Gaussian 09 GINC-KIMIK2024 CBGUSER 000269204 EM64L-G09RevD.01 28-Feb-2018 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 261.0181699999999 0 1 AuxInfo=1/0/N:10,11,6,9,7,12,8,4,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:20IN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s4;s1s4;s5;s6;s9s10;s2s7;s6;s7;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1374.inp" -scrdir="/scratch/" chk=000269204.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 000269204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 14.0030740 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 5 2 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 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 8 5 12 4 5 6 7 8 9 10 13 12 14 15 16 11 17 11 18 19 20 2.1583 1.3927 1.3287 1.4403 1.4252 1.429 1.3797 1.4834 1.4342 1.3728 1.0905 1.4306 1.0876 1.1038 1.1035 1.3707 1.0916 1.4263 1.0893 1.0899 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 7 2 2 3 3 3 10 4 4 12 1 1 1 4 4 15 5 5 11 6 6 11 9 9 10 2 2 7 2 3 3 3 4 4 4 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 12 5 6 6 7 8 8 3 9 9 10 13 13 12 14 14 4 15 16 15 16 16 11 17 17 11 18 18 10 19 19 7 20 20 118.176 117.7244 123.9111 118.3624 118.9868 120.9347 120.07 122.2959 117.6657 120.0383 120.6359 119.0756 120.2842 119.4843 121.6676 118.845 109.979 106.1113 106.6059 113.1471 113.2615 107.2851 119.7946 118.0867 122.1185 120.6938 120.72 118.5856 120.4692 120.8194 118.711 123.3266 117.0869 119.5864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 3 7 7 7 2 2 3 3 3 3 13 13 4 4 14 14 5 5 17 17 6 6 18 18 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 5 5 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 3 9 7 20 7 8 7 8 2 9 2 9 10 13 10 13 12 14 12 14 1 15 16 1 15 16 11 17 11 17 11 18 11 18 2 20 2 20 10 19 10 19 9 19 9 19 -0.2111 179.6841 0.6156 -179.5235 0.8071 -178.1346 -178.6533 2.405 -0.493 179.6142 178.998 -0.8947 -179.8249 0.938 0.7179 -178.5191 -0.4501 178.8896 178.501 -2.1593 -84.6029 156.9369 34.5588 96.4668 -21.9934 -144.3715 -179.4287 0.3907 0.4689 -179.7116 -0.1085 -179.8141 179.1193 -0.5863 -0.2873 179.8551 -179.6457 0.4967 0.1557 179.9378 -179.6562 0.1259 -0.3412 179.8721 179.3705 -0.4161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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= 3828 NPrTT= 19371 LenC2= 3712 LenP2D= 13461. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.14D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00926 0.01541 0.01660 0.01692 0.01727 0.01886 0.01943 0.01951 0.01969 0.02076 0.02099 0.02132 0.02167 0.02236 0.02280 0.04986 0.07220 0.13232 0.15668 0.15997 0.16000 0.16000 0.16000 0.16014 0.16107 0.16260 0.21839 0.22050 0.22480 0.22555 0.24432 0.24529 0.24893 0.25031 0.33097 0.33301 0.33847 0.33895 0.34632 0.34770 0.34839 0.34910 0.35130 0.36450 0.38643 0.39025 0.40148 0.41155 0.42556 0.44989 0.48381 0.48719 0.50180 0.57554 RFO step: Lambda=-3.05694010D-06. 1 2 3 0.00162565 0.00000333 0.00000000 0.00000386 0.00000241 0.00000241 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 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 4.25922 2.63044 2.54527 2.73384 2.74453 2.70587 2.65186 2.82800 2.70462 2.64238 2.06928 2.69947 2.07046 2.07544 2.07570 2.63901 2.06780 2.70277 2.07024 2.06981 2.07186 2.04663 2.05358 2.16082 2.06878 2.06002 2.13338 2.08931 2.14740 2.04872 2.08706 2.10594 2.09457 2.08244 2.09688 2.10300 2.08331 1.97032 1.79582 1.79688 1.96144 1.99158 1.93171 2.10309 2.04708 2.13302 2.10566 2.09086 2.08666 2.09575 2.09820 2.08922 2.16172 2.02879 2.09265 -0.00040 3.14125 0.00921 -3.14027 0.01655 -3.09190 -3.12257 0.05216 -0.01247 3.12906 3.12678 -0.01487 -3.13288 0.03221 0.01120 -3.10689 -0.00887 3.13274 3.10045 -0.04113 -1.43974 2.82170 0.60404 1.73554 -0.28621 -2.50387 -3.13388 0.00443 0.00777 -3.13711 -0.00030 -3.13630 3.11795 -0.01805 -0.00458 -3.13802 3.13699 0.00356 0.00329 3.13955 -3.13486 0.00141 -0.00717 3.13972 3.12885 -0.00744 0.00047 -0.00011 -0.00031 0.00013 -0.00019 0.00021 -0.00003 -0.00028 0.00025 -0.00031 -0.00002 0.00014 -0.00009 0.00001 0.00008 -0.00027 -0.00004 0.00019 -0.00005 -0.00002 0.00003 0.00017 -0.00001 0.00003 -0.00002 -0.00006 0.00006 0.00000 -0.00001 0.00002 -0.00001 0.00004 -0.00006 0.00002 0.00003 0.00000 -0.00002 -0.00020 -0.00013 -0.00006 0.00034 0.00028 -0.00031 -0.00005 0.00011 -0.00006 -0.00005 0.00004 0.00001 0.00008 -0.00004 -0.00004 -0.00011 -0.00002 0.00014 0.00005 0.00003 -0.00010 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 0.00008 -0.00003 -0.00001 0.00006 -0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00010 -0.00005 0.00008 -0.00007 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00122 -0.00011 0.00021 -0.00019 0.00013 -0.00028 0.00007 -0.00062 -0.00013 0.00003 -0.00004 -0.00034 -0.00004 -0.00014 -0.00012 -0.00004 0.00000 -0.00031 -0.00004 -0.00006 -0.00002 -0.00004 -0.00005 0.00005 0.00000 0.00003 0.00017 -0.00022 0.00001 0.00010 -0.00011 0.00004 0.00013 -0.00017 0.00005 -0.00017 0.00012 0.00005 -0.00074 -0.00076 0.00022 0.00029 0.00079 0.00007 0.00008 -0.00015 0.00001 -0.00023 0.00022 -0.00001 -0.00021 0.00022 -0.00001 -0.00019 0.00020 -0.00022 -0.00003 0.00040 -0.00008 -0.00013 0.00028 -0.00025 0.00016 0.00009 -0.00011 0.00021 0.00001 0.00007 0.00019 -0.00005 0.00006 0.00030 0.00014 -0.00009 -0.00026 0.00081 0.00156 0.00005 0.00122 0.00198 0.00046 -0.00015 -0.00017 0.00003 0.00001 0.00006 0.00004 -0.00005 -0.00007 -0.00046 0.00004 -0.00030 0.00021 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00005 0.00000 -0.00003 0.00409 -0.00027 -0.00040 0.00033 -0.00031 0.00048 0.00008 -0.00091 0.00060 -0.00050 -0.00001 0.00030 -0.00022 0.00004 0.00023 -0.00043 -0.00011 0.00045 -0.00011 -0.00002 0.00008 0.00058 -0.00001 0.00004 -0.00003 -0.00018 0.00026 -0.00005 -0.00008 0.00010 -0.00002 0.00018 -0.00029 0.00013 0.00023 -0.00011 -0.00011 -0.00107 -0.00171 -0.00113 0.00230 0.00205 -0.00117 -0.00018 0.00063 -0.00044 -0.00027 0.00013 0.00013 0.00032 -0.00022 -0.00010 -0.00051 -0.00027 0.00083 0.00296 0.00141 -0.00542 0.00239 0.00045 -0.00056 0.00097 -0.00003 -0.00056 0.00102 -0.00106 0.00052 -0.00009 -0.00105 0.00044 -0.00052 -0.00270 -0.00142 -0.00171 -0.00043 0.00177 0.00312 0.00099 0.00076 0.00210 -0.00003 0.00062 0.00090 -0.00087 -0.00059 -0.00106 -0.00064 -0.00011 0.00031 0.00549 -0.00259 0.00422 -0.00385 0.00026 0.00027 -0.00003 -0.00002 0.00071 0.00071 0.00029 0.00029 0.00531 -0.00038 -0.00019 0.00014 -0.00018 0.00020 0.00015 -0.00153 0.00047 -0.00048 -0.00005 -0.00003 -0.00026 -0.00010 0.00011 -0.00047 -0.00010 0.00014 -0.00015 -0.00008 0.00006 0.00054 -0.00006 0.00008 -0.00003 -0.00015 0.00044 -0.00027 -0.00007 0.00019 -0.00012 0.00022 -0.00015 -0.00005 0.00028 -0.00028 0.00001 -0.00102 -0.00245 -0.00189 0.00251 0.00233 -0.00039 -0.00011 0.00071 -0.00059 -0.00026 -0.00009 0.00035 0.00031 -0.00043 0.00012 -0.00053 -0.00046 0.00102 0.00274 0.00139 -0.00502 0.00230 0.00032 -0.00028 0.00072 0.00013 -0.00047 0.00091 -0.00085 0.00053 -0.00002 -0.00087 0.00039 -0.00046 -0.00240 -0.00128 -0.00181 -0.00069 0.00258 0.00469 0.00103 0.00197 0.00408 0.00043 0.00047 0.00072 -0.00084 -0.00058 -0.00101 -0.00060 -0.00017 0.00023 0.00502 -0.00255 0.00392 -0.00365 0.00023 0.00027 -0.00004 0.00000 0.00070 0.00066 0.00030 0.00026 4.26454 2.63006 2.54508 2.73398 2.74435 2.70607 2.65201 2.82647 2.70509 2.64191 2.06923 2.69944 2.07019 2.07534 2.07581 2.63854 2.06769 2.70291 2.07009 2.06973 2.07193 2.04718 2.05352 2.16091 2.06875 2.05987 2.13382 2.08904 2.14733 2.04892 2.08694 2.10616 2.09442 2.08239 2.09716 2.10271 2.08331 1.96931 1.79337 1.79500 1.96395 1.99392 1.93132 2.10297 2.04778 2.13242 2.10540 2.09077 2.08701 2.09606 2.09777 2.08934 2.16120 2.02833 2.09366 0.00234 -3.14055 0.00419 -3.13797 0.01687 -3.09218 -3.12185 0.05229 -0.01295 3.12997 3.12593 -0.01434 -3.13290 0.03135 0.01159 -3.10735 -0.01127 3.13146 3.09864 -0.04182 -1.43716 2.82639 0.60507 1.73751 -0.28213 -2.50345 -3.13341 0.00515 0.00693 -3.13769 -0.00130 -3.13691 3.11778 -0.01782 0.00044 -3.14056 3.14091 -0.00009 0.00352 3.13982 -3.13490 0.00141 -0.00647 3.14038 3.12914 -0.00719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000472 0.000115 0.007201 0.001626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.651106e-06 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 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 8 5 12 4 5 6 7 8 9 10 13 12 14 15 16 11 17 11 18 19 20 2.2539 1.392 1.3469 1.4467 1.4523 1.4319 1.4033 1.4965 1.4312 1.3983 1.095 1.4285 1.0956 1.0983 1.0984 1.3965 1.0942 1.4302 1.0955 1.0953 1.0964 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 4 5 3 3 7 2 2 3 3 3 10 4 4 12 1 1 1 4 4 15 5 5 11 6 6 11 9 9 10 2 2 7 2 3 3 3 4 4 4 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 12 5 6 6 7 8 8 3 9 9 10 13 13 12 14 14 4 15 16 15 16 16 11 17 17 11 18 18 10 19 19 7 20 20 117.2634 117.6614 123.8061 118.5323 118.0307 122.2339 119.7084 123.0369 117.3832 119.5799 120.6616 120.0101 119.3148 120.1425 120.4929 119.3646 112.8913 102.893 102.9538 112.3823 114.1093 110.6788 120.4979 117.2889 122.2129 120.6453 119.7973 119.5567 120.0776 120.2181 119.7036 123.8577 116.241 119.8998 -DE/DX = 0.0002|-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 = 0.0|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 12 12 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 3 7 7 7 2 2 3 3 3 3 13 13 4 4 14 14 5 5 17 17 6 6 18 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 5 5 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 3 9 7 20 7 8 7 8 2 9 2 9 10 13 10 13 12 14 12 14 1 15 16 1 15 16 11 17 11 17 11 18 11 18 2 20 2 20 10 19 10 19 9 19 9 -0.0228 -180.0196 0.5275 -179.9244 0.9481 -177.1531 -178.9102 2.9886 -0.7147 179.282 179.1513 -0.852 -179.501 1.8458 0.6418 -178.0114 -0.5081 179.4928 177.6427 -2.3564 -82.4908 161.6716 34.609 99.4389 -16.3986 -143.4613 -179.5581 0.2539 0.445 -179.743 -0.0171 -179.697 178.6454 -1.0345 -0.2626 -179.7951 179.7365 0.204 0.1884 179.8831 -179.6141 0.0806 -0.4109 179.8928 179.2697 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.0181699999999 AuxInfo=1/0/N:10,11,6,9,7,12,8,4,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:20IN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s4;s1s4;s5;s6;s9s10;s2s7;s6;s7;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.480677 0.000000 3.733415 2.468198 0.000000 3.007786 2.841076 1.440279 0.000000 4.938982 1.392739 1.425204 2.452654 0.000000 3.858571 3.746917 1.428964 2.532351 2.451137 0.000000 3.816575 2.429110 2.429765 1.379651 2.772497 3.764274 0.000000 2.158333 4.323962 2.543916 1.483407 3.825257 3.001758 2.480896 0.000000 5.974905 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3.958751 3.776475 1.431886 2.539346 2.479164 0.000000 4.005487 2.449213 2.443412 1.403304 2.780891 3.784634 0.000000 2.253884 4.380170 2.577198 1.496514 3.877002 3.043193 2.508055 0.000000 6.145406 2.412173 2.491962 3.793691 1.431223 2.842887 4.211982 5.066844 0.000000 5.195095 4.230297 2.459189 3.805937 2.839661 1.398289 4.900239 4.440631 2.449047 0.000000 6.176803 3.698574 2.857528 4.302763 2.455062 2.457557 5.076438 5.292267 1.396501 1.430243 0.000000 5.204757 1.346900 2.800821 2.454204 2.338671 4.229138 1.428500 3.823205 3.633979 5.028443 4.792606 0.000000 3.389600 4.683317 2.194944 2.796235 3.477341 1.095017 4.182009 2.716850 3.937505 2.157221 3.445106 4.915539 0.000000 4.088014 3.417069 3.449364 2.174868 3.875111 4.701812 1.095638 2.724620 5.305749 5.902995 6.158741 2.185404 4.930267 0.000000 2.718616 4.874702 3.479170 2.167363 4.630463 4.098690 2.637247 1.098274 5.918375 5.488498 6.271271 4.052705 3.779320 2.409142 0.000000 2.719640 4.938051 2.804319 2.188373 4.203360 2.806291 3.380459 1.098414 5.201407 4.142561 5.180006 4.581779 2.219424 3.694621 1.806853 0.000000 7.097244 2.586591 3.466854 4.643027 2.163740 3.936621 4.803727 6.007204 1.094231 3.457186 2.185569 3.928687 5.031326 5.866815 6.787037 6.212601 0.000000 5.624752 5.325412 3.450679 4.697713 3.935103 2.162833 5.887139 5.092145 3.435594 1.095523 2.188969 6.104525 2.478883 6.847031 6.156311 4.623944 4.360848 0.000000 7.160642 4.576368 3.952721 5.398048 3.449904 3.443022 6.142894 6.362821 2.165536 2.190376 1.095295 5.760491 4.338613 7.230988 7.352439 6.193553 2.531140 2.513391 0.000000 6.012704 2.078955 3.897159 3.444370 3.321005 5.324825 2.191826 4.698009 4.489876 6.087351 5.742506 1.096383 6.002098 2.512298 4.740034 5.519520 4.578823 7.171449 6.651799 0.000000 1.1208102 0.3304742 0.2704223 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 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 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= 3828 NPrTT= 19371 LenC2= 3711 LenP2D= 13418. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.54D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -451.309160893490 -451.353570490785 -0.044409597295 -451.433508994644 -0.079938503859 -451.437687233426 -0.004178238782 -451.442516461776 -0.004829228350 -451.443316046733 -0.000799584956 -451.443347373846 -0.000031327113 -451.443355575523 -0.000008201677 -451.443356056696 -0.000000481173 -451.443356098752 -0.000000042056 -451.443356099741 -0.000000000989 -451.443356100574 -0.000000000832 -451.443356100601 -0.000000000027 -451.443356100613 -0.000000000012 -451.443356101 14 4.415942814591e+02 -2.252760495311e+03 7.550266315021e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074839. IVT= 76541 IEndB= 76541 NGot= 939524096 MDV= 894763225 LenX= 894763225 LenY= 894744015 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.24798886e-01 -4.30336823e-01 -6.55094730e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009384078 -0.011956413 0.014792071 -0.016585883 0.001323746 0.003126100 0.003803682 -0.006077347 -0.001250004 -0.004507054 -0.008922577 -0.005107073 -0.007452376 0.013893364 0.003332097 0.018436381 0.001184263 -0.003756130 -0.001055434 0.016646834 0.002736198 0.002920135 -0.000805841 -0.020733828 0.007895562 0.018369298 0.001233418 -0.015616914 -0.005551698 0.001819641 -0.009232358 -0.016534470 -0.000889382 0.012494353 0.003045364 -0.001418362 0.000486081 -0.003408451 -0.000132075 0.005175809 0.000238941 -0.001223084 -0.001619842 0.001009608 0.003876557 0.000389740 0.000144282 0.003238782 0.000248997 0.002111985 0.000265892 -0.000319033 -0.004305381 -0.000521556 -0.003834111 0.000030775 0.000694679 -0.001011812 -0.000436281 -0.000083943 0.020733828 0.007714546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -451.448464293456 -451.448617405354 -0.000153111898 -451.448591759536 0.000025645818 -451.448622581630 -0.000030822095 -451.448623522222 -0.000000940592 -451.448623690461 -0.000000168238 -451.448623698246 -0.000000007785 -451.448623700134 -0.000000001888 -451.448623700192 -0.000000000058 -451.448623700214 -0.000000000021 -451.448623700204 0.000000000009 -451.448623700 11 4.411906782569e+02 -2.239180865044e+03 7.484435267149e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074839. IVT= 76541 IEndB= 76541 NGot= 939524096 MDV= 894763225 LenX= 894763225 LenY= 894744015 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= 9453 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 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 -14.008097 -9.962886 -9.952104 -9.951156 -9.947202 -9.937457 -9.929177 -9.923112 -9.922289 -9.921481 -9.915916 -0.875364 -0.786557 -0.766771 -0.695494 -0.689903 -0.676770 -0.612240 -0.583124 -0.581580 -0.536512 -0.484161 -0.483094 -0.458791 -0.428098 -0.403584 -0.396912 -0.393378 -0.385314 -0.375088 -0.367956 -0.344711 -0.324376 -0.318099 -0.315197 -0.274855 -0.242501 -0.233651 -0.231530 -0.218995 -0.212782 -0.114409 -0.071228 -0.060525 -0.022148 0.022130 0.032152 0.041841 0.049114 0.096509 0.099867 0.110022 0.120561 0.127335 0.132538 0.138182 0.144357 0.152686 0.161323 0.183813 0.200398 0.203482 0.227051 0.239795 0.244338 0.253304 0.267020 0.278097 0.288447 0.298018 0.309525 0.319151 0.332744 0.336122 0.343079 0.349579 0.355270 0.360594 0.366554 0.379527 0.390008 0.392091 0.396564 0.407270 0.416150 0.432258 0.439496 0.460561 0.471062 0.512915 0.522605 0.541794 0.568190 0.580806 0.602556 0.614958 0.624571 0.653546 0.663161 0.685867 0.719544 0.745061 0.758443 0.764172 0.784468 0.845037 0.858403 0.918765 0.931798 0.951504 0.960467 0.981632 0.991597 1.011394 1.077591 1.108037 1.127226 1.151308 1.162278 1.173871 1.240423 1.310386 1.352843 1.444403 1.481398 12.252822 22.268556 22.464145 22.517125 22.562644 22.579537 22.604499 22.652369 22.674516 22.726972 22.764991 31.536326 22.045904 15.957595 15.953768 15.955188 15.955174 15.953129 15.953933 15.955323 15.954475 15.955814 15.954190 1.805868 1.588208 1.515255 1.616077 1.514911 1.417757 0.966091 1.540775 1.409678 1.418732 1.413278 1.316750 1.196845 1.155011 1.278844 1.276983 1.400750 1.052504 1.339449 1.261420 0.962801 1.409154 1.487988 1.090187 1.110577 1.147797 0.607830 0.616500 1.217392 1.865433 1.349218 1.315795 1.459210 1.547801 1.253301 0.316529 0.619964 0.514372 1.098511 1.232184 1.152431 1.826248 1.199892 1.263410 1.270511 1.211724 1.300242 1.191428 1.334140 1.088857 1.294139 1.293266 1.181933 1.121321 1.322431 1.340712 1.613207 1.345694 1.533813 1.651781 1.767430 1.914334 1.481945 1.933093 1.462591 2.048364 1.699588 1.574101 1.870506 1.720653 1.844996 1.924052 1.918943 1.514718 2.030473 2.457905 1.872604 1.597661 1.657729 2.271808 2.862798 2.397193 2.091634 2.145226 2.704161 2.984839 2.237430 2.006149 2.594327 1.844181 2.341059 1.683591 1.549784 1.597979 2.192156 2.694581 2.869219 2.736908 2.726873 2.743216 2.909532 2.901046 2.792706 2.664525 2.622558 2.896601 2.836175 2.550986 2.850290 2.582659 2.781616 2.975353 3.057001 3.708628 2.773943 57.397761 57.407631 57.405444 57.401450 57.392585 57.401438 57.399737 57.397632 57.389019 57.378871 80.068603 4.411906782569D+02 PT506.200S 2018-02-28T16:51:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I N C C C C C C C C C C H H H H H H H H 0.087076 -0.012072 0.276995 0.470185 -0.052277 -0.357805 -0.303558 -1.017901 -0.308257 -0.264369 -0.214602 -0.380089 0.245548 0.237607 0.312927 0.301464 0.265733 0.235061 0.237313 0.241022 0.00000 -9.93746 -9.92918 -9.92311 -9.92229 -9.92148 -9.91592 -0.87536 -0.78656 -0.76677 -0.69549 -0.68990 -0.67677 -0.61224 -0.58312 -0.58158 -0.53651 -0.48416 -0.48309 -0.45879 -0.42810 -0.40358 -0.39691 -0.39338 -0.38531 -0.37509 -0.36796 -0.34471 -0.32438 -0.31810 -0.31520 -0.27486 -0.24250 -0.23365 -0.23153 -0.21899 -0.21278 -0.11441 -0.07123 -0.06052 -0.02215 0.02213 0.03215 0.04184 0.04911 0.09651 0.09987 0.11002 0.12056 0.12734 0.13254 0.13818 0.14436 0.15269 0.16132 0.18381 0.20040 0.20348 0.22705 0.23980 0.24434 0.25330 0.26702 0.27810 0.28845 0.29802 0.30952 0.31915 0.33274 0.33612 0.34308 0.34958 0.35527 0.36059 0.36655 0.37953 0.39001 0.39209 0.39656 0.40727 0.41615 0.43226 0.43950 0.46056 0.47106 0.51291 0.52261 0.54179 0.56819 0.58081 0.60256 0.61496 0.62457 0.65355 0.66316 0.68587 0.71954 0.74506 0.75844 0.76417 0.78447 0.84504 0.85840 0.91876 0.93180 0.95150 0.96047 0.98163 0.99160 1.01139 1.07759 1.10804 1.12723 1.15131 1.16228 1.17387 1.24042 1.31039 1.35284 1.44440 1.48140 12.25282 22.26856 22.46415 22.51712 22.56264 22.57954 22.60450 22.65237 22.67452 22.72697 22.76499 31.53633 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 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 -14.00810 -9.96289 -9.95210 -9.95116 -9.94720 -9.93746 -9.92918 -9.92311 -9.92229 -9.92148 -9.91592 -0.87536 -0.78656 -0.76677 -0.69549 -0.68990 -0.67677 -0.61224 -0.58312 -0.58158 -0.53651 -0.48416 -0.48309 -0.45879 -0.42810 -0.40358 -0.39691 -0.39338 -0.38531 -0.37509 -0.36796 -0.34471 -0.32438 -0.31810 -0.31520 -0.27486 -0.24250 -0.23365 -0.23153 -0.21899 -0.21278 -0.11441 -0.07123 -0.06052 -0.02215 0.02213 0.03215 0.04184 0.04911 0.09651 0.09987 0.11002 0.12056 0.12734 0.13254 0.13818 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 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 1.03839 0.95518 1.01514 0.96352 0.84032 0.79471 0.71867 0.53885 0.03715 0.03672 0.02421 1.15981 0.83023 0.89259 0.76512 1.04132 1.03296 0.83222 0.07435 0.11215 0.28046 1.17434 0.81378 0.75268 0.47545 0.90577 0.91940 0.78400 -0.12114 -0.17523 0.18937 1.17441 0.81394 0.75984 0.35668 0.89913 0.91099 0.76835 -0.21781 -0.11677 0.18689 1.17439 0.81383 0.76427 0.40667 0.93240 0.86089 0.78307 -0.01823 0.11533 0.21454 1.17436 0.81400 0.75192 0.56336 0.93043 0.91941 0.76799 0.09216 0.09939 0.24940 1.17439 0.81402 0.75433 0.55044 0.93609 0.91433 0.76457 0.17243 -0.01947 0.23826 1.17441 0.81415 0.71573 0.92673 0.91813 0.89328 0.79596 0.24584 0.25077 0.22558 1.17441 0.81401 0.75735 0.54426 0.91417 0.94134 0.75029 0.11784 0.06488 0.22371 1.17442 0.81410 0.75595 0.54130 0.91500 0.93545 0.75064 0.00386 0.13428 0.22969 1.17442 0.81414 0.75646 0.53804 0.93678 0.91246 0.75331 0.13205 -0.03068 0.23411 1.17443 0.81414 0.77018 0.49712 0.87083 0.95833 0.75274 0.14282 0.17131 0.21767 0.51602 0.23906 0.51320 0.25539 0.50955 0.18676 0.50913 0.19005 0.51133 0.22469 0.51536 0.25232 0.51502 0.24981 0.51597 0.24101 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I N C C C C C C C C C C H H H H H H H H 0.037154 -0.021209 0.281571 0.464345 -0.047154 -0.362426 -0.299368 -0.960573 -0.302271 -0.254696 -0.221104 -0.369572 0.244912 0.231406 0.303693 0.300817 0.263977 0.232312 0.235168 0.243016 0.00000 2.06249540e-02 -3.19535699e-01 -6.94081573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0524 -0.8122 -1.7642 1.9429 -79.0057 -83.7813 -86.9042 9.5786 -4.9130 1.4395 4.2247 -0.5510 -3.6738 9.5786 -4.9130 1.4395 -178.4017 95.1069 -36.9588 -45.6766 43.7202 -18.7183 -38.4106 28.5848 -15.8355 0.3377 -2414.9838 -1420.4163 -279.8219 380.1298 -160.7617 388.1287 85.6227 -102.3786 78.9984 -645.3192 -453.5278 -285.8844 19.6215 -24.0483 75.5472 0 -451.4486237 4.449E-9 2.44E-4 3.1409894,-0.4096225,-2.7313669,7.1214553,-3.6526714,1.0702516 C01 [X(C10H8I1N1)] 0.020625 -0.3195357 -0.6940816 @ 0.000170751 -0.000211286 0.000377357 0.000392525 -0.000194698 0.000153148 -0.000113489 0.000313243 0.000111011 0.000350249 -0.000234368 0.000010177 0.000300653 -0.000000052 -0.000172545 -0.000434982 -0.000243359 0.000119722 0.000087208 -0.000202389 0.000126184 -0.000687565 0.000879584 -0.000385361 -0.000340383 -0.000170667 0.000054172 0.000372215 -0.000221284 -0.000117650 0.000049209 0.000415216 0.000066534 -0.000342600 0.000227051 -0.000333127 0.000021281 0.000038666 -0.000020033 -0.000090867 -0.000012206 0.000033832 0.000129923 -0.000246393 -0.000036607 0.000209111 -0.000115165 -0.000101928 -0.000043277 -0.000092505 0.000000125 0.000011907 0.000041650 -0.000001939 0.000019782 -0.000010187 0.000010841 -0.000061651 0.000039148 0.000106086 261.0181699999999 AuxInfo=1/0/N:10,11,6,9,7,12,8,4,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:20IN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s4;s1s4;s5;s6;s9s10;s2s7;s6;s7;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000269204 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8IN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.0181699999999 0 1 AuxInfo=1/0/N:10,11,6,9,7,12,8,4,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:20IN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s4;s1s4;s5;s6;s9s10;s2s7;s6;s7;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1737.inp" -scrdir="/scratch/" chk=000269204-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 000269204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 14.0030740 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 5 2 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| 0.000984 0.000252 0.034392 0.008620 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.055591e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 598.0980582399 137 315 137 41 41 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 0 261.0181699999999 AuxInfo=1/0/N:10,11,6,9,7,12,8,4,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:20IN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s4;s1s4;s5;s6;s9s10;s2s7;s6;s7;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.696908 0.000000 3.877486 2.500234 0.000000 3.153349 2.885143 1.446684 0.000000 5.126954 1.391969 1.452344 2.480531 0.000000 3.958750 3.776475 1.431886 2.539346 2.479163 0.000000 4.005487 2.449213 2.443412 1.403304 2.780890 3.784634 0.000000 2.253884 4.380169 2.577198 1.496514 3.877001 3.043192 2.508055 0.000000 6.145406 2.412173 2.491962 3.793691 1.431223 2.842886 4.211982 5.066843 0.000000 5.195096 4.230297 2.459189 3.805937 2.839661 1.398290 4.900240 4.440630 2.449047 0.000000 6.176802 3.698574 2.857528 4.302762 2.455061 2.457556 5.076437 5.292266 1.396501 1.430243 0.000000 5.204756 1.346899 2.800821 2.454204 2.338671 4.229137 1.428499 3.823205 3.633979 5.028443 4.792605 0.000000 3.389600 4.683317 2.194944 2.796235 3.477341 1.095017 4.182009 2.716849 3.937504 2.157221 3.445105 4.915539 0.000000 4.088013 3.417069 3.449364 2.174868 3.875111 4.701811 1.095638 2.724620 5.305749 5.902995 6.158741 2.185405 4.930266 0.000000 2.718615 4.874702 3.479171 2.167364 4.630463 4.098690 2.637248 1.098275 5.918376 5.488499 6.271271 4.052706 3.779320 2.409142 0.000000 2.719640 4.938051 2.804319 2.188373 4.203360 2.806291 3.380459 1.098414 5.201407 4.142562 5.180006 4.581778 2.219424 3.694620 1.806853 0.000000 7.097244 2.586591 3.466855 4.643027 2.163740 3.936621 4.803727 6.007204 1.094231 3.457186 2.185569 3.928686 5.031326 5.866815 6.787038 6.212601 0.000000 5.624752 5.325413 3.450679 4.697713 3.935103 2.162834 5.887140 5.092145 3.435594 1.095523 2.188969 6.104525 2.478883 6.847031 6.156312 4.623944 4.360848 0.000000 7.160642 4.576369 3.952720 5.398048 3.449904 3.443022 6.142894 6.362821 2.165536 2.190376 1.095296 5.760491 4.338613 7.230988 7.352439 6.193553 2.531140 2.513391 0.000000 6.012703 2.078955 3.897160 3.444370 3.321005 5.324824 2.191826 4.698009 4.489876 6.087351 5.742506 1.096384 6.002098 2.512298 4.740035 5.519520 4.578823 7.171449 6.651800 0.000000 C10H8IN 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 0 261.0181699999999 AuxInfo=1/0/N:10,11,6,9,7,12,8,4,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:20IN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s4;s1s4;s5;s6;s9s10;s2s7;s6;s7;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.1208103 0.3304742 0.2704223 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= 3828 NPrTT= 19371 LenC2= 3711 LenP2D= 13418. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.54D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 137 137 137 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -451.326366711377 -451.364466736776 -0.038100025399 -451.436690862199 -0.072224125423 -451.440137219724 -0.003446357525 -451.447316866071 -0.007179646347 -451.448543641949 -0.001226775878 -451.448593907323 -0.000050265374 -451.448602506375 -0.000008599052 -451.448603266689 -0.000000760314 -451.448603352039 -0.000000085350 -451.448603353875 -0.000000001835 -451.448603354661 -0.000000000786 -451.448603354684 -0.000000000023 -451.448603354684 0.000000000000 -451.448603355 14 4.411907613461e+02 -2.239181071838e+03 7.484436488978e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075063. IVT= 76765 IEndB= 76765 NGot= 939524096 MDV= 894763001 LenX= 894763001 LenY= 894743791 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523755 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=46004459. 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-15 1.59D-09 XBig12= 5.00D+02 1.48D+01. AX will form 63 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.25D-15 1.59D-09 XBig12= 1.23D+02 2.75D+00. 60 vectors produced by pass 2 Test12= 6.25D-15 1.59D-09 XBig12= 6.40D-01 8.94D-02. 60 vectors produced by pass 3 Test12= 6.25D-15 1.59D-09 XBig12= 2.58D-04 1.72D-03. 47 vectors produced by pass 4 Test12= 6.25D-15 1.59D-09 XBig12= 4.18D-08 1.88D-05. 8 vectors produced by pass 5 Test12= 6.25D-15 1.59D-09 XBig12= 5.77D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 6.25D-15 1.59D-09 XBig12= 1.18D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 300 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.024 -4.603 160.693 -4.993 0.849 74.990 354.693 1.673 362.417 -23.869 -0.579 137.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT777.100S 2018-02-28T16:54:37.000+01:00 -14.00809 -9.96288 -9.95211 -9.95115 -9.94719 -9.93746 -9.92916 -9.92312 -9.92230 -9.92149 -9.91592 -0.87536 -0.78656 -0.76677 -0.69549 -0.68990 -0.67677 -0.61224 -0.58312 -0.58158 -0.53651 -0.48416 -0.48309 -0.45879 -0.42810 -0.40359 -0.39691 -0.39338 -0.38531 -0.37509 -0.36795 -0.34471 -0.32438 -0.31810 -0.31520 -0.27485 -0.24250 -0.23364 -0.23152 -0.21899 -0.21278 -0.11440 -0.07122 -0.06053 -0.02215 0.02211 0.03213 0.04170 0.04908 0.09649 0.09985 0.11002 0.12056 0.12733 0.13253 0.13818 0.14435 0.15269 0.16132 0.18382 0.20039 0.20348 0.22701 0.23974 0.24435 0.25323 0.26703 0.27809 0.28846 0.29802 0.30951 0.31917 0.33274 0.33612 0.34307 0.34959 0.35527 0.36063 0.36653 0.37948 0.39000 0.39204 0.39658 0.40725 0.41610 0.43225 0.43949 0.46053 0.47103 0.51286 0.52261 0.54178 0.56818 0.58082 0.60257 0.61496 0.62458 0.65355 0.66317 0.68586 0.71955 0.74507 0.75846 0.76417 0.78440 0.84499 0.85838 0.91878 0.93181 0.95152 0.96048 0.98164 0.99158 1.01135 1.07759 1.10802 1.12716 1.15129 1.16227 1.17384 1.24042 1.31039 1.35283 1.44439 1.48139 12.25285 22.26855 22.46414 22.51713 22.56263 22.57954 22.60450 22.65237 22.67451 22.72697 22.76499 31.53633 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 I N C C C C C C C C C C H H H H H H H H 0.037132 -0.021180 0.281599 0.464354 -0.047261 -0.362427 -0.299369 -0.960561 -0.302246 -0.254716 -0.221124 -0.369488 0.244902 0.231393 0.303685 0.300816 0.263972 0.232330 0.235178 0.243011 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I N C C C C C C C C C C 0.037132 -0.021180 0.281599 0.464354 -0.047261 -0.117525 -0.067976 -0.356060 -0.038275 -0.022386 0.014054 -0.126476 0.00000 -5.98191730e-02 -2.17850084e-01 7.30172207e-01 1.81023574e+02 -4.60322490e+00 1.60692680e+02 -4.99295601e+00 8.49188919e-01 7.49903743e+01 -7.9547 -6.2259 -0.0005 -0.0002 0.0004 10.7132 44.6738 63.2344 129.9617 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 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