Gaussian 09 GINC-KIMIK2032 CBGUSER 000198469 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.16339999999997 0 1 AuxInfo=1/0/N:12,11,9,10,5,7,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20SON2NC3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;;s1s5;s4s6;s2s3s5;s5;s7;s9s10;s2;s9;s10;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18997.inp" -scrdir="/scratch/" chk=000198469.chk nprocshared=4 mem=7GB #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 000198469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 2 2 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 R21 1 1 2 2 3 4 4 4 5 5 5 6 7 9 9 10 10 11 12 12 12 3 6 8 12 8 7 16 17 6 8 9 7 10 11 13 11 14 15 18 19 20 1.7434 1.7528 1.3577 1.4608 1.3188 1.4108 1.0104 1.0101 1.4107 1.4812 1.3941 1.4043 1.413 1.3987 1.0878 1.3991 1.0878 1.0909 1.0949 1.0951 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 1 7 7 16 6 6 8 1 1 5 4 4 6 2 2 3 5 5 11 7 7 11 9 9 10 2 2 2 18 18 19 1 2 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 6 12 8 16 17 17 8 9 9 5 7 7 6 10 10 3 5 5 11 13 13 11 14 14 10 15 15 18 19 20 19 20 20 94.4401 116.1303 108.7163 116.9131 116.3146 112.192 109.0753 121.351 129.5731 109.7936 129.5051 120.7008 121.1817 120.9138 117.7712 125.2426 116.7962 117.9608 117.8976 120.4494 121.653 120.737 119.786 119.4729 121.5395 119.4112 119.0491 109.7922 101.5608 109.7954 112.1984 110.8815 112.2204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 12 12 8 8 8 1 1 16 16 17 17 8 8 9 9 6 6 9 9 6 6 8 8 1 1 5 5 4 4 6 6 5 5 13 13 7 7 14 14 1 1 1 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 3 6 6 8 8 12 12 12 8 8 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 8 5 7 3 5 18 19 20 2 5 6 10 6 10 1 7 1 7 2 3 2 3 11 13 11 13 4 10 4 10 11 14 11 14 10 15 10 15 9 15 9 15 1.0235 -1.1017 179.1434 -0.484 179.7454 -60.9258 -179.8377 61.2238 179.5294 -0.7025 -25.276 159.0139 -161.6284 22.6616 0.863 -179.3569 -179.3873 0.3927 179.6796 -0.1082 -0.0431 -179.8309 0.0065 179.9655 179.6996 -0.3414 3.5673 179.4079 -176.1645 -0.3239 175.7222 -3.5453 -0.1301 -179.3976 -0.4682 179.7132 179.5734 -0.2452 0.5382 -179.6426 179.808 -0.3727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3993 LenP2D= 13749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.42D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00379 0.00887 0.00959 0.01499 0.01520 0.01799 0.01870 0.01942 0.01993 0.02015 0.02096 0.02112 0.02137 0.02242 0.02252 0.10152 0.10614 0.15896 0.15983 0.16000 0.16001 0.16002 0.16009 0.16032 0.16773 0.21092 0.22209 0.23830 0.24611 0.25008 0.25167 0.25653 0.25905 0.28820 0.30822 0.34231 0.34257 0.34310 0.34651 0.34791 0.35078 0.35164 0.38037 0.40314 0.41419 0.43765 0.44335 0.45413 0.45724 0.45936 0.46142 0.50579 0.54609 0.60073 RFO step: Lambda=-2.82747371D-07. 1 2 3 0.00124039 0.00000269 0.00000000 0.00000681 0.00000629 0.00000629 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 3.45354 3.44643 2.60757 2.79660 2.53165 2.63442 1.91964 1.91900 2.68200 2.76058 2.67740 2.68606 2.68913 2.66079 2.06542 2.67955 2.07289 2.07010 2.08569 2.07712 2.08567 1.60272 2.02318 1.88446 2.12109 2.10139 2.06071 1.92505 2.11259 2.24554 1.92300 2.23493 2.12526 2.12197 2.12692 2.03430 2.11874 2.07489 2.08955 2.05223 2.09744 2.13352 2.12121 2.07455 2.08743 2.12078 2.08956 2.07284 1.92450 1.82630 1.92438 1.94257 1.90271 1.94269 -0.00017 -0.00033 3.14099 0.00064 3.14080 -1.05167 3.14095 1.05030 3.14081 0.00065 -0.00536 3.13601 3.13478 -0.00704 0.00070 -3.14064 -3.14045 0.00139 -3.14112 -0.00093 -0.00001 3.14018 -0.00056 3.14125 3.14157 0.00019 -0.00106 3.14074 3.14024 -0.00115 -3.14124 -0.00019 0.00014 3.14119 -0.00044 3.14159 3.14093 -0.00023 0.00066 -3.14137 -3.14039 0.00077 -0.00003 0.00020 0.00007 -0.00001 0.00008 -0.00006 -0.00003 -0.00003 -0.00007 -0.00009 0.00004 -0.00003 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00008 -0.00004 -0.00004 -0.00007 0.00001 0.00006 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00071 0.00045 0.00007 0.00011 0.00020 0.00025 0.00004 0.00005 0.00006 -0.00007 0.00008 0.00005 -0.00003 0.00001 0.00001 0.00008 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00028 -0.00010 -0.00004 0.00006 0.00003 0.00001 0.00018 -0.00014 -0.00004 -0.00041 0.00038 0.00003 -0.00006 0.00003 0.00003 -0.00044 0.00044 0.00000 0.00016 -0.00008 -0.00008 0.00003 -0.00010 0.00007 -0.00011 0.00001 0.00010 0.00002 0.00015 0.00002 0.00001 -0.00021 0.00001 -0.00003 0.00026 0.00016 -0.00019 0.00028 0.00004 -0.00008 -0.00019 0.00025 -0.00023 0.00144 0.00139 0.00356 0.00352 -0.00041 -0.00031 -0.00048 -0.00039 -0.00003 0.00044 0.00005 0.00052 -0.00001 0.00010 -0.00010 0.00001 0.00039 0.00043 0.00028 0.00032 0.00017 0.00028 0.00012 0.00024 0.00046 0.00006 0.00034 -0.00006 -0.00053 -0.00013 -0.00064 -0.00025 -0.00002 0.00047 0.00007 -0.00012 0.00007 -0.00037 -0.00009 -0.00008 -0.00010 -0.00032 0.00007 -0.00012 -0.00001 -0.00010 0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00025 0.00003 0.00026 -0.00014 -0.00003 0.00017 0.00018 -0.00005 -0.00013 -0.00002 -0.00013 0.00015 0.00001 0.00008 -0.00009 0.00035 -0.00017 -0.00017 -0.00009 -0.00001 0.00010 -0.00003 0.00006 -0.00003 0.00011 0.00000 -0.00012 -0.00007 -0.00030 0.00001 0.00012 0.00011 0.00011 0.00088 -0.00049 -0.00038 -0.00092 0.00108 -0.00014 -0.00008 -0.00004 0.00089 -0.00112 0.00253 0.00259 0.00155 0.00161 0.00000 -0.00010 -0.00043 -0.00053 -0.00119 0.00077 -0.00072 0.00124 0.00061 0.00022 0.00010 -0.00029 0.00016 0.00010 0.00027 0.00022 -0.00008 0.00012 -0.00002 0.00018 -0.00041 -0.00023 -0.00002 0.00016 0.00013 -0.00006 -0.00007 -0.00026 -0.00073 0.00092 0.00014 -0.00001 0.00027 -0.00013 -0.00005 -0.00003 -0.00004 -0.00039 0.00014 -0.00006 -0.00004 -0.00010 0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00008 0.00022 -0.00012 -0.00003 0.00015 0.00035 -0.00019 -0.00016 -0.00043 0.00025 0.00018 -0.00005 0.00011 -0.00006 -0.00010 0.00027 -0.00017 0.00007 -0.00009 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00002 -0.00005 -0.00015 0.00004 0.00013 -0.00010 0.00012 0.00085 -0.00023 -0.00023 -0.00111 0.00136 -0.00010 -0.00015 -0.00023 0.00114 -0.00134 0.00397 0.00398 0.00511 0.00513 -0.00041 -0.00041 -0.00091 -0.00091 -0.00122 0.00121 -0.00067 0.00175 0.00060 0.00032 0.00000 -0.00028 0.00055 0.00053 0.00055 0.00054 0.00009 0.00041 0.00011 0.00042 0.00004 -0.00017 0.00032 0.00011 -0.00040 -0.00019 -0.00072 -0.00051 3.45282 3.44735 2.60771 2.79659 2.53192 2.63429 1.91959 1.91897 2.68195 2.76019 2.67754 2.68600 2.68909 2.66069 2.06544 2.67958 2.07291 2.07009 2.08570 2.07711 2.08568 1.60274 2.02310 1.88468 2.12097 2.10135 2.06086 1.92541 2.11240 2.24538 1.92257 2.23518 2.12544 2.12192 2.12703 2.03424 2.11865 2.07516 2.08938 2.05231 2.09735 2.13353 2.12121 2.07451 2.08747 2.12078 2.08958 2.07283 1.92446 1.82615 1.92442 1.94270 1.90261 1.94282 0.00069 -0.00056 3.14077 -0.00047 -3.14103 -1.05178 3.14080 1.05007 -3.14124 -0.00069 -0.00140 3.13999 3.13989 -0.00191 0.00029 -3.14106 -3.14136 0.00048 3.14085 0.00028 -0.00068 -3.14125 0.00004 3.14158 3.14156 -0.00008 -0.00051 3.14128 3.14079 -0.00061 -3.14115 0.00022 0.00024 -3.14157 -0.00040 3.14142 3.14125 -0.00012 0.00026 -3.14156 -3.14111 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000034 0.008630 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.465267e-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 1 1 2 2 3 4 4 4 5 5 5 6 7 9 9 10 10 11 12 12 12 3 6 8 12 8 7 16 17 6 8 9 7 10 11 13 11 14 15 18 19 20 1.8275 1.8238 1.3799 1.4799 1.3397 1.3941 1.0158 1.0155 1.4193 1.4608 1.4168 1.4214 1.423 1.408 1.093 1.418 1.0969 1.0955 1.1037 1.0992 1.1037 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 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 3 8 1 7 7 16 6 6 8 1 1 5 4 4 6 2 2 3 5 5 11 7 7 11 9 9 10 2 2 2 18 18 19 1 2 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 6 12 8 16 17 17 8 9 9 5 7 7 6 10 10 3 5 5 11 13 13 11 14 14 10 15 15 18 19 20 19 20 20 91.829 115.9194 107.9717 121.5293 120.4005 118.0702 110.2975 121.0425 128.66 110.1795 128.0521 121.7683 121.5799 121.8634 116.5567 121.3951 118.8826 119.7223 117.5842 120.1743 122.2414 121.5363 118.863 119.6007 121.5119 119.723 118.7651 110.2659 104.639 110.2588 111.3011 109.0173 111.3082 -DE/DX = 0.0|-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 = -0.0001|-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 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 6 3 3 12 12 8 8 8 1 1 16 16 17 17 8 8 9 9 6 6 9 9 6 6 8 8 1 1 5 5 4 4 6 6 5 5 13 13 7 7 14 1 1 1 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 3 6 6 8 8 12 12 12 8 8 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 8 5 7 3 5 18 19 20 2 5 6 10 6 10 1 7 1 7 2 3 2 3 11 13 11 13 4 10 4 10 11 14 11 14 10 15 10 15 9 15 9 -0.0096 -0.0188 179.9657 0.0366 -180.0452 -60.2564 179.963 60.1775 -180.045 0.0375 -0.3073 179.68 179.6095 -0.4032 0.0402 -179.9455 -179.9345 0.0798 180.0272 -0.0532 -0.0006 -180.081 -0.032 179.9805 179.9985 0.011 -0.0607 179.9514 179.9223 -0.0657 -179.9799 -0.0109 0.008 -180.023 -0.0255 179.9997 179.9618 -0.013 0.0379 -179.9871 -179.931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.16339999999997 AuxInfo=1/0/N:12,11,9,10,5,7,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20SON2NC3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;;s1s5;s4s6;s2s3s5;s5;s7;s9s10;s2;s9;s10;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.834325 0.000000 1.743392 2.376733 0.000000 3.253987 6.054360 4.754954 0.000000 2.595506 2.418753 2.401010 3.741725 0.000000 1.752753 3.605783 2.566066 2.452358 1.410655 0.000000 2.859332 4.841531 3.961776 1.410834 2.446380 1.404292 0.000000 2.500828 1.357679 1.318787 4.799762 1.481185 2.355750 3.690374 0.000000 3.938845 2.984560 3.733810 4.262148 1.394133 2.445396 2.853025 2.601643 0.000000 4.107468 5.129287 4.875099 2.456723 2.783160 2.412021 1.413033 4.246977 2.441528 0.000000 4.515926 4.371430 4.776487 3.735402 2.392661 2.782699 2.444349 3.821980 1.398724 1.399062 0.000000 4.493121 1.460839 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74109 1.22727 0.97864 1.00633 1.10468 0.82148 1.78691 1.79803 1.81028 0.21251 0.21028 0.20876 0.55702 0.70416 0.85532 0.21564 0.46396 0.88026 1.13231 0.85936 0.94771 0.88347 0.98077 1.16311 1.30251 0.13673 0.38040 0.46702 1.15996 0.83009 0.88840 0.89672 0.96164 0.96020 0.94240 0.26569 0.15022 0.37191 1.15916 0.83121 0.82549 0.78208 0.96503 0.96041 1.20101 0.18381 0.18252 0.55682 1.17429 0.81383 0.75287 0.41930 0.88024 0.93292 0.82061 -0.09003 -0.24201 0.21188 1.17420 0.81383 0.72719 0.75868 0.93622 0.86982 0.85759 0.04547 0.08499 0.31120 1.17437 0.81399 0.76532 0.30831 0.88864 0.88760 0.80342 -0.18042 -0.12820 0.16689 1.17437 0.81393 0.78277 0.23253 0.86821 0.85043 0.82763 0.05173 0.05088 0.19325 1.17431 0.81408 0.74842 0.53213 0.93179 0.92606 0.78477 0.13107 0.14114 0.23898 1.17430 0.81414 0.74806 0.51810 0.93578 0.90012 0.80814 0.18186 0.05205 0.26457 1.17438 0.81415 0.75611 0.49862 0.92072 0.93842 0.76192 -0.04048 0.11964 0.24827 1.17435 0.81427 0.75460 0.67422 0.69411 0.96296 0.98615 0.06996 0.17595 0.20008 0.51469 0.21937 0.51787 0.25376 0.51802 0.25474 0.50355 0.20038 0.50370 0.20043 0.51342 0.24487 0.51580 0.25280 0.51352 0.24530 1.7107 -0.4913 -1.0600 2.0716 -56.4047 -74.7103 -81.0589 6.4366 -3.8236 -2.3725 14.3199 -3.9857 -10.3343 6.4366 -3.8236 -2.3725 11.8966 -62.3885 -1.8669 27.4420 -17.5451 -13.4853 -6.8688 -17.2960 -5.3660 -7.5943 -1578.7081 -916.4582 -94.8891 71.5046 -45.3225 24.7562 -15.3147 -0.6089 -6.3506 -471.4372 -372.5317 -194.6787 -26.8492 -14.9339 -6.3809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:12,11,9,10,5,7,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20SON2NC3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;;s1s5;s4s6;s2s3s5;s5;s7;s9s10;s2;s9;s10;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.921894 0.000000 1.827536 2.371664 0.000000 3.285008 6.102774 4.822127 0.000000 2.669499 2.446499 2.422689 3.759621 0.000000 1.823774 3.648414 2.622745 2.457485 1.419252 0.000000 2.922709 4.905646 4.035598 1.394072 2.481703 1.421402 0.000000 2.577888 1.379865 1.339689 4.814299 1.460836 2.363630 3.715002 0.000000 4.035190 3.014139 3.769988 4.292293 1.416818 2.468908 2.898222 2.593711 0.000000 4.178790 5.176785 4.932824 2.462300 2.805612 2.419506 1.423026 4.251483 2.465808 0.000000 4.607116 4.409968 4.825583 3.760011 2.416075 2.800862 2.479185 3.820282 1.408028 1.417955 0.000000 4.543610 1.479897 2.731074 7.216605 3.778708 4.780773 6.138769 2.424730 4.490406 6.571221 5.879586 0.000000 4.842982 2.773866 4.202202 5.385131 2.181434 3.456708 3.991078 2.885416 1.092971 3.466427 2.195253 4.214560 0.000000 5.087175 6.259893 5.990516 2.697719 3.902430 3.417614 2.176064 5.347576 3.450700 1.096928 2.179548 7.664354 4.365100 0.000000 5.701698 5.130375 5.838612 4.629445 3.415972 3.896048 3.457657 4.745235 2.170724 2.169232 1.095451 6.609466 2.534390 2.486947 0.000000 2.891891 6.260424 4.628904 1.015828 4.103826 2.691864 2.111027 4.903282 4.899881 3.386287 4.586296 7.214091 5.975849 3.710635 5.527362 0.000000 4.299306 6.982143 5.821872 1.015493 4.577313 3.374822 2.099391 5.737044 4.886065 2.679908 4.090007 8.155451 5.967238 2.483808 4.784646 1.741822 0.000000 4.460859 2.130672 2.698473 7.295099 4.104940 4.935415 6.314730 2.723078 4.953925 6.869351 6.295967 1.103699 4.790184 7.958232 7.081338 7.203843 8.255691 0.000000 5.594257 2.054376 3.802662 8.108779 4.500550 5.652312 6.949512 3.299164 4.940670 7.212914 6.348338 1.099165 4.428423 8.286949 6.939388 8.183271 9.012697 1.818712 0.000000 4.460453 2.130577 2.697787 7.294285 4.104864 4.935166 6.314390 2.722403 4.954486 6.869429 6.296545 1.103690 4.791025 7.958137 7.082187 7.201547 8.256199 1.797263 1.818782 0.000000 1.4327451 0.6526692 0.4497033 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 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= 3984 LenP2D= 13678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.60D-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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -891.445935092014 -891.461921632739 -0.015986540726 -891.647570720584 -0.185649087845 -891.647470258147 0.000100462437 -891.692597775717 -0.045127517570 -891.695418587265 -0.002820811548 -891.695868110557 -0.000449523292 -891.695892639033 -0.000024528476 -891.695901399475 -0.000008760442 -891.696023904984 -0.000122505509 -891.696023901511 0.000000003473 -891.696023992859 -0.000000091348 -891.696024129179 -0.000000136320 -891.696024138223 -0.000000009044 -891.696024138774 -0.000000000551 -891.696024138828 -0.000000000054 -891.696024138841 -0.000000000013 -891.696024138841 0.000000000000 -891.696024139 18 8.888706468957e+02 -3.625709965652e+03 1.080869676518e+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= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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. 6.73042109e-01 -1.93299979e-01 -4.17029638e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.011200500 0.046597686 0.000841954 -0.001216396 -0.005082628 -0.000076063 -0.026206437 0.001486734 0.000123766 -0.006063811 -0.005537596 -0.006696201 -0.018918427 0.012480765 -0.000870150 0.005843790 -0.018678604 0.000207971 0.015375973 0.007670225 0.004980161 0.027737838 -0.021919390 -0.000342604 -0.003042770 -0.012979839 0.000163613 0.002775598 0.005584818 -0.000045804 -0.001158172 -0.012665673 -0.000630678 -0.002070086 -0.008707868 -0.000021639 -0.002592894 -0.002588870 0.000079976 0.005965088 0.000420786 0.000136090 0.001229109 -0.002892290 -0.000164292 -0.004888378 0.010853478 0.000641312 0.010850918 -0.003594753 0.001647892 -0.003335449 0.003978422 0.003263782 -0.008092055 0.001511924 0.000006468 -0.003393938 0.004062671 -0.003245554 0.046597686 0.010433195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -891.706192042664 -891.706213647910 -0.000021605246 -891.706209097584 0.000004550327 -891.706214038362 -0.000004940778 -891.706262929061 -0.000048890700 -891.706263008041 -0.000000078980 -891.706262876832 0.000000131209 -891.706263101329 -0.000000224497 -891.706263108431 -0.000000007102 -891.706263109257 -0.000000000826 -891.706263109326 -0.000000000069 -891.706263109323 0.000000000003 -891.706263109 12 8.882657556873e+02 -3.605260363101e+03 1.071123811784e+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= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.123648 -18.805173 -14.018615 -14.018554 -9.994297 -9.965761 -9.946330 -9.938355 -9.924650 -9.908832 -9.908408 -9.903147 -7.723462 -5.747076 -5.741773 -5.732753 -0.987594 -0.862959 -0.847416 -0.769076 -0.703191 -0.691558 -0.657248 -0.633358 -0.576240 -0.548301 -0.518582 -0.486160 -0.477355 -0.442188 -0.426045 -0.415846 -0.408390 -0.397843 -0.378269 -0.369949 -0.351962 -0.332054 -0.326643 -0.308642 -0.294608 -0.279268 -0.273706 -0.245673 -0.224718 -0.208586 -0.174048 -0.063352 -0.052207 -0.026563 0.020398 0.020785 0.050957 0.064327 0.099071 0.111339 0.113819 0.127037 0.138498 0.152064 0.171203 0.177789 0.191973 0.203659 0.212250 0.221991 0.231619 0.233900 0.254934 0.268422 0.273472 0.281059 0.295857 0.308029 0.315365 0.331223 0.338183 0.358769 0.371125 0.374405 0.382779 0.389882 0.401856 0.402553 0.414701 0.425371 0.443347 0.456320 0.464863 0.481428 0.489877 0.510980 0.525040 0.530825 0.545344 0.556293 0.593782 0.615231 0.622549 0.655819 0.687651 0.692829 0.710751 0.719982 0.781137 0.783594 0.792422 0.837257 0.863520 0.880260 0.912981 0.939740 0.967230 1.004013 1.027397 1.052168 1.053884 1.088048 1.105649 1.120212 1.164341 1.174269 1.227963 1.241128 1.360146 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74113 1.22722 0.97935 1.00617 1.10610 0.84773 1.78641 1.79607 1.81050 0.21281 0.21097 0.20913 0.54466 0.67276 0.85237 0.26847 0.49076 0.90945 1.13235 0.85934 0.94873 0.89363 0.96770 1.15628 1.30268 0.14810 0.38543 0.47163 1.16015 0.82993 0.90092 0.91848 0.92351 0.93317 0.93657 0.28552 0.14939 0.37306 1.15901 0.83144 0.80943 0.75547 0.96742 0.96111 1.23045 0.21772 0.20484 0.56855 1.17430 0.81387 0.75333 0.41819 0.88105 0.92705 0.82008 -0.10616 -0.26801 0.21327 1.17431 0.81386 0.72381 0.79165 0.91803 0.84034 0.85107 0.06534 0.09725 0.30799 1.17439 0.81403 0.76570 0.30119 0.88673 0.88563 0.79816 -0.21670 -0.16182 0.16711 1.17443 0.81390 0.78395 0.25823 0.86582 0.84165 0.81891 0.04451 0.03872 0.20052 1.17434 0.81410 0.74772 0.54424 0.92551 0.91474 0.78470 0.13016 0.14424 0.24621 1.17433 0.81417 0.74621 0.53502 0.92694 0.89042 0.81100 0.17731 0.06539 0.27214 1.17441 0.81417 0.75614 0.50928 0.91491 0.93178 0.75801 -0.03613 0.11351 0.25036 1.17437 0.81430 0.75218 0.68067 0.69564 0.95043 0.98099 0.07594 0.17811 0.20382 0.51203 0.22510 0.51422 0.26702 0.51567 0.26089 0.49368 0.18907 0.49449 0.19284 0.50968 0.24769 0.51378 0.25497 0.50968 0.24767 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 N N C C C C C C C C H H H H H H H H 0.327941 -0.265855 -0.410697 -0.705429 0.373023 -0.583648 0.585555 0.159363 -0.425957 -0.412938 -0.186436 -0.506447 0.262871 0.218766 0.223445 0.317243 0.312669 0.242637 0.231245 0.242649 0.00000 8.81034751e-01 -4.66153104e-02 -8.35214108e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2394 -0.1185 -0.0212 2.2426 -54.2543 -73.7376 -81.8692 7.5790 -0.3970 -0.1816 15.6994 -3.7839 -11.9155 7.5790 -0.3970 -0.1816 19.0196 -57.5763 6.0562 31.7780 -11.2988 1.0527 -6.8317 -17.6359 1.4601 -0.6739 -1548.1180 -931.9549 -96.2502 93.1663 3.0582 33.0697 4.3944 11.2969 7.1013 -470.5228 -382.9505 -202.0332 0.1996 1.4009 -6.5620 0 -891.7062631 8.461E-9 7.725E-5 11.6721227,-2.8132533,-8.8588694,5.6348007,-0.295133,-0.1349852 C01 [X(C8H8N2O1S1)] 0.8810348 -0.0466153 -0.0083521 @ -0.000153405 0.000140953 -0.000002864 -0.000067067 -0.000044362 -0.000038546 0.000000610 0.000097854 -0.000064933 -0.000009755 -0.000005894 0.000051600 -0.000120618 0.000224793 -0.000026722 0.000183800 -0.000314707 -0.000026676 0.000036069 0.000079507 -0.000007327 0.000154880 -0.000108539 0.000160311 0.000083661 -0.000057551 -0.000026430 -0.000017904 -0.000008633 0.000013413 -0.000056577 0.000021040 0.000000966 -0.000021282 0.000002058 -0.000008331 -0.000006835 0.000008281 0.000001283 -0.000004727 0.000000274 0.000010040 0.000006016 0.000008187 -0.000001066 -0.000005416 -0.000035768 0.000017519 -0.000029599 -0.000002417 -0.000048932 0.000009820 0.000001188 -0.000009259 0.000015992 -0.000009258 -0.000003914 0.000002338 0.000002994 0.000009866 172.16339999999997 AuxInfo=1/0/N:12,11,9,10,5,7,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20SON2NC3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;;s1s5;s4s6;s2s3s5;s5;s7;s9s10;s2;s9;s10;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000198469 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.16339999999997 0 1 AuxInfo=1/0/N:12,11,9,10,5,7,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20SON2NC3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;;s1s5;s4s6;s2s3s5;s5;s7;s9s10;s2;s9;s10;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22096.inp" -scrdir="/scratch/" chk=000198469-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 000198469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 2 2 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| 0.000285 0.000077 0.010737 0.002351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.211537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.1645020219 144 332 144 47 47 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 0 172.16339999999997 AuxInfo=1/0/N:12,11,9,10,5,7,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20SON2NC3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;;s1s5;s4s6;s2s3s5;s5;s7;s9s10;s2;s9;s10;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.921895 0.000000 1.827536 2.371664 0.000000 3.285008 6.102774 4.822127 0.000000 2.669500 2.446499 2.422688 3.759622 0.000000 1.823775 3.648415 2.622746 2.457485 1.419252 0.000000 2.922710 4.905646 4.035598 1.394073 2.481703 1.421402 0.000000 2.577888 1.379866 1.339689 4.814299 1.460835 2.363630 3.715002 0.000000 4.035190 3.014138 3.769988 4.292294 1.416818 2.468908 2.898222 2.593710 0.000000 4.178791 5.176785 4.932825 2.462301 2.805612 2.419506 1.423026 4.251483 2.465808 0.000000 4.607116 4.409968 4.825582 3.760011 2.416075 2.800862 2.479185 3.820282 1.408028 1.417955 0.000000 4.543609 1.479897 2.731073 7.216604 3.778708 4.780772 6.138769 2.424730 4.490406 6.571220 5.879585 0.000000 4.842983 2.773866 4.202201 5.385132 2.181434 3.456709 3.991078 2.885416 1.092971 3.466428 2.195253 4.214560 0.000000 5.087176 6.259894 5.990516 2.697720 3.902431 3.417615 2.176065 5.347576 3.450700 1.096928 2.179548 7.664354 4.365100 0.000000 5.701698 5.130376 5.838612 4.629445 3.415973 3.896048 3.457657 4.745235 2.170725 2.169232 1.095451 6.609466 2.534390 2.486947 0.000000 2.891891 6.260424 4.628904 1.015827 4.103826 2.691864 2.111028 4.903282 4.899881 3.386287 4.586297 7.214090 5.975850 3.710636 5.527363 0.000000 4.299306 6.982143 5.821872 1.015494 4.577313 3.374822 2.099391 5.737043 4.886066 2.679908 4.090007 8.155450 5.967239 2.483808 4.784646 1.741822 0.000000 4.460859 2.130672 2.698473 7.295099 4.104939 4.935416 6.314730 2.723078 4.953925 6.869351 6.295967 1.103699 4.790184 7.958232 7.081338 7.203843 8.255691 0.000000 5.594257 2.054376 3.802661 8.108779 4.500550 5.652313 6.949511 3.299164 4.940669 7.212914 6.348338 1.099166 4.428422 8.286949 6.939388 8.183271 9.012697 1.818712 0.000000 4.460453 2.130577 2.697787 7.294284 4.104863 4.935166 6.314389 2.722402 4.954486 6.869429 6.296544 1.103691 4.791025 7.958137 7.082187 7.201546 8.256198 1.797264 1.818782 0.000000 C8H8N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:12,11,9,10,5,7,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:20SON2NC3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;;s1s5;s4s6;s2s3s5;s5;s7;s9s10;s2;s9;s10;s11;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.4327447 0.6526693 0.4497033 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= 3984 LenP2D= 13678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.60D-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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -891.464374267058 -891.455982188629 0.008392078428 -891.658172133585 -0.202189944956 -891.658462068098 -0.000289934513 -891.701543108325 -0.043081040227 -891.705468046827 -0.003924938503 -891.706220431870 -0.000752385043 -891.706261354689 -0.000040922818 -891.706270894771 -0.000009540083 -891.706288747166 -0.000017852394 -891.706288533060 0.000000214106 -891.706288894081 -0.000000361021 -891.706288959328 -0.000000065248 -891.706288973058 -0.000000013730 -891.706288974534 -0.000000001476 -891.706288974729 -0.000000000195 -891.706288974748 -0.000000000019 -891.706288974755 -0.000000000007 -891.706288975 18 8.882655499833e+02 -3.605259873523e+03 1.071123532543e+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=56032363. 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= 7.24D-15 1.59D-09 XBig12= 4.75D+02 1.63D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 1.74D+02 2.72D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 1.21D+00 1.27D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 1.28D-03 4.09D-03. 48 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 4.54D-07 6.17D-05. 9 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 3.21D-11 6.25D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 2.39D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.461 1.464 142.424 -0.007 0.014 52.216 318.326 14.538 354.747 -0.015 0.004 77.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT660.500S Fri Nov 3 14:14:01 2017 -88.12365 -18.80517 -14.01862 -14.01855 -9.99429 -9.96577 -9.94633 -9.93836 -9.92466 -9.90884 -9.90842 -9.90316 -7.72347 -5.74708 -5.74178 -5.73276 -0.98759 -0.86296 -0.84742 -0.76909 -0.70319 -0.69156 -0.65725 -0.63336 -0.57624 -0.54830 -0.51859 -0.48616 -0.47736 -0.44219 -0.42605 -0.41585 -0.40839 -0.39785 -0.37827 -0.36995 -0.35196 -0.33206 -0.32665 -0.30864 -0.29461 -0.27927 -0.27371 -0.24567 -0.22471 -0.20859 -0.17405 -0.06335 -0.05221 -0.02657 0.02040 0.02078 0.05096 0.06433 0.09906 0.11134 0.11382 0.12702 0.13849 0.15206 0.17120 0.17779 0.19197 0.20365 0.21227 0.22200 0.23163 0.23390 0.25492 0.26842 0.27339 0.28105 0.29581 0.30801 0.31538 0.33124 0.33818 0.35877 0.37111 0.37431 0.38279 0.38989 0.40186 0.40256 0.41470 0.42536 0.44332 0.45631 0.46477 0.48144 0.48988 0.51099 0.52505 0.53082 0.54535 0.55629 0.59380 0.61522 0.62255 0.65584 0.68767 0.69283 0.71077 0.72001 0.78114 0.78360 0.79243 0.83725 0.86352 0.88023 0.91297 0.93974 0.96723 1.00400 1.02739 1.05216 1.05388 1.08805 1.10563 1.12020 1.16434 1.17424 1.22794 1.24112 1.36016 1.42049 1.45101 1.76119 5.08222 5.12469 5.19159 7.41116 22.27211 22.51527 22.52511 22.56404 22.61698 22.67499 22.69699 22.78746 31.48266 31.50197 41.53977 191.66345 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 N N C C C C C C C C H H H H H H H H 0.327879 -0.265879 -0.410679 -0.705452 0.372944 -0.583595 0.585642 0.159413 -0.425974 -0.412958 -0.186460 -0.506483 0.262891 0.218775 0.223459 0.317252 0.312670 0.242641 0.231257 0.242657 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 N N C C C C C C C C 0.327879 -0.265879 -0.410679 -0.075531 0.372944 -0.583595 0.585642 0.159413 -0.163083 -0.194183 0.036999 0.210073 0.00000 -8.76632675e-01 9.95360109e-02 8.12760615e-07 1.66460901e+02 1.46415574e+00 1.42424382e+02 -7.41893101e-03 1.42053080e-02 5.22156039e+01 -0.0018 -0.0017 0.0011 3.9888 8.8970 11.4258 78.0504 120.5793 153.8879 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 78.0415 120.5720 153.8875 167.3505 197.2893 246.1053 251.2910 274.1078 319.9878 321.7526 383.7681 429.6013 478.1883 483.2115 511.9420 547.9133 549.7215 618.6666 663.0079 699.1387 713.1700 775.6778 793.7744 875.8099 887.2037 966.2612 973.1523 1016.7784 1061.0523 1089.7259 1115.9693 1155.8010 1168.4868 1204.3399 1311.6593 1357.6913 1401.8915 1414.7180 1424.9047 1449.2926 1462.4091 1465.9312 1493.7977 1592.3633 1609.9283 1647.8467 2996.7490 3095.8813 3123.4683 3144.0660 3148.9990 3177.6538 3566.7825 3705.9266 3.7961 3.3685 3.8723 1.1561 5.0101 3.7756 4.8504 3.0026 1.4356 4.2269 1.1972 7.9585 5.2875 4.8813 6.6521 7.9012 4.6288 7.5266 5.4853 8.2717 2.4575 6.9914 1.8671 1.4452 6.2966 1.3226 3.1263 4.8540 2.5105 1.5801 1.2559 1.4050 1.3183 2.1739 1.9471 2.9683 5.7686 4.1550 2.5264 1.0497 2.1214 1.0578 4.1927 7.0893 5.1795 1.2388 1.0295 1.1045 1.0877 1.1047 1.0922 1.0972 1.0454 1.1040 0.0136 0.0289 0.0540 0.0191 0.1149 0.1347 0.1805 0.1329 0.0866 0.2578 0.1039 0.8654 0.7124 0.6715 1.0272 1.3975 0.8242 1.6973 1.4207 2.3822 0.7364 2.4784 0.6931 0.6531 2.9201 0.7276 1.7444 2.9566 1.6653 1.1055 0.9215 1.1059 1.0605 1.8577 1.9737 3.2237 6.6796 4.8996 3.0221 1.2990 2.6731 1.3393 5.5122 10.5910 7.9096 1.9818 5.4472 6.2369 6.2525 6.4341 6.3810 6.5273 7.8357 8.9332 10.6240 0.2711 5.8948 0.2139 0.8542 16.2696 6.8019 10.6817 113.9707 1.2518 178.4355 0.7989 4.6750 2.3902 1.4961 1.7468 0.9421 10.2204 4.3464 11.2642 25.9389 7.7470 71.0459 0.3513 4.7382 1.3572 33.7346 27.6292 38.2441 14.5935 0.0894 5.5080 9.4733 15.2970 17.5547 250.4748 3.3546 27.3353 5.6665 13.6493 82.7367 11.5086 140.8964 15.4248 52.2474 238.3566 45.4159 28.0143 15.3581 21.6901 20.0154 7.5088 66.8368 23.4139 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.24 0.00 0.00 0.11 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 0.13 0.00 0.00 -0.06 0.00 0.00 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