Gaussian 09 GINC-KIMIK2029 CBGUSER 000070224 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.19909999999993 0 1 AuxInfo=1/0/N:8,9,10,11,12,7,6,3,4,5,1,2/E:(1,2,3)(9,10)/CRV:9.1,10.1/rA:27SSOO1O1NCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s7;s7;s7;s6;s1s11;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31951.inp" -scrdir="/scratch/" chk=000070224.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 000070224 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 32 32 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 2 12 3 4 5 27 7 11 13 8 9 10 14 15 16 17 18 19 20 21 22 12 23 24 25 26 2.0947 1.8163 1.63 1.4503 1.4503 0.986 1.4666 1.453 1.02 1.5324 1.5322 1.5333 1.0964 1.096 1.0964 1.0951 1.0967 1.0973 1.0966 1.0973 1.0948 1.5236 1.0943 1.0944 1.0954 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 2 1 1 1 3 3 4 2 7 7 11 6 6 6 8 8 9 7 7 7 14 14 15 7 7 7 17 17 18 7 7 7 20 20 21 6 6 6 12 12 23 1 1 1 11 11 25 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 3 4 5 4 5 5 27 11 13 13 8 9 10 9 10 10 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 102.3229 104.1765 107.41 107.3996 107.9226 107.917 120.8171 115.3339 110.5826 109.9384 109.7614 108.5951 108.5741 109.3754 110.0646 110.0963 110.0987 111.3294 111.1979 111.4006 107.5097 107.7203 107.4861 113.6703 111.7858 110.0685 108.5903 105.6482 106.6716 111.7619 110.0792 113.6281 106.7288 108.5069 105.7418 109.8531 111.8746 112.0839 106.8045 107.1982 108.7829 110.3446 108.4828 108.5992 110.6743 110.6087 108.0555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 12 12 12 2 2 2 1 4 5 11 11 11 13 13 13 7 7 7 13 13 13 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 6 6 6 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 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 7 7 7 11 11 11 11 11 11 11 11 11 2 2 2 12 12 12 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 4 5 11 25 26 27 27 27 8 9 10 8 9 10 12 23 24 12 23 24 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 25 26 1 25 26 1 25 26 179.9983 -65.6809 65.6881 -179.9994 -58.6023 58.61 -58.3054 -172.262 55.637 -179.5763 -59.9116 60.2512 59.0639 178.7286 -61.1086 -179.8352 61.7282 -60.7737 -58.3708 -176.8074 60.6907 59.4997 179.359 -60.7639 -59.2298 60.6294 -179.4934 179.2234 -60.9174 58.9598 74.7027 -48.6683 -167.0236 -166.5549 70.0741 -48.2811 -45.0095 -168.3804 73.2643 49.5768 167.9954 -73.6319 -69.6721 48.7465 167.1192 168.8014 -72.78 45.5926 -179.9738 59.9398 -59.7843 -58.4513 -178.5377 61.7382 58.0082 -62.0783 178.1977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 6105 NPrTT= 29215 LenC2= 5314 LenP2D= 16827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.96D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00287 0.00313 0.00348 0.00363 0.00415 0.00470 0.00790 0.01068 0.01229 0.04681 0.04858 0.05069 0.05119 0.05457 0.05507 0.05518 0.05566 0.05591 0.05614 0.05663 0.05733 0.06144 0.07604 0.09453 0.11927 0.12410 0.13450 0.13625 0.14076 0.15145 0.15385 0.15838 0.15908 0.15983 0.16011 0.16036 0.16059 0.16100 0.16134 0.16236 0.16590 0.16906 0.17755 0.19929 0.21031 0.22041 0.22496 0.24219 0.26762 0.27966 0.29373 0.29699 0.29952 0.31447 0.33627 0.33994 0.34008 0.34070 0.34075 0.34089 0.34151 0.34163 0.34261 0.34316 0.34355 0.34517 0.35114 0.35406 0.38499 0.40261 0.44427 0.50416 0.59883 0.95728 RFO step: Lambda=-2.99311055D-07. 1 2 3 0.00146704 0.00000334 0.00000000 0.00000310 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 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 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 4.78774 3.52274 3.53071 3.03660 3.08415 1.89424 2.81472 2.74617 1.93490 2.92561 2.93513 2.94506 2.08799 2.08526 2.09216 2.08845 2.08564 2.08803 2.08867 2.08870 2.08894 2.97320 2.09175 2.08460 2.08424 2.09754 1.67693 1.85394 1.99245 1.82419 1.80475 1.86957 2.10254 1.86346 2.16521 2.01828 2.02891 1.86079 1.91194 1.94928 1.91208 1.91582 1.91314 1.93320 1.92555 1.93961 1.88882 1.89513 1.87988 1.95049 1.92398 1.92330 1.88980 1.87645 1.89834 1.93513 1.92682 1.93732 1.89024 1.89372 1.87893 1.94693 1.95019 1.90184 1.87539 1.91996 1.86784 1.93762 1.90150 1.86540 1.95156 1.90591 1.89950 2.00387 -2.30231 0.03025 2.15929 -1.96734 0.08241 -1.38185 2.79823 0.56022 3.10499 -1.11064 1.01233 0.37481 2.44236 -1.71786 -1.79680 2.38668 0.32633 0.93112 -1.16858 3.05426 1.04282 3.13382 -1.06540 -1.02464 1.06636 -3.13286 -3.12621 -1.03521 1.04875 1.11875 -0.98374 -3.07924 -3.12900 1.05170 -1.04380 -1.02580 -3.12828 1.05940 1.06670 -3.12163 -1.03949 -0.99329 1.10157 -3.09948 -3.09422 -0.99936 1.08277 3.00258 0.87497 -1.22823 -1.13751 3.01806 0.91486 0.88997 -1.23764 2.94235 -0.00003 0.00007 -0.00019 0.00004 0.00013 0.00000 -0.00005 0.00010 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00005 -0.00011 0.00004 0.00005 -0.00008 0.00006 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00009 -0.00001 -0.00006 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00057 0.00007 -0.00065 0.00026 0.00014 -0.00003 -0.00013 0.00001 -0.00001 0.00008 -0.00015 0.00008 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00007 -0.00010 -0.00007 -0.00004 -0.00031 -0.00084 0.00010 0.00043 0.00013 0.00015 -0.00012 0.00018 0.00006 -0.00028 0.00021 -0.00007 0.00011 0.00008 -0.00016 -0.00003 0.00007 -0.00006 0.00005 0.00003 -0.00006 0.00001 0.00003 0.00026 0.00002 -0.00014 0.00001 -0.00014 -0.00001 -0.00007 0.00010 -0.00008 -0.00002 0.00001 0.00007 0.00015 0.00005 0.00022 -0.00038 0.00000 -0.00004 -0.00050 -0.00009 0.00046 0.00022 -0.00034 0.00026 0.00035 0.00004 0.00033 -0.00010 -0.00021 0.00031 -0.00356 -0.00335 -0.00337 0.00134 0.00116 0.00137 0.00133 0.00116 0.00137 -0.00041 -0.00006 -0.00017 -0.00051 -0.00016 -0.00027 -0.00118 -0.00127 -0.00118 -0.00118 -0.00127 -0.00118 -0.00115 -0.00123 -0.00115 0.00059 0.00039 0.00049 0.00047 0.00027 0.00037 0.00037 0.00018 0.00027 -0.00107 -0.00108 -0.00098 -0.00101 -0.00102 -0.00092 -0.00084 -0.00085 -0.00074 0.00054 0.00084 0.00060 0.00043 0.00074 0.00049 0.00017 0.00047 0.00023 0.00009 0.00005 -0.00052 0.00001 0.00006 0.00001 -0.00005 0.00005 0.00000 0.00006 0.00006 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00004 -0.00010 -0.00018 0.00010 0.00029 -0.00030 0.00015 0.00000 0.00006 0.00011 -0.00015 0.00001 0.00008 -0.00003 0.00001 -0.00007 0.00001 -0.00003 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00007 -0.00006 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00011 -0.00018 0.00015 0.00006 0.00011 -0.00003 -0.00002 -0.00013 0.00003 0.00011 0.00003 -0.00013 0.00007 0.00021 -0.00021 -0.00020 -0.00024 -0.00365 -0.00354 -0.00371 -0.00038 -0.00033 -0.00029 -0.00038 -0.00032 -0.00028 0.00025 0.00014 0.00019 0.00030 0.00020 0.00024 0.00044 0.00045 0.00045 0.00034 0.00035 0.00035 0.00037 0.00037 0.00038 -0.00013 -0.00007 -0.00011 -0.00007 -0.00001 -0.00005 -0.00014 -0.00008 -0.00012 0.00019 0.00018 0.00018 0.00024 0.00024 0.00024 0.00027 0.00027 0.00026 0.00022 0.00024 0.00010 0.00017 0.00019 0.00006 0.00042 0.00044 0.00030 0.00066 0.00013 -0.00118 0.00027 0.00020 -0.00003 -0.00019 0.00006 -0.00001 0.00013 -0.00008 0.00010 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00013 0.00003 -0.00009 -0.00007 -0.00006 -0.00027 -0.00093 -0.00009 0.00053 0.00042 -0.00015 0.00003 0.00018 0.00012 -0.00017 0.00005 -0.00006 0.00018 0.00005 -0.00015 -0.00010 0.00007 -0.00009 0.00003 0.00003 -0.00003 0.00003 0.00004 0.00028 0.00001 -0.00007 -0.00005 -0.00017 -0.00001 -0.00009 0.00006 -0.00009 0.00000 0.00003 0.00010 0.00012 -0.00006 0.00004 -0.00023 0.00006 0.00006 -0.00053 -0.00010 0.00033 0.00026 -0.00023 0.00030 0.00022 0.00011 0.00054 -0.00031 -0.00041 0.00007 -0.00721 -0.00689 -0.00709 0.00096 0.00084 0.00109 0.00096 0.00084 0.00109 -0.00016 0.00009 0.00002 -0.00021 0.00004 -0.00003 -0.00074 -0.00082 -0.00073 -0.00084 -0.00092 -0.00083 -0.00078 -0.00086 -0.00077 0.00046 0.00033 0.00038 0.00040 0.00027 0.00032 0.00023 0.00010 0.00015 -0.00088 -0.00090 -0.00079 -0.00077 -0.00078 -0.00068 -0.00057 -0.00058 -0.00048 0.00075 0.00108 0.00070 0.00060 0.00093 0.00055 0.00058 0.00091 0.00053 4.78840 3.52286 3.52954 3.03687 3.08435 1.89421 2.81453 2.74623 1.93489 2.92575 2.93505 2.94516 2.08800 2.08524 2.09216 2.08846 2.08564 2.08805 2.08868 2.08869 2.08895 2.97333 2.09178 2.08451 2.08417 2.09748 1.67666 1.85301 1.99237 1.82472 1.80517 1.86942 2.10257 1.86364 2.16533 2.01811 2.02897 1.86073 1.91212 1.94933 1.91193 1.91572 1.91321 1.93311 1.92558 1.93964 1.88879 1.89516 1.87992 1.95076 1.92400 1.92323 1.88975 1.87628 1.89833 1.93504 1.92688 1.93723 1.89024 1.89374 1.87903 1.94705 1.95013 1.90188 1.87516 1.92002 1.86791 1.93709 1.90140 1.86573 1.95182 1.90568 1.89980 2.00409 -2.30220 0.03079 2.15898 -1.96775 0.08248 -1.38906 2.79134 0.55313 3.10595 -1.10980 1.01341 0.37576 2.44320 -1.71677 -1.79696 2.38677 0.32635 0.93091 -1.16854 3.05423 1.04208 3.13300 -1.06613 -1.02548 1.06544 -3.13369 -3.12699 -1.03607 1.04798 1.11921 -0.98341 -3.07886 -3.12860 1.05197 -1.04348 -1.02557 -3.12818 1.05955 1.06582 -3.12252 -1.04029 -0.99406 1.10078 -3.10017 -3.09479 -0.99994 1.08229 3.00334 0.87605 -1.22753 -1.13691 3.01899 0.91541 0.89056 -1.23673 2.94288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000032 0.006049 0.001468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.347758e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 2 12 3 4 5 27 7 11 13 8 9 10 14 15 16 17 18 19 20 21 22 12 23 24 25 26 2.5336 1.8642 1.8684 1.6069 1.6321 1.0024 1.4895 1.4532 1.0239 1.5482 1.5532 1.5585 1.1049 1.1035 1.1071 1.1052 1.1037 1.1049 1.1053 1.1053 1.1054 1.5734 1.1069 1.1031 1.1029 1.11 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 2 1 1 1 3 3 4 2 7 7 11 6 6 6 8 8 9 7 7 7 14 14 15 7 7 7 17 17 18 7 7 7 20 20 21 6 6 6 12 12 23 1 1 1 11 11 25 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 3 4 5 4 5 5 27 11 13 13 8 9 10 9 10 10 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 96.0811 106.2231 114.159 104.5182 103.4045 107.1186 120.4668 106.7681 124.0576 115.6387 116.2482 106.6155 109.5459 111.6856 109.5541 109.7683 109.6148 110.7639 110.326 111.1315 108.2212 108.5831 107.7091 111.7547 110.2361 110.1971 108.2773 107.5125 108.7666 110.8747 110.3988 111.0002 108.3026 108.5019 107.6548 111.5508 111.7376 108.9675 107.4517 110.0056 107.0195 111.0175 108.9479 106.8794 111.8163 109.2006 108.8333 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 12 12 12 2 2 2 1 4 5 11 11 11 13 13 13 7 7 7 13 13 13 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 6 6 6 23 23 23 24 24 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 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 7 7 7 11 11 11 11 11 11 11 11 2 2 2 12 12 12 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 4 5 11 25 26 27 27 27 8 9 10 8 9 10 12 23 24 12 23 24 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 25 26 1 25 26 1 25 114.8134 -131.9126 1.7334 123.7184 -112.7202 4.7216 -79.1744 160.3268 32.0981 177.9029 -63.6348 58.002 21.4748 139.9371 -98.4262 -102.9491 136.7467 18.6976 53.3493 -66.9549 174.9959 59.7493 179.5549 -61.0428 -58.7076 61.098 -179.4997 -179.1188 -59.3132 60.0891 64.0995 -56.3639 -176.4272 -179.2785 60.2581 -59.8052 -58.774 -179.2374 60.6993 61.1175 -178.856 -59.5585 -56.9113 63.1152 -177.5873 -177.2856 -57.2591 62.0384 172.0353 50.132 -70.3724 -65.1747 172.9221 52.4177 50.9917 -70.9115 -DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.19909999999993 AuxInfo=1/0/N:8,9,10,11,12,7,6,3,4,5,1,2/E:(1,2,3)(9,10)/CRV:9.1,10.1/rA:27SSOO1O1NCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s7;s7;s7;s6;s1s11;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.094696 0.000000 2.952499 1.630044 0.000000 2.882565 1.450328 2.493092 0.000000 2.882345 1.450276 2.492964 2.522274 0.000000 4.054302 5.478843 6.846530 5.652975 5.653121 0.000000 5.144976 6.791439 8.052546 7.005407 7.004050 1.466579 0.000000 6.457246 7.902316 9.281576 7.992251 7.994730 2.435613 1.532355 0.000000 5.334883 7.114356 8.232030 7.187324 7.613514 2.435193 1.532235 2.511356 0.000000 5.355548 7.133256 8.251988 7.632554 7.203393 2.448278 1.533339 2.512747 2.512685 0.000000 2.746734 4.458343 5.656955 4.814481 4.814297 1.452999 2.400073 3.740580 2.838546 2.858428 0.000000 1.816293 3.051332 4.422477 3.397932 3.397792 2.436448 3.748874 4.870140 4.228093 4.246385 1.523616 0.000000 4.316500 5.517645 6.954054 5.794355 5.427226 1.019956 2.052160 2.626949 3.333876 2.658616 2.038052 2.625422 0.000000 6.660317 7.954327 9.387262 7.845087 8.127328 2.699703 2.184563 1.096377 2.765216 3.478403 4.054172 5.003962 2.985899 0.000000 7.315019 8.874784 10.198164 8.991970 8.996646 3.399905 2.182647 1.096020 2.774307 2.777924 4.568677 5.825222 3.641335 1.768157 0.000000 6.675297 7.970179 9.403357 8.140057 7.863572 2.710834 2.185502 1.096443 3.477673 2.765463 4.066683 5.018428 2.466071 1.770878 1.767944 0.000000 4.845561 6.772506 7.720804 6.952500 7.374182 2.855143 2.212324 3.481955 1.095126 2.698402 2.684239 4.090083 3.776387 3.826500 3.723691 4.350777 0.000000 5.374806 6.979946 8.143064 6.832541 7.586475 2.624996 2.190401 2.861098 1.096711 3.473528 3.079052 4.212595 3.583260 2.678158 3.260468 3.851032 1.779847 0.000000 6.389770 8.204077 9.293334 8.275819 8.690815 3.381191 2.169267 2.662009 1.097311 2.865941 3.892187 5.313101 4.174184 2.957987 2.471299 3.698356 1.746900 1.759932 0.000000 5.416754 7.019418 8.184644 7.623757 6.869103 2.647949 2.190971 2.858843 3.473613 1.096567 3.115652 4.249618 2.426161 3.847910 3.260206 2.674373 3.694105 4.323300 3.891703 0.000000 6.406716 8.221255 9.311023 8.706155 8.293854 3.392536 2.170358 2.667217 2.862096 1.097289 3.906797 5.328674 3.598977 3.703320 2.479221 2.962764 3.125284 3.890287 2.785293 1.760453 0.000000 4.859839 6.783194 7.733348 7.387885 6.956457 2.860633 2.212562 3.483460 2.701864 1.094822 2.697697 4.100280 3.212253 4.351341 3.729587 3.825546 2.424419 3.694238 3.137518 1.778552 1.747720 0.000000 2.870321 4.712101 5.750090 4.915416 5.353739 2.119772 2.691137 4.093215 2.487888 3.285715 1.094279 2.117283 2.960333 4.293299 4.795497 4.658162 2.073327 2.589907 3.543810 3.829921 4.200497 2.951882 0.000000 2.872345 4.716855 5.753234 5.357819 4.922535 2.122367 2.686683 4.096538 3.257896 2.505696 1.094350 2.122503 2.424389 4.650063 4.800077 4.311301 2.919587 3.789735 4.181777 2.634005 3.558207 2.076382 1.779386 0.000000 2.400093 3.141232 4.603197 3.664198 2.992023 2.700607 4.064380 5.006887 4.868013 4.403640 2.167935 1.095448 2.452679 5.208719 6.006717 4.912730 4.847726 4.941020 5.910575 4.129178 5.492252 4.389943 3.041826 2.475962 0.000000 2.401778 3.143102 4.605258 2.994037 3.665391 2.698454 4.064254 5.002035 4.387455 4.884144 2.167205 1.095574 2.983395 4.892844 5.999809 5.217655 4.386817 4.093670 5.474322 4.972504 5.922464 4.859324 2.466771 3.045154 1.773198 0.000000 3.097743 2.237133 0.986026 3.372990 2.747870 7.055974 8.183307 9.470259 8.408075 8.198951 5.799252 4.692956 7.126675 9.685383 10.345366 9.561797 7.827944 8.443395 9.441973 8.089027 9.233443 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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 -88.36693 -88.12001 -18.83486 -18.78636 -18.78316 -13.99060 -9.94643 -9.94430 -9.93762 -9.88738 -9.88580 -9.88518 -7.96883 -7.72601 -5.98764 -5.98669 -5.98442 -5.75044 -5.74362 -5.73337 -1.13722 -1.00656 -0.99683 -0.86161 -0.78549 -0.72859 -0.68346 -0.64007 -0.63224 -0.62873 -0.57411 -0.53158 -0.50820 -0.47612 -0.45750 -0.44465 -0.43622 -0.43234 -0.40676 -0.39356 -0.38836 -0.37113 -0.36270 -0.34795 -0.34024 -0.33584 -0.33433 -0.32410 -0.32130 -0.31462 -0.30404 -0.29778 -0.29746 -0.28029 -0.27649 -0.23494 -0.18476 -0.10602 -0.04812 -0.00319 0.02563 0.04775 0.06241 0.07617 0.08188 0.09265 0.10306 0.11230 0.11717 0.12728 0.13121 0.13973 0.15503 0.16193 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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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74110 1.22727 0.97815 1.00786 1.09015 0.85310 1.78801 1.79571 1.81299 0.21189 0.21119 0.20813 0.57148 0.66464 0.89284 0.31030 0.56769 0.94581 0.74098 1.22748 0.97510 1.00742 1.17153 0.44025 1.79833 1.79863 1.80115 0.20849 0.20848 0.20711 0.72937 0.72875 0.76400 0.52763 0.42048 0.28008 1.13237 0.85938 0.94324 0.94832 1.13460 1.12019 1.20213 0.43151 0.36672 0.43434 1.13263 0.85895 0.96923 1.00605 1.21310 1.14722 1.02009 0.45509 0.38124 0.29923 1.13259 0.85900 0.96402 1.00133 1.21576 1.16677 1.00896 0.45914 0.39611 0.29871 1.15938 0.83088 0.83777 0.78989 0.90622 1.00888 1.13760 0.07262 0.21868 0.31464 1.17439 0.81405 0.73953 0.42093 0.80507 0.86870 0.88061 -0.03327 -0.01122 0.03557 1.17423 0.81422 0.72669 0.69584 0.89773 0.89583 0.92942 0.19203 0.18053 0.22925 1.17422 0.81425 0.72629 0.68987 0.92680 0.91214 0.88762 0.24407 0.21253 0.16214 1.17422 0.81425 0.72577 0.68498 0.92628 0.91207 0.88742 0.25583 0.20471 0.15912 1.17423 0.81422 0.72884 0.62863 0.81782 0.88025 0.97230 -0.01092 0.11764 0.19042 1.17426 0.81408 0.71900 0.81312 0.82633 0.87237 0.98452 0.06207 0.14149 0.31510 0.51355 0.24927 0.51183 0.24807 0.51394 0.27467 0.51502 0.27896 0.51744 0.26369 0.51130 0.24321 0.51360 0.26580 0.51461 0.27302 0.51372 0.25974 0.51667 0.25800 0.51911 0.23509 0.52233 0.26591 0.51189 0.20870 0.50783 0.17399 0.46707 0.12336 -4.0154 -2.9264 2.3903 5.5137 -93.8869 -89.5212 -94.0875 -10.9586 5.6940 -0.9212 -1.3884 2.9773 -1.5890 -10.9586 5.6940 -0.9212 -132.2664 16.3076 -2.7328 -17.3808 -46.1429 35.7509 -42.8094 3.3801 5.8687 -18.1882 -5421.9160 -448.8962 -404.2043 -162.2892 178.4419 -5.0989 -5.0141 1.7962 -1.0659 -938.3117 -1023.1446 -143.5517 -61.1109 19.0239 -26.4596 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 0 198.19909999999993 AuxInfo=1/0/N:8,9,10,11,12,7,6,1;3,4,5,2/E:(1,2,3);(2,3)/CRV:8.1;2.1,3.1,4.3/rA:27S1S3OO1O1NCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s7;s7;s6;s1s11;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.533563 0.000000 3.543262 1.868372 0.000000 3.511909 1.606901 2.732206 0.000000 3.340019 1.632062 2.819499 2.811626 0.000000 4.149493 5.536967 6.896842 6.576944 4.981218 0.000000 5.111983 6.803205 7.999558 7.911662 6.308657 1.489484 0.000000 6.407687 7.783671 8.971366 8.930861 7.008984 2.436013 1.548167 0.000000 5.671842 7.604385 8.907528 8.513962 7.327977 2.485760 1.553204 2.533555 0.000000 4.939760 6.821739 7.698487 8.092668 6.466179 2.522472 1.558460 2.541198 2.542914 0.000000 2.838016 4.459229 5.883858 5.394357 4.272938 1.453213 2.598997 3.841970 3.161623 3.160488 0.000000 1.864152 3.300707 4.475234 4.549712 3.152515 2.503394 3.561378 4.683672 4.460955 3.556259 1.573352 0.000000 4.532492 5.473836 6.826115 6.559896 4.631412 1.023907 2.141669 2.479088 3.328028 3.103722 2.115737 2.747823 0.000000 6.832787 8.055218 9.399599 9.069228 7.220159 2.686220 2.197846 1.104914 2.772913 3.512043 4.093024 5.126995 2.605271 0.000000 7.222346 8.748541 9.856507 9.926120 8.023504 3.408645 2.191187 1.103470 2.785309 2.777994 4.733950 5.563736 3.562162 1.789124 0.000000 6.418350 7.536117 8.606147 8.784556 6.600265 2.703420 2.204172 1.107122 3.509730 2.798132 4.089709 4.596443 2.383990 1.796168 1.785104 0.000000 5.098596 7.231662 8.506702 8.057822 7.193218 2.796845 2.215003 3.511679 1.105162 2.797578 2.934159 4.212479 3.784269 3.800578 3.801524 4.381850 0.000000 6.115820 7.853126 9.312058 8.626521 7.506934 2.711668 2.194630 2.778407 1.103671 3.508554 3.430483 4.898390 3.411613 2.559747 3.143667 3.796874 1.790121 0.000000 6.577828 8.594718 9.807790 9.553501 8.313637 3.445380 2.195079 2.774603 1.104940 2.789526 4.196194 5.382560 4.205549 3.113360 2.569154 3.798215 1.782468 1.795449 0.000000 4.970058 6.565849 7.289333 7.962683 6.053145 2.804423 2.208620 2.770647 3.513523 1.105279 3.481016 3.461197 3.057889 3.798571 3.094911 2.569829 3.829988 4.368490 3.793234 0.000000 5.928505 7.894168 8.703157 9.163403 7.559462 3.475135 2.202560 2.813993 2.766065 1.105292 4.182106 4.642442 4.044357 3.820870 2.597174 3.187498 3.102909 3.788865 2.554772 1.791814 0.000000 4.201334 6.328294 7.145844 7.548494 6.232798 2.794331 2.210321 3.511937 2.814308 1.105419 2.889368 3.157289 3.543224 4.373410 3.806799 3.805851 2.616431 3.821185 3.177117 1.794167 1.784580 0.000000 3.037284 4.265225 5.914751 4.918183 4.115504 2.128043 3.421060 4.505797 3.752846 4.215386 1.106908 2.178364 2.554431 4.507594 5.459359 4.782021 3.504704 3.719442 4.848262 4.540337 5.206217 3.965650 0.000000 2.948340 5.028356 6.345422 5.875118 5.123588 2.090648 2.678271 4.146078 2.790926 3.035067 1.103124 2.209040 2.994795 4.474688 4.857681 4.589079 2.212801 3.222159 3.754972 3.629661 3.913920 2.490911 1.776774 0.000000 2.454941 3.958365 4.753719 5.363242 3.740226 2.726994 3.396990 4.464396 4.476733 2.955121 2.231967 1.102931 2.962980 5.119876 5.219497 4.267907 4.301585 5.110531 5.240252 2.655253 3.996543 2.576407 3.109604 2.645991 0.000000 2.430780 2.857917 4.144111 4.158118 2.240528 2.843519 4.100416 4.947814 5.141988 4.272577 2.203668 1.109971 2.687955 5.272364 5.924685 4.682358 5.048751 5.432069 6.096206 3.990994 5.375542 4.079476 2.453197 3.109053 1.799691 0.000000 3.764631 2.361401 1.002387 3.548398 2.788635 6.717394 7.742826 8.616759 8.783029 7.341322 5.864374 4.352836 6.573826 9.111759 9.468855 8.154526 8.470172 9.245891 9.633295 6.809413 8.320651 6.871782 6.039663 6.383263 4.433050 3.972547 0.000000 1.6249295 0.2280789 0.2241020 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 29215 LenC2= 5293 LenP2D= 16652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.29D-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= 161 161 161 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1312.42635918110 -1312.04036720800 0.385991973100 -1312.79830437836 -0.757937170357 -1313.00134569964 -0.203041321273 -1313.06114795825 -0.059802258616 -1313.09390201994 -0.032754061685 -1313.09938088925 -0.005478869314 -1313.10014447956 -0.000763590314 -1313.10029356683 -0.000149087263 -1313.10030924431 -0.000015677479 -1313.10031839886 -0.000009154552 -1313.10031836780 0.000000031057 -1313.10031844588 -0.000000078082 -1313.10031869069 -0.000000244807 -1313.10031872813 -0.000000037438 -1313.10031873203 -0.000000003899 -1313.10031873222 -0.000000000191 -1313.10031873225 -0.000000000030 -1313.10031873224 0.000000000013 -1313.10031873 19 1.310608774832e+03 -5.083012038190e+03 1.467681026997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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. -1.57979363e+00 -1.15132395e+00 9.40433111e-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 16 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045454229 -0.080875405 -0.001626547 -0.026533648 -0.053935810 -0.004561992 0.056378745 -0.057915774 -0.012340789 0.016947949 0.084480263 -0.142641236 0.009883646 0.085803655 0.154513120 0.009829774 0.007100271 -0.013470474 -0.009183638 -0.002644720 -0.002307190 -0.001954479 0.002698747 -0.001961017 -0.011370951 -0.003515082 -0.007520516 -0.016767065 -0.008494973 0.007065224 0.024007164 -0.002128738 -0.000116580 -0.003622995 0.032056022 -0.000579501 0.000939916 0.008448328 0.007199392 0.002774201 0.002485356 -0.004295511 -0.004767308 -0.003273963 0.000739246 0.001122597 0.003929471 0.006080602 0.003980498 -0.004023394 0.000937941 0.003116379 0.004228580 -0.002392524 -0.006086434 -0.000976361 0.000459001 0.002222343 0.004013796 0.005250182 -0.006103218 -0.001997527 0.001304635 0.004375298 -0.003882094 -0.000719422 -0.005524603 -0.002106181 -0.003720867 0.000353912 -0.012055734 0.007301745 0.000273897 0.003806048 0.005633829 -0.001685978 0.002627412 -0.004289813 0.002848228 -0.003852192 0.006059062 0.154513120 0.031730632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1313.20332694176 -1313.20335048064 -0.000023538879 -1313.20334436547 0.000006115170 -1313.20335043065 -0.000006065177 -1313.20334967174 0.000000758911 -1313.20335095805 -0.000001286318 -1313.20335097016 -0.000000012102 -1313.20335097368 -0.000000003521 -1313.20335097404 -0.000000000358 -1313.20335097416 -0.000000000123 -1313.20335097417 -0.000000000013 -1313.20335097418 -0.000000000007 -1313.20335097 12 1.308558618053e+03 -4.979330089606e+03 1.417933530254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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. (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 -88.303895 -88.111819 -18.805569 -18.795979 -18.795320 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57.379708 80.071830 105.862348 105.859309 105.853678 494.995845 495.112185 1.308558618053D+03 PT5103.900S Fri Jun 9 07:43:12 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 24 25 26 27 S S O O O N C C C C C C H H H H H H H H H H H H H H H 0.121700 0.964759 -0.572793 -0.482823 -0.502401 -0.276558 0.305627 -0.735762 -0.749941 -0.744653 -0.313438 -0.722340 0.237177 0.240101 0.211392 0.206021 0.218875 0.245496 0.220593 0.212378 0.226542 0.225329 0.245796 0.211761 0.279410 0.318184 0.409570 0.00000 -14.02152 -9.97023 -9.95572 -9.94542 -9.90720 -9.90441 -9.90103 -7.89463 -7.71071 -5.91498 -5.91364 -5.91046 -5.73501 -5.73004 -5.71927 -1.00034 -0.91970 -0.90602 -0.85987 -0.75207 -0.71801 -0.65036 -0.63793 -0.63747 -0.61264 -0.55829 -0.52978 -0.47819 -0.46676 -0.45035 -0.43591 -0.42085 -0.41854 -0.40717 -0.39903 -0.38194 -0.36852 -0.36265 -0.35831 -0.35470 -0.34111 -0.33225 -0.32805 -0.31478 -0.30939 -0.28296 -0.27244 -0.26759 -0.26245 -0.26067 -0.22444 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0.51011 0.19886 0.49616 0.18525 0.47696 0.15409 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 S S O O O N C C C C C C H H H H H H H H H H H H H H H 0.058696 1.000519 -0.551223 -0.476123 -0.536607 -0.324597 0.276268 -0.732119 -0.670123 -0.676459 -0.316787 -0.769033 0.292036 0.232761 0.224099 0.213033 0.209641 0.230555 0.213396 0.213092 0.217203 0.218059 0.251632 0.223502 0.291033 0.318594 0.368954 0.00000 -3.22709153e+00 2.26048206e-01 1.01916229e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2024 0.5746 2.5905 8.6209 -108.7201 -92.8951 -88.3149 1.7663 8.4377 1.1475 -12.0767 3.7483 8.3285 1.7663 8.4377 1.1475 -257.9415 60.0194 32.5534 -44.7315 34.3552 48.5158 -21.5027 25.6838 2.0447 3.9155 -6021.1860 -583.6108 -432.2700 178.7195 124.7820 60.5248 -7.3181 77.2002 -8.0086 -1034.1199 -982.7087 -178.8783 12.4521 -4.5756 41.3394 0 -1313.203351 3.628E-9 5.53E-5 -8.9787591,2.7867464,6.1920127,1.3132044,6.2731938,0.8531302 C01 [X(C6H15N1O3S2)] -3.2270915 0.2260482 1.0191623 @ 0.000090351 -0.000034618 -0.000047794 0.000156127 -0.000133772 0.000143328 -0.000160440 -0.000019407 -0.000121249 -0.000012766 -0.000051021 -0.000052620 -0.000052317 0.000105677 0.000066197 -0.000136065 0.000063654 0.000033223 0.000100905 -0.000008600 -0.000062524 -0.000034238 0.000025706 0.000019877 -0.000020037 0.000027368 0.000024158 -0.000020804 -0.000013982 0.000035505 0.000145419 -0.000109544 -0.000022320 -0.000086053 0.000100431 0.000009686 0.000011695 -0.000007653 -0.000003623 0.000001619 -0.000003597 -0.000008450 0.000004343 0.000006998 0.000002293 0.000007176 0.000003003 -0.000001708 -0.000015203 -0.000015776 -0.000009433 0.000004791 -0.000000704 0.000001610 0.000001451 -0.000010061 0.000004491 0.000001679 0.000011904 0.000001507 0.000010343 0.000006840 -0.000000563 -0.000000024 0.000007360 -0.000001102 -0.000033427 0.000014260 0.000013381 -0.000014510 0.000008002 0.000026129 0.000012914 -0.000021962 -0.000013360 0.000000534 -0.000027851 -0.000010001 0.000036536 0.000077346 -0.000026635 198.19909999999993 AuxInfo=1/0/N:8,9,10,11,12,7,6,1;3,4,5,2/E:(1,2,3);(2,3)/CRV:8.1;2.1,3.1,4.3/rA:27S1S3OO1O1NCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s7;s7;s6;s1s11;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000070224 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C6H15NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.19909999999993 0 1 AuxInfo=1/0/N:8,9,10,11,12,7,6,1;3,4,5,2/E:(1,2,3);(2,3)/CRV:8.1;2.1,3.1,4.3/rA:27S1S3OO1O1NCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s7;s7;s6;s1s11;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19362.inp" -scrdir="/scratch/" chk=000070224-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 000070224 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 32 32 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 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 (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| 0.000361 0.000117 0.189587 0.032500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.895897e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 939.6346356414 166 372 166 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 27 27 27 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 0 198.19909999999993 AuxInfo=1/0/N:8,9,10,11,12,7,6,1;3,4,5,2/E:(1,2,3);(2,3)/CRV:8.1;2.1,3.1,4.3/rA:27S1S3OO1O1NCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s7;s7;s6;s1s11;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.533563 0.000000 3.543262 1.868372 0.000000 3.511909 1.606902 2.732206 0.000000 3.340019 1.632062 2.819499 2.811627 0.000000 4.149492 5.536966 6.896842 6.576944 4.981218 0.000000 5.111982 6.803204 7.999557 7.911661 6.308656 1.489483 0.000000 6.407686 7.783670 8.971366 8.930861 7.008983 2.436013 1.548167 0.000000 5.671842 7.604384 8.907528 8.513962 7.327977 2.485759 1.553203 2.533554 0.000000 4.939761 6.821739 7.698488 8.092668 6.466179 2.522472 1.558460 2.541197 2.542914 0.000000 2.838016 4.459228 5.883858 5.394357 4.272938 1.453213 2.598997 3.841969 3.161623 3.160488 0.000000 1.864151 3.300706 4.475234 4.549712 3.152514 2.503394 3.561377 4.683671 4.460955 3.556260 1.573352 0.000000 4.532492 5.473836 6.826115 6.559896 4.631413 1.023907 2.141669 2.479088 3.328028 3.103722 2.115737 2.747823 0.000000 6.832787 8.055217 9.399599 9.069227 7.220158 2.686219 2.197846 1.104914 2.772912 3.512042 4.093023 5.126995 2.605270 0.000000 7.222346 8.748540 9.856507 9.926120 8.023503 3.408645 2.191188 1.103470 2.785309 2.777994 4.733949 5.563736 3.562162 1.789123 0.000000 6.418350 7.536117 8.606147 8.784556 6.600265 2.703420 2.204173 1.107123 3.509730 2.798132 4.089709 4.596443 2.383990 1.796168 1.785105 0.000000 5.098596 7.231662 8.506701 8.057821 7.193217 2.796845 2.215003 3.511679 1.105162 2.797578 2.934159 4.212479 3.784268 3.800578 3.801524 4.381851 0.000000 6.115820 7.853126 9.312058 8.626521 7.506934 2.711668 2.194629 2.778406 1.103671 3.508554 3.430483 4.898391 3.411612 2.559746 3.143666 3.796874 1.790121 0.000000 6.577828 8.594717 9.807790 9.553501 8.313637 3.445380 2.195079 2.774603 1.104941 2.789526 4.196194 5.382560 4.205549 3.113360 2.569154 3.798215 1.782468 1.795449 0.000000 4.970058 6.565849 7.289333 7.962683 6.053145 2.804423 2.208621 2.770646 3.513523 1.105279 3.481016 3.461198 3.057889 3.798570 3.094911 2.569829 3.829988 4.368490 3.793234 0.000000 5.928505 7.894168 8.703157 9.163403 7.559462 3.475135 2.202559 2.813993 2.766064 1.105291 4.182106 4.642443 4.044357 3.820870 2.597174 3.187498 3.102909 3.788864 2.554771 1.791814 0.000000 4.201334 6.328293 7.145844 7.548494 6.232798 2.794330 2.210320 3.511936 2.814307 1.105419 2.889368 3.157289 3.543224 4.373409 3.806798 3.805850 2.616431 3.821184 3.177117 1.794167 1.784580 0.000000 3.037285 4.265225 5.914752 4.918183 4.115504 2.128043 3.421059 4.505797 3.752845 4.215387 1.106909 2.178365 2.554432 4.507593 5.459359 4.782021 3.504704 3.719442 4.848262 4.540337 5.206217 3.965650 0.000000 2.948340 5.028355 6.345421 5.875118 5.123587 2.090648 2.678270 4.146078 2.790926 3.035067 1.103124 2.209039 2.994795 4.474688 4.857681 4.589080 2.212801 3.222160 3.754972 3.629661 3.913920 2.490911 1.776774 0.000000 2.454941 3.958365 4.753719 5.363243 3.740226 2.726994 3.396990 4.464395 4.476733 2.955121 2.231967 1.102932 2.962981 5.119876 5.219498 4.267907 4.301585 5.110531 5.240252 2.655253 3.996543 2.576407 3.109605 2.645991 0.000000 2.430780 2.857916 4.144111 4.158118 2.240528 2.843519 4.100416 4.947814 5.141988 4.272578 2.203669 1.109971 2.687955 5.272363 5.924685 4.682358 5.048751 5.432070 6.096206 3.990994 5.375542 4.079476 2.453198 3.109053 1.799692 0.000000 3.764630 2.361401 1.002388 3.548399 2.788635 6.717393 7.742826 8.616759 8.783028 7.341322 5.864374 4.352835 6.573826 9.111758 9.468855 8.154525 8.470172 9.245891 9.633294 6.809413 8.320651 6.871782 6.039663 6.383262 4.433050 3.972546 0.000000 C6H15NO3S2 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 0 198.19909999999993 AuxInfo=1/0/N:8,9,10,11,12,7,6,1;3,4,5,2/E:(1,2,3);(2,3)/CRV:8.1;2.1,3.1,4.3/rA:27S1S3OO1O1NCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s7;s7;s6;s1s11;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6249298 0.2280790 0.2241020 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= 6105 NPrTT= 29215 LenC2= 5293 LenP2D= 16652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.29D-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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1312.48287853508 -1312.72723139946 -0.244352864379 -1311.59004601908 1.137185380378 -1312.31526123570 -0.725215216619 -1311.89437442721 0.420886808483 -1313.12366902547 -1.229294598257 -1313.01233462252 0.111334402948 -1312.04156672677 0.970767895757 -1312.04153389299 0.000032833780 -1310.02378674707 2.017747145921 -1310.28591798498 -0.262131237917 -1302.42288781774 7.863030167242 -1312.53326181646 -10.110373998722 -1311.93141029079 0.601851525673 -1312.94496049265 -1.013550201863 -1313.11142857547 -0.166468082821 -1312.77622338028 0.335205195191 -1313.13153384004 -0.355310459758 -1313.10276253557 0.028771304469 -1313.20012001635 -0.097357480780 -1313.20212672906 -0.002006712712 -1313.20317779691 -0.001051067850 -1313.20331428449 -0.000136487576 -1313.20332032039 -0.000006035903 -1313.20333443796 -0.000014117567 -1313.20333659860 -0.000002160645 -1313.20333674680 -0.000000148199 -1313.20333681304 -0.000000066233 -1313.20333681324 -0.000000000205 -1313.20333681348 -0.000000000242 -1313.20333681345 0.000000000034 -1313.20333681 31 1.308558656614e+03 -4.979330256006e+03 1.417933626937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407262. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.40D-15 1.19D-09 XBig12= 2.13D+04 1.43D+02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.40D-15 1.19D-09 XBig12= 6.18D+03 1.05D+01. 81 vectors produced by pass 2 Test12= 7.40D-15 1.19D-09 XBig12= 2.88D+01 6.10D-01. 81 vectors produced by pass 3 Test12= 7.40D-15 1.19D-09 XBig12= 2.80D-02 2.50D-02. 43 vectors produced by pass 4 Test12= 7.40D-15 1.19D-09 XBig12= 8.28D-06 4.62D-04. 8 vectors produced by pass 5 Test12= 7.40D-15 1.19D-09 XBig12= 2.89D-10 2.26D-06. 3 vectors produced by pass 6 Test12= 7.40D-15 1.19D-09 XBig12= 2.10D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 378 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.208 -2.821 118.666 9.421 0.150 109.619 1937.613 -122.710 355.865 143.703 -36.147 258.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1060.200S Fri Jun 9 07:47:40 2017 -88.30389 -88.11182 -18.80557 -18.79597 -18.79532 -14.02152 -9.97023 -9.95572 -9.94541 -9.90720 -9.90442 -9.90103 -7.89463 -7.71071 -5.91498 -5.91364 -5.91046 -5.73501 -5.73004 -5.71927 -1.00034 -0.91970 -0.90602 -0.85988 -0.75207 -0.71801 -0.65036 -0.63793 -0.63747 -0.61264 -0.55829 -0.52978 -0.47819 -0.46677 -0.45035 -0.43591 -0.42085 -0.41854 -0.40716 -0.39904 -0.38194 -0.36852 -0.36265 -0.35831 -0.35470 -0.34112 -0.33225 -0.32805 -0.31478 -0.30939 -0.28296 -0.27244 -0.26759 -0.26245 -0.26066 -0.22444 -0.20009 -0.18168 -0.09437 -0.04444 -0.01266 0.02075 0.04467 0.05259 0.06566 0.08133 0.09023 0.09896 0.09991 0.10385 0.11111 0.12846 0.14226 0.14745 0.15535 0.15984 0.16072 0.17776 0.18208 0.19361 0.19801 0.21374 0.21733 0.24160 0.25698 0.26224 0.28360 0.29334 0.31329 0.31750 0.32640 0.34961 0.35873 0.36616 0.38422 0.38983 0.40344 0.41160 0.42526 0.44505 0.46022 0.47085 0.48611 0.49441 0.53037 0.54448 0.55242 0.58923 0.59939 0.61376 0.63082 0.64511 0.67132 0.68502 0.70467 0.73513 0.75626 0.77762 0.78320 0.81110 0.82559 0.84283 0.87639 0.89825 0.92603 0.93794 0.94673 0.97011 1.00943 1.02857 1.05674 1.05791 1.07884 1.11159 1.11508 1.12612 1.15360 1.16592 1.22868 1.25146 1.25993 1.28029 1.34435 1.35450 1.43650 1.52839 4.98386 5.02182 5.03338 5.11412 5.12564 5.18692 7.07749 7.31864 22.45982 22.50912 22.59986 22.60860 22.61858 22.63439 31.46915 41.33554 41.36687 41.43271 191.26688 191.54580 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 S S O O O N C C C C C C H H H H H H H H H H H H H H H 0.058674 1.000519 -0.551222 -0.476110 -0.536605 -0.324694 0.276280 -0.732070 -0.670140 -0.676530 -0.316858 -0.768847 0.292041 0.232759 0.224109 0.213037 0.209645 0.230546 0.213395 0.213111 0.217250 0.218076 0.251652 0.223502 0.291000 0.318529 0.368952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O O N C C C C C C 0.058674 1.000519 -0.182270 -0.476110 -0.536605 -0.032653 0.276280 -0.062166 -0.016553 -0.028094 0.158295 -0.159318 0.00000 -3.22803658e+00 3.32824254e-01 9.86575620e-01 3.48208381e+02 -2.82093252e+00 1.18666351e+02 9.42070079e+00 1.50120878e-01 1.09619151e+02 -17.0023 -7.3229 0.0012 0.0019 0.0028 4.4899 14.6415 29.7874 38.4782 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 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 13.5520 28.6089 38.3640 53.5383 66.7221 79.2961 126.9866 158.2138 181.7951 196.8195 217.1622 233.7680 245.8202 259.2240 265.8179 270.0417 281.9634 299.5425 320.2965 357.5794 366.9999 404.8942 421.6436 463.0349 511.2508 528.2970 689.3171 710.8450 777.4336 820.7692 886.5933 899.4166 920.6892 924.7924 941.8495 942.8452 1000.7600 1016.3764 1038.3697 1053.2755 1139.5438 1160.9456 1212.1129 1228.5664 1237.7803 1260.9120 1293.0878 1333.6212 1368.1776 1374.7071 1397.0831 1434.3794 1452.4541 1457.3779 1462.6832 1464.1149 1468.6338 1480.9388 1486.4903 1495.0336 2958.9387 2974.8544 2978.2635 2985.4108 2995.9480 3066.7464 3070.7859 3074.4371 3079.4814 3080.7183 3085.3539 3093.1717 3098.5560 3470.8120 3514.3236 4.5204 4.9319 4.9666 2.5548 3.3093 2.5198 5.6418 3.8384 1.9072 1.3422 3.1494 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