Gaussian 09 GINC-KIMIK2029 CBGUSER 000178729 EM64L-G09RevD.01 13-Sep-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 176.21499999999992 0 1 AuxInfo=1/0/N:7,11,10,9,8,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1,11.3/rA:19S3SO1CC3C3CC3C3C3C3HHHHHHHH/rB:;s1;s1s2;s1;s2s5;s4;s5;s6;s8;s9s10;s4;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17505.inp" -scrdir="/scratch/" chk=000178729.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 000178729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 1 2 2 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 3 4 5 4 6 7 12 6 8 9 13 14 15 10 16 11 17 11 18 19 1.5008 1.8351 1.7913 1.8217 1.7722 1.5235 1.0944 1.3935 1.3933 1.3936 1.0957 1.0963 1.0966 1.3949 1.0863 1.3961 1.0865 1.3969 1.0862 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 1 1 1 2 2 7 1 1 6 2 2 5 4 4 4 13 13 14 5 5 10 6 6 11 8 8 11 9 9 10 1 1 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 5 6 2 7 12 7 12 12 6 8 8 5 9 9 13 14 15 14 15 15 10 16 16 11 17 17 11 18 18 10 19 19 107.4425 104.2168 95.0631 96.226 111.6082 109.4109 107.5035 109.7261 108.9365 109.6123 117.5838 121.7805 120.6351 116.8926 123.0074 120.0866 111.2713 110.6005 112.1904 107.209 108.2556 107.0905 119.3112 121.0709 119.6179 119.506 121.0902 119.4037 120.2049 119.9246 119.8704 120.2553 119.8888 119.8558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 3 3 4 4 6 6 6 4 4 1 1 1 2 2 2 12 12 12 1 1 8 8 1 1 6 6 2 2 5 5 5 5 16 16 6 6 17 17 8 8 18 18 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 4 4 4 5 5 5 5 4 4 4 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 7 12 2 7 12 6 8 6 8 1 7 12 5 9 13 14 15 13 14 15 13 14 15 2 9 2 9 10 16 10 16 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 -91.4508 146.9154 27.9496 15.1842 -106.4496 134.5847 100.431 -79.2741 -9.0125 171.2824 -15.7154 105.7358 -134.264 10.3749 -170.9552 -177.7187 -58.6727 60.8252 59.52 178.566 -61.936 -60.0674 58.9786 178.4766 -0.8889 -179.5998 178.8197 0.1088 179.8377 -0.2256 0.1415 -179.9218 -178.9364 0.9868 -0.3074 179.6158 -0.1916 179.9259 179.8707 -0.0117 0.2573 -179.9024 -179.6672 0.1731 -0.0074 -179.8478 179.8751 0.0347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 114 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 19 19 19 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= 4095 NPrTT= 19954 LenC2= 3845 LenP2D= 12843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.65D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00405 0.00462 0.01514 0.01555 0.01925 0.02132 0.02141 0.02147 0.02153 0.02170 0.02463 0.04417 0.05529 0.05657 0.05914 0.06456 0.08005 0.09814 0.13257 0.15927 0.15963 0.16000 0.16000 0.16029 0.16041 0.16196 0.18159 0.19166 0.20565 0.21997 0.22649 0.24595 0.24643 0.25424 0.27856 0.30444 0.34074 0.34146 0.34273 0.34379 0.35219 0.35241 0.35245 0.35310 0.40427 0.42447 0.45336 0.46161 0.46612 0.47267 0.57601 RFO step: Lambda=-1.55388132D-07. 1 2 0.00029679 0.00000010 0.00000132 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.14814 3.76615 3.58837 3.55642 3.45455 2.88739 2.08180 2.66743 2.65741 2.67133 2.08717 2.09052 2.08717 2.67350 2.06994 2.67188 2.06868 2.67528 2.06837 2.06984 1.87971 1.85673 1.56957 1.64418 1.89020 1.89208 1.80585 1.97945 1.88299 2.00266 2.04506 2.10850 2.12470 2.06067 2.13768 2.08440 1.92343 1.93501 1.94523 1.88286 1.87984 1.89546 2.07466 2.10323 2.10527 2.08064 2.10120 2.10134 2.09084 2.09345 2.09889 2.11107 2.08040 2.09171 -1.29754 2.83106 0.69776 0.57342 -1.58116 2.56872 1.49672 -1.54014 -0.39615 2.85017 -0.56235 1.53860 -2.50625 0.32967 -2.84361 -3.09704 -1.01368 1.10000 1.08626 -3.11357 -0.99989 -1.08876 0.99460 3.10828 0.06332 -3.04759 3.09914 -0.01177 3.04214 -0.09135 0.01012 -3.12336 -3.10017 0.04304 0.00933 -3.13065 -0.00618 3.13828 3.12730 -0.01142 -0.00570 3.13947 3.13427 -0.00374 0.00413 -3.14106 -3.14033 -0.00234 -0.00009 0.00014 -0.00005 -0.00001 0.00007 0.00005 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00003 -0.00006 -0.00003 0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00002 0.00007 -0.00002 -0.00005 -0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00016 -0.00005 -0.00016 -0.00008 0.00003 0.00005 0.00005 0.00011 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00013 0.00007 0.00006 0.00006 0.00015 -0.00002 -0.00008 0.00011 0.00001 -0.00017 0.00005 0.00000 -0.00007 0.00000 -0.00002 0.00002 -0.00008 -0.00006 0.00007 0.00002 0.00001 0.00004 0.00006 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00049 -0.00071 -0.00046 -0.00039 -0.00060 -0.00035 0.00031 0.00057 0.00015 0.00041 0.00049 0.00063 0.00051 -0.00044 -0.00049 0.00035 0.00028 0.00034 0.00010 0.00004 0.00009 0.00013 0.00007 0.00012 0.00020 0.00025 -0.00005 -0.00001 -0.00024 -0.00025 0.00003 0.00001 0.00004 -0.00003 -0.00001 -0.00008 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00006 0.00008 0.00001 0.00000 0.00007 0.00000 0.00007 -0.00004 0.00070 -0.00017 -0.00019 0.00022 0.00013 -0.00004 0.00003 0.00004 -0.00006 -0.00001 0.00001 -0.00005 -0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00039 0.00017 -0.00025 -0.00012 0.00000 -0.00040 -0.00010 0.00008 0.00023 0.00017 0.00024 -0.00004 -0.00018 -0.00011 -0.00004 0.00014 0.00000 -0.00002 -0.00017 0.00006 -0.00001 0.00015 0.00010 -0.00008 -0.00002 -0.00004 0.00003 0.00001 -0.00002 -0.00006 0.00008 0.00000 -0.00008 0.00008 0.00013 0.00027 0.00033 0.00026 0.00041 0.00047 0.00041 0.00031 0.00007 -0.00004 -0.00040 -0.00086 -0.00040 0.00050 0.00036 -0.00014 -0.00008 -0.00001 0.00009 0.00015 0.00021 -0.00043 -0.00038 -0.00031 -0.00032 -0.00018 -0.00021 -0.00007 0.00047 0.00000 0.00033 -0.00013 0.00011 0.00029 -0.00005 0.00014 -0.00048 -0.00032 -0.00002 0.00014 -0.00011 0.00024 -0.00029 0.00006 0.00038 0.00002 0.00021 -0.00014 -0.00020 0.00066 -0.00034 -0.00026 0.00025 0.00018 0.00001 0.00014 0.00005 -0.00007 0.00001 0.00002 -0.00004 0.00001 0.00004 0.00004 0.00001 -0.00002 0.00000 0.00002 0.00052 0.00024 -0.00018 -0.00006 0.00015 -0.00043 -0.00018 0.00020 0.00023 0.00000 0.00029 -0.00005 -0.00025 -0.00010 -0.00005 0.00015 -0.00008 -0.00008 -0.00010 0.00008 0.00001 0.00019 0.00016 -0.00011 -0.00005 -0.00002 0.00002 0.00000 -0.00004 -0.00007 0.00011 0.00000 -0.00009 0.00009 -0.00036 -0.00043 -0.00012 -0.00012 -0.00019 0.00012 0.00072 0.00088 0.00021 0.00037 0.00008 -0.00023 0.00011 0.00006 -0.00013 0.00021 0.00021 0.00032 0.00019 0.00019 0.00030 -0.00030 -0.00031 -0.00019 -0.00012 0.00007 -0.00026 -0.00008 0.00023 -0.00025 0.00036 -0.00012 0.00014 0.00025 -0.00005 0.00006 -0.00051 -0.00034 -0.00003 0.00014 -0.00010 0.00019 -0.00021 0.00008 0.00038 0.00009 0.00021 -0.00008 3.14794 3.76680 3.58803 3.55615 3.45480 2.88758 2.08182 2.66757 2.65746 2.67126 2.08719 2.09053 2.08713 2.67351 2.06998 2.67193 2.06869 2.67526 2.06837 2.06986 1.88023 1.85697 1.56939 1.64412 1.89036 1.89165 1.80567 1.97965 1.88323 2.00266 2.04534 2.10845 2.12444 2.06057 2.13763 2.08456 1.92335 1.93492 1.94512 1.88294 1.87985 1.89565 2.07482 2.10312 2.10522 2.08062 2.10122 2.10135 2.09080 2.09338 2.09900 2.11107 2.08031 2.09180 -1.29790 2.83063 0.69763 0.57330 -1.58135 2.56884 1.49744 -1.53926 -0.39594 2.85054 -0.56227 1.53837 -2.50614 0.32972 -2.84374 -3.09683 -1.01347 1.10032 1.08645 -3.11338 -0.99958 -1.08906 0.99429 3.10809 0.06319 -3.04752 3.09887 -0.01185 3.04237 -0.09159 0.01048 -3.12348 -3.10002 0.04330 0.00927 -3.13059 -0.00668 3.13795 3.12727 -0.01128 -0.00580 3.13966 3.13406 -0.00366 0.00452 -3.14096 -3.14012 -0.00242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000026 0.001892 0.000297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.976025e-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 1 1 1 2 2 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 3 4 5 4 6 7 12 6 8 9 13 14 15 10 16 11 17 11 18 19 1.6659 1.993 1.8989 1.882 1.8281 1.5279 1.1016 1.4115 1.4062 1.4136 1.1045 1.1063 1.1045 1.4148 1.0954 1.4139 1.0947 1.4157 1.0945 1.0953 -DE/DX = -0.0001|-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 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 3 3 4 4 1 1 1 2 2 7 1 1 6 2 2 5 4 4 4 13 13 14 5 5 10 6 6 11 8 8 11 9 9 10 1 1 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 5 6 2 7 12 7 12 12 6 8 8 5 9 9 13 14 15 14 15 15 10 16 16 11 17 17 11 18 18 10 19 19 107.6996 106.3829 89.9299 94.2047 108.3005 108.4081 103.4678 113.4142 107.8875 114.7439 117.1732 120.8083 121.7361 118.0677 122.4802 119.4276 110.2044 110.8678 111.4532 107.8799 107.7072 108.602 118.8691 120.506 120.6233 119.2119 120.39 120.398 119.7964 119.9461 120.2573 120.9553 119.1982 119.8462 -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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 3 3 5 5 5 3 3 4 4 6 6 6 4 4 1 1 1 2 2 2 12 12 12 1 1 8 8 1 1 6 6 2 2 5 5 5 5 16 16 6 6 17 17 8 8 18 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 4 4 4 4 4 4 5 5 5 5 4 4 4 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 7 12 2 7 12 6 8 6 8 1 7 12 5 9 13 14 15 13 14 15 13 14 15 2 9 2 9 10 16 10 16 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 -74.3435 162.208 39.9784 32.8548 -90.5937 147.1768 85.7556 -88.2436 -22.6979 163.3029 -32.2204 88.1554 -143.5977 18.8885 -162.9268 -177.4473 -58.0795 63.0254 62.238 -178.3942 -57.2894 -62.3815 56.9864 178.0912 3.6277 -174.6141 177.5674 -0.6745 174.3018 -5.2337 0.5799 -178.9556 -177.6264 2.4662 0.5345 -179.3728 -0.3538 179.8104 179.1811 -0.6546 -0.3266 179.8784 179.5807 -0.2143 0.2369 -179.9694 -179.9279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.21499999999992 AuxInfo=1/0/N:7,11,10,9,8,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1,11.3/rA:19S3SO1CC3C3CC3C3C3C3HHHHHHHH/rB:;s1;s1s2;s1;s2s5;s4;s5;s6;s8;s9s10;s4;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.024623 0.000000 1.500779 3.711888 0.000000 1.835082 1.821717 2.696463 0.000000 1.791307 2.704861 2.604150 2.675166 0.000000 2.731708 1.772151 3.487309 2.675707 1.393480 0.000000 2.747137 2.741009 3.918308 1.523477 3.598313 3.594700 0.000000 2.789060 4.020317 3.354285 4.030402 1.393269 2.421080 4.826789 0.000000 4.042158 2.788045 4.698125 4.033881 2.414710 1.393571 4.825113 2.802065 0.000000 4.076806 4.556388 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3.926590 6.529982 2.178418 3.452093 1.094534 2.182605 7.058829 7.369110 7.036534 5.800287 2.519127 4.355260 0.000000 5.785710 5.017978 6.370324 6.111807 3.892509 3.428653 6.544135 3.440722 2.170207 2.178835 1.095312 7.039161 7.079489 7.368285 5.824081 4.352252 2.502181 2.512328 0.000000 1.2444293 0.7401081 0.5738243 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 19954 LenC2= 3828 LenP2D= 12717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.11D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1179.82341773089 -1179.27491303295 0.548504697948 -1179.91134141592 -0.636428382976 -1180.16188919866 -0.250547782739 -1180.20594157144 -0.044052372779 -1180.20712913340 -0.001187561957 -1180.20844594906 -0.001316815669 -1180.20858298337 -0.000137034310 -1180.20862032860 -0.000037345221 -1180.20862504116 -0.000004712565 -1180.20866019503 -0.000035153865 -1180.20866041342 -0.000000218398 -1180.20866027878 0.000000134649 -1180.20866047121 -0.000000192436 -1180.20866048365 -0.000000012434 -1180.20866048438 -0.000000000731 -1180.20866048444 -0.000000000060 -1180.20866048447 -0.000000000028 -1180.20866048443 0.000000000034 -1180.20866048 19 1.177432688295e+03 -4.389472018967e+03 1.230225907804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.57034609e-01 1.00162294e+00 -1.24943578e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.001213173 0.020771187 -0.117366764 0.000389928 0.033030238 0.021267270 0.017717896 -0.087168410 0.123931136 0.026260103 0.029097557 -0.009509266 -0.022591474 0.012688654 -0.012881418 -0.000896881 -0.001162161 -0.000190873 0.003208037 -0.002078863 -0.006671692 0.003060283 -0.009311545 -0.003353565 -0.006741234 0.012535899 0.004650590 -0.011005221 -0.008060177 -0.002183688 -0.006183635 0.004083851 0.001117637 -0.000268799 -0.005663189 0.006333887 0.001156099 0.004666298 0.001115403 0.005381398 -0.004931099 -0.002127864 -0.004412011 0.002379203 -0.002729101 0.002139779 -0.006100806 -0.002011937 0.000892626 0.005654533 0.001761402 -0.004312337 -0.003592117 -0.001514393 -0.005007731 0.003160947 0.000363237 0.123931136 0.027294389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1180.24686163830 -1180.24687838570 -0.000016747403 -1180.24686880047 0.000009585232 -1180.24687932732 -0.000010526854 -1180.24687993559 -0.000000608264 -1180.24687994655 -0.000000010965 -1180.24687995225 -0.000000005697 -1180.24687995246 -0.000000000206 -1180.24687995249 -0.000000000035 -1180.24687995248 0.000000000011 -1180.24687995 10 1.176170711811e+03 -4.341444320117e+03 1.207186969202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.194983 -88.112043 -18.731153 -9.974095 -9.964075 -9.950136 -9.935811 -9.931881 -9.930876 -9.926930 -9.918834 -7.791506 -7.713172 -5.812027 -5.810299 -5.804334 -5.736312 -5.731798 -5.722151 -0.884223 -0.813270 -0.766378 -0.715080 -0.705654 -0.661782 -0.639065 -0.570996 -0.550700 -0.546565 -0.465009 -0.443556 -0.433973 -0.419542 -0.411292 -0.388163 -0.383448 -0.373371 -0.359809 -0.338992 -0.336164 -0.333194 -0.322633 -0.307945 -0.273487 -0.251669 -0.208914 -0.203950 -0.184357 -0.074687 -0.066135 -0.058733 -0.014344 -0.000966 0.005331 0.028349 0.083385 0.092937 0.108595 0.112755 0.118406 0.123276 0.137019 0.151834 0.159015 0.165232 0.200134 0.209995 0.224836 0.237401 0.249415 0.260442 0.271708 0.290283 0.297001 0.314855 0.319531 0.330143 0.336028 0.348042 0.354522 0.372695 0.386109 0.393213 0.396844 0.410273 0.414508 0.426884 0.437421 0.475913 0.486550 0.502064 0.516776 0.546606 0.550460 0.590551 0.593433 0.612084 0.628438 0.666120 0.686818 0.713411 0.722716 0.744369 0.770615 0.777451 0.843402 0.896936 0.901573 0.913063 0.941705 0.978796 0.987823 1.002789 1.065403 1.078435 1.086588 1.107679 1.113435 1.188032 1.190825 1.266495 1.409744 1.451881 5.074014 5.107441 5.121587 5.137604 5.161411 5.212269 7.387945 7.535624 22.262361 22.477277 22.513957 22.543329 22.602599 22.635728 22.644415 22.761491 41.431846 191.634420 191.798159 121.096529 121.095988 29.121289 15.957539 15.954858 15.953434 15.955309 15.955271 15.956317 15.956219 15.956878 18.399310 18.392640 17.462702 17.466619 17.474385 17.453142 17.459667 17.473335 2.531813 1.671001 1.683157 1.787960 1.606466 2.172473 1.974621 1.480830 1.683227 1.626387 1.369801 1.272922 1.448546 1.292751 1.264487 1.604204 1.342865 1.437214 1.135079 1.530320 1.664969 1.462520 1.812495 1.887944 1.328214 1.244163 1.897788 2.012653 2.317056 1.672905 2.080175 1.556453 2.507075 2.254295 2.391128 2.423832 1.821131 1.157362 1.244388 1.361511 1.164882 1.190899 1.355308 1.077661 1.223595 1.082376 1.023979 1.102400 1.340771 1.338996 1.262252 1.628548 1.345226 1.601212 1.570838 1.692108 1.407490 1.438553 1.723274 1.677659 1.770226 1.622155 1.706512 1.644238 2.228309 2.420236 2.128645 2.073143 2.162830 2.550968 1.730445 2.393293 1.984198 2.508117 2.483871 2.719140 2.795567 2.416742 2.318052 2.516448 2.575922 2.506518 2.695071 2.668906 2.557303 2.580796 2.699607 2.994011 2.965262 3.133961 3.065497 3.072981 3.153965 3.045645 2.669175 2.631960 2.682888 2.639190 3.152985 2.834130 2.842762 2.695344 4.415812 3.271897 13.851375 13.865781 13.868356 13.887396 13.838114 13.874613 29.748710 29.803688 57.407761 57.409078 57.407099 57.406037 57.382062 57.395484 57.395245 57.384410 105.858961 495.249567 495.426360 1.176170711811D+03 PT653.300S 2017-09-13T06:28:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O C C C C C C C C H H H H H H H H 0.824993 0.328312 -0.680590 -0.732045 -0.085603 -0.172997 -0.612502 -0.247697 -0.255096 -0.227554 -0.216386 0.353099 0.246652 0.234328 0.243496 0.258670 0.255097 0.243404 0.242417 0.00000 -9.95014 -9.93581 -9.93188 -9.93088 -9.92693 -9.91883 -7.79151 -7.71317 -5.81203 -5.81030 -5.80433 -5.73631 -5.73180 -5.72215 -0.88422 -0.81327 -0.76638 -0.71508 -0.70565 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.19498 -88.11204 -18.73115 -9.97410 -9.96408 -9.95014 -9.93581 -9.93188 -9.93088 -9.92693 -9.91883 -7.79151 -7.71317 -5.81203 -5.81030 -5.80433 -5.73631 -5.73180 -5.72215 -0.88422 -0.81327 -0.76638 -0.71508 -0.70565 -0.66178 -0.63906 -0.57100 -0.55070 -0.54657 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0.08608 -0.10407 0.01015 -0.58404 -0.37794 0.86877 0.30615 0.69182 -0.01079 0.20901 0.04267 -0.03055 0.11697 -0.03235 0.85559 -0.58334 -2.35950 0.50693 0.76699 -0.86468 0.04488 -0.24749 0.09459 -0.97313 0.15629 -0.24549 -0.10995 0.15133 0.53506 -1.14735 -1.11906 -1.62229 2.62835 -0.00695 -0.70652 -0.87342 -0.99944 -0.44121 -0.70314 0.43879 -0.26005 0.80969 -0.09723 -0.52276 0.57027 0.76362 -0.19467 0.06438 -0.07221 -0.11030 1.16940 -0.10999 -0.30001 0.52585 -2.43407 -0.67088 -2.08067 1.89670 -1.75661 1.50577 -2.01734 0.02047 0.00754 -0.05149 -0.07343 -0.01226 -0.10156 -0.14254 0.05110 -0.05859 -0.02706 -0.12378 0.05880 0.01642 -0.03874 -0.04552 -0.02676 0.02076 -0.02879 -0.01320 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 0.74119 1.22710 0.98111 1.00358 1.12546 0.82117 1.79434 1.79586 1.79973 0.21093 0.21091 0.20883 0.65212 0.66938 0.73283 0.46912 0.48042 0.41972 0.74107 1.22730 0.97843 1.00697 1.08532 0.85795 1.78830 1.80084 1.80572 0.21228 0.21053 0.20978 0.57225 0.73096 0.79261 0.28032 0.63366 0.77382 1.13290 0.85896 0.97713 1.03266 1.20806 1.15149 0.88173 0.53175 0.49498 0.32840 1.17456 0.81397 0.71246 0.84226 0.87994 0.75766 0.89516 0.24339 0.13352 0.18094 1.17443 0.81387 0.74143 0.60900 0.84911 0.87812 0.84515 0.05711 -0.10266 0.20160 1.17444 0.81393 0.74447 0.64925 0.88338 0.88680 0.80248 0.00142 -0.02504 0.19418 1.17424 0.81439 0.72541 0.66083 0.93019 0.92765 0.85453 0.19694 0.21913 0.09768 1.17440 0.81409 0.75702 0.53768 0.90164 0.92567 0.78038 -0.03775 0.19631 0.21050 1.17437 0.81412 0.75362 0.53200 0.89162 0.92452 0.79956 -0.04420 0.18626 0.22410 1.17441 0.81419 0.75628 0.51977 0.91940 0.89660 0.78967 0.09499 0.04099 0.22097 1.17444 0.81416 0.75963 0.52046 0.93114 0.89537 0.76937 0.12488 0.02487 0.19522 0.50506 0.17514 0.50523 0.24697 0.50625 0.26061 0.50573 0.24606 0.51273 0.23412 0.51315 0.23501 0.51421 0.24610 0.51456 0.24905 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O C C C C C C C C H H H H H H H H 0.656217 0.291892 -0.598060 -0.633867 -0.067170 -0.125321 -0.600986 -0.259942 -0.255979 -0.227275 -0.209532 0.319795 0.247806 0.233139 0.248213 0.253153 0.251837 0.239695 0.236384 0.00000 -4.85211830e-01 1.00953444e+00 -1.58096123e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2333 2.5660 -4.0184 4.9247 -65.8628 -82.5977 -86.5931 4.7984 -4.9523 8.5107 12.4884 -4.2465 -8.2419 4.7984 -4.9523 8.5107 -74.3021 6.4299 -39.0927 -46.7099 12.5527 -22.2756 -27.6376 7.6256 -25.6288 2.2621 -1483.3936 -851.8611 -405.6516 20.7888 -39.6225 26.6279 25.2359 -69.6120 -8.5884 -412.4165 -357.4111 -223.8707 21.0490 -42.2127 20.5807 0 -1180.24688 4.577E-9 5.515E-5 9.2848393,-3.1571963,-6.127643,3.5675021,-3.6819433,6.327486 C01 [X(C8H8O1S2)] -0.4852118 1.0095344 -1.5809612 @ -0.000087734 -0.000156841 0.000096767 0.000065557 0.000030799 0.000024614 0.000007483 0.000003422 -0.000103677 0.000019023 0.000184145 0.000078741 0.000168449 -0.000008781 -0.000003271 -0.000148842 -0.000014881 -0.000052685 -0.000000851 -0.000011818 -0.000103707 -0.000046132 0.000014598 0.000034477 0.000030603 0.000022457 0.000015863 -0.000013496 0.000003156 -0.000023766 -0.000003319 -0.000041498 0.000008611 -0.000005520 -0.000021134 -0.000004857 -0.000009295 0.000007631 0.000004555 0.000006061 -0.000002012 0.000013326 -0.000001375 0.000006403 0.000025335 0.000010729 -0.000011957 -0.000005087 -0.000002768 -0.000000827 -0.000004007 0.000011497 -0.000011996 -0.000003778 -0.000000069 0.000009135 0.000002547 176.21499999999992 AuxInfo=1/0/N:7,11,10,9,8,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1,11.3/rA:19S3SO1CC3C3CC3C3C3C3HHHHHHHH/rB:;s1;s1s2;s1;s2s5;s4;s5;s6;s8;s9s10;s4;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000178729 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8OS2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.21499999999992 0 1 AuxInfo=1/0/N:7,11,10,9,8,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1,11.3/rA:19S3SO1CC3C3CC3C3C3C3HHHHHHHH/rB:;s1;s1s2;s1;s2s5;s4;s5;s6;s8;s9s10;s4;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29605.inp" -scrdir="/scratch/" chk=000178729-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 000178729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000222 0.000068 0.007964 0.002199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.705527e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 777.8397360866 142 320 142 48 48 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.21499999999992 AuxInfo=1/0/N:7,11,10,9,8,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1,11.3/rA:19S3SO1CC3C3CC3C3C3C3HHHHHHHH/rB:;s1;s1s2;s1;s2s5;s4;s5;s6;s8;s9s10;s4;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.141523 0.000000 1.665926 3.705582 0.000000 1.992960 1.881975 2.960745 0.000000 1.898883 2.786129 2.857547 2.751069 0.000000 2.836609 1.828068 3.593727 2.718116 1.411544 0.000000 2.868745 2.856884 4.230155 1.527943 3.446882 3.465011 0.000000 2.884185 4.117721 3.665632 4.109604 1.406239 2.461337 4.618717 0.000000 4.165502 2.848782 4.812554 4.080501 2.439566 1.413607 4.655608 2.846028 0.000000 4.194162 4.658136 4.862563 5.111215 2.429017 2.832067 5.566014 1.414754 2.462213 0.000000 4.691006 4.150097 5.328214 5.090841 2.797200 2.438913 5.573811 2.448724 1.413900 1.415697 0.000000 2.491622 2.455412 2.942170 1.101643 3.636293 3.611494 2.226503 4.983845 4.968351 6.037744 6.022550 0.000000 3.874480 3.074129 5.084706 2.172597 4.339869 4.061492 1.104484 5.556913 5.126435 6.375498 6.186249 2.594834 0.000000 3.014406 3.840333 4.376368 2.182341 4.011629 4.334629 1.106254 5.053208 5.575880 6.149659 6.363303 2.573282 1.787162 0.000000 3.070671 3.049850 4.611569 2.188363 3.102196 3.135423 1.104483 4.081449 4.133011 4.887506 4.902297 3.136874 1.783768 1.795326 0.000000 3.016329 4.961481 3.729174 4.607983 2.177425 3.451532 5.048442 1.095365 3.941316 2.186351 3.446114 5.396240 6.077275 5.261059 4.562019 0.000000 5.016850 3.009517 5.591328 4.572101 3.435896 2.182277 5.112494 3.940711 1.094699 3.453484 2.182627 5.383776 5.370668 6.128696 4.643460 5.036012 0.000000 5.060549 5.752486 5.667326 6.138926 3.423725 3.926589 6.529982 2.178418 3.452093 1.094534 2.182605 7.058829 7.369110 7.036533 5.800287 2.519128 4.355260 0.000000 5.785710 5.017979 6.370325 6.111808 3.892510 3.428653 6.544136 3.440722 2.170207 2.178836 1.095313 7.039161 7.079489 7.368284 5.824081 4.352253 2.502181 2.512328 0.000000 C8H8OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.21499999999992 AuxInfo=1/0/N:7,11,10,9,8,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1,11.3/rA:19S3SO1CC3C3CC3C3C3C3HHHHHHHH/rB:;s1;s1s2;s1;s2s5;s4;s5;s6;s8;s9s10;s4;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 1.2444291 0.7401082 0.5738243 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= 4095 NPrTT= 19954 LenC2= 3828 LenP2D= 12717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.11D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1179.84573933634 -1178.87318009610 0.972559240245 -1179.78668790350 -0.913507807399 -1180.12613879815 -0.339450894651 -1180.24249117157 -0.116352373420 -1180.23442953422 0.008061637352 -1180.24615581742 -0.011726283208 -1180.24676738902 -0.000611571596 -1180.24690350440 -0.000136115375 -1180.24690872883 -0.000005224432 -1180.24691162102 -0.000002892198 -1180.24688074352 0.000030877505 -1180.24688084922 -0.000000105698 -1180.24688052065 0.000000328570 -1180.24688094464 -0.000000423989 -1180.24688098167 -0.000000037036 -1180.24688098267 -0.000000000998 -1180.24688098274 -0.000000000067 -1180.24688098274 -0.000000000006 -1180.24688098273 0.000000000010 -1180.24688098 20 1.176170542164e+03 -4.341443781294e+03 1.207186622061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014642. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.52D-15 1.67D-09 XBig12= 3.41D+02 8.12D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.52D-15 1.67D-09 XBig12= 1.45D+02 2.51D+00. 57 vectors produced by pass 2 Test12= 7.52D-15 1.67D-09 XBig12= 1.15D+00 1.70D-01. 57 vectors produced by pass 3 Test12= 7.52D-15 1.67D-09 XBig12= 8.18D-04 2.95D-03. 44 vectors produced by pass 4 Test12= 7.52D-15 1.67D-09 XBig12= 1.49D-07 3.05D-05. 7 vectors produced by pass 5 Test12= 7.52D-15 1.67D-09 XBig12= 1.65D-11 5.00D-07. 3 vectors produced by pass 6 Test12= 7.52D-15 1.67D-09 XBig12= 2.65D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 282 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.321 -1.816 126.028 -5.405 3.736 80.854 311.266 0.875 301.991 -29.165 -1.609 170.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT625.900S 2017-09-13T06:31:43.000+02:00 -88.19499 -88.11205 -18.73116 -9.97409 -9.96408 -9.95015 -9.93582 -9.93189 -9.93088 -9.92694 -9.91883 -7.79151 -7.71318 -5.81203 -5.81030 -5.80434 -5.73632 -5.73180 -5.72215 -0.88423 -0.81327 -0.76638 -0.71508 -0.70566 -0.66178 -0.63907 -0.57100 -0.55070 -0.54657 -0.46501 -0.44356 -0.43398 -0.41954 -0.41129 -0.38817 -0.38345 -0.37337 -0.35982 -0.33899 -0.33617 -0.33320 -0.32264 -0.30795 -0.27349 -0.25167 -0.20892 -0.20395 -0.18436 -0.07469 -0.06614 -0.05874 -0.01435 -0.00096 0.00533 0.02834 0.08338 0.09294 0.10859 0.11275 0.11840 0.12327 0.13702 0.15183 0.15901 0.16523 0.20012 0.20997 0.22482 0.23737 0.24941 0.26045 0.27163 0.29029 0.29699 0.31486 0.31952 0.33015 0.33600 0.34804 0.35453 0.37269 0.38596 0.39319 0.39685 0.41028 0.41451 0.42688 0.43738 0.47592 0.48651 0.50206 0.51678 0.54663 0.55045 0.59055 0.59343 0.61208 0.62843 0.66613 0.68683 0.71342 0.72272 0.74437 0.77062 0.77746 0.84339 0.89694 0.90157 0.91306 0.94169 0.97879 0.98779 1.00280 1.06539 1.07843 1.08658 1.10765 1.11341 1.18803 1.19081 1.26650 1.40974 1.45187 5.07403 5.10744 5.12158 5.13761 5.16142 5.21226 7.38793 7.53561 22.26235 22.47728 22.51395 22.54332 22.60260 22.63572 22.64441 22.76148 41.43184 191.63441 191.79815 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O C C C C C C C C H H H H H H H H 0.656247 0.291914 -0.598060 -0.633852 -0.067269 -0.125471 -0.600936 -0.259849 -0.255889 -0.227299 -0.209538 0.319795 0.247795 0.233129 0.248207 0.253151 0.251825 0.239710 0.236389 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S O C C C C C C C C 0.656247 0.291914 -0.598060 -0.314057 -0.067269 -0.125471 0.128195 -0.006698 -0.004064 0.012411 0.026851 0.00000 -6.18043061e-01 -8.84357823e-01 1.60923919e+00 1.61321232e+02 -1.81611250e+00 1.26028288e+02 -5.40487316e+00 3.73556074e+00 8.08544548e+01 -12.9460 -0.0027 -0.0026 -0.0005 6.8113 9.8545 55.7398 100.5876 146.2740 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 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 55.5621 100.5721 146.2723 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