Gaussian 09 GINC-KIMIK2072 CBGUSER 000220376 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.14879999999994 0 1 AuxInfo=1/0/N:8,10,11,6,7,12,9,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1/rA:20SO1O1O1C3C3C3CC3C3C3C3HHHHHHHH/rB:s1;s1;;s1;s5;s5;s1;;s6s9;s7s9;s4s9;s6;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23783.inp" -scrdir="/scratch/" chk=000220376.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000220376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 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 1 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 2 3 5 8 12 6 7 10 13 11 14 15 16 17 10 11 12 18 19 20 1.4515 1.4502 1.7486 1.7531 1.2106 1.3969 1.3951 1.3982 1.0965 1.3993 1.0958 1.0972 1.102 1.0973 1.4021 1.4007 1.499 1.0899 1.0944 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 6 5 5 10 5 5 11 1 1 1 15 15 16 10 10 11 6 6 9 7 7 9 4 4 9 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 8 5 8 8 6 7 7 10 13 13 11 14 14 15 16 17 16 17 17 11 12 12 9 18 18 9 19 19 9 20 20 119.8853 107.9433 108.1483 108.2973 108.1667 103.1385 119.5716 119.9185 120.4949 119.9768 120.1519 119.8628 119.7947 120.4495 119.7472 113.6504 111.979 113.6686 105.0194 106.776 104.9931 120.2811 120.0371 119.6808 119.6198 119.807 120.5723 119.8167 120.8341 119.3486 122.3155 121.9139 115.7706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 2 3 3 3 5 5 5 1 1 7 7 1 1 6 6 5 5 13 13 5 5 14 14 11 11 12 12 10 10 12 12 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 6 7 6 7 6 7 15 16 17 15 16 17 15 16 17 10 13 10 13 11 14 11 14 9 18 9 18 9 19 9 19 6 18 6 18 7 19 7 19 4 20 4 20 20.1766 -158.4226 151.378 -27.2212 -94.1407 87.2601 -53.0819 65.7232 -175.493 175.6626 -65.5322 53.2515 61.087 179.8922 -61.3241 -179.8608 -0.9289 -1.2699 177.6619 -179.9529 1.1122 1.4611 -177.4738 0.2566 179.9264 -178.6784 0.9914 -0.6409 179.6387 178.3016 -1.4188 0.5557 -179.1116 -179.8109 0.5218 -0.3638 179.3608 -179.9985 -0.2739 173.9962 -5.9648 -6.3682 173.6708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3963 LenP2D= 13559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.68D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00792 0.00965 0.00993 0.01683 0.01756 0.02079 0.02089 0.02093 0.02116 0.02131 0.02142 0.02540 0.06542 0.06907 0.07199 0.08884 0.09048 0.11326 0.12437 0.15096 0.15950 0.15999 0.16000 0.16003 0.16028 0.16091 0.16994 0.18229 0.21858 0.22032 0.22442 0.23457 0.24907 0.25029 0.25668 0.28453 0.32827 0.33093 0.33529 0.33991 0.34068 0.34152 0.34312 0.34702 0.34875 0.41745 0.41836 0.44561 0.45553 0.46237 0.46387 0.47545 0.95548 0.99460 RFO step: Lambda=-3.97556229D-07. 1 2 0.00116462 0.00000067 0.00000091 0.00000074 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 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 3.09184 3.09042 3.60315 3.62298 2.37647 2.65283 2.65869 2.66856 2.06958 2.66293 2.06975 2.07585 2.07690 2.07584 2.68269 2.68674 2.81682 2.07255 2.06975 2.11473 2.14545 1.86486 1.86833 1.87035 1.86792 1.82259 2.05204 2.06088 2.16861 2.04866 2.09920 2.13480 2.05293 2.10010 2.12965 1.86812 1.82629 1.86783 1.95827 1.97409 1.95811 2.10303 2.08116 2.09891 2.09832 2.09439 2.09047 2.09437 2.11914 2.06965 2.16906 2.10988 2.00424 0.33896 -2.74361 2.66838 -0.41419 -1.63702 1.56360 -0.91410 1.16705 -3.03531 3.03891 -1.16312 0.91770 1.05940 3.14055 -1.06181 -3.10641 0.00098 -0.02783 3.07956 3.10898 0.00069 0.03069 -3.07760 0.00378 3.13985 -3.10286 0.03321 -0.00939 3.14076 3.09830 -0.03474 0.01576 -3.12032 -3.13966 0.00744 -0.01283 3.12044 -3.14046 -0.00718 3.13685 -0.00500 -0.01854 3.12280 0.00005 0.00008 0.00002 -0.00006 0.00025 0.00004 0.00010 -0.00009 0.00002 -0.00012 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00011 0.00000 0.00000 0.00006 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00007 0.00007 0.00001 -0.00008 0.00003 -0.00004 0.00001 0.00004 -0.00008 0.00003 0.00007 0.00003 0.00007 -0.00004 -0.00007 -0.00004 -0.00003 -0.00005 0.00009 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00007 0.00002 -0.00005 0.00003 0.00022 0.00023 -0.00077 -0.00026 -0.00007 -0.00001 -0.00005 -0.00010 0.00000 -0.00009 0.00000 -0.00012 -0.00007 -0.00012 -0.00012 -0.00005 -0.00008 -0.00003 0.00000 0.00000 -0.00004 -0.00002 -0.00006 -0.00010 -0.00005 0.00034 0.00013 0.00002 -0.00013 0.00010 -0.00004 -0.00006 0.00005 -0.00007 0.00003 0.00025 0.00027 0.00023 -0.00025 -0.00016 -0.00025 0.00001 -0.00004 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00014 0.00010 0.00003 0.00056 0.00032 0.00043 0.00018 0.00049 0.00024 0.00000 -0.00003 -0.00007 0.00013 0.00009 0.00005 0.00010 0.00007 0.00003 -0.00066 -0.00025 -0.00039 0.00002 0.00055 0.00011 0.00028 -0.00017 0.00038 0.00028 -0.00004 -0.00014 -0.00015 -0.00015 0.00030 0.00030 -0.00028 -0.00018 -0.00024 -0.00014 0.00016 0.00016 0.00012 0.00012 -0.00125 -0.00017 -0.00121 -0.00014 -0.00002 0.00001 0.00016 -0.00032 0.00030 0.00017 0.00033 -0.00009 0.00006 -0.00017 0.00006 0.00013 0.00007 0.00013 0.00015 0.00018 -0.00022 0.00004 0.00000 0.00022 -0.00026 0.00015 -0.00001 -0.00006 0.00005 0.00020 0.00025 0.00004 -0.00030 0.00009 -0.00023 0.00016 0.00020 -0.00046 0.00023 0.00020 -0.00019 0.00024 0.00001 -0.00027 0.00004 -0.00019 -0.00014 0.00034 0.00016 -0.00006 -0.00011 0.00004 -0.00004 0.00000 0.00031 -0.00020 -0.00011 0.00120 0.00131 0.00094 0.00105 0.00106 0.00117 -0.00009 -0.00008 -0.00002 0.00020 0.00022 0.00028 0.00016 0.00017 0.00023 -0.00011 0.00027 -0.00021 0.00016 -0.00052 0.00022 -0.00042 0.00032 0.00083 -0.00007 0.00046 -0.00045 0.00043 0.00004 -0.00033 -0.00072 -0.00082 0.00008 -0.00012 0.00078 0.00017 0.00054 -0.00053 -0.00016 -0.00159 -0.00152 -0.00090 -0.00082 0.00020 0.00024 -0.00062 -0.00058 0.00023 0.00016 0.00028 -0.00019 0.00006 -0.00026 0.00005 0.00001 0.00000 0.00001 0.00004 0.00013 -0.00030 0.00001 0.00000 0.00022 -0.00029 0.00013 -0.00007 -0.00015 0.00000 0.00054 0.00038 0.00006 -0.00043 0.00019 -0.00026 0.00010 0.00026 -0.00052 0.00026 0.00046 0.00008 0.00047 -0.00024 -0.00043 -0.00021 -0.00018 -0.00018 0.00036 0.00013 -0.00005 -0.00009 0.00004 -0.00007 0.00003 0.00018 -0.00010 -0.00008 0.00176 0.00163 0.00137 0.00124 0.00155 0.00142 -0.00009 -0.00011 -0.00009 0.00033 0.00031 0.00033 0.00026 0.00024 0.00026 -0.00077 0.00002 -0.00060 0.00018 0.00003 0.00033 -0.00014 0.00015 0.00121 0.00021 0.00042 -0.00059 0.00028 -0.00011 -0.00004 -0.00042 -0.00110 -0.00010 -0.00036 0.00064 0.00033 0.00070 -0.00041 -0.00004 -0.00284 -0.00169 -0.00211 -0.00096 3.09203 3.09066 3.60254 3.62240 2.37670 2.65299 2.65897 2.66837 2.06964 2.66267 2.06980 2.07586 2.07689 2.07585 2.68273 2.68687 2.81653 2.07257 2.06975 2.11495 2.14516 1.86498 1.86826 1.87020 1.86792 1.82312 2.05242 2.06094 2.16818 2.04884 2.09894 2.13490 2.05319 2.09957 2.12991 1.86857 1.82638 1.86830 1.95804 1.97365 1.95789 2.10285 2.08099 2.09927 2.09844 2.09434 2.09038 2.09441 2.11907 2.06968 2.16924 2.10978 2.00416 0.34072 -2.74198 2.66975 -0.41295 -1.63547 1.56501 -0.91420 1.16694 -3.03540 3.03924 -1.16281 0.91803 1.05966 3.14079 -1.06155 -3.10718 0.00100 -0.02843 3.07974 3.10901 0.00102 0.03055 -3.07744 0.00499 3.14005 -3.10244 0.03262 -0.00912 3.14065 3.09826 -0.03516 0.01465 -3.12042 -3.14003 0.00808 -0.01250 3.12114 -3.14087 -0.00722 3.13400 -0.00669 -0.02065 3.12184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000047 0.003541 0.001165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.542536e-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 1 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 2 3 5 8 12 6 7 10 13 11 14 15 16 17 10 11 12 18 19 20 1.6361 1.6354 1.9067 1.9172 1.2576 1.4038 1.4069 1.4121 1.0952 1.4092 1.0953 1.0985 1.099 1.0985 1.4196 1.4218 1.4906 1.0967 1.0953 1.1191 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 2 3 3 5 1 1 6 5 5 10 5 5 11 1 1 1 15 15 16 10 10 11 6 6 9 7 7 9 4 4 9 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 8 5 8 8 6 7 7 10 13 13 11 14 14 15 16 17 16 17 17 11 12 12 9 18 18 9 19 19 9 20 20 122.9254 106.8484 107.0473 107.163 107.0241 104.4265 117.5733 118.0798 124.2524 117.3793 120.2753 122.3149 117.6245 120.3266 122.0202 107.0351 104.639 107.0188 112.2009 113.1068 112.1912 120.4948 119.2418 120.2586 120.2248 119.9995 119.7749 119.9985 121.4177 118.582 124.2781 120.8874 114.8344 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 2 2 3 3 8 8 2 2 2 3 3 3 5 5 5 1 1 7 7 1 1 6 6 5 5 13 13 5 5 14 14 11 11 12 12 10 10 12 12 10 10 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 6 7 6 7 6 7 15 16 17 15 16 17 15 16 17 10 13 10 13 11 14 11 14 9 18 9 18 9 19 9 19 6 18 6 18 7 19 7 19 4 20 4 19.421 -157.1971 152.887 -23.7311 -93.7943 89.5876 -52.3743 66.8669 -173.9106 174.1168 -66.642 52.5805 60.6992 179.9404 -60.8371 -177.9841 0.0562 -1.5943 176.446 178.1315 0.0397 1.7586 -176.3332 0.2165 179.9 -177.781 1.9026 -0.5381 179.9523 177.5193 -1.9903 0.9028 -178.7814 -179.8894 0.4263 -0.7352 178.7882 -179.9349 -0.4114 179.728 -0.2865 -1.0623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:8,10,11,6,7,12,9,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1/rA:20SO1O1O1C3C3C3CC3C3C3C3HHHHHHHH/rB:s1;s1;;s1;s5;s5;s1;;s6s9;s7s9;s4s9;s6;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.451545 0.000000 1.450188 2.511521 0.000000 6.759637 7.515020 7.180778 0.000000 1.748595 2.593928 2.598624 5.037549 0.000000 2.723900 2.925327 3.831357 4.793041 1.396857 0.000000 2.727158 3.851781 2.967364 4.245476 1.395110 2.423921 0.000000 1.753087 2.601062 2.600318 7.316998 2.743080 3.568678 3.501642 0.000000 4.537664 5.168825 5.180402 2.377536 2.789086 2.420432 2.422702 5.226986 0.000000 4.026855 4.309926 4.976779 3.619552 2.420264 1.398150 2.803548 4.760054 1.402103 0.000000 4.028570 4.987281 4.345122 2.849050 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74088 1.22761 0.97434 1.00686 1.15117 0.39783 1.80030 1.80090 1.79984 0.20819 0.20692 0.20831 0.75706 0.76556 0.74925 0.47333 0.18300 0.41633 1.13252 0.85909 0.95431 1.02802 1.20196 1.00919 1.20294 0.44198 0.30624 0.44478 1.13253 0.85909 0.95452 1.02932 1.21839 1.01412 1.18088 0.45255 0.30975 0.42475 1.13249 0.85918 0.97901 0.84123 1.27402 1.18384 0.93162 0.35348 0.27085 0.33097 1.17426 0.81385 0.74812 0.55178 0.87848 0.95578 0.83109 -0.08096 0.03277 0.24658 1.17437 0.81401 0.75400 0.53825 0.93514 0.94380 0.74255 0.00506 0.12238 0.20640 1.17437 0.81400 0.75390 0.53846 0.92947 0.95062 0.74180 -0.02602 0.14326 0.20897 1.17408 0.81425 0.72623 0.77294 0.96701 0.97250 0.85616 0.25208 0.21024 0.09040 1.17438 0.81394 0.76245 0.41899 0.91716 0.93074 0.76447 -0.11422 -0.29027 0.22309 1.17437 0.81401 0.75462 0.55338 0.92805 0.94983 0.74309 0.09050 0.12240 0.23306 1.17437 0.81398 0.75528 0.56556 0.93225 0.95286 0.73275 0.08907 0.12309 0.20704 1.17457 0.81390 0.79875 0.47190 0.91950 0.93233 0.66791 0.11537 0.14902 0.15651 0.50716 0.20355 0.50815 0.20622 0.49993 0.22885 0.49760 0.19570 0.50001 0.22792 0.51520 0.23140 0.50860 0.20762 0.51885 0.29945 -1.2978 1.7059 -3.9596 4.5025 -97.0504 -75.8699 -77.3144 -8.4468 -15.4491 0.7084 -13.6388 7.5417 6.0972 -8.4468 -15.4491 0.7084 -33.9748 2.4898 0.1855 -49.1802 28.0830 -35.7406 -18.2409 -1.3064 -4.1409 3.9510 -3272.3241 -436.8539 -235.2114 -151.7029 -167.7394 5.4631 -2.2312 -13.8603 -3.9371 -615.6180 -502.1128 -126.1899 -0.2621 -20.5017 4.9718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:8,10,11,6,7,12,9,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1/rA:20SO1O1O1C3C3C3CC3C3C3C3HHHHHHHH/rB:s1;s1;;s1;s5;s5;s1;;s6s9;s7s9;s4s9;s6;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.636129 0.000000 1.635378 2.874039 0.000000 6.963255 7.775768 7.402184 0.000000 1.906707 2.849707 2.854871 5.084330 0.000000 2.843276 3.083899 4.085046 4.881233 1.403820 0.000000 2.853125 4.103342 3.121384 4.328363 1.406916 2.484634 0.000000 1.917199 2.862120 2.861119 7.690127 3.022028 3.808922 3.773182 0.000000 4.678520 5.373429 5.383286 2.432055 2.772430 2.455150 2.451643 5.511111 0.000000 4.157413 4.473934 5.212929 3.681623 2.405861 1.412139 2.846757 5.021798 1.419620 0.000000 4.163644 5.223799 4.503117 2.921497 2.409087 2.852038 1.409164 4.992948 1.421761 2.466820 0.000000 6.168988 6.807913 6.825067 1.257574 4.262974 3.811335 3.816962 6.937568 1.490597 2.510896 2.525689 0.000000 2.934511 2.597524 4.385522 5.850880 2.172632 1.095176 3.463093 3.834409 3.462130 2.201596 3.946012 4.709865 0.000000 2.950920 4.421924 2.662147 5.033163 2.176040 3.463025 1.095264 3.772778 3.457914 3.940784 2.195912 4.717998 4.344009 0.000000 2.473113 2.989160 3.768585 7.600039 3.159226 3.551213 4.098512 1.098490 5.383003 4.711120 5.131317 6.745106 3.413346 4.356332 0.000000 2.438975 3.069880 3.066986 8.749713 3.949264 4.732670 4.707362 1.099047 6.551931 6.017605 5.995687 7.997523 4.616315 4.571320 1.823993 0.000000 2.472878 3.769244 2.989520 7.355174 3.160261 4.143960 3.500872 1.098488 5.386438 5.170560 4.672599 6.753154 4.427419 3.318628 1.833159 1.823887 0.000000 5.021437 5.066195 6.186261 3.971763 3.408198 2.178470 3.943367 5.824232 2.182782 1.096749 3.457207 2.714908 2.546262 5.037269 5.363119 6.791575 6.064026 0.000000 5.042338 6.213631 5.124699 2.604861 3.418703 3.946763 2.189618 5.792433 2.170484 3.447065 1.095266 2.716483 5.040807 2.561038 6.014104 6.770838 5.316433 4.344113 0.000000 6.708121 7.120913 7.537312 2.068502 4.834911 4.073537 4.658506 7.466468 2.208025 2.663452 3.492851 1.119069 4.784005 5.640836 7.135997 8.519351 7.400813 2.391559 3.817143 0.000000 2.1188086 0.3912419 0.3616890 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3929 LenP2D= 13305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.80D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -931.907778505399 -932.055246733841 -0.147468228442 -932.232713767245 -0.177467033405 -929.510164713758 2.722549053487 -932.128024880552 -2.617860166794 -932.364283368013 -0.236258487461 -932.383499528301 -0.019216160288 -932.386988034237 -0.003488505935 -932.387424407457 -0.000436373221 -932.387455994387 -0.000031586929 -932.387457885382 -0.000001890996 -932.387447714603 0.000010170779 -932.387447759495 -0.000000044892 -932.387447780011 -0.000000020516 -932.387447848473 -0.000000068462 -932.387447857158 -0.000000008685 -932.387447857397 -0.000000000239 -932.387447857400 -0.000000000003 -932.387447857414 -0.000000000014 -932.387447857 19 9.306585766215e+02 -3.775123845365e+03 1.121348074763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.10583407e-01 6.71147984e-01 -1.55783051e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.061313749 0.000150434 -0.093601103 0.065303918 0.163609977 0.064642234 0.046106543 -0.163665094 0.083746909 -0.045277880 -0.054352232 -0.007236037 -0.054305824 0.005839664 -0.003128332 0.007884123 0.016826642 -0.000568660 0.000175633 -0.017467238 -0.000614002 0.022026060 -0.005515886 -0.072869985 -0.014355076 0.006538500 -0.000156015 0.000063223 0.004596964 0.001583028 0.000976752 -0.011598412 0.000239649 0.044663295 0.038749068 0.005581199 0.001600388 -0.001415060 0.000134538 0.001742407 0.000582683 0.000407749 -0.005225669 0.005356943 0.005079683 0.001943159 0.000488008 0.010427821 -0.005772252 -0.004068084 0.005606708 -0.002603639 0.003573661 0.000063311 -0.000987140 0.000234896 -0.000005359 -0.002644272 0.011534564 0.000666664 0.163665094 0.041344995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.465671637544 -932.465688951488 -0.000017313944 -932.465682118114 0.000006833374 -932.465703033674 -0.000020915560 -932.465703293806 -0.000000260133 -932.465703303492 -0.000000009686 -932.465703321256 -0.000000017764 -932.465703322341 -0.000000001085 -932.465703322399 -0.000000000058 -932.465703322424 -0.000000000025 -932.465703322431 -0.000000000008 -932.465703322 11 9.289201900801e+02 -3.704334346121e+03 1.087390550192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 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 -88.302625 -18.787123 -18.768873 -18.768811 -10.009362 -9.981496 -9.960280 -9.958783 -9.958367 -9.957560 -9.957481 -9.952760 -7.894834 -5.914572 -5.912787 -5.912000 -0.977415 -0.974343 -0.882908 -0.831253 -0.750267 -0.726711 -0.719297 -0.645097 -0.601360 -0.587357 -0.546371 -0.501701 -0.471740 -0.450400 -0.441087 -0.436947 -0.433404 -0.423132 -0.412539 -0.393242 -0.391488 -0.386739 -0.370300 -0.355246 -0.347735 -0.278250 -0.274761 -0.256892 -0.245898 -0.243030 -0.240919 -0.230033 -0.134041 -0.085102 -0.083395 -0.056948 -0.025454 -0.013246 0.002801 0.064696 0.067945 0.080203 0.093565 0.112503 0.121720 0.127395 0.130701 0.137521 0.165916 0.176845 0.189941 0.195234 0.214523 0.215870 0.231407 0.235535 0.266492 0.283204 0.291255 0.300166 0.306664 0.321807 0.331059 0.351490 0.361085 0.364872 0.368106 0.384907 0.390845 0.397858 0.404075 0.424549 0.447179 0.465266 0.481777 0.499345 0.550491 0.579474 0.583421 0.585197 0.605905 0.625889 0.650662 0.677713 0.683626 0.691708 0.705005 0.735955 0.764411 0.770769 0.786216 0.819201 0.825477 0.849207 0.886596 0.900044 0.919073 0.940044 0.981170 1.003522 1.013001 1.026942 1.030995 1.071461 1.123554 1.166414 1.203479 1.320745 1.376171 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74102 1.22740 0.97744 1.00569 1.13347 0.60673 1.79763 1.79671 1.79740 0.20954 0.20776 0.20954 0.70382 0.71040 0.70065 0.51567 0.26159 0.47503 1.13287 0.85892 0.97847 1.02012 1.19314 0.87194 1.19293 0.48586 0.32450 0.48640 1.13288 0.85892 0.97868 1.02096 1.21612 0.86883 1.17212 0.49748 0.32338 0.47254 1.13258 0.85911 0.98203 0.86277 1.24393 1.18067 0.92711 0.35754 0.30038 0.34374 1.17450 0.81388 0.75103 0.59375 0.79586 0.94745 0.80985 -0.03055 -0.02335 0.24959 1.17439 0.81406 0.75531 0.54450 0.92777 0.93996 0.74659 0.01725 0.10972 0.21215 1.17439 0.81405 0.75524 0.54847 0.92159 0.94687 0.74519 -0.01711 0.13581 0.21541 1.17432 0.81425 0.73454 0.78899 0.95316 0.96819 0.76092 0.23529 0.20309 0.10545 1.17440 0.81399 0.76177 0.41960 0.91183 0.92005 0.76772 -0.12155 -0.27137 0.22637 1.17442 0.81402 0.75600 0.56385 0.91875 0.94384 0.73625 0.08668 0.12228 0.23522 1.17441 0.81400 0.75738 0.57073 0.92544 0.94750 0.72527 0.08872 0.12376 0.20808 1.17463 0.81394 0.79624 0.49145 0.90711 0.92361 0.65517 0.10948 0.14580 0.17275 0.50504 0.19812 0.50562 0.20117 0.50161 0.23050 0.50070 0.20117 0.50163 0.22952 0.51173 0.23830 0.50746 0.20721 0.51122 0.31321 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O C C C C C C C C H H H H H H H H 0.922511 -0.545150 -0.541908 -0.189856 -0.082004 -0.241684 -0.239906 -0.738195 0.397206 -0.351317 -0.335300 -0.190179 0.296841 0.293207 0.267890 0.298135 0.268841 0.249977 0.285324 0.175567 0.00000 -3.53419924e-01 7.06814951e-01 -1.72022381e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8983 1.7965 -4.3724 4.8117 -99.5957 -76.3672 -78.0403 -8.4951 -15.1804 0.8154 -14.9280 8.3005 6.6274 -8.4951 -15.1804 0.8154 -15.7537 4.7077 -1.5721 -52.3643 30.6507 -44.0886 -18.6739 -1.0240 -5.7232 2.6635 -3547.7585 -479.3957 -259.7107 -158.1424 -139.3669 9.9135 0.4794 5.1797 -1.5896 -660.7862 -542.4756 -136.8582 3.8673 -16.0194 6.4298 0 -932.4657033 4.548E-9 1.005E-4 -11.0985728,6.1712405,4.9273323,-6.3158747,-11.2862403,0.606267 C01 [X(C8H8O3S1)] -0.3534199 0.706815 -1.7202238 @ -0.000039151 0.000016805 -0.000204783 0.000036600 0.000013910 0.000049304 0.000019229 -0.000067211 0.000055001 -0.000173092 -0.000174988 -0.000069135 0.000195036 0.000039087 0.000018040 -0.000209142 0.000017040 0.000072712 -0.000298799 -0.000050875 0.000000842 -0.000016226 0.000009344 0.000192454 -0.000201039 0.000000147 0.000030189 0.000110590 -0.000006766 -0.000128055 0.000181200 -0.000022392 0.000013026 0.000317429 0.000167270 0.000126763 0.000035762 -0.000000995 -0.000004175 0.000050566 0.000009713 0.000009545 0.000015403 -0.000033734 -0.000045203 -0.000007832 -0.000007927 -0.000029540 0.000010457 0.000024194 -0.000050801 -0.000000816 0.000003054 0.000010782 0.000000611 0.000000240 -0.000019120 -0.000026785 0.000064085 -0.000027846 176.14879999999994 AuxInfo=1/0/N:8,10,11,6,7,12,9,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1/rA:20SO1O1O1C3C3C3CC3C3C3C3HHHHHHHH/rB:s1;s1;;s1;s5;s5;s1;;s6s9;s7s9;s4s9;s6;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000220376 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8O3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.14879999999994 0 1 AuxInfo=1/0/N:8,10,11,6,7,12,9,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1/rA:20SO1O1O1C3C3C3CC3C3C3C3HHHHHHHH/rB:s1;s1;;s1;s5;s5;s1;;s6s9;s7s9;s4s9;s6;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9433.inp" -scrdir="/scratch/" chk=000220376-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 000220376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 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| 0.000317 0.000099 0.010189 0.004047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.351252e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.5579051850 144 332 144 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:8,10,11,6,7,12,9,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1/rA:20SO1O1O1C3C3C3CC3C3C3C3HHHHHHHH/rB:s1;s1;;s1;s5;s5;s1;;s6s9;s7s9;s4s9;s6;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.636129 0.000000 1.635377 2.874039 0.000000 6.963255 7.775768 7.402184 0.000000 1.906707 2.849707 2.854871 5.084330 0.000000 2.843276 3.083898 4.085046 4.881233 1.403820 0.000000 2.853125 4.103342 3.121383 4.328363 1.406917 2.484635 0.000000 1.917199 2.862120 2.861119 7.690127 3.022028 3.808922 3.773181 0.000000 4.678520 5.373428 5.383286 2.432055 2.772431 2.455150 2.451644 5.511110 0.000000 4.157413 4.473934 5.212929 3.681623 2.405861 1.412139 2.846757 5.021798 1.419619 0.000000 4.163644 5.223799 4.503117 2.921497 2.409086 2.852038 1.409164 4.992948 1.421762 2.466819 0.000000 6.168988 6.807912 6.825067 1.257574 4.262974 3.811335 3.816962 6.937568 1.490597 2.510896 2.525689 0.000000 2.934512 2.597524 4.385523 5.850880 2.172632 1.095176 3.463094 3.834409 3.462130 2.201596 3.946011 4.709865 0.000000 2.950920 4.421924 2.662147 5.033163 2.176040 3.463025 1.095263 3.772777 3.457914 3.940783 2.195913 4.717998 4.344010 0.000000 2.473113 2.989160 3.768585 7.600039 3.159226 3.551213 4.098512 1.098491 5.383003 4.711120 5.131317 6.745106 3.413346 4.356332 0.000000 2.438975 3.069880 3.066986 8.749713 3.949264 4.732671 4.707362 1.099047 6.551931 6.017605 5.995687 7.997523 4.616316 4.571320 1.823993 0.000000 2.472879 3.769244 2.989520 7.355175 3.160262 4.143961 3.500873 1.098488 5.386438 5.170561 4.672599 6.753154 4.427420 3.318628 1.833159 1.823887 0.000000 5.021437 5.066195 6.186261 3.971762 3.408198 2.178470 3.943367 5.824232 2.182782 1.096749 3.457206 2.714908 2.546262 5.037269 5.363119 6.791574 6.064026 0.000000 5.042338 6.213631 5.124698 2.604861 3.418702 3.946763 2.189618 5.792432 2.170485 3.447065 1.095267 2.716484 5.040807 2.561038 6.014104 6.770837 5.316433 4.344113 0.000000 6.708121 7.120912 7.537312 2.068502 4.834911 4.073537 4.658506 7.466468 2.208025 2.663452 3.492851 1.119069 4.784004 5.640836 7.135997 8.519351 7.400813 2.391558 3.817143 0.000000 C8H8O3S 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 0 176.14879999999994 AuxInfo=1/0/N:8,10,11,6,7,12,9,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1/rA:20SO1O1O1C3C3C3CC3C3C3C3HHHHHHHH/rB:s1;s1;;s1;s5;s5;s1;;s6s9;s7s9;s4s9;s6;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.1188084 0.3912419 0.3616890 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= 4278 NPrTT= 21596 LenC2= 3929 LenP2D= 13305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.80D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -931.934660615548 -932.025942883023 -0.091282267475 -932.127736948306 -0.101794065283 -930.594016912156 1.533720036150 -932.293230743012 -1.699213830856 -931.768333449853 0.524897293159 -932.365147188656 -0.596813738802 -932.358324276601 0.006822912055 -932.443104177854 -0.084779901253 -932.463384306929 -0.020280129076 -932.465388592750 -0.002004285820 -932.465620009058 -0.000231416309 -932.465631862978 -0.000011853920 -932.465635167224 -0.000003304246 -932.465635997845 -0.000000830620 -932.465701955921 -0.000065958076 -932.465701929681 0.000000026239 -932.465702004074 -0.000000074392 -932.465702060532 -0.000000056459 -932.465702082568 -0.000000022036 -932.465702083573 -0.000000001005 -932.465702083931 -0.000000000358 -932.465702083932 -0.000000000001 -932.465702083937 -0.000000000005 -932.465702084 24 9.289201943095e+02 -3.704334354571e+03 1.087390552992e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-15 1.59D-09 XBig12= 3.96D+02 1.27D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 1.87D+02 4.45D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 6.58D-01 1.59D-01. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 5.54D-04 3.02D-03. 50 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 1.21D-07 5.45D-05. 7 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 1.63D-11 6.35D-07. 3 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 5.71D-15 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 300 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.171 -1.907 117.858 -1.657 0.472 69.423 320.296 -23.932 313.071 11.863 4.470 125.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT663.300S Tue Dec 5 23:23:56 2017 -88.30262 -18.78712 -18.76887 -18.76881 -10.00936 -9.98150 -9.96028 -9.95878 -9.95837 -9.95756 -9.95748 -9.95276 -7.89483 -5.91457 -5.91279 -5.91200 -0.97741 -0.97434 -0.88291 -0.83125 -0.75027 -0.72671 -0.71930 -0.64510 -0.60136 -0.58736 -0.54637 -0.50170 -0.47174 -0.45040 -0.44109 -0.43695 -0.43340 -0.42313 -0.41254 -0.39324 -0.39149 -0.38674 -0.37030 -0.35525 -0.34774 -0.27825 -0.27476 -0.25689 -0.24590 -0.24303 -0.24092 -0.23003 -0.13404 -0.08510 -0.08339 -0.05695 -0.02545 -0.01325 0.00280 0.06470 0.06795 0.08020 0.09357 0.11250 0.12172 0.12740 0.13070 0.13752 0.16591 0.17684 0.18994 0.19523 0.21452 0.21587 0.23141 0.23553 0.26649 0.28320 0.29125 0.30016 0.30666 0.32180 0.33106 0.35149 0.36108 0.36488 0.36810 0.38491 0.39083 0.39786 0.40407 0.42455 0.44718 0.46526 0.48178 0.49935 0.55049 0.57947 0.58342 0.58519 0.60591 0.62589 0.65067 0.67771 0.68363 0.69171 0.70501 0.73596 0.76441 0.77077 0.78622 0.81920 0.82547 0.84920 0.88660 0.90004 0.91907 0.94005 0.98117 1.00352 1.01300 1.02694 1.03099 1.07146 1.12355 1.16641 1.20348 1.32074 1.37617 1.40655 1.48876 1.64396 5.04683 5.07823 5.10338 7.35673 22.23097 22.45203 22.49488 22.52374 22.53325 22.60450 22.67412 22.73421 41.40748 41.43046 41.50124 191.60019 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 S O O O C C C C C C C C H H H H H H H H 0.922513 -0.545152 -0.541907 -0.189855 -0.081985 -0.241701 -0.239913 -0.738190 0.397204 -0.351326 -0.335298 -0.190181 0.296842 0.293212 0.267888 0.298136 0.268840 0.249976 0.285329 0.175567 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C C C 0.922513 -0.545152 -0.541907 -0.189855 -0.081985 0.055141 0.053299 0.096674 0.397204 -0.101350 -0.049969 -0.014614 0.00000 3.36521903e-01 6.80280678e-01 1.73426697e+00 1.77170872e+02 -1.90695921e+00 1.17858409e+02 -1.65722526e+00 4.72135773e-01 6.94234585e+01 -8.2238 -3.1143 -0.0018 -0.0012 0.0023 6.5007 42.5026 65.2879 111.4800 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 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 42.4415 65.2806 111.4779 126.5614 156.2259 184.6351 195.9683 219.7250 237.3085 289.7286 344.7059 352.3307 384.8856 411.5111 485.1266 498.1006 583.5358 614.9092 661.2372 720.6047 787.5533 812.3430 844.9946 865.8664 888.4201 967.7053 971.1527 996.4140 998.2097 1007.9079 1009.4940 1046.9765 1107.4578 1171.8471 1202.0403 1287.1074 1302.2686 1363.3124 1389.7288 1407.0844 1411.9147 1421.3363 1465.4524 1581.9908 1590.6220 1625.4504 2885.0940 3029.4790 3130.5750 3147.4208 3157.9183 3165.4309 3179.3125 3184.0979 4.8722 5.6202 5.9175 4.3681 1.0879 3.4278 7.2310 6.9496 4.2019 4.8662 6.5368 5.3683 8.0467 2.8274 6.3024 3.3355 7.1735 7.0406 6.5838 3.6454 11.3785 4.8415 1.3598 1.2715 2.9960 1.3867 1.4284 1.6236 3.3438 1.8774 1.5968 2.5052 1.3464 1.1454 3.0654 1.2697 1.1384 1.7989 4.1261 1.0529 2.2987 1.0613 2.3070 8.0805 6.1406 7.2762 1.0857 1.0246 1.0894 1.0884 1.0957 1.0974 1.1071 1.1080 0.0052 0.0141 0.0433 0.0412 0.0156 0.0688 0.1636 0.1977 0.1394 0.2407 0.4576 0.3926 0.7023 0.2821 0.8739 0.4876 1.4392 1.5685 1.6961 1.1153 4.1581 1.8824 0.5721 0.5617 1.3932 0.7651 0.7937 0.9498 1.9631 1.1237 0.9588 1.6180 0.9729 0.9267 2.6096 1.2393 1.1375 1.9699 4.6952 1.2282 2.6999 1.2632 2.9191 11.9151 9.1537 11.3267 5.3246 5.5404 6.2906 6.3526 6.4381 6.4787 6.5932 6.6186 4.6296 5.9067 4.1518 7.5721 0.7388 2.5973 1.2566 11.0990 4.7419 17.0009 6.9992 6.2206 46.5455 0.1523 6.8546 20.8636 74.9042 2.4016 47.4058 3.3987 82.1688 26.8123 41.4038 7.0009 30.2352 54.1427 6.5453 1.2996 1.5721 56.2515 6.6040 29.1154 3.6815 3.1872 63.6493 3.4053 3.7329 7.9367 26.4630 10.2763 14.2386 17.1231 0.4375 106.6217 19.8879 132.5561 114.5421 1.2407 5.7242 2.9744 4.1638 0.4134 0.3316 0.9758 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.01 0.01 -0.01 0.09 0.20 -0.05 0.10 -0.15 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.00 -0.22 0.00 -0.01 0.13 0.07 -0.21 0.02 0.00 0.00 -0.05 0.00 0.00 -0.24 0.00 0.00 0.13 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