Gaussian 09 GINC-KIMIK2031 CBGUSER 000066240 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.18269999999995 0 1 AuxInfo=1/0/N:12,11,10,9,7,5,6,8,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22SC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s1;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26459.inp" -scrdir="/scratch/" chk=000066240.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 000066240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 4 12 3 4 6 5 7 8 9 13 10 14 11 15 9 16 17 11 18 19 20 21 22 1.8001 1.8115 1.4152 1.4044 1.4044 1.4046 1.4043 1.3953 1.3952 1.088 1.3951 1.0864 1.3952 1.0881 1.3918 1.0878 1.0862 1.3918 1.0862 1.0862 1.0931 1.0932 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 4 2 2 5 1 1 2 3 3 9 2 2 10 3 3 11 4 4 9 5 5 8 6 6 11 7 7 10 1 1 1 20 20 21 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 4 6 6 5 7 7 2 8 8 9 13 13 10 14 14 11 15 15 9 16 16 8 17 17 11 18 18 10 19 19 20 21 22 21 22 22 101.1794 119.2691 119.2715 121.4594 119.2808 119.2814 121.4378 124.0624 115.2483 120.6893 120.6807 120.5423 118.777 120.6839 122.4549 116.8611 120.6806 120.5406 118.7788 120.0388 121.4874 118.4739 120.0414 119.9304 120.0282 120.0444 119.983 119.9726 120.0381 119.949 120.0129 109.296 110.4406 110.388 108.6941 108.6983 109.2833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 4 4 4 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 2 2 3 3 13 13 2 2 14 14 3 3 15 15 4 4 16 16 6 6 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 4 4 12 12 12 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 11 2 8 20 21 22 5 7 5 7 1 8 1 8 10 14 10 14 9 13 9 13 11 15 11 15 9 16 9 16 8 17 8 17 11 18 11 18 10 19 10 19 5 17 5 17 7 19 7 19 -90.0023 89.9962 179.8033 60.2719 -60.6923 -0.012 -179.9919 179.9834 0.0035 179.9884 -0.0099 -0.0069 179.9947 0.0092 179.9817 -179.9955 -0.023 0.0175 -179.9882 179.9969 -0.0087 -0.0188 179.9939 -179.9982 0.0144 -179.9717 -0.0025 0.0268 179.996 -0.0008 179.9996 -179.9953 0.0052 -0.0067 179.9901 -179.9807 0.0161 0.0215 -179.9889 -179.991 -0.0013 -0.0213 179.9782 -179.9914 0.0081 -0.0086 -179.9982 179.9946 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 132 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4410 LenP2D= 15281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.51D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00760 0.01881 0.01940 0.02000 0.02025 0.02079 0.02088 0.02093 0.02105 0.02118 0.02159 0.02161 0.02165 0.02180 0.02185 0.02530 0.09751 0.10283 0.11695 0.13899 0.15998 0.15999 0.16000 0.16000 0.16004 0.16049 0.16075 0.16169 0.21777 0.21875 0.22030 0.22184 0.23066 0.23729 0.24611 0.25063 0.25619 0.26649 0.34444 0.34453 0.34568 0.35032 0.35052 0.35098 0.35211 0.35253 0.35260 0.35492 0.38294 0.41430 0.41985 0.43608 0.44060 0.45350 0.45665 0.45805 0.45918 0.46685 0.51607 RFO step: Lambda=-2.55994604D-07. 1 2 3 0.00154522 0.00000221 0.00000000 0.00000181 0.00000057 0.00000057 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 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 3.50086 3.58075 2.74626 2.72747 2.71047 2.70989 2.71143 2.64188 2.63620 2.07220 2.63961 2.07062 2.63763 2.07249 2.70373 2.06837 2.06965 2.70407 2.07035 2.07012 2.08147 2.08006 2.07904 1.73565 2.06422 2.06939 2.14958 2.08669 2.07855 2.11791 2.11398 2.06306 2.10580 2.10613 2.07453 2.10252 2.11053 2.06455 2.10775 2.11096 2.07097 2.10125 2.10568 2.08203 2.09545 2.09740 2.10336 2.08238 2.10312 2.09377 2.08626 2.09363 2.09981 2.08970 1.85436 1.92179 1.91649 1.92061 1.92270 1.92666 -1.35503 1.81453 3.10517 1.02588 -1.09907 0.02431 -3.12537 -3.11448 0.01903 3.13933 -0.03091 -0.00521 3.10773 -0.01688 3.09594 3.12767 -0.04269 -0.00101 3.13693 -3.13433 0.00360 -0.00622 3.13977 3.12714 -0.01005 3.12792 -0.01997 0.01416 -3.13373 -0.01646 3.13494 3.12885 -0.00294 0.00162 3.13445 -3.11049 0.02234 -0.00922 -3.14097 3.12789 -0.00385 0.01003 -3.14125 -3.12522 0.00669 0.01172 -3.13967 -3.12115 0.01066 -0.00011 0.00019 0.00003 0.00006 0.00005 0.00004 0.00005 0.00007 0.00005 0.00001 0.00006 0.00000 0.00005 0.00001 0.00004 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00000 -0.00004 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00010 -0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00005 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00006 0.00003 0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00011 0.00052 -0.00025 -0.00015 -0.00009 -0.00006 -0.00006 -0.00003 -0.00005 -0.00004 -0.00003 -0.00001 -0.00003 -0.00004 -0.00004 -0.00007 -0.00005 -0.00007 -0.00006 -0.00005 -0.00015 -0.00013 -0.00013 -0.00005 -0.00002 0.00008 -0.00005 0.00006 0.00003 -0.00009 0.00014 -0.00019 0.00006 -0.00003 0.00000 0.00003 -0.00007 0.00009 -0.00002 -0.00006 0.00005 0.00001 -0.00006 0.00017 -0.00012 -0.00002 0.00008 -0.00006 0.00000 0.00011 -0.00011 0.00002 0.00009 -0.00011 -0.00003 -0.00044 -0.00032 0.00023 0.00028 0.00028 0.00128 0.00104 -0.00080 -0.00082 -0.00067 0.00040 0.00030 0.00043 0.00034 -0.00057 -0.00033 -0.00061 -0.00037 -0.00027 -0.00033 -0.00023 -0.00030 -0.00012 -0.00006 -0.00002 0.00004 -0.00013 -0.00012 -0.00023 -0.00022 0.00021 -0.00011 -0.00002 -0.00035 -0.00024 -0.00012 -0.00030 -0.00018 0.00000 -0.00003 0.00006 0.00003 -0.00014 -0.00014 -0.00016 -0.00016 0.00032 0.00020 0.00064 0.00052 0.00021 0.00021 0.00024 0.00024 -0.00045 0.00058 0.00016 0.00017 0.00015 0.00011 0.00014 0.00017 0.00016 0.00005 0.00016 0.00001 0.00013 0.00004 0.00011 0.00008 0.00011 0.00008 0.00012 0.00012 0.00014 0.00011 0.00007 -0.00022 0.00025 -0.00006 -0.00019 -0.00010 0.00003 0.00007 0.00034 -0.00009 -0.00026 -0.00005 0.00014 -0.00009 0.00004 0.00027 -0.00032 0.00000 0.00016 -0.00016 0.00008 -0.00006 -0.00002 0.00008 -0.00018 0.00010 -0.00001 -0.00009 0.00010 0.00001 -0.00012 0.00011 -0.00008 -0.00008 -0.00030 0.00015 0.00023 0.00007 0.00101 0.00104 -0.00273 -0.00283 -0.00266 0.00011 -0.00010 0.00021 0.00001 0.00011 0.00009 0.00000 -0.00002 0.00023 -0.00023 0.00034 -0.00013 -0.00025 0.00004 -0.00004 0.00025 -0.00024 -0.00004 -0.00045 -0.00025 -0.00016 -0.00041 -0.00014 -0.00039 0.00021 0.00011 -0.00009 -0.00018 -0.00023 -0.00058 0.00023 -0.00011 0.00025 0.00024 0.00004 0.00003 -0.00001 0.00008 0.00024 0.00033 -0.00001 0.00000 0.00034 0.00034 -0.00056 0.00110 -0.00009 0.00002 0.00007 0.00005 0.00008 0.00014 0.00012 0.00001 0.00013 0.00000 0.00010 0.00000 0.00007 0.00002 0.00006 0.00001 0.00006 0.00007 -0.00001 -0.00002 -0.00005 -0.00027 0.00023 0.00002 -0.00024 -0.00004 0.00006 -0.00002 0.00048 -0.00027 -0.00020 -0.00008 0.00014 -0.00006 -0.00003 0.00035 -0.00034 -0.00006 0.00021 -0.00015 0.00002 0.00011 -0.00014 0.00006 -0.00010 0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00011 -0.00052 -0.00062 0.00038 0.00051 0.00034 0.00229 0.00207 -0.00354 -0.00365 -0.00333 0.00051 0.00020 0.00064 0.00034 -0.00046 -0.00024 -0.00060 -0.00039 -0.00004 -0.00057 0.00010 -0.00043 -0.00037 -0.00002 -0.00006 0.00029 -0.00038 -0.00015 -0.00069 -0.00046 0.00006 -0.00051 -0.00016 -0.00074 -0.00004 -0.00001 -0.00039 -0.00036 -0.00024 -0.00061 0.00029 -0.00008 0.00010 0.00010 -0.00012 -0.00013 0.00031 0.00028 0.00089 0.00086 0.00021 0.00021 0.00058 0.00058 3.50030 3.58185 2.74616 2.72749 2.71054 2.70994 2.71150 2.64202 2.63631 2.07221 2.63974 2.07062 2.63774 2.07249 2.70380 2.06838 2.06971 2.70408 2.07041 2.07019 2.08146 2.08004 2.07898 1.73537 2.06444 2.06941 2.14933 2.08666 2.07861 2.11789 2.11446 2.06278 2.10560 2.10605 2.07467 2.10247 2.11050 2.06490 2.10741 2.11090 2.07118 2.10110 2.10571 2.08214 2.09531 2.09747 2.10326 2.08242 2.10311 2.09379 2.08625 2.09366 2.09979 2.08970 1.85425 1.92126 1.91587 1.92100 1.92321 1.92701 -1.35274 1.81660 3.10164 1.02223 -1.10240 0.02481 -3.12516 -3.11383 0.01937 3.13887 -0.03116 -0.00582 3.10735 -0.01692 3.09538 3.12778 -0.04312 -0.00138 3.13690 -3.13439 0.00389 -0.00660 3.13962 3.12645 -0.01051 3.12798 -0.02048 0.01400 -3.13447 -0.01650 3.13493 3.12846 -0.00330 0.00138 3.13384 -3.11019 0.02226 -0.00912 -3.14087 3.12777 -0.00398 0.01034 -3.14097 -3.12433 0.00755 0.01192 -3.13945 -3.12057 0.01124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000033 0.007856 0.001545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.864796e-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 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 4 12 3 4 6 5 7 8 9 13 10 14 11 15 9 16 17 11 18 19 20 21 22 1.8526 1.8948 1.4533 1.4433 1.4343 1.434 1.4348 1.398 1.395 1.0966 1.3968 1.0957 1.3958 1.0967 1.4308 1.0945 1.0952 1.4309 1.0956 1.0955 1.1015 1.1007 1.1002 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 4 2 2 5 1 1 2 3 3 9 2 2 10 3 3 11 4 4 9 5 5 8 6 6 11 7 7 10 1 1 1 20 20 21 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 4 6 6 5 7 7 2 8 8 9 13 13 10 14 14 11 15 15 9 16 16 8 17 17 11 18 18 10 19 19 20 21 22 21 22 22 99.4453 118.2708 118.5673 123.1616 119.5588 119.0921 121.3474 121.1223 118.2045 120.6536 120.6723 118.8617 120.4656 120.9242 118.29 120.7649 120.9492 118.6578 120.3926 120.6468 119.2916 120.0605 120.1724 120.5139 119.3114 120.4999 119.9641 119.5341 119.9563 120.3103 119.731 106.2471 110.1102 109.8069 110.0431 110.1626 110.3897 -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 = 0.0001|-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 = -0.0001|-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 12 12 4 4 4 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 2 2 3 3 13 13 2 2 14 14 3 3 15 15 4 4 16 16 6 6 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 4 4 12 12 12 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 2 8 20 21 22 5 7 5 7 1 8 1 8 10 14 10 14 9 13 9 13 11 15 11 15 9 16 9 16 8 17 8 17 11 18 11 18 10 19 10 19 5 17 5 17 7 19 7 -77.6374 103.9649 177.9134 58.7787 -62.9721 1.3927 -179.0705 -178.4463 1.0905 179.8703 -1.7712 -0.2986 178.06 -0.967 177.3845 179.2023 -2.4462 -0.0579 179.7326 -179.5839 0.2065 -0.3564 179.8958 179.1718 -0.576 179.2169 -1.1442 0.8114 -179.5497 -0.943 179.6188 179.2699 -0.1683 0.093 179.5906 -178.2177 1.28 -0.5283 -179.964 179.2151 -0.2207 0.5745 -179.9805 -179.0616 0.3833 0.6713 -179.8897 -178.8285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.18269999999995 AuxInfo=1/0/N:12,11,10,9,7,5,6,8,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22SC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s1;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836352 0.000000 4.131349 1.415150 0.000000 1.800137 1.404419 2.432783 0.000000 4.585053 2.433048 1.404557 2.788742 0.000000 3.159250 1.404376 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74100 1.22742 0.97701 1.00813 1.06992 0.85329 1.80047 1.80296 1.79408 0.21066 0.21026 0.21174 0.72618 0.75779 0.64346 0.61201 0.65315 0.47970 1.17427 0.81369 0.75905 0.39697 0.92510 0.93729 0.78980 -0.22734 -0.14161 0.17893 1.17427 0.81376 0.76055 0.37625 0.93432 0.93132 0.78654 -0.15971 -0.20509 0.18430 1.17434 0.81383 0.73785 0.64373 0.90182 0.89984 0.80741 0.02719 0.15632 0.24572 1.17435 0.81397 0.75397 0.55100 0.93637 0.93065 0.76152 0.16497 0.11573 0.24314 1.17434 0.81396 0.75310 0.54443 0.93725 0.93599 0.75949 0.11603 0.13020 0.23730 1.17434 0.81398 0.75284 0.54261 0.92539 0.93896 0.76715 0.08781 0.17702 0.24498 1.17438 0.81399 0.75765 0.50350 0.94998 0.91757 0.75753 0.21778 -0.07653 0.22286 1.17437 0.81411 0.75551 0.50542 0.92489 0.94173 0.76385 -0.01841 0.13749 0.23591 1.17437 0.81409 0.75546 0.51546 0.92661 0.94155 0.75950 -0.00912 0.13810 0.23714 1.17437 0.81411 0.75561 0.51348 0.94398 0.92307 0.76073 0.15091 -0.02374 0.23463 1.17420 0.81435 0.72316 0.81062 0.94770 0.94945 0.83791 0.24686 0.24711 0.13462 0.51960 0.23656 0.51577 0.21714 0.51963 0.23829 0.51754 0.21776 0.52011 0.24335 0.52053 0.24455 0.52053 0.24474 0.50939 0.22924 0.51087 0.21987 0.51106 0.22086 0.7089 0.4960 -1.7490 1.9513 -70.4302 -68.6817 -82.5796 -0.6628 3.7286 1.2909 3.4670 5.2155 -8.6825 -0.6628 3.7286 1.2909 78.1496 38.0676 -6.7138 21.7323 8.1821 -20.3522 18.9948 9.7546 -7.5796 -9.1838 -1787.6922 -984.4883 -202.2730 -73.6671 49.5047 -90.6654 3.2608 23.0947 12.7088 -434.3465 -373.9613 -231.0794 20.0646 15.1689 -22.8556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.18269999999995 AuxInfo=1/0/N:12,11,10,9,7,5,6,8,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22SC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s1;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877367 0.000000 4.213784 1.453256 0.000000 1.852576 1.443315 2.486370 0.000000 4.696130 2.494888 1.434010 2.844553 0.000000 3.208641 1.434320 2.482487 2.530853 3.793039 0.000000 5.366182 2.489651 1.434826 3.795973 2.501179 2.836876 0.000000 2.799039 2.468834 2.845718 1.398022 2.449374 3.797647 4.280463 0.000000 4.149318 2.863283 2.458340 2.457789 1.395015 4.296593 3.774361 1.430753 0.000000 4.602142 2.463247 2.848232 3.800562 4.282065 1.396821 2.447525 4.931652 5.128974 0.000000 5.526568 2.860175 2.463087 4.302666 3.777126 2.455108 1.395776 5.131003 4.921334 1.430932 0.000000 1.894850 3.535091 4.787856 2.859131 5.361696 3.621400 5.778128 3.754946 4.948421 4.845692 5.805967 0.000000 5.792617 3.483085 2.185611 3.941090 1.096561 4.665271 2.722683 3.448284 2.167882 4.911899 4.113375 6.400797 0.000000 2.724731 2.178894 3.469177 2.754282 4.668361 1.095726 3.932185 4.143290 4.933162 2.171983 3.453783 3.113239 5.618886 0.000000 6.342753 3.478214 2.184222 4.667679 2.719497 3.933558 1.096714 4.909041 4.109093 3.446794 2.167918 6.748238 2.479526 5.028769 0.000000 2.889868 3.456730 3.940226 2.156331 3.437988 4.682939 5.374971 1.094532 2.194065 5.906463 6.200102 3.874816 4.350133 4.845542 5.986498 0.000000 4.984575 3.958326 3.454774 3.440332 2.167272 5.391701 4.665328 2.186501 1.095211 6.199640 5.898799 5.771061 2.507088 6.010206 4.816390 2.515206 0.000000 5.187937 3.455267 3.943692 4.690533 5.377461 2.163348 3.434246 5.910860 6.200578 1.095580 2.189390 5.307514 5.988810 2.504599 4.345574 6.836116 7.278363 0.000000 6.584470 3.955553 3.457393 5.398111 4.664533 3.441279 2.166003 6.200702 5.896356 2.191430 1.095461 6.789330 4.816039 4.352444 2.503492 7.277412 6.823699 2.514280 0.000000 2.443676 4.516254 5.831379 3.821720 6.435275 4.414268 6.779609 4.705808 5.972341 5.601218 6.688055 1.101466 7.485752 3.698282 7.779196 4.679370 6.760456 5.904421 7.634182 0.000000 2.497253 3.215757 4.421706 3.015358 5.220474 3.009290 5.191652 4.097435 5.095988 4.056079 5.047097 1.100718 6.207560 2.565661 6.180849 4.475715 6.018241 4.440917 5.960267 1.804399 0.000000 2.492717 3.875156 4.914680 3.050463 5.237454 4.269117 5.995079 3.571801 4.681815 5.461752 6.226167 1.100179 6.221479 3.977717 6.863288 3.559148 5.366590 6.042166 7.221041 1.805272 1.807152 0.000000 1.2236035 0.7117806 0.4829659 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4406 LenP2D= 15181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.57D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -822.362389641540 -822.430123287506 -0.067733645965 -822.547302215683 -0.117178928178 -822.543429143841 0.003873071842 -822.554456971795 -0.011027827955 -822.557728877363 -0.003271905567 -822.557753806783 -0.000024929420 -822.557762423878 -0.000008617095 -822.557771636017 -0.000009212140 -822.557771703356 -0.000000067339 -822.557771706341 -0.000000002985 -822.557771849536 -0.000000143194 -822.557771854118 -0.000000004582 -822.557771854210 -0.000000000092 -822.557771854275 -0.000000000065 -822.557771854281 -0.000000000006 -822.557771854 16 8.200607466804e+02 -3.385232125499e+03 1.015838479370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.78910609e-01 1.95157578e-01 -6.88115641e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006961458 -0.013935634 0.034916318 -0.007103238 -0.016193487 0.003561007 0.006846856 0.010435595 -0.001858273 -0.024786706 0.018820021 -0.002914434 -0.009893475 0.020774195 -0.001360038 0.016007894 -0.024256426 -0.000132187 0.022235439 -0.008072738 -0.002010565 -0.011033159 -0.009547587 0.003060985 0.019451927 0.018047312 -0.004748335 -0.016084010 -0.015607488 0.003929101 0.016812511 0.020243402 -0.004863624 -0.002094888 -0.002892341 -0.022859175 0.005662237 0.002577403 -0.001092145 -0.009220795 0.000519233 0.002037018 0.001596634 0.005900735 -0.000900623 -0.005235450 -0.003552468 0.001570086 -0.001940614 0.005901460 -0.000408439 0.001565069 -0.006144468 0.000648469 0.006462291 -0.000674456 -0.000754641 -0.003777698 -0.003836810 0.003076681 0.003708761 -0.002539057 -0.004663376 -0.002218130 0.004033603 -0.004233809 0.034916318 0.011032167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.570468844193 -822.570493349670 -0.000024505478 -822.570490081516 0.000003268155 -822.570494449285 -0.000004367769 -822.570494506570 -0.000000057285 -822.570494532056 -0.000000025486 -822.570494534094 -0.000000002038 -822.570494534128 -0.000000000034 -822.570494534159 -0.000000000031 -822.570494534158 0.000000000001 -822.570494534 10 8.192081020598e+02 -3.360898750647e+03 1.004178730746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O 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 -88.079401 -9.936775 -9.924243 -9.922706 -9.916827 -9.913047 -9.912766 -9.912279 -9.911116 -9.910657 -9.910544 -9.906931 -7.680213 -5.703754 -5.699007 -5.688644 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74105 1.22734 0.97798 1.00770 1.07416 0.87262 1.80150 1.80026 1.79335 0.21081 0.21084 0.21215 0.73451 0.72041 0.62893 0.68077 0.61698 0.51735 1.17437 0.81378 0.75439 0.45784 0.90132 0.91987 0.77877 -0.26416 -0.13334 0.18742 1.17437 0.81382 0.75637 0.44438 0.91413 0.91484 0.77388 -0.17160 -0.20092 0.19064 1.17443 0.81387 0.73729 0.65933 0.87228 0.89156 0.79752 0.04710 0.13783 0.25040 1.17439 0.81401 0.75378 0.55880 0.93176 0.91835 0.76092 0.16611 0.10879 0.24724 1.17438 0.81399 0.75335 0.54966 0.93334 0.91960 0.76072 0.12428 0.12709 0.24101 1.17438 0.81401 0.75324 0.55193 0.91189 0.93587 0.76395 0.09636 0.16423 0.24807 1.17442 0.81404 0.75646 0.53329 0.94122 0.90803 0.75427 0.19358 -0.05530 0.23172 1.17441 0.81415 0.75478 0.52246 0.91391 0.93258 0.76119 -0.01659 0.13948 0.23900 1.17441 0.81412 0.75469 0.53393 0.91481 0.93214 0.75728 -0.00788 0.13853 0.23818 1.17441 0.81415 0.75472 0.53108 0.93191 0.91450 0.75867 0.14433 -0.01937 0.23823 1.17430 0.81437 0.72252 0.81848 0.94985 0.92583 0.80755 0.24459 0.23661 0.15282 0.51548 0.24475 0.51154 0.22529 0.51568 0.24637 0.51374 0.22845 0.51551 0.25333 0.51597 0.25531 0.51594 0.25463 0.50689 0.23933 0.50803 0.21919 0.50767 0.22407 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 S C C C C C C C C C C C H H H H H H H H H H 0.171309 0.409736 0.390085 -0.381626 -0.434143 -0.397415 -0.413915 -0.251728 -0.235358 -0.250225 -0.242636 -0.846907 0.239773 0.263176 0.237947 0.257804 0.231158 0.228719 0.229429 0.253775 0.272785 0.268257 0.00000 3.41211129e-01 1.16950397e-01 -6.55102095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8673 0.2973 -1.6651 1.9008 -71.7173 -67.6940 -82.9075 -0.1612 3.0199 1.5263 2.3890 6.4123 -8.8012 -0.1612 3.0199 1.5263 93.3374 31.5386 -7.3434 22.5804 6.1292 -19.9746 20.5957 7.3395 -6.9562 -9.4101 -1816.4224 -1045.9936 -212.0128 -78.3818 62.1784 -87.4933 -11.0134 46.3625 -5.9751 -440.5373 -369.5804 -248.6167 16.2622 18.9646 -23.0924 0 -822.5704945 3.812E-9 6.373E-5 1.7761267,4.7673607,-6.5434874,-0.1198511,2.2452413,1.1347642 C01 [X(C11H10S1)] 0.3412111 0.1169504 -0.6551021 @ 0.000052020 0.000193012 0.000155827 0.000038750 0.000131624 -0.000029523 -0.000004347 -0.000042011 -0.000014279 -0.000108475 -0.000247054 0.000040905 0.000063600 0.000021298 0.000016152 -0.000101617 -0.000001442 -0.000001344 0.000015074 0.000053831 -0.000006668 -0.000015529 0.000026211 0.000024931 -0.000035145 0.000005114 -0.000004601 0.000031374 -0.000025311 -0.000012607 0.000000091 -0.000033676 0.000019357 -0.000039092 -0.000097145 -0.000245511 0.000001567 0.000015500 -0.000011050 0.000029703 -0.000028465 0.000011830 0.000023702 -0.000016734 -0.000003407 -0.000015032 0.000011157 -0.000028510 0.000014950 0.000031644 -0.000001553 -0.000000075 -0.000030368 0.000024777 0.000027913 -0.000004488 -0.000003195 -0.000012064 -0.000011676 0.000022842 0.000026953 0.000011435 0.000016590 0.000005678 0.000037545 0.000029036 164.18269999999995 AuxInfo=1/0/N:12,11,10,9,7,5,6,8,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22SC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s1;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000066240 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.18269999999995 0 1 AuxInfo=1/0/N:12,11,10,9,7,5,6,8,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22SC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s1;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6611.inp" -scrdir="/scratch/" chk=000066240-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 000066240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.000254 0.000062 0.017086 0.004823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.390408e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 714.9414592329 148 340 148 46 46 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 22 22 22 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 0 164.18269999999995 AuxInfo=1/0/N:12,11,10,9,7,5,6,8,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22SC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s1;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877367 0.000000 4.213784 1.453256 0.000000 1.852575 1.443316 2.486371 0.000000 4.696130 2.494888 1.434010 2.844554 0.000000 3.208641 1.434319 2.482487 2.530853 3.793039 0.000000 5.366182 2.489650 1.434826 3.795973 2.501179 2.836876 0.000000 2.799038 2.468834 2.845718 1.398022 2.449373 3.797647 4.280463 0.000000 4.149317 2.863283 2.458340 2.457789 1.395015 4.296592 3.774361 1.430752 0.000000 4.602142 2.463246 2.848232 3.800563 4.282065 1.396822 2.447525 4.931651 5.128974 0.000000 5.526568 2.860174 2.463087 4.302666 3.777126 2.455108 1.395776 5.131003 4.921333 1.430932 0.000000 1.894849 3.535091 4.787856 2.859130 5.361696 3.621399 5.778128 3.754946 4.948420 4.845692 5.805967 0.000000 5.792617 3.483085 2.185611 3.941091 1.096561 4.665272 2.722683 3.448284 2.167883 4.911900 4.113375 6.400797 0.000000 2.724731 2.178894 3.469177 2.754282 4.668361 1.095726 3.932185 4.143290 4.933161 2.171983 3.453783 3.113238 5.618886 0.000000 6.342752 3.478214 2.184222 4.667680 2.719496 3.933559 1.096714 4.909041 4.109093 3.446794 2.167919 6.748238 2.479526 5.028769 0.000000 2.889867 3.456731 3.940227 2.156331 3.437989 4.682939 5.374972 1.094533 2.194065 5.906464 6.200102 3.874815 4.350133 4.845542 5.986499 0.000000 4.984574 3.958326 3.454773 3.440332 2.167271 5.391700 4.665328 2.186500 1.095211 6.199639 5.898798 5.771061 2.507088 6.010205 4.816389 2.515206 0.000000 5.187936 3.455266 3.943692 4.690533 5.377460 2.163347 3.434245 5.910859 6.200577 1.095579 2.189390 5.307514 5.988810 2.504599 4.345574 6.836115 7.278362 0.000000 6.584469 3.955552 3.457393 5.398111 4.664532 3.441279 2.166002 6.200701 5.896355 2.191430 1.095461 6.789329 4.816038 4.352444 2.503491 7.277412 6.823698 2.514280 0.000000 2.443676 4.516254 5.831378 3.821719 6.435275 4.414268 6.779609 4.705808 5.972340 5.601218 6.688054 1.101466 7.485752 3.698281 7.779196 4.679370 6.760455 5.904420 7.634182 0.000000 2.497254 3.215758 4.421707 3.015358 5.220475 3.009289 5.191652 4.097435 5.095988 4.056079 5.047097 1.100719 6.207560 2.565661 6.180849 4.475716 6.018242 4.440916 5.960267 1.804399 0.000000 2.492718 3.875156 4.914680 3.050463 5.237454 4.269117 5.995079 3.571801 4.681814 5.461752 6.226166 1.100179 6.221479 3.977716 6.863288 3.559149 5.366591 6.042165 7.221041 1.805272 1.807152 0.000000 C11H10S 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 0 164.18269999999995 AuxInfo=1/0/N:12,11,10,9,7,5,6,8,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22SC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s1;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2236037 0.7117807 0.4829659 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= 4656 NPrTT= 23286 LenC2= 4406 LenP2D= 15181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.57D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -822.386944148758 -822.443905442431 -0.056961293673 -822.557312627996 -0.113407185565 -822.556045766549 0.001266861447 -822.565596172303 -0.009550405754 -822.570274080295 -0.004677907993 -822.570301954085 -0.000027873790 -822.570311165746 -0.000009211661 -822.570501964057 -0.000190798310 -822.570502099413 -0.000000135357 -822.570502126245 -0.000000026832 -822.570502317775 -0.000000191530 -822.570502324576 -0.000000006801 -822.570502324893 -0.000000000318 -822.570502324913 -0.000000000020 -822.570502324939 -0.000000000026 -822.570502324917 0.000000000022 -822.570502325 17 8.192081186955e+02 -3.360899091005e+03 1.004179010751e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452374. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 4.38D+02 1.12D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 7.36D+01 1.87D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 5.32D-01 8.15D-02. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 1.38D-04 1.03D-03. 47 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 3.25D-08 1.50D-05. 8 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 1.74D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 7.45D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 321 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.401 7.008 162.521 -3.724 1.506 68.866 338.724 23.943 357.725 -21.433 8.514 113.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT838.300S 2017-05-31T00:23:12.000+02:00 -88.07940 -9.93678 -9.92424 -9.92270 -9.91683 -9.91304 -9.91276 -9.91228 -9.91111 -9.91065 -9.91054 -9.90692 -7.68021 -5.70375 -5.69900 -5.68864 -0.80110 -0.75290 -0.72589 -0.68611 -0.67622 -0.65240 -0.58835 -0.56404 -0.55776 -0.51999 -0.46452 -0.45486 -0.44579 -0.40116 -0.39706 -0.38355 -0.37720 -0.37351 -0.36481 -0.35859 -0.35000 -0.33056 -0.31044 -0.30293 -0.29437 -0.27673 -0.25522 -0.22704 -0.20133 -0.19111 -0.07766 -0.04680 -0.02113 0.01988 0.02742 0.04448 0.10182 0.11226 0.11487 0.12724 0.12842 0.13209 0.13885 0.14445 0.15072 0.16303 0.18578 0.19546 0.21742 0.22017 0.22634 0.23808 0.24680 0.25319 0.25871 0.26834 0.27684 0.28082 0.29971 0.32149 0.32840 0.34618 0.35181 0.35848 0.36275 0.37278 0.37775 0.38226 0.38559 0.39562 0.40372 0.41007 0.42133 0.42478 0.43586 0.44159 0.45209 0.45715 0.49238 0.50227 0.51915 0.55562 0.55864 0.58870 0.60273 0.61671 0.62600 0.63759 0.64942 0.68282 0.71130 0.72451 0.76979 0.80548 0.83268 0.85332 0.89902 0.92184 0.94430 0.95467 0.96851 0.99291 1.00040 1.04938 1.05324 1.08314 1.10592 1.12741 1.16243 1.16474 1.21185 1.23699 1.25761 1.31343 1.43325 1.47462 5.14919 5.19289 5.20889 7.48212 22.26301 22.47014 22.54485 22.56064 22.57092 22.59691 22.66171 22.68798 22.71172 22.76072 22.78738 191.73387 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 S C C C C C C C C C C C H H H H H H H H H H 0.171328 0.409901 0.390156 -0.381785 -0.434177 -0.397336 -0.413930 -0.251829 -0.235336 -0.250210 -0.242700 -0.846878 0.239779 0.263136 0.237945 0.257833 0.231141 0.228696 0.229450 0.253773 0.272785 0.268258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S C C C C C C C C C C C 0.171328 0.409901 0.390156 -0.381785 -0.194398 -0.134199 -0.175985 0.006004 -0.004195 -0.021514 -0.013249 -0.052063 0.00000 -3.83784861e-01 2.20761364e-02 6.41412600e-01 1.71400705e+02 7.00757422e+00 1.62520599e+02 -3.72448488e+00 1.50580362e+00 6.88663922e+01 -10.7304 -0.0032 -0.0028 -0.0019 4.9829 12.0302 64.9418 91.0372 136.4859 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 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 64.7984 91.0335 136.4776 159.7093 179.9818 214.2643 266.2894 368.3347 415.5601 420.2395 473.2331 509.2262 525.4429 553.7690 634.7653 643.3460 655.3803 747.7150 785.2165 789.8964 806.7246 816.9118 885.9876 925.9686 949.6502 965.1938 969.4017 987.4090 988.5248 998.2954 1024.4208 1060.4922 1132.6685 1158.8005 1170.1368 1200.6075 1234.4280 1259.9525 1339.5996 1355.1829 1397.1628 1409.0958 1431.1623 1443.7601 1446.1853 1463.4792 1505.7637 1572.8672 1593.1641 1630.4949 3010.0362 3121.3759 3124.8462 3130.4944 3132.6690 3135.2060 3144.6789 3145.6809 3162.2917 3164.3862 3.3327 3.5517 1.0631 3.5581 3.9474 6.5795 3.9169 8.6356 4.3591 3.2701 3.2387 7.1496 7.1872 3.2998 4.0678 5.0597 6.6974 1.2715 5.1750 1.9122 5.0993 1.6151 1.6191 1.4188 5.9669 1.2812 1.2498 1.3723 1.2981 1.3320 2.3640 2.1590 1.7506 1.2632 1.1001 1.5289 1.9059 1.6380 1.1418 2.0457 3.1019 4.6920 2.7677 1.1594 2.0196 1.0557 3.6750 7.6894 5.5813 6.7273 1.0279 1.0862 1.0869 1.0885 1.1048 1.1044 1.0932 1.0937 1.1004 1.0985 0.0082 0.0173 0.0117 0.0535 0.0753 0.1780 0.1636 0.6903 0.4435 0.3403 0.4273 1.0923 1.1691 0.5962 0.9657 1.2338 1.6949 0.4188 1.8799 0.7029 1.9553 0.6350 0.7488 0.7167 3.1705 0.7032 0.6920 0.7883 0.7473 0.7821 1.4617 1.4306 1.3232 0.9994 0.8875 1.2985 1.7111 1.5321 1.2073 2.2135 3.5676 5.4889 3.3401 1.4239 2.4887 1.3322 4.9093 11.2079 8.3466 10.5374 5.4869 6.2353 6.2529 6.2851 6.3882 6.3960 6.3694 6.3767 6.4834 6.4811 1.7901 0.6520 0.0232 1.1717 2.1379 1.1288 3.5358 0.2628 2.1029 8.2424 0.2630 0.2274 0.5077 5.4507 1.1831 0.5685 5.9111 1.3134 1.6016 77.1081 4.1856 67.5716 1.7702 0.0348 10.4463 4.4403 2.2362 2.8534 18.6455 3.9178 8.8593 4.7154 1.4103 0.2443 3.0723 2.4029 4.8700 8.8510 1.0293 15.9140 6.4480 0.0035 1.9123 15.2361 0.8455 10.2327 12.8133 5.3276 3.8455 0.1889 31.5086 1.1052 2.7874 4.6030 15.1240 12.7496 1.2351 36.7780 44.1839 10.5005 16 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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