Gaussian 09 GINC-KIMIK2025 CBGUSER 000009161 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:20C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s7s9;s8s10;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9924.inp" -scrdir="/scratch/" chk=000009161.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 000009161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 2 3 4 5 7 6 8 9 10 6 13 14 11 15 12 16 11 17 12 18 19 20 1.3693 1.3692 1.3941 1.4566 1.3819 1.4567 1.3819 1.4086 1.4088 1.3457 1.0772 1.0773 1.4067 1.0849 1.4068 1.0849 1.4117 1.0868 1.4116 1.0868 1.0874 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 1 1 5 1 1 6 1 1 9 2 2 6 3 3 5 2 2 11 3 3 12 4 4 11 4 4 12 7 7 9 8 8 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 4 5 7 7 6 8 8 9 10 10 6 13 13 5 14 14 11 15 15 12 16 16 11 17 17 12 18 18 9 19 19 10 20 20 109.5196 125.2378 125.2426 107.4327 119.2778 133.2895 107.4342 119.285 133.2808 115.6796 115.6678 128.6526 107.8093 124.9357 127.255 107.8043 124.9365 127.2592 118.3449 121.3745 120.2805 118.3369 121.3783 120.2848 120.0457 120.4733 119.481 120.0503 120.4645 119.4852 121.4142 119.3543 119.2316 121.4174 119.35 119.2326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 3 4 4 2 2 4 4 2 2 3 3 1 1 7 7 1 1 5 5 1 1 8 8 1 1 6 6 1 1 10 10 1 1 9 9 2 2 13 13 2 2 15 15 3 3 16 16 4 4 17 17 4 4 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 5 7 5 7 6 8 6 8 9 10 9 10 6 13 6 13 11 15 11 15 5 14 5 14 12 16 12 16 11 17 11 17 12 18 12 18 3 14 3 14 9 19 9 19 10 20 10 20 7 19 7 19 8 20 8 20 -0.0025 -179.9899 179.9975 0.0101 -0.0025 -179.9899 179.9975 0.0101 -0.0051 179.9994 179.9949 -0.0006 0.0069 -179.9971 179.9919 -0.0121 -0.0094 179.9892 -179.9929 0.0057 0.0069 179.9964 179.9919 -0.0186 -0.0047 179.9892 -179.9883 0.0057 0.0 -179.9939 179.9948 0.0009 -0.0137 -179.9996 179.9915 0.0056 -0.0083 -179.9974 179.9959 0.0067 0.0047 -179.9953 -179.9939 0.0061 -0.0095 -179.9952 179.9965 0.0108 0.0 180.0 179.9939 -0.0061 0.0191 -179.9951 -179.9949 -0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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= 3916 NPrTT= 20376 LenC2= 3778 LenP2D= 13909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.01D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01755 0.01866 0.01953 0.01953 0.01971 0.01972 0.01978 0.01983 0.02022 0.02054 0.02064 0.02123 0.02174 0.02184 0.02229 0.02344 0.02368 0.13021 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16049 0.22060 0.22242 0.22580 0.22734 0.23475 0.24814 0.24908 0.32129 0.34796 0.35120 0.35137 0.35185 0.35245 0.35405 0.35456 0.36330 0.36427 0.38642 0.40501 0.41545 0.41815 0.42569 0.44196 0.45385 0.46054 0.47519 0.48806 0.48857 0.56769 RFO step: Lambda=-2.91147752D-05 EMin= 1.75500715D-02 1 2 3 0.00256656 0.00000746 0.00000000 0.00000656 0.00000172 0.00000172 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.69953 2.69952 2.67317 2.80651 2.64919 2.80652 2.64917 2.71983 2.71988 2.62812 2.06402 2.06402 2.72031 2.07146 2.72034 2.07146 2.65873 2.07277 2.65870 2.07277 2.07144 2.07144 1.92290 2.18014 2.18015 1.85384 2.06106 2.36828 1.85384 2.06108 2.36826 2.02502 2.02500 2.23317 1.89710 2.18001 2.20607 1.89710 2.18000 2.20609 2.06849 2.12547 2.08923 2.06847 2.12549 2.08922 2.09265 2.10081 2.08973 2.09266 2.10077 2.08976 2.13901 2.07221 2.07196 2.13901 2.07219 2.07198 0.00000 -3.14158 -3.14159 0.00002 0.00000 -3.14157 3.14159 0.00002 -0.00002 3.14156 3.14158 -0.00003 -0.00001 3.14157 3.14157 -0.00005 0.00000 3.14159 -3.14157 0.00002 -0.00001 3.14156 3.14156 -0.00005 -0.00002 -3.14159 -3.14159 0.00003 0.00001 3.14158 -3.14157 0.00001 0.00005 -3.14159 -3.14156 -0.00002 0.00001 -3.14156 -3.14156 0.00005 -0.00001 -3.14159 3.14158 0.00000 0.00004 -3.14159 -3.14157 -0.00002 0.00001 3.14158 -3.14157 0.00001 -0.00005 3.14157 3.14158 0.00003 0.00116 0.00116 -0.00189 -0.00102 -0.00072 -0.00102 -0.00071 0.00056 0.00055 -0.00078 -0.00014 -0.00013 0.00036 -0.00007 0.00035 -0.00006 -0.00068 -0.00018 -0.00067 -0.00018 -0.00002 -0.00002 -0.00043 0.00021 0.00021 -0.00029 -0.00039 0.00067 -0.00029 -0.00039 0.00068 0.00020 0.00020 -0.00040 0.00050 0.00014 -0.00065 0.00050 0.00014 -0.00065 0.00016 0.00029 -0.00045 0.00017 0.00028 -0.00045 -0.00016 -0.00031 0.00047 -0.00016 -0.00030 0.00047 -0.00003 -0.00052 0.00055 -0.00003 -0.00052 0.00055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00498 0.00499 -0.00286 -0.00076 -0.00139 -0.00078 -0.00138 0.00181 0.00177 -0.00102 0.00105 0.00105 0.00173 0.00055 0.00171 0.00055 -0.00474 0.00044 -0.00472 0.00043 0.00074 0.00074 -0.00168 0.00085 0.00084 -0.00049 -0.00304 0.00353 -0.00049 -0.00306 0.00355 0.00090 0.00092 -0.00182 0.00133 0.00211 -0.00344 0.00134 0.00211 -0.00344 0.00106 0.00139 -0.00245 0.00108 0.00138 -0.00246 -0.00140 -0.00093 0.00233 -0.00141 -0.00090 0.00232 0.00164 -0.00298 0.00133 0.00164 -0.00296 0.00133 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00005 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00004 0.00007 0.00002 0.00004 -0.00004 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00006 0.00000 0.00004 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00004 -0.00002 0.00002 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00008 -0.00002 -0.00002 0.00004 0.00039 0.00039 -0.00280 -0.00296 -0.00051 -0.00296 -0.00051 0.00067 0.00066 -0.00089 -0.00118 -0.00118 0.00012 -0.00054 0.00011 -0.00054 0.00172 -0.00092 0.00172 -0.00093 -0.00057 -0.00057 0.00043 -0.00022 -0.00022 -0.00099 0.00047 0.00052 -0.00099 0.00046 0.00053 0.00056 0.00056 -0.00113 0.00077 0.00077 -0.00154 0.00077 0.00078 -0.00155 0.00046 0.00144 -0.00190 0.00046 0.00143 -0.00189 0.00016 -0.00213 0.00196 0.00016 -0.00212 0.00195 -0.00144 -0.00211 0.00355 -0.00143 -0.00211 0.00354 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00005 0.00000 0.00004 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00005 -0.00001 -0.00001 0.00004 -0.00006 0.00000 -0.00014 0.00000 -0.00009 0.00005 -0.00003 -0.00002 -0.00004 -0.00003 0.00003 0.00000 0.00004 0.00000 -0.00012 0.00000 -0.00005 0.00006 -0.00001 0.00002 -0.00007 -0.00003 0.00018 0.00006 0.00004 -0.00008 0.00537 0.00538 -0.00566 -0.00372 -0.00190 -0.00373 -0.00189 0.00248 0.00243 -0.00190 -0.00013 -0.00013 0.00186 0.00000 0.00182 0.00001 -0.00302 -0.00049 -0.00300 -0.00049 0.00017 0.00017 -0.00125 0.00063 0.00062 -0.00148 -0.00257 0.00406 -0.00148 -0.00259 0.00407 0.00145 0.00148 -0.00293 0.00210 0.00288 -0.00498 0.00211 0.00288 -0.00499 0.00153 0.00283 -0.00435 0.00154 0.00281 -0.00436 -0.00124 -0.00305 0.00429 -0.00125 -0.00302 0.00427 0.00021 -0.00509 0.00488 0.00020 -0.00507 0.00487 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00005 0.00002 0.00004 0.00002 0.00002 0.00004 0.00005 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00004 0.00005 0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 -0.00008 0.00000 -0.00005 0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00003 -0.00007 -0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00004 0.00000 0.00010 0.00004 0.00002 -0.00004 2.70490 2.70490 2.66751 2.80279 2.64728 2.80279 2.64728 2.72231 2.72231 2.62622 2.06389 2.06389 2.72216 2.07147 2.72217 2.07147 2.65570 2.07228 2.65570 2.07228 2.07161 2.07161 1.92165 2.18077 2.18077 1.85236 2.05849 2.37234 1.85236 2.05849 2.37234 2.02647 2.02648 2.23024 1.89921 2.18288 2.20109 1.89921 2.18288 2.20110 2.07001 2.12830 2.08487 2.07002 2.12830 2.08487 2.09141 2.09775 2.09402 2.09141 2.09775 2.09403 2.13922 2.06712 2.07685 2.13922 2.06712 2.07685 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 0.00001 3.14159 -3.14158 0.00000 0.00000 -3.14158 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14158 0.00000 -0.00003 -3.14159 3.14157 0.00001 -0.00002 3.14159 3.14159 0.00001 0.00000 3.14158 3.14159 -0.00002 -0.00003 3.14158 3.14157 0.00000 0.00000 -3.14158 3.14158 0.00000 0.00004 -3.14157 -3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001887 0.000392 0.009332 0.002567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.315760e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 2 3 4 5 7 6 8 9 10 6 13 14 11 15 12 16 11 17 12 18 19 20 1.4285 1.4285 1.4146 1.4851 1.4019 1.4851 1.4019 1.4393 1.4393 1.3907 1.0922 1.0922 1.4395 1.0962 1.4395 1.0962 1.4069 1.0969 1.4069 1.0969 1.0962 1.0962 -DE/DX = 0.0012|-DE/DX = 0.0012|-DE/DX = -0.0019|-DE/DX = -0.001|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 1 1 5 1 1 6 1 1 9 2 2 6 3 3 5 2 2 11 3 3 12 4 4 11 4 4 12 7 7 9 8 8 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 4 5 7 7 6 8 8 9 10 10 6 13 13 5 14 14 11 15 15 12 16 16 11 17 17 12 18 18 9 19 19 10 20 20 110.174 124.9128 124.9132 106.2172 118.0903 135.6925 106.2171 118.0914 135.6915 116.025 116.0237 127.9513 108.696 124.9053 126.3987 108.6957 124.9048 126.3995 118.5156 121.7805 119.704 118.5148 121.7816 119.7037 119.9 120.3673 119.7327 119.9007 120.3651 119.7342 122.5563 118.7289 118.7148 122.5563 118.7279 118.7158 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 3 4 4 2 2 4 4 2 2 3 3 1 1 7 7 1 1 5 5 1 1 8 8 1 1 6 6 1 1 10 10 1 1 9 9 2 2 13 13 2 2 15 15 3 3 16 16 4 4 17 17 4 4 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 5 7 5 7 6 8 6 8 9 10 9 10 6 13 6 13 11 15 11 15 5 14 5 14 12 16 12 16 11 17 11 17 12 18 12 18 3 14 3 14 9 19 9 19 10 20 10 20 7 19 7 19 8 20 8 0.0 180.0009 180.0003 0.0012 0.0002 180.0013 180.0 0.0011 -0.0012 -180.002 -180.0009 -0.0017 -0.0003 179.9985 -180.0014 -0.0026 -0.0002 -180.0001 180.001 0.0011 -0.0004 -180.0016 -180.0018 -0.003 -0.0013 180.0001 -179.9998 0.0016 0.0003 -180.0006 180.0012 0.0003 0.0027 -180.0 180.0018 -0.0009 0.0004 180.0017 180.0017 0.0029 -0.0007 180.0004 179.9992 0.0003 0.0024 180.0004 180.0011 -0.001 0.0006 -180.0004 180.0015 0.0004 -0.0031 -180.0011 -180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.17410 0.81351 0.75089 0.40787 0.94873 0.94903 0.82566 0.13433 0.03583 0.21897 1.17427 0.81371 0.76225 0.34869 0.95265 0.92372 0.77885 -0.18895 -0.19223 0.20380 1.17427 0.81371 0.76225 0.34867 0.95267 0.92371 0.77886 -0.18898 -0.19225 0.20379 1.17426 0.81380 0.76164 0.35053 0.93601 0.94479 0.77665 -0.14115 -0.31337 0.19225 1.17434 0.81402 0.75320 0.51848 0.93973 0.92073 0.77615 0.13871 0.14110 0.25064 1.17434 0.81402 0.75320 0.51853 0.93972 0.92069 0.77614 0.13871 0.14109 0.25065 1.17436 0.81399 0.75551 0.55138 0.95691 0.93195 0.74098 0.13250 0.14083 0.23683 1.17436 0.81399 0.75551 0.55145 0.95692 0.93192 0.74095 0.13250 0.14084 0.23682 1.17438 0.81401 0.75451 0.54862 0.91995 0.94658 0.74919 0.07632 0.20927 0.24835 1.17438 0.81401 0.75452 0.54856 0.91993 0.94659 0.74918 0.07635 0.20924 0.24835 1.17439 0.81414 0.75615 0.50667 0.93853 0.91864 0.75908 0.12385 -0.01321 0.24938 1.17439 0.81414 0.75615 0.50665 0.93856 0.91862 0.75909 0.12381 -0.01321 0.24938 0.52053 0.22083 0.52050 0.22090 0.52073 0.22651 0.52073 0.22650 0.51952 0.23608 0.51953 0.23609 0.51957 0.25123 0.51957 0.25124 -0.0003 0.5307 0.0002 0.5307 -57.6460 -60.1845 -74.6638 0.0007 0.0006 0.0000 6.5188 3.9803 -10.4990 0.0007 0.0006 0.0000 -0.0039 3.7150 -0.0003 -0.0005 -1.5019 -0.0002 -0.0008 -0.7275 0.0020 0.0003 -1045.1467 -876.8055 -83.9441 0.0050 0.0085 0.0025 -0.0016 0.0002 -0.0017 -317.8537 -239.4648 -199.5127 -0.0014 0.0000 -0.0017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:20C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s7s9;s8s10;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.428530 0.000000 1.428527 2.342850 0.000000 1.414582 2.520880 2.520881 0.000000 2.330526 1.485139 2.337509 3.704792 0.000000 2.330529 2.337507 1.485147 3.704797 1.390740 0.000000 2.427330 1.401889 3.647915 2.899250 2.674079 3.726048 0.000000 2.427333 3.647914 1.401880 2.899273 3.726039 2.674068 4.841112 0.000000 2.420572 2.866266 3.778316 1.439273 4.312107 4.710807 2.496292 4.330591 0.000000 2.420576 3.778327 2.866255 1.439298 4.710806 4.312106 4.330591 2.496296 2.586706 0.000000 2.761760 2.442203 4.181522 2.463701 3.903183 4.698268 1.439525 5.087054 1.406938 3.833986 0.000000 2.761765 4.181529 2.442202 2.463719 4.698270 3.903189 5.087051 1.439544 3.833975 1.406924 4.917432 0.000000 3.381834 2.292386 3.398576 4.713615 1.092234 2.220338 3.114452 4.765273 5.149834 5.785436 4.501634 5.786010 0.000000 3.381832 3.398574 2.292387 4.713617 2.220344 1.092232 4.765285 3.114429 5.785433 5.149823 5.786008 4.501629 2.687015 0.000000 3.440570 2.187591 4.529891 3.994850 3.043805 4.313332 1.096171 5.806380 3.475278 5.426753 2.199466 6.153267 3.098329 5.257888 0.000000 3.440575 4.529893 2.187592 3.994870 4.313329 3.043801 5.806383 1.096169 5.426750 3.475275 6.153269 2.199478 5.257879 3.098311 6.715910 0.000000 3.428230 3.962691 4.706619 2.206989 5.407217 5.750343 3.481294 5.044416 1.096863 2.885106 2.171017 4.272005 6.243391 6.810044 4.364943 6.127020 0.000000 3.428224 4.706616 3.962682 2.206989 5.750336 5.407216 5.044393 3.481313 2.885078 1.096865 4.271991 2.171022 6.810039 6.243384 6.127001 4.364959 2.752786 0.000000 3.857919 3.428736 5.276824 3.450795 4.833745 5.737205 2.188775 6.167285 2.159390 4.735639 1.096160 5.913568 5.292691 6.816499 2.509602 7.239977 2.477598 5.004220 0.000000 3.857925 5.276832 3.428728 3.450822 5.737202 4.833742 6.167286 2.188782 4.735638 2.159390 5.913576 1.096161 6.816495 5.292674 7.239979 2.509599 5.004250 2.477627 6.867154 0.000000 1.4786541 1.1909811 0.6596591 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= 135 135 135 135 135 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 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= 3916 NPrTT= 20376 LenC2= 3770 LenP2D= 13807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.35D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -461.260654601050 -461.318595479605 -0.057940878556 -461.388825478838 -0.070229999233 -461.387249611429 0.001575867409 -461.421796023094 -0.034546411665 -461.422889220321 -0.001093197227 -461.422980712542 -0.000091492222 -461.422999860425 -0.000019147883 -461.423026621911 -0.000026761486 -461.423026642805 -0.000000020895 -461.423026782168 -0.000000139363 -461.423026787472 -0.000000005303 -461.423026800308 -0.000000012836 -461.423026800699 -0.000000000391 -461.423026800706 -0.000000000007 -461.423026800711 -0.000000000005 -461.423026801 16 4.600222838552e+02 -2.304021250888e+03 7.663350421029e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11898538e-04 2.08790114e-01 6.04519767e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000064664 0.034814129 -0.000005698 0.042614433 -0.022873533 0.000021220 -0.042659288 -0.022974306 -0.000020138 -0.000128014 -0.001602115 0.000013737 0.031871648 -0.011065217 -0.000013640 -0.031892902 -0.011041882 0.000020301 0.010466656 -0.010570871 -0.000007336 -0.010463940 -0.010486112 -0.000007504 0.022110734 0.007802554 0.000004063 -0.021925045 0.007806946 -0.000026306 -0.005440947 0.021829016 -0.000000550 0.005359383 0.021728246 0.000027921 0.006058954 -0.008173768 -0.000000882 -0.006029988 -0.008137373 -0.000002002 0.006810221 -0.003556638 -0.000002997 -0.006808634 -0.003551905 0.000002282 0.000705250 0.006814136 -0.000003847 -0.000712219 0.006821622 0.000002714 0.004729814 0.003207340 0.000002511 -0.004730781 0.003209731 -0.000003848 0.042659288 0.013663387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -461.437820700925 -461.437909806205 -0.000089105280 -461.437861683983 0.000048122222 -461.437929546103 -0.000067862120 -461.437932637938 -0.000003091835 -461.437932686476 -0.000000048539 -461.437932714816 -0.000000028339 -461.437932715768 -0.000000000952 -461.437932715845 -0.000000000077 -461.437932715863 -0.000000000018 -461.437932716 10 4.589965698471e+02 -2.278526819676e+03 7.541960114088e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -9.917500 -9.917368 -9.917356 -9.914559 -9.914537 -9.912900 -9.912892 -9.910611 -9.910592 -9.905351 -9.904975 -9.891478 -0.812766 -0.749180 -0.747826 -0.677287 -0.658647 -0.644453 -0.579456 -0.557636 -0.521106 -0.516589 -0.462999 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0.13416 0.24373 1.17441 0.81403 0.75442 0.55677 0.91111 0.94014 0.74736 0.07621 0.19846 0.25104 1.17441 0.81403 0.75442 0.55676 0.91110 0.94014 0.74736 0.07621 0.19845 0.25104 1.17442 0.81417 0.75583 0.51450 0.93522 0.90630 0.75738 0.11593 -0.00982 0.25224 1.17442 0.81417 0.75582 0.51450 0.93522 0.90629 0.75738 0.11592 -0.00981 0.25224 0.51355 0.23563 0.51355 0.23563 0.51529 0.23746 0.51529 0.23745 0.51469 0.24671 0.51469 0.24671 0.51571 0.26207 0.51571 0.26208 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C H H H H H H H H -0.260298 0.389701 0.389707 0.499920 -0.409160 -0.409161 -0.419146 -0.419152 -0.423946 -0.423937 -0.216155 -0.216156 0.250814 0.250814 0.247257 0.247260 0.238606 0.238603 0.222214 0.222214 0.00000 -1.31547258e-05 2.10959448e-01 -4.84510122e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.5362 0.0000 0.5362 -57.3417 -59.6355 -75.6232 0.0001 0.0000 0.0000 6.8585 4.5646 -11.4231 0.0001 0.0000 0.0000 -0.0017 4.6091 -0.0025 0.0001 -0.9205 -0.0006 -0.0003 0.0257 -0.0008 0.0005 -1079.2495 -907.8864 -86.1169 0.0021 -0.0043 0.0021 -0.0012 -0.0069 -0.0016 -329.0315 -249.6779 -209.5065 -0.0002 -0.0025 0.0005 0 -461.4379327 9.095E-9 9.132E-4 5.0991063,3.393677,-8.4927833,0.0000791,0.0000183,0.000019 C01 [X(C12H8)] -0.0000132 0.2109594 -0.0000048 @ 0.000003702 0.003660621 0.000000538 0.001711439 -0.001992567 0.000001472 -0.001710918 -0.002003530 -0.000001981 -0.000014942 -0.002672609 -0.000002562 -0.000508364 0.001234487 -0.000001158 0.000507914 0.001240554 0.000000857 -0.000983471 -0.000706831 -0.000000169 0.000983017 -0.000691167 0.000003757 0.001386486 0.000181965 -0.000001145 -0.001366120 0.000184090 0.000005632 -0.000731038 0.001187089 -0.000001007 0.000724264 0.001173095 -0.000004665 -0.000388060 -0.000118253 0.000001215 0.000388274 -0.000119484 -0.000001205 0.000127474 0.000337564 0.000000081 -0.000128010 0.000336322 -0.000000200 -0.000386883 -0.000150194 0.000000538 0.000384149 -0.000151267 -0.000000426 0.000217175 -0.000465476 0.000000375 -0.000216089 -0.000464410 0.000000054 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:20C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s7s9;s8s10;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000009161 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C12H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:20C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s7s9;s8s10;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10236.inp" -scrdir="/scratch/" chk=000009161-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 000009161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.003661 0.000913 0.011411 0.003994 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.615800e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 603.8963274552 136 320 136 40 40 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 0 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:20C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s7s9;s8s10;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.428529 0.000000 1.428527 2.342849 0.000000 1.414582 2.520880 2.520881 0.000000 2.330526 1.485139 2.337509 3.704792 0.000000 2.330528 2.337507 1.485146 3.704797 1.390740 0.000000 2.427329 1.401890 3.647914 2.899250 2.674079 3.726048 0.000000 2.427333 3.647914 1.401880 2.899273 3.726038 2.674068 4.841112 0.000000 2.420572 2.866266 3.778316 1.439274 4.312107 4.710807 2.496292 4.330591 0.000000 2.420576 3.778326 2.866255 1.439298 4.710806 4.312106 4.330591 2.496296 2.586706 0.000000 2.761760 2.442204 4.181522 2.463700 3.903183 4.698268 1.439525 5.087053 1.406937 3.833985 0.000000 2.761766 4.181529 2.442202 2.463719 4.698270 3.903188 5.087052 1.439544 3.833975 1.406924 4.917432 0.000000 3.381834 2.292386 3.398575 4.713616 1.092234 2.220338 3.114452 4.765272 5.149834 5.785436 4.501634 5.786010 0.000000 3.381832 3.398573 2.292387 4.713617 2.220343 1.092232 4.765285 3.114428 5.785433 5.149823 5.786007 4.501629 2.687015 0.000000 3.440570 2.187592 4.529891 3.994850 3.043806 4.313333 1.096172 5.806380 3.475278 5.426753 2.199466 6.153268 3.098330 5.257888 0.000000 3.440575 4.529893 2.187592 3.994870 4.313328 3.043801 5.806383 1.096169 5.426750 3.475275 6.153268 2.199477 5.257879 3.098311 6.715910 0.000000 3.428230 3.962691 4.706619 2.206989 5.407217 5.750343 3.481294 5.044416 1.096863 2.885107 2.171017 4.272005 6.243391 6.810044 4.364943 6.127020 0.000000 3.428224 4.706616 3.962683 2.206989 5.750336 5.407216 5.044394 3.481313 2.885079 1.096866 4.271990 2.171023 6.810039 6.243384 6.127001 4.364959 2.752786 0.000000 3.857919 3.428736 5.276824 3.450795 4.833745 5.737204 2.188774 6.167285 2.159390 4.735639 1.096160 5.913567 5.292691 6.816498 2.509602 7.239977 2.477598 5.004220 0.000000 3.857925 5.276832 3.428729 3.450822 5.737202 4.833742 6.167287 2.188782 4.735639 2.159390 5.913576 1.096161 6.816496 5.292674 7.239979 2.509600 5.004250 2.477627 6.867154 0.000000 C12H8 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 0 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:20C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s7s9;s8s10;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.4786542 1.1909813 0.6596591 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= 3916 NPrTT= 20376 LenC2= 3770 LenP2D= 13807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.35D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -461.302432578085 -461.351621783258 -0.049189205173 -461.423522850963 -0.071901067705 -461.423390785730 0.000132065233 -461.437191757036 -0.013800971306 -461.437884402252 -0.000692645216 -461.437922754922 -0.000038352670 -461.437931685699 -0.000008930777 -461.437932551348 -0.000000865649 -461.437932570119 -0.000000018771 -461.437932695574 -0.000000125456 -461.437932703495 -0.000000007920 -461.437932717904 -0.000000014409 -461.437932718251 -0.000000000347 -461.437932718258 -0.000000000007 -461.437932718 15 4.589965706982e+02 -2.278526839934e+03 7.541960090625e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690246. 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= 9316 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= 6.10D-15 1.59D-09 XBig12= 6.64D+02 1.82D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.10D-15 1.59D-09 XBig12= 1.28D+02 2.71D+00. 60 vectors produced by pass 2 Test12= 6.10D-15 1.59D-09 XBig12= 1.28D+00 1.93D-01. 60 vectors produced by pass 3 Test12= 6.10D-15 1.59D-09 XBig12= 3.31D-04 2.34D-03. 49 vectors produced by pass 4 Test12= 6.10D-15 1.59D-09 XBig12= 4.13D-08 3.59D-05. 9 vectors produced by pass 5 Test12= 6.10D-15 1.59D-09 XBig12= 3.88D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 6.10D-15 1.59D-09 XBig12= 1.72D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 300 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.249 0.000 152.823 -0.001 0.000 48.366 439.944 -0.001 356.366 -0.004 0.000 71.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT700.400S 2017-04-16T21:02:00.000+02:00 -9.91750 -9.91737 -9.91736 -9.91456 -9.91454 -9.91290 -9.91289 -9.91061 -9.91059 -9.90535 -9.90497 -9.89148 -0.81277 -0.74918 -0.74783 -0.67729 -0.65865 -0.64445 -0.57946 -0.55764 -0.52111 -0.51659 -0.46300 -0.45468 -0.42867 -0.40970 -0.39416 -0.37234 -0.37087 -0.36190 -0.35462 -0.34053 -0.32025 -0.29716 -0.29614 -0.29206 -0.28982 -0.22629 -0.20923 -0.19294 -0.10200 -0.04184 -0.00020 0.00521 0.06956 0.10269 0.10423 0.11107 0.11990 0.13099 0.13677 0.14175 0.14807 0.15906 0.16815 0.19555 0.20910 0.21175 0.21441 0.22948 0.23833 0.26347 0.27067 0.29210 0.29522 0.31645 0.32261 0.33163 0.33845 0.34108 0.34285 0.34370 0.34741 0.35644 0.36474 0.37414 0.37425 0.38181 0.39793 0.39830 0.40604 0.41866 0.42279 0.43456 0.45211 0.46385 0.46894 0.47227 0.50483 0.51055 0.56985 0.57607 0.58634 0.60861 0.61574 0.62254 0.62821 0.63958 0.64035 0.70072 0.74428 0.74715 0.79588 0.81080 0.86856 0.89767 0.93961 0.94641 0.96092 0.97603 0.98745 1.00534 1.00905 1.12536 1.14653 1.15145 1.17969 1.18839 1.22710 1.25344 1.25524 1.38092 1.42040 1.44748 22.24419 22.48349 22.50366 22.57192 22.59538 22.60480 22.65690 22.69464 22.72219 22.72355 22.76886 22.82701 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 C C C C C C C C C C C C H H H H H H H H -0.260298 0.389701 0.389707 0.499919 -0.409160 -0.409162 -0.419146 -0.419151 -0.423946 -0.423937 -0.216155 -0.216156 0.250814 0.250815 0.247257 0.247259 0.238606 0.238603 0.222214 0.222214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C -0.260298 0.389701 0.389707 0.499919 -0.158346 -0.158347 -0.171889 -0.171892 -0.185340 -0.185334 0.006060 0.006058 0.00000 -1.47281361e-05 -2.10958984e-01 5.23221022e-06 1.76248934e+02 -2.40558083e-04 1.52823332e+02 -1.31684224e-03 2.12980135e-04 4.83661962e+01 -0.0007 -0.0005 0.0001 8.3192 11.8117 18.3951 167.5442 208.6405 226.8752 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 167.5442 208.6405 226.8742 371.0293 410.7835 456.2140 456.6992 505.0268 547.4759 577.1897 614.9993 649.9056 672.6904 680.1933 753.3920 770.2807 785.7838 797.1831 856.1151 856.3070 914.4530 930.0988 930.3241 978.4927 986.2261 1010.1088 1020.1426 1039.2855 1087.2531 1097.8057 1171.8771 1193.3657 1205.5806 1236.3129 1253.5271 1314.2839 1367.1945 1407.6809 1409.0047 1464.7054 1469.8981 1485.5368 1486.3957 1597.4395 1622.8343 1630.2313 3121.5528 3121.9977 3134.3598 3134.6948 3154.3248 3155.5572 3173.8099 3201.1389 4.0966 3.8077 3.7514 3.4330 4.4043 3.1659 4.0140 7.6370 6.6535 3.1941 3.1081 5.9470 2.7947 6.2567 1.6342 1.3115 1.4530 5.1127 4.6479 2.7547 1.3195 1.4697 1.4088 1.3666 1.3838 3.1394 2.7256 1.9642 1.1876 2.4616 1.2209 1.2650 1.5662 1.8052 2.1197 2.2744 3.2673 3.1450 1.8284 8.3001 4.0366 4.2194 3.8133 7.0416 7.7832 7.5924 1.0862 1.0860 1.0925 1.0920 1.0985 1.0979 1.0884 1.1050 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