159 1.5208 1.5304 1.5305 1.0987 1.0957 1.0952 1.0956 1.0956 1.0951 1.0958 1.5111 1.0926 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 11 11 12 4 8 8 8 9 9 10 2 2 4 7 7 7 15 15 16 7 7 7 18 18 19 2 2 5 3 3 5 1 1 1 12 12 22 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 8 12 21 21 11 9 10 14 10 14 14 4 7 7 15 16 17 16 17 17 18 19 20 19 20 20 5 6 6 5 13 13 12 22 23 22 23 23 85.6158 110.1685 126.9603 114.682 118.3577 111.7549 111.6483 111.6546 109.0127 111.0689 106.5934 106.5827 117.682 118.6698 123.6481 111.3473 110.8483 110.8822 108.0095 107.6467 107.9619 110.8779 110.8411 111.3446 107.9712 107.6469 108.015 116.7111 114.7788 128.51 127.1205 120.1728 112.6972 107.7634 108.4919 109.197 112.6864 109.3796 109.2586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 6 6 12 12 21 21 11 11 21 21 4 4 9 9 10 10 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 3 3 3 5 5 5 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 11 11 6 8 8 11 11 11 11 12 12 12 12 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 4 7 5 6 11 2 7 2 6 2 6 3 13 3 13 2 5 2 4 2 4 2 4 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 22 23 1 22 23 -0.0065 179.9191 179.9236 0.0037 -0.0041 0.0074 -179.9142 -179.9108 -0.0037 0.1488 -179.9441 -0.0028 -178.8746 179.9356 1.0639 -0.0006 -179.9092 -117.4147 62.5061 117.575 -62.5042 0.0848 -179.9943 -62.8066 176.9252 57.0258 62.5287 -57.7394 -177.6388 178.2462 57.978 -61.9214 -57.0164 -176.9198 62.8117 177.6518 57.7484 -62.5201 61.9278 -57.9757 -178.2441 -58.8159 -178.479 59.7849 120.1434 0.4804 -121.2557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 27796 LenC2= 4920 LenP2D= 15895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.14D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 74 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00080 0.00140 0.00279 0.00364 0.01226 0.01697 0.01857 0.02257 0.03173 0.03591 0.03852 0.04138 0.04828 0.05444 0.05513 0.05523 0.05653 0.05689 0.06067 0.06949 0.08344 0.12487 0.13861 0.14035 0.15363 0.15479 0.15869 0.15999 0.16098 0.16139 0.16338 0.17487 0.17832 0.18846 0.19250 0.21939 0.22791 0.24827 0.25896 0.26715 0.29164 0.29408 0.30510 0.31366 0.33828 0.34097 0.34112 0.34143 0.34197 0.34284 0.34306 0.34451 0.34781 0.36597 0.41745 0.44720 0.45331 0.46442 0.53821 0.57778 0.61027 0.83679 RFO step: Lambda=-7.75850187D-09. 1 2 0.00056119 0.00000019 0.00000016 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 3.59103 3.51313 3.49084 2.37208 2.65705 2.50522 2.63945 2.64130 1.94166 2.51183 2.85459 2.92395 2.93867 2.09756 2.08482 2.08768 2.08384 2.08814 2.08724 2.08727 2.90045 2.07814 2.07804 1.46516 2.01024 2.21954 2.05368 2.00995 1.96340 1.93575 1.93651 1.87401 1.94302 1.89189 1.87988 1.97745 2.10789 2.19784 1.93275 1.91009 1.94384 1.89897 1.87600 1.90124 1.95313 1.91362 1.92818 1.88760 1.88949 1.89026 2.07184 2.00851 2.20283 2.21034 2.04889 2.02395 2.02094 1.84918 1.84940 1.90938 1.90848 1.92443 0.00146 -3.13897 -3.14053 0.00169 0.00554 -0.00421 3.13615 3.09541 -0.04688 -0.04039 3.10050 0.00068 -3.13985 3.13661 -0.00393 -0.00428 3.13799 -3.04778 0.09513 1.06635 -2.07392 -0.98368 2.15923 -1.08598 3.10382 1.00060 1.07936 -1.01402 -3.11724 -3.13921 1.05060 -1.05263 -1.01391 -3.10835 1.09283 3.10436 1.00992 -1.07208 1.03254 -1.06191 3.13928 -3.13644 1.05956 -1.04965 0.00419 -2.08299 2.09099 0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00001 -0.00001 -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 0.00000 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 -0.00007 0.00012 -0.00006 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00006 -0.00009 0.00000 0.00004 -0.00004 -0.00008 -0.00016 -0.00026 -0.00007 -0.00017 -0.00003 -0.00004 -0.00012 -0.00012 -0.00002 0.00008 0.00040 0.00045 0.00039 0.00044 0.00037 0.00042 -0.00013 -0.00011 -0.00012 -0.00011 -0.00009 -0.00010 -0.00010 -0.00008 -0.00009 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 0.00007 0.00004 0.00010 0.00007 0.00004 0.00010 0.00017 -0.00001 -0.00005 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00006 -0.00002 -0.00004 0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00008 -0.00007 0.00003 0.00006 0.00006 -0.00014 -0.00005 -0.00008 0.00013 -0.00002 0.00012 0.00003 0.00091 0.00068 0.00095 0.00072 0.00018 0.00017 0.00014 0.00013 -0.00009 0.00013 -0.00001 0.00009 -0.00003 0.00007 0.00001 0.00011 -0.00003 -0.00004 -0.00005 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00004 0.00006 0.00008 0.00006 0.00002 0.00004 0.00002 0.00003 0.00005 0.00003 -0.00006 0.00002 -0.00011 -0.00005 0.00003 -0.00010 0.00011 0.00011 -0.00011 -0.00002 0.00001 -0.00003 0.00001 0.00003 0.00001 0.00005 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00009 -0.00005 -0.00004 -0.00001 0.00001 0.00006 -0.00004 -0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00006 -0.00005 0.00002 0.00003 0.00003 -0.00012 0.00001 -0.00017 0.00013 0.00002 0.00009 -0.00005 0.00075 0.00042 0.00088 0.00055 0.00014 0.00013 0.00001 0.00000 -0.00011 0.00021 0.00040 0.00054 0.00037 0.00051 0.00038 0.00052 -0.00016 -0.00015 -0.00017 -0.00009 -0.00008 -0.00010 -0.00012 -0.00011 -0.00013 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00006 -0.00001 0.00002 0.00007 0.00000 3.59113 3.51324 3.49073 2.37206 2.65706 2.50519 2.63946 2.64134 1.94167 2.51188 2.85459 2.92396 2.93867 2.09756 2.08483 2.08769 2.08384 2.08814 2.08724 2.08727 2.90048 2.07815 2.07803 1.46516 2.01025 2.21963 2.05363 2.00991 1.96339 1.93576 1.93656 1.87397 1.94300 1.89189 1.87986 1.97742 2.10791 2.19786 1.93273 1.91011 1.94384 1.89895 1.87600 1.90125 1.95312 1.91360 1.92818 1.88761 1.88950 1.89027 2.07184 2.00854 2.20281 2.21036 2.04885 2.02397 2.02097 1.84911 1.84935 1.90940 1.90851 1.92445 0.00135 -3.13896 -3.14069 0.00182 0.00555 -0.00412 3.13610 3.09616 -0.04646 -0.03951 3.10105 0.00082 -3.13972 3.13662 -0.00392 -0.00440 3.13819 -3.04738 0.09568 1.06672 -2.07341 -0.98330 2.15976 -1.08615 3.10368 1.00043 1.07927 -1.01409 -3.11734 -3.13933 1.05049 -1.05276 -1.01389 -3.10833 1.09284 3.10433 1.00989 -1.07212 1.03253 -1.06191 3.13926 -3.13643 1.05962 -1.04966 0.00421 -2.08292 2.09099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.002289 0.000561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.376199e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 5 5 5 6 7 7 7 7 9 9 9 10 10 10 12 13 13 13 8 11 12 6 8 11 12 21 11 8 9 10 14 15 16 17 18 19 20 13 22 23 1.9003 1.8591 1.8473 1.2553 1.4061 1.3257 1.3967 1.3977 1.0275 1.3292 1.5106 1.5473 1.5551 1.11 1.1032 1.1048 1.1027 1.105 1.1045 1.1045 1.5349 1.0997 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 11 11 12 4 8 8 8 9 9 10 2 2 4 7 7 7 15 15 16 7 7 7 18 18 19 2 2 5 3 3 5 1 1 1 12 12 22 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 8 12 21 21 11 9 10 14 10 14 14 4 7 7 15 16 17 16 17 17 18 19 20 19 20 20 5 6 6 5 13 13 12 22 23 22 23 23 83.9474 115.1784 127.1702 117.6672 115.1618 112.4946 110.9101 110.9537 107.3729 111.3268 108.3974 107.7091 113.2996 120.7733 125.9271 110.7386 109.4402 111.3738 108.8028 107.4867 108.9332 111.9063 109.6421 110.4766 108.1515 108.26 108.3037 118.7079 115.0792 126.2129 126.6434 117.3928 115.9637 115.7914 105.9501 105.963 109.3992 109.3478 110.2615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 6 6 12 12 21 21 11 11 21 21 4 4 9 9 10 10 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 3 3 3 5 5 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 8 8 11 11 6 8 8 11 11 11 11 12 12 12 12 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 4 7 5 6 11 2 7 2 6 2 6 3 13 3 13 2 5 2 4 2 4 2 4 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 22 23 1 22 0.0838 -179.8495 -179.939 0.0967 0.3172 -0.241 179.6882 177.3539 -2.6862 -2.3143 177.6456 0.0391 -179.9003 179.7144 -0.225 -0.2454 179.7934 -174.6249 5.4507 61.0974 -118.827 -56.3606 123.715 -62.2224 177.836 57.3302 61.8428 -58.0989 -178.6047 -179.8636 60.1948 -60.3111 -58.0925 -178.0955 62.6148 177.867 57.8641 -61.4257 59.1601 -60.8428 179.8675 -179.7049 60.7083 -60.1403 0.2403 -119.3464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-95.9553 -89.4679 -7.2601 7.7835 -1.1606 3.8092 -5.1483 1.3391 -7.2601 7.7835 -1.1606 -128.2102 24.4027 14.0701 -19.2013 -17.1260 35.9750 -12.8713 15.5505 7.2189 -6.0932 -5518.7216 -476.9073 -355.5796 9.2819 226.3619 -1.2019 -4.2647 85.7558 1.5411 -1014.2691 -947.8472 -140.3730 -18.7656 35.0138 13.1167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.61239999999992 AuxInfo=1/0/N:9,10,13,7,12,8,11,1,5,4,6,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.2,11.2,12.1/rA:23ClSO1N2NN2CC3CCC3C3CHHHHHHHHHH/rB:;;;;s4;;s2s4s7;s7;s7;s2s5s6;s3s5;s1s12;s7;s9;s9;s9;s10;s10;s10;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.147520 0.000000 4.077031 4.819981 0.000000 6.615615 2.676433 4.340715 0.000000 3.008100 2.800361 2.371400 3.624097 0.000000 5.431221 2.694578 2.953642 1.406051 2.431318 0.000000 8.016613 2.934562 6.674768 2.527728 5.320158 3.758426 0.000000 6.656153 1.859067 5.179719 1.325704 3.852325 2.306624 1.510582 0.000000 9.161313 4.280398 7.199262 2.867364 6.287385 4.270865 1.547286 2.518796 0.000000 8.385752 3.394947 7.466484 3.585574 5.916478 4.663074 1.555077 2.525914 2.561743 0.000000 4.347538 1.847273 2.992650 2.274611 1.396736 1.329205 3.970787 2.478777 4.891327 4.676305 0.000000 2.916320 4.154338 1.255251 4.408537 1.397717 3.027208 6.454142 4.947497 7.233241 7.125787 2.502702 0.000000 1.900289 5.234933 2.388360 5.898604 2.487530 4.539595 7.797436 6.313053 8.684449 8.367943 3.834517 1.534852 0.000000 8.168613 3.098512 7.140599 3.225032 5.634407 4.330897 1.109983 2.124905 2.170308 2.168049 4.363995 6.826930 8.096136 0.000000 9.255117 4.604623 7.019950 2.810202 6.327984 4.168179 2.195488 2.799038 1.103241 2.831945 4.950679 7.164558 8.645681 3.095709 0.000000 10.116439 5.100307 8.297597 3.962275 7.302513 5.362019 2.180003 3.469453 1.104755 2.782402 5.911921 8.298658 9.729556 2.497076 1.795355 0.000000 9.168172 4.528009 6.952717 2.814086 6.256644 4.143935 2.203125 2.770014 1.102722 3.528589 4.891144 7.090586 8.563885 2.525887 1.778836 1.796394 0.000000 7.805771 2.989253 7.433678 3.994297 5.616309 4.827438 2.218440 2.792855 3.533129 1.104994 4.530243 6.915401 8.019217 2.524004 3.855058 3.793970 4.390965 0.000000 9.425263 4.390496 8.530095 4.507949 6.988949 5.678884 2.189283 3.476979 2.785676 1.104521 5.737871 8.206820 9.450840 2.500809 3.160694 2.549307 3.797612 1.789250 0.000000 8.463687 3.766824 7.305471 3.563390 5.949286 4.584181 2.200001 2.806530 2.827094 1.104535 4.733258 7.055061 8.319562 3.093758 2.649613 3.154186 3.844121 1.790489 1.790599 0.000000 2.354232 2.851458 3.229292 4.349645 1.027481 3.316515 5.670271 4.302813 6.811969 6.114692 2.083109 2.056829 2.546610 5.872843 6.934749 7.762942 6.858695 5.634222 7.163994 6.229255 0.000000 2.443150 5.922003 2.706578 6.435593 3.200482 5.065404 8.409442 6.923270 9.250792 8.871197 4.476515 2.164803 1.099704 8.815089 9.094945 10.307611 9.188570 8.537092 9.970785 8.697830 3.299894 0.000000 2.443300 5.902156 2.702073 6.442929 3.202716 5.081865 8.398716 6.916696 9.222584 9.109446 4.477488 2.164104 1.099653 8.616954 9.240623 10.272525 8.983030 8.795850 10.173175 9.126928 3.302033 1.804481 0.000000 1.5048337 0.2526998 0.2210246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 156 156 156 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 27796 LenC2= 4910 LenP2D= 15790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.11D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1369.10612226998 -1368.54605406812 0.560068201858 -1369.15238826978 -0.606334201666 -1369.44072986588 -0.288341596099 -1369.44252780960 -0.001797943721 -1369.45529433772 -0.012766528115 -1369.45619884338 -0.000904505665 -1369.45650919241 -0.000310349023 -1369.45651850488 -0.000009312471 -1369.45652168105 -0.000003176174 -1369.45654643848 -0.000024757433 -1369.45654655282 -0.000000114335 -1369.45654646183 0.000000090988 -1369.45654660471 -0.000000142882 -1369.45654662462 -0.000000019908 -1369.45654662518 -0.000000000556 -1369.45654662518 -0.000000000002 -1369.45654662517 0.000000000005 -1369.45654662519 -0.000000000019 -1369.45654663 19 1.366032945790e+03 -5.166257781072e+03 1.463558994791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.18531964e-01 -2.66517197e+00 8.45196125e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.028467651 0.002102883 -0.031974048 -0.001826934 -0.079212565 0.010541114 -0.009670072 0.033141294 -0.002865711 0.009074436 0.033202405 -0.003925600 0.020984450 0.002645000 0.002314510 0.024480083 0.029186843 -0.002140818 -0.000503366 -0.000318606 0.000112080 -0.091520415 -0.006851778 -0.005424855 0.001647413 0.003213852 -0.006994369 0.000865984 0.005033543 0.005922455 0.022912547 0.023149681 -0.001141912 0.001651617 -0.020277393 0.005030920 -0.014649149 -0.011995323 0.025205144 0.003124279 -0.006892689 0.001170223 0.001127072 0.005380184 -0.000068787 -0.005900454 -0.002105843 0.000882728 0.002440356 -0.002759412 -0.005582805 0.001609923 -0.001174741 0.006455230 -0.005830877 -0.002379322 -0.001085216 0.001173128 0.005216743 -0.001205809 0.006334379 -0.003404601 -0.000016576 0.000884172 -0.006946102 0.001763523 0.003123778 0.002045947 0.003028580 0.091520415 0.018659060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1369.49689401224 -1369.49733561874 -0.000441606498 -1369.49733998425 -0.000004365511 -1369.49734097225 -0.000000987997 -1369.49744637223 -0.000105399979 -1369.49744601631 0.000000355923 -1369.49744637554 -0.000000359232 -1369.49744653835 -0.000000162813 -1369.49744656696 -0.000000028604 -1369.49744656957 -0.000000002617 -1369.49744656972 -0.000000000141 -1369.49744656976 -0.000000000042 -1369.49744656977 -0.000000000016 -1369.49744657 13 1.364790220856e+03 -5.131657729139e+03 1.447086204029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 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 -100.723798 -88.139607 -18.774704 -14.082637 -14.046686 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0.580580 0.591049 0.603879 0.623022 0.644905 0.658412 0.666473 0.679469 0.734414 0.752972 0.767368 0.795935 0.814485 0.839673 0.871354 0.875341 0.891506 0.908479 0.955498 0.975349 0.992488 1.046436 1.050727 1.059954 1.064035 1.088896 1.096476 1.123772 1.137705 1.182875 1.230001 1.311662 1.366413 1.395160 1.514215 1.637409 5.073993 5.085927 5.181394 5.865771 5.886601 5.902317 7.428059 8.675818 22.366406 22.389853 22.424454 22.540307 22.570858 22.616637 22.658511 31.427512 31.445279 31.531157 41.507176 191.690703 217.554869 137.017077 121.095864 29.116938 22.044565 22.046452 22.046766 15.958048 15.955831 15.956173 15.954122 15.958912 15.957179 15.956875 21.398464 18.392552 20.480310 20.496442 20.498484 17.455651 17.459584 17.470712 2.413023 2.017812 2.149655 2.399438 1.981096 2.228485 1.738104 2.202340 1.402826 1.822107 1.621308 1.566920 1.731287 1.697832 1.087582 1.510252 1.300337 1.280061 1.369080 1.814979 1.807040 2.341689 1.332488 1.376275 1.068168 1.315949 1.333702 1.247115 1.630169 2.329221 2.284191 1.905855 1.879726 2.286389 1.822601 2.383010 1.995602 2.557593 2.122323 2.087910 2.231460 2.682312 1.877767 1.356916 1.343812 1.169813 1.150415 2.133458 1.511149 1.185556 1.102683 1.484515 1.408298 1.453962 1.394785 1.182313 1.402347 1.465915 1.550521 1.210968 1.623763 1.633167 1.425874 1.242863 1.333582 1.633064 1.823309 1.749327 1.526106 1.296805 1.819895 1.946348 2.123675 2.350405 2.273881 2.262673 2.255376 2.070605 2.730338 2.350812 2.330234 2.556458 3.046196 3.159712 2.262364 2.505068 2.152493 2.016286 3.099006 2.280066 2.079326 2.130564 2.346900 2.427455 2.474591 3.085100 3.096734 2.602069 2.657076 2.597248 2.884746 2.508857 3.015819 2.571552 2.935878 2.893831 3.106352 3.173477 3.060940 2.717907 2.598640 2.715234 3.130665 2.647953 2.653575 2.671273 2.628101 2.710447 3.094205 3.539108 3.365153 3.435875 3.984653 5.080572 13.840519 13.890304 13.866781 16.518399 16.565430 16.524177 29.796368 34.782843 57.408747 57.401919 57.410828 57.383541 57.401210 57.395997 57.379447 80.084464 80.080857 80.044215 105.846436 495.296174 561.773163 1.364790220856D+03 PT8429.300S Sat Sep 9 19:21:06 2017 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 Cl S O N N N C C C C C C C H H H H H H H H H H 0.041548 0.340541 -0.126604 -0.012794 -0.373547 0.000932 -0.099887 -0.196217 -0.688210 -0.688632 -0.170634 0.273961 -0.771978 0.218214 0.244041 0.222095 0.220083 0.219220 0.222386 0.244028 0.327384 0.252449 0.301624 0.00000 -14.04440 -10.04537 -10.02338 -9.98946 -9.98476 -9.93950 -9.90267 -9.89178 -9.20239 -7.74080 -7.02789 -7.01521 -7.01391 -5.76204 -5.75888 -5.75231 -0.99203 -0.96471 -0.90081 -0.80304 -0.78440 -0.74758 -0.72060 -0.68016 -0.62958 -0.61221 -0.59489 -0.55471 -0.51401 -0.47623 -0.45815 -0.45202 -0.43325 -0.41503 -0.40339 -0.39835 -0.39410 -0.37626 -0.37347 -0.35836 -0.34788 -0.32870 -0.31768 -0.31311 -0.30377 -0.30130 -0.28344 -0.26777 -0.26651 -0.24227 -0.23180 -0.22117 -0.09294 -0.06304 -0.05424 -0.05019 -0.00342 0.01185 0.06281 0.08216 0.08594 0.10398 0.11002 0.12193 0.12391 0.14040 0.15342 0.15986 0.16218 0.16801 0.17518 0.18337 0.18632 0.20855 0.21748 0.23270 0.23810 0.25477 0.25880 0.25949 0.26954 0.28316 0.29257 0.30394 0.32686 0.33024 0.33859 0.34597 0.35038 0.36696 0.39055 0.39755 0.40824 0.41651 0.43819 0.45400 0.45898 0.47885 0.50140 0.51516 0.53668 0.54651 0.56430 0.56795 0.58058 0.59105 0.60388 0.62302 0.64490 0.65841 0.66647 0.67947 0.73441 0.75297 0.76737 0.79593 0.81448 0.83967 0.87135 0.87534 0.89151 0.90848 0.95550 0.97535 0.99249 1.04644 1.05073 1.05995 1.06404 1.08890 1.09648 1.12377 1.13771 1.18288 1.23000 1.31166 1.36641 1.39516 1.51421 1.63741 5.07399 5.08593 5.18139 5.86577 5.88660 5.90232 7.42806 8.67582 22.36641 22.38985 22.42445 22.54031 22.57086 22.61664 22.65851 31.42751 31.44528 31.53116 41.50718 191.69070 217.55487 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 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 -100.72380 -88.13961 -18.77470 -14.08264 -14.04669 -14.04440 -10.04537 -10.02338 -9.98946 -9.98476 -9.93950 -9.90267 -9.89178 -9.20239 -7.74080 -7.02789 -7.01521 -7.01391 -5.76204 -5.75888 -5.75231 -0.99203 -0.96471 -0.90081 -0.80304 -0.78440 -0.74758 -0.72060 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22402 0.97431 1.01163 1.08572 0.92636 1.80171 1.78689 1.79855 0.22768 0.22895 0.22810 0.90587 0.71707 0.86500 0.97534 0.67191 0.89620 0.74109 1.22726 0.97892 1.00645 1.08917 0.86872 1.79150 1.79848 1.80448 0.21155 0.21035 0.20982 0.61382 0.70492 0.77645 0.35886 0.61068 0.79853 1.13258 0.85908 0.98482 0.85698 1.30578 1.03171 1.02076 0.41649 0.23465 0.32154 1.16001 0.83000 0.90785 0.79412 0.86583 1.04183 0.93528 0.02414 0.22130 0.26726 1.15912 0.83116 0.82721 0.70967 0.95413 1.05197 1.12348 0.07958 0.22895 0.39214 1.16001 0.83002 0.91007 0.77081 0.89729 1.02210 0.92247 0.05564 0.19536 0.24439 1.17432 0.81413 0.72599 0.57622 0.82189 0.91913 0.88243 0.04626 0.11470 0.03199 1.17469 0.81379 0.78258 0.52557 0.92344 0.78597 0.78207 -0.08526 0.14978 0.25852 1.17425 0.81432 0.72683 0.69759 0.90503 0.88768 0.91329 0.18969 0.15086 0.20736 1.17427 0.81434 0.72669 0.69251 0.91286 0.92882 0.85713 0.19958 0.22982 0.12762 1.17453 0.81413 0.78374 0.41330 0.84438 0.84294 0.84302 0.01755 0.16480 0.21206 1.17454 0.81420 0.79419 0.22235 0.87034 0.83540 0.77763 0.08327 0.05949 0.11553 1.17447 0.81399 0.73560 0.83928 0.93057 0.74679 0.91829 0.18489 0.10833 0.21738 0.51103 0.25842 0.50807 0.26248 0.51053 0.28315 0.50932 0.25499 0.51076 0.26970 0.51031 0.26526 0.50865 0.26124 0.47833 0.18104 0.50318 0.19341 0.50319 0.19339 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 Cl S O N N N C C C C C C C H H H H H H H H H H -0.069136 0.198933 -0.164396 -0.047622 -0.357413 -0.008154 -0.107068 -0.111152 -0.666890 -0.663631 -0.110459 0.253052 -0.669591 0.230552 0.229448 0.206315 0.235686 0.219533 0.224422 0.230110 0.340638 0.303402 0.303421 0.00000 -4.86236614e-01 -1.43091475e+00 7.34776643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2359 -3.6370 1.8676 4.2712 -73.1012 -99.2895 -93.1397 0.4310 1.6726 5.4456 15.4089 -10.7794 -4.6296 0.4310 1.6726 5.4456 -30.5333 107.4870 -49.1152 -25.1325 34.8695 -17.9216 -10.0816 37.5980 -10.4191 11.3495 -4559.3890 -795.4969 -482.5083 336.1083 -308.8832 259.0291 211.6489 -307.4849 214.3578 -1041.5888 -925.0011 -212.8593 136.0774 -107.8069 95.3622 0 -1369.4974466 5.329E-9 1.089E-5 11.4561739,-8.0141851,-3.4419888,0.3204491,1.2435053,4.0486642 C01 [X(C7H10Cl1N3O1S1)] -0.4862366 -1.4309148 0.7347766 @ 0.000003585 -0.000019596 0.000018899 0.000020376 0.000010780 0.000006786 0.000003322 -0.000017584 0.000006630 -0.000018796 -0.000003131 0.000000498 -0.000017540 0.000014729 0.000005678 0.000005772 0.000017611 -0.000005957 0.000004156 0.000008080 0.000003669 0.000007469 0.000001134 -0.000012184 -0.000002075 -0.000010185 -0.000010348 -0.000009065 0.000007684 0.000005720 -0.000014838 -0.000046944 -0.000001920 0.000003621 0.000017560 -0.000009145 0.000008401 0.000027650 -0.000023296 0.000001695 -0.000002601 0.000004256 0.000000302 0.000000385 -0.000002064 -0.000001796 -0.000000893 -0.000002913 0.000000688 -0.000003887 -0.000000285 0.000000523 0.000002952 0.000001838 0.000000461 0.000002042 -0.000001606 0.000001045 0.000002830 -0.000003817 0.000000634 -0.000001941 0.000005093 0.000002686 -0.000000020 0.000006082 -0.000000624 -0.000006657 0.000008386 209.61239999999992 AuxInfo=1/0/N:9,10,13,7,12,8,11,1,5,4,6,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.2,11.2,12.1/rA:23ClSO1N2NN2CC3CCC3C3CHHHHHHHHHH/rB:;;;;s4;;s2s4s7;s7;s7;s2s5s6;s3s5;s1s12;s7;s9;s9;s9;s10;s10;s10;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000167427 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10ClN3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.61239999999992 0 1 AuxInfo=1/0/N:9,10,13,7,12,8,11,1,5,4,6,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.2,11.2,12.1/rA:23ClSO1N2NN2CC3CCC3C3CHHHHHHHHHH/rB:;;;;s4;;s2s4s7;s7;s7;s2s5s6;s3s5;s1s12;s7;s9;s9;s9;s10;s10;s10;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18948.inp" -scrdir="/scratch/" chk=000167427-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 000167427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000037 0.136822 0.034273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.115163e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.2839157205 166 376 166 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.61239999999992 AuxInfo=1/0/N:9,10,13,7,12,8,11,1,5,4,6,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.2,11.2,12.1/rA:23ClSO1N2NN2CC3CCC3C3CHHHHHHHHHH/rB:;;;;s4;;s2s4s7;s7;s7;s2s5s6;s3s5;s1s12;s7;s9;s9;s9;s10;s10;s10;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.147520 0.000000 4.077030 4.819980 0.000000 6.615614 2.676433 4.340715 0.000000 3.008099 2.800360 2.371401 3.624096 0.000000 5.431221 2.694578 2.953642 1.406051 2.431318 0.000000 8.016613 2.934562 6.674768 2.527728 5.320157 3.758426 0.000000 6.656152 1.859067 5.179719 1.325704 3.852325 2.306624 1.510582 0.000000 9.161312 4.280398 7.199261 2.867363 6.287384 4.270864 1.547286 2.518795 0.000000 8.385751 3.394947 7.466483 3.585574 5.916477 4.663073 1.555077 2.525914 2.561743 0.000000 4.347537 1.847273 2.992651 2.274611 1.396736 1.329206 3.970786 2.478777 4.891327 4.676304 0.000000 2.916319 4.154338 1.255251 4.408537 1.397718 3.027208 6.454142 4.947497 7.233241 7.125786 2.502702 0.000000 1.900288 5.234933 2.388361 5.898605 2.487531 4.539596 7.797437 6.313053 8.684449 8.367943 3.834518 1.534852 0.000000 8.168613 3.098512 7.140599 3.225033 5.634406 4.330897 1.109982 2.124905 2.170308 2.168048 4.363995 6.826930 8.096136 0.000000 9.255116 4.604622 7.019950 2.810202 6.327983 4.168178 2.195488 2.799038 1.103241 2.831945 4.950679 7.164558 8.645682 3.095710 0.000000 10.116438 5.100307 8.297596 3.962275 7.302512 5.362018 2.180003 3.469452 1.104755 2.782402 5.911921 8.298658 9.729556 2.497076 1.795355 0.000000 9.168172 4.528009 6.952717 2.814086 6.256644 4.143935 2.203125 2.770014 1.102721 3.528589 4.891145 7.090587 8.563886 2.525887 1.778836 1.796393 0.000000 7.805771 2.989253 7.433678 3.994297 5.616309 4.827439 2.218440 2.792856 3.533129 1.104994 4.530242 6.915401 8.019217 2.524003 3.855058 3.793970 4.390965 0.000000 9.425262 4.390496 8.530095 4.507949 6.988948 5.678884 2.189284 3.476979 2.785676 1.104521 5.737871 8.206820 9.450840 2.500809 3.160694 2.549307 3.797612 1.789250 0.000000 8.463687 3.766824 7.305471 3.563389 5.949285 4.584181 2.200002 2.806530 2.827094 1.104536 4.733258 7.055061 8.319562 3.093759 2.649612 3.154186 3.844121 1.790489 1.790599 0.000000 2.354232 2.851457 3.229292 4.349645 1.027481 3.316515 5.670270 4.302813 6.811969 6.114691 2.083109 2.056829 2.546610 5.872843 6.934748 7.762942 6.858695 5.634221 7.163994 6.229254 0.000000 2.443149 5.922003 2.706578 6.435593 3.200482 5.065404 8.409442 6.923270 9.250791 8.871196 4.476515 2.164803 1.099704 8.815089 9.094944 10.307610 9.188569 8.537091 9.970785 8.697830 3.299893 0.000000 2.443300 5.902155 2.702073 6.442929 3.202717 5.081865 8.398716 6.916696 9.222583 9.109446 4.477488 2.164104 1.099652 8.616954 9.240623 10.272525 8.983030 8.795849 10.173174 9.126928 3.302032 1.804481 0.000000 C7H10ClN3OS 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 0 209.61239999999992 AuxInfo=1/0/N:9,10,13,7,12,8,11,1,5,4,6,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.2,11.2,12.1/rA:23ClSO1N2NN2CC3CCC3C3CHHHHHHHHHH/rB:;;;;s4;;s2s4s7;s7;s7;s2s5s6;s3s5;s1s12;s7;s9;s9;s9;s10;s10;s10;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5048341 0.2526998 0.2210247 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 27796 LenC2= 4910 LenP2D= 15790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.11D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1369.16472058523 -1368.34507361989 0.819646965339 -1369.08619395225 -0.741120332355 -1369.48288376200 -0.396689809754 -1369.47933190941 0.003551852591 -1369.44936802108 0.029963888328 -1369.49497766162 -0.045609640537 -1369.49733515934 -0.002357497717 -1369.49741866524 -0.000083505905 -1369.49742582321 -0.000007157963 -1369.49743126137 -0.000005438168 -1369.49743094057 0.000000320805 -1369.49743139883 -0.000000458265 -1369.49743148532 -0.000000086486 -1369.49743154466 -0.000000059344 -1369.49743154704 -0.000000002376 -1369.49743154720 -0.000000000158 -1369.49743154724 -0.000000000044 -1369.49743154727 -0.000000000024 -1369.49743155 19 1.364790260486e+03 -5.131657950846e+03 1.447086343093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406259. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.63D-15 1.39D-09 XBig12= 3.31D+02 1.29D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.63D-15 1.39D-09 XBig12= 2.58D+02 2.95D+00. 69 vectors produced by pass 2 Test12= 8.63D-15 1.39D-09 XBig12= 1.52D+00 1.62D-01. 69 vectors produced by pass 3 Test12= 8.63D-15 1.39D-09 XBig12= 1.80D-03 6.51D-03. 51 vectors produced by pass 4 Test12= 8.63D-15 1.39D-09 XBig12= 4.95D-07 6.29D-05. 11 vectors produced by pass 5 Test12= 8.63D-15 1.39D-09 XBig12= 5.09D-11 1.33D-06. 2 vectors produced by pass 6 Test12= 8.63D-15 1.39D-09 XBig12= 6.81D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.525 5.298 132.793 2.185 4.439 69.201 293.066 5.308 343.165 6.366 26.184 110.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT824.800S Sat Sep 9 19:24:44 2017 -100.72381 -88.13961 -18.77470 -14.08263 -14.04668 -14.04440 -10.04536 -10.02338 -9.98946 -9.98474 -9.93949 -9.90267 -9.89177 -9.20240 -7.74080 -7.02790 -7.01521 -7.01392 -5.76204 -5.75888 -5.75231 -0.99203 -0.96470 -0.90081 -0.80304 -0.78440 -0.74758 -0.72060 -0.68016 -0.62958 -0.61221 -0.59489 -0.55470 -0.51401 -0.47622 -0.45815 -0.45201 -0.43325 -0.41503 -0.40339 -0.39835 -0.39410 -0.37626 -0.37347 -0.35836 -0.34788 -0.32870 -0.31768 -0.31311 -0.30376 -0.30131 -0.28345 -0.26777 -0.26651 -0.24226 -0.23180 -0.22116 -0.09294 -0.06304 -0.05423 -0.05018 -0.00341 0.01185 0.06282 0.08216 0.08594 0.10398 0.11002 0.12193 0.12391 0.14041 0.15342 0.15986 0.16218 0.16803 0.17521 0.18338 0.18634 0.20856 0.21751 0.23269 0.23811 0.25479 0.25883 0.25948 0.26957 0.28318 0.29259 0.30399 0.32690 0.33024 0.33858 0.34597 0.35039 0.36697 0.39057 0.39756 0.40826 0.41653 0.43820 0.45401 0.45897 0.47886 0.50141 0.51517 0.53666 0.54650 0.56432 0.56794 0.58057 0.59104 0.60386 0.62303 0.64494 0.65841 0.66648 0.67945 0.73441 0.75296 0.76739 0.79593 0.81449 0.83969 0.87135 0.87537 0.89149 0.90847 0.95549 0.97536 0.99249 1.04642 1.05071 1.05995 1.06401 1.08890 1.09648 1.12378 1.13771 1.18289 1.23003 1.31168 1.36641 1.39518 1.51421 1.63746 5.07399 5.08592 5.18138 5.86577 5.88661 5.90231 7.42806 8.67581 22.36641 22.38985 22.42446 22.54031 22.57086 22.61664 22.65852 31.42752 31.44529 31.53116 41.50718 191.69070 217.55486 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 Cl S O N N N C C C C C C C H H H H H H H H H H -0.069114 0.198978 -0.164466 -0.047645 -0.357516 -0.008191 -0.107122 -0.111040 -0.666751 -0.663663 -0.110465 0.253194 -0.669673 0.230545 0.229406 0.206282 0.235660 0.219538 0.224432 0.230121 0.340643 0.303412 0.303436 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S O N N N C C C C C C C -0.069114 0.198978 -0.164466 -0.047645 -0.016873 -0.008191 0.123423 -0.111040 0.004597 0.010427 -0.110465 0.253194 -0.062826 0.00000 -2.01642046e-01 -1.66078660e+00 -1.59744301e-01 1.94524694e+02 5.29820731e+00 1.32792870e+02 2.18482634e+00 4.43875693e+00 6.92007109e+01 -3.6736 0.0007 0.0027 0.0030 3.6846 6.7445 12.1984 31.2306 45.4200 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 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 9.4768 30.8869 45.4101 66.9044 73.0727 132.6125 149.0412 194.5707 199.2193 229.2571 268.7360 280.4293 317.7800 370.7569 395.0423 432.9635 458.5331 528.6452 547.8578 588.6036 597.8919 624.0486 669.7777 695.7252 708.9971 805.1842 864.4583 886.3491 901.8792 925.7116 958.5049 987.6412 1015.2403 1094.8775 1123.8824 1142.2841 1151.8245 1180.4157 1201.0610 1259.0855 1286.2857 1322.2643 1381.7007 1398.5271 1416.5349 1459.0926 1461.0601 1466.4703 1476.1360 1490.9289 1502.4381 1508.7711 1636.8082 2974.4561 2984.9592 2996.7195 3071.2416 3084.3174 3090.7027 3096.9894 3106.8906 3154.1781 3453.6362 10.1622 3.3848 6.7230 2.7621 7.4715 3.8919 6.3850 4.5872 1.0827 1.3299 6.0561 2.6489 4.9098 8.3476 4.3131 4.1941 6.7693 6.0399 4.4509 7.2147 7.4405 4.2871 6.0575 6.5242 1.1706 8.0637 3.1347 7.8256 1.7399 1.1760 1.4500 4.9206 3.6049 1.7917 2.5873 3.9518 1.1080 2.1416 3.3215 1.1759 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