Gaussian 09 GINC-KIMIK2080 CBGUSER 000139826 EM64L-G09RevD.01 15-Jul-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 72.0642 0 1 AuxInfo=1/0/N:6,4,2,5,3,1/CRV:1.3,2.3,4.2,5.3,6.3/rA:14C3CC3C3C2C3HHHHHHHH/rB:s1;s1;s1;s3;s5;s2;s2;s2;s3;s4;s4;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29011.inp" -scrdir="/scratch/" chk=000139826.chk nprocshared=4 mem=3GB #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 000139826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 2 3 3 4 4 5 6 6 2 3 4 7 8 9 5 10 11 12 6 13 14 1.5044 1.4543 1.3436 1.0958 1.0963 1.0959 1.3016 1.0867 1.085 1.0854 1.2986 1.0838 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 7 7 8 1 1 5 1 1 11 5 5 13 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 3 4 4 7 8 9 8 9 9 5 10 10 11 12 12 13 14 14 114.9693 120.7536 124.2771 111.1808 111.634 111.1781 106.8081 109.0296 106.8064 124.7204 117.0139 118.2658 121.4981 121.3466 117.1553 120.5858 120.6197 118.7945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 3 3 5 5 6 6 7 7 -1 -2 180.4711 estimate D2E/DX2|estimate D2E/DX2 179.8166 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3 3 3 4 4 4 2 2 4 4 2 2 3 3 1 1 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 8 9 7 8 9 5 10 5 10 11 12 11 12 13 14 13 14 -60.831 -179.9944 60.8462 119.169 0.0056 -119.1538 -0.0054 179.9941 179.9946 -0.0059 -0.0062 -179.9938 179.9938 0.0062 -0.945 179.013 179.0637 -0.9783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 61 100 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1357 LenP2D= 5240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 2.14D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00706 0.01263 0.01523 0.01988 0.02082 0.02769 0.02942 0.03300 0.03446 0.05308 0.07124 0.07188 0.14383 0.15757 0.15965 0.16001 0.16004 0.16014 0.16035 0.16160 0.21443 0.23064 0.25037 0.32253 0.33979 0.34135 0.34154 0.34859 0.35277 0.35374 0.35429 0.35462 0.38012 0.56434 0.60116 0.67469 RFO step: Lambda=-9.29117444D-07. 1 2 3 0.00307907 0.00000909 0.00000000 0.00000873 0.00000715 0.00000715 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.86713 2.79831 2.58309 2.09073 2.08384 2.09064 2.53080 2.08109 2.06955 2.07263 2.51024 2.07577 2.07544 2.05927 2.13493 2.08898 1.93458 1.94299 1.93419 1.89372 1.86185 1.89398 2.19291 2.02805 2.06222 2.12179 2.12351 2.03789 2.12369 2.12465 2.03485 3.16164 3.13459 -1.03314 3.14039 1.03067 2.10683 -0.00282 -2.11254 -0.00449 3.14048 3.13867 0.00046 -0.00004 -3.13948 3.13991 0.00047 -1.57709 1.57840 1.56104 -1.56666 0.00004 0.00005 -0.00005 -0.00001 0.00002 0.00002 -0.00020 -0.00006 0.00000 0.00002 -0.00021 -0.00005 0.00003 0.00005 -0.00007 0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00008 -0.00009 -0.00001 0.00000 0.00001 0.00002 -0.00007 0.00005 -0.00033 0.00010 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00006 -0.00001 0.00004 -0.00004 0.00003 -0.00005 0.00005 -0.00002 -0.00001 -0.00001 0.00007 0.00007 -0.00024 0.00002 -0.00008 0.00004 -0.00003 0.00004 -0.00042 0.00006 0.00004 0.00001 -0.00027 0.00016 -0.00016 0.00002 0.00021 -0.00023 -0.00042 -0.00042 0.00041 0.00030 -0.00003 0.00019 0.00059 -0.00001 -0.00066 0.00014 -0.00006 -0.00008 -0.00076 0.00106 -0.00030 -0.00230 0.00152 -0.00023 -0.00003 -0.00027 0.00087 0.00106 0.00082 -0.00022 -0.00258 -0.00128 -0.00364 0.00064 -0.00211 0.00175 -0.00100 -0.00018 -0.00076 0.00184 0.00126 0.00044 0.00013 -0.00001 -0.00008 0.00009 -0.00002 0.00016 -0.00021 -0.00005 0.00004 0.00000 -0.00027 0.00022 0.00017 -0.00050 0.00033 0.00035 0.00046 -0.00026 -0.00043 0.00009 -0.00024 -0.00055 0.00040 0.00015 -0.00021 0.00005 0.00015 0.00084 -0.00142 0.00057 -0.00362 0.00015 -0.00058 -0.00059 -0.00042 -0.00102 -0.00102 -0.00086 0.00278 0.00171 0.00321 0.00214 -0.00039 0.00144 -0.00083 0.00100 0.00012 -0.00061 0.00187 0.00114 0.00019 0.00014 -0.00009 -0.00004 0.00005 0.00003 -0.00026 -0.00015 0.00000 0.00006 -0.00027 -0.00011 0.00006 0.00019 -0.00029 0.00010 -0.00007 0.00004 0.00015 -0.00013 0.00006 -0.00005 0.00006 0.00042 -0.00048 -0.00006 -0.00001 0.00008 0.00008 -0.00036 0.00028 -0.00593 0.00166 -0.00081 -0.00062 -0.00069 -0.00016 0.00003 -0.00003 0.00257 -0.00087 0.00194 -0.00151 0.00025 -0.00067 0.00092 0.00000 -0.00004 -0.00136 0.00371 0.00239 2.86732 2.79845 2.58300 2.09069 2.08390 2.09067 2.53054 2.08094 2.06955 2.07269 2.50997 2.07565 2.07550 2.05946 2.13464 2.08909 1.93451 1.94303 1.93434 1.89359 1.86190 1.89393 2.19297 2.02847 2.06174 2.12172 2.12350 2.03796 2.12377 2.12429 2.03512 3.15571 3.13626 -1.03396 3.13976 1.02998 2.10668 -0.00279 -2.11257 -0.00192 3.13961 3.14061 -0.00105 0.00021 -3.14015 3.14082 0.00046 -1.57713 1.57704 1.56475 -1.56427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000073 0.009917 0.003081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.955782e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 2 3 3 4 4 5 6 6 2 3 4 7 8 9 5 10 11 12 6 13 14 1.5172 1.4808 1.3669 1.1064 1.1027 1.1063 1.3392 1.1013 1.0952 1.0968 1.3284 1.0984 1.0983 -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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 7 7 8 1 1 5 1 1 11 5 5 13 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 3 4 4 7 8 9 8 9 9 5 10 10 11 12 12 13 14 14 117.9876 122.3224 119.6899 110.8434 111.3252 110.8208 108.5022 106.6759 108.5171 125.6446 116.1988 118.1563 121.5695 121.668 116.7624 121.6787 121.7333 116.5881 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 A19 3 5 6 7 -1 181.1486 -DE/DX|=|-0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 3 3 3 4 4 4 2 2 4 4 2 2 3 3 1 1 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 7 8 9 7 8 9 5 10 5 10 11 12 11 12 13 14 13 -59.1948 179.9309 59.0532 120.7126 -0.1617 -121.0394 -0.2573 179.9362 179.8328 0.0263 -0.0025 -179.8792 179.9033 0.0267 -90.3604 90.4354 89.4412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,4,2,5,3,1/CRV:1.3,2.3,4.2,5.3,6.3/rA:14C3CC3C3C2C3HHHHHHHH/rB:s1;s1;s1;s3;s5;s2;s2;s2;s3;s4;s4;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 1.504361 0.000000 1.454306 2.495034 0.000000 1.343584 2.476979 2.474100 0.000000 2.442426 2.845915 1.301593 3.670028 0.000000 3.634617 3.660889 2.600131 4.919663 1.298564 0.000000 2.157573 1.095803 2.791099 3.197109 2.832863 3.419683 0.000000 2.163535 1.096252 3.438916 2.599102 3.931832 4.747296 1.759911 0.000000 2.157587 1.095866 2.791198 3.197041 2.832982 3.419956 1.784600 1.759943 0.000000 2.175186 3.479799 1.086660 2.708307 2.052943 3.255107 3.807253 4.320506 3.807368 0.000000 2.122712 2.704839 3.460364 1.085044 4.562499 5.749972 3.458099 2.360218 3.458037 3.789401 0.000000 2.121435 3.477944 2.741075 1.085369 4.038879 5.336006 4.129478 3.683800 4.129462 2.524062 1.852117 0.000000 3.997818 3.593620 3.290016 5.338374 2.071955 1.083764 3.218816 4.604682 3.210623 4.124502 6.024197 5.926250 0.000000 4.513781 4.708979 3.283803 5.727853 2.072113 1.083542 4.463485 5.801884 4.470165 3.658431 6.634555 5.994900 1.865438 0.000000 8.5697550 2.2154759 1.7802885 -9.87347 -0.76550 -0.71378 -0.64735 -0.61950 -0.51034 -0.46224 -0.43011 -0.42299 -0.39645 -0.37673 -0.35796 -0.32668 -0.30738 -0.30691 -0.23477 -0.14190 -0.13951 -0.01166 0.07395 0.09302 0.10840 0.12633 0.13154 0.14341 0.16959 0.18234 0.18451 0.18650 0.21798 0.23446 0.24462 0.25692 0.27962 0.29794 0.31936 0.32389 0.33017 0.35293 0.37806 0.37964 0.41220 0.43618 0.44937 0.46169 0.46219 0.49287 0.56003 0.60130 0.65658 0.70956 0.87729 0.88394 0.90166 0.92003 0.97488 1.00393 1.07709 1.09536 1.16362 1.18172 1.21213 1.22106 1.28159 1.32319 22.28962 22.48596 22.63009 22.66937 22.70936 22.76363 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 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 -9.95928 -9.91800 -9.89829 -9.89600 -9.88568 -9.87347 -0.76550 -0.71378 -0.64735 -0.61950 -0.51034 -0.46224 -0.43011 -0.42299 -0.39645 -0.37673 -0.35796 -0.32668 -0.30738 -0.30691 -0.23477 -0.14190 -0.13951 -0.01166 0.07395 0.09302 0.10840 0.12633 0.13154 0.14341 0.16959 0.18234 0.18451 0.18650 0.21798 0.23446 0.24462 0.25692 0.27962 0.29794 0.31936 0.32389 0.33017 0.35293 0.37806 0.37964 0.41220 0.43618 0.44937 0.46169 0.46219 0.49287 0.56003 0.60130 0.65658 0.70956 0.87729 0.88394 0.90166 0.92003 0.97488 1.00393 1.07709 1.09536 1.16362 1.18172 1.21213 1.22106 1.28159 1.32319 22.28962 22.48596 22.63009 22.66937 22.70936 22.76363 -0.00011 0.60037 -0.00313 0.00021 -0.00117 -0.00403 -0.06944 0.07022 -0.01749 0.02329 0.05783 -0.03960 0.01832 -0.02224 -0.00128 -0.00017 -0.00646 -0.00501 0.00554 -0.00035 -0.00032 -0.01029 0.02121 0.00000 -0.00016 0.00770 0.01287 -0.01381 0.01112 -0.04353 0.01141 0.00692 0.00281 -0.04060 0.01090 0.00226 -0.00015 -0.01622 -0.00456 -0.00018 -0.01298 0.02202 0.00155 -0.00214 0.00182 -0.05549 0.01747 0.03849 -0.00022 0.00123 0.01389 0.07251 -0.03740 -0.02003 0.01444 -0.03401 0.00906 -0.05243 -0.03837 0.01928 -0.05225 -0.08183 0.00011 -0.00421 0.00987 0.05259 -0.01631 -0.01549 0.01689 -0.01893 -0.69440 -1.03884 0.13172 0.23254 0.96678 0.73217 -0.00001 0.43398 -0.00213 0.00021 -0.00074 -0.00272 -0.08723 0.08834 -0.02216 0.02956 0.07379 -0.05080 0.02369 -0.02850 -0.00180 -0.00020 -0.00845 -0.00637 0.00720 -0.00044 -0.00040 -0.01355 0.02795 0.00003 -0.00022 0.00775 0.01585 -0.01859 0.01379 -0.05670 0.01424 0.00601 0.00339 -0.04984 0.01357 0.00364 -0.00023 -0.02263 -0.00559 -0.00023 -0.02040 0.02933 0.00219 -0.00273 0.00248 -0.07600 0.01924 0.04901 -0.00029 0.00207 0.02212 0.10317 -0.06168 -0.03421 0.02689 -0.04930 0.01310 -0.08757 -0.06333 0.03356 -0.08773 -0.13937 0.00019 -0.00719 0.01648 0.09078 -0.02882 -0.02713 0.03174 -0.03315 0.75337 1.13932 -0.14556 -0.25748 -1.07202 -0.81406 -0.00066 0.02013 -0.00075 -0.00068 -0.00051 -0.00112 0.24481 -0.24783 0.06783 -0.08873 -0.21648 0.15508 -0.07375 0.08108 0.00837 0.00060 0.02791 0.01686 -0.02096 0.00115 0.00151 0.04158 -0.08623 -0.00001 0.00062 0.04423 0.00000 0.07623 -0.00716 0.12910 -0.01568 0.08353 0.00054 0.01605 -0.00872 -0.02197 0.00139 0.09964 -0.00144 0.00024 0.16215 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-0.01471 1.89061 0.44859 -0.04240 1.92201 -0.05680 1.53735 -0.13063 1.23995 -0.04021 -0.10454 -0.91028 2.20326 0.27527 -1.56473 -1.66046 2.15966 0.35947 -0.75156 -0.29007 -1.15657 -1.63035 0.90761 -0.00616 -0.96518 -0.79457 -0.68297 -1.11314 0.90448 -1.04739 3.94183 -0.13904 -0.08410 0.06966 0.05016 -0.03767 0.02754 -0.00020 -0.00022 0.00013 -0.00009 -0.00019 -0.00026 0.02102 -0.04039 0.03887 -0.07608 0.12912 -0.01333 0.08327 0.03395 -0.01518 0.00169 -0.21627 -0.02817 0.14657 -0.01031 0.00027 0.01272 -0.02585 -0.00012 0.00002 0.00377 0.03551 -0.08593 -0.02349 0.01702 0.02293 -0.00391 0.00071 -0.01261 0.03861 -0.07399 0.00356 0.15926 0.00728 -0.00019 -0.01287 0.02092 0.00136 -0.11466 -0.00426 0.09847 0.00145 0.02869 -0.00220 -0.01454 -0.13058 -0.02444 0.07326 -0.03654 0.02200 0.09909 0.02157 0.03550 0.17529 0.28438 0.27600 0.04816 -0.00239 -0.21590 -0.24949 0.74168 -0.91738 0.18111 -0.82317 -0.18371 0.01513 0.01287 0.00069 0.00871 0.00791 -0.00856 0.00100 -0.00024 -0.00291 -0.00007 0.00131 0.00180 0.00045 -0.00098 0.02904 -0.03791 0.01505 -0.02534 0.00685 -0.05329 -0.01513 0.00103 -0.16047 -0.04196 0.12946 -0.00923 0.00059 0.01255 -0.02764 -0.00171 -0.00024 -0.15823 -0.28626 -0.82637 -0.25467 0.23257 0.29324 0.23691 0.01444 -0.07183 0.58202 -0.84696 0.03735 1.66645 -0.23289 -0.01203 0.25171 0.88309 0.02297 -1.01488 -0.03460 0.77608 -0.71404 0.36004 -0.02562 -0.10939 -1.05802 1.23143 1.45850 0.72052 2.42614 0.70036 0.40720 0.27518 -0.84055 -0.71567 -0.21394 -0.91483 0.00055 0.59702 0.20583 -1.02528 2.35341 -1.05723 2.49474 1.50562 -0.00431 -0.04575 -0.02537 -0.08823 -0.10374 0.07707 -0.00027 -0.00019 -0.00027 -0.00016 0.00002 -0.00026 0.02278 -0.03688 0.02545 -0.09291 0.08346 -0.05662 0.07285 -0.13978 -0.10725 -0.00143 0.05867 -0.04586 -0.20177 0.01298 -0.00068 -0.00443 0.00902 -0.00018 0.00029 0.00427 -0.06471 -0.01170 0.02684 0.02472 0.00640 0.01274 0.00110 -0.00933 0.12472 0.09964 0.00022 0.06586 -0.07640 0.00323 -0.01308 -0.11694 -0.00395 0.02922 -0.00094 0.00745 0.03595 0.06956 -0.00017 -0.00454 -0.03687 -0.14380 0.09561 -0.04519 -0.09708 0.02060 0.06150 -0.06490 0.24186 0.31478 0.08524 0.10984 -0.00220 -0.22068 -0.08087 0.82991 0.69994 -0.73438 0.04933 0.68439 0.02337 0.00579 -0.00841 -0.00333 0.00463 0.00242 0.00113 -0.00032 0.00323 0.00106 -0.00096 0.00176 0.00073 -0.01570 -0.00397 -0.00842 0.07862 -0.03462 0.05836 -0.00919 -0.04075 -0.00045 0.03428 -0.03948 -0.18312 0.01196 -0.00067 -0.02218 0.04493 -0.00102 -0.00137 -0.28916 -0.21636 -0.69260 -0.25491 0.27573 0.19926 0.12162 0.01184 -0.13897 1.29457 1.42305 -0.00103 0.51783 -0.46763 0.03427 -0.27585 -1.48351 -0.04842 0.64305 0.00713 -0.31011 0.66878 0.09709 0.01151 0.02484 0.28937 -1.27907 -1.27475 -0.85017 -2.61576 -0.20457 -0.25990 -0.05052 -0.56501 -0.85853 -0.89573 -0.35731 0.00570 -0.24666 0.14217 -1.31774 -2.08441 1.79888 -1.06790 -2.33289 -0.10715 0.01857 0.07310 0.04949 -0.03260 -0.09385 -0.00030 -0.00016 -0.00020 -0.00026 -0.00009 -0.00015 0.03033 0.05978 0.08116 -0.01619 -0.08497 -0.06879 0.19751 0.00047 0.17840 0.00025 0.01681 0.02529 -0.03570 0.00140 0.00136 0.06596 -0.13045 -0.00068 -0.00189 -0.05467 0.01418 -0.00956 0.00202 0.01752 -0.03416 -0.03040 0.00394 -0.09463 0.03690 -0.06919 -0.00100 -0.10918 -0.07847 0.00040 -0.03481 0.03453 0.00532 0.02723 -0.00273 0.02269 0.00053 0.10893 -0.00051 -0.01130 -0.10866 -0.09850 0.02117 0.12284 -0.04283 0.19821 0.28685 0.08989 -0.09656 0.16354 -0.07257 0.04653 0.01498 -0.14792 0.94594 0.45659 0.34282 0.99989 0.09975 0.04910 0.02515 -0.00394 -0.00257 0.00522 -0.00037 0.00108 0.00081 -0.00066 0.00084 0.00215 0.00093 0.00032 -0.00390 0.02483 0.02585 0.00173 -0.04446 -0.05532 0.09386 -0.01149 0.07124 -0.00078 -0.02530 0.00434 -0.03923 -0.00007 0.00290 0.10489 -0.20618 -0.00313 -0.00782 -0.86519 0.12790 -0.18308 -0.21188 0.37664 -0.60239 -0.49080 0.04300 -0.96232 0.33490 -0.38415 -0.01738 -0.90212 -1.25337 0.00511 -1.31136 0.96173 0.10876 -0.17712 0.01771 -0.60165 -0.70769 0.05423 0.00881 -0.04445 -0.54875 -1.68585 -1.11856 1.63098 0.57764 0.72850 -0.83429 -0.78491 -0.04762 -0.56749 0.16143 -0.30888 -0.02027 0.03925 -1.51593 -0.76135 -1.34672 -3.21040 0.08321 -0.49310 -0.07460 0.04827 -0.01291 -0.05839 -0.00990 -0.05042 -0.00023 -0.00027 -0.00020 -0.00020 -0.00001 -0.00017 0.02932 0.06153 0.07915 -0.01947 -0.07021 -0.13651 0.01426 0.15671 -0.18378 -0.00069 0.03601 -0.01605 0.03452 -0.00129 -0.00127 -0.06589 0.13025 0.00071 0.00169 -0.06092 0.00579 0.00069 0.04123 0.01449 -0.07133 -0.00789 0.00130 -0.03260 0.01533 -0.10180 0.00059 -0.03813 0.01512 0.00049 0.00989 -0.12407 -0.00597 -0.02972 -0.00326 0.09464 0.13865 0.00669 -0.00166 -0.00295 -0.02327 0.03285 0.11793 0.07239 -0.08071 0.07519 0.27880 0.19701 0.03361 0.12255 -0.19561 0.12087 0.00374 0.01348 1.00250 -0.20507 -0.61681 -0.89201 0.08385 -0.11791 0.02419 0.00088 -0.00661 0.00178 -0.00403 -0.00050 -0.00014 0.00179 0.00091 0.00111 -0.00055 0.00063 0.00292 0.00909 0.03819 -0.01249 -0.03080 -0.06228 0.01494 0.07887 -0.08164 0.00010 0.04862 0.01543 0.04424 -0.00005 -0.00246 -0.10838 0.21360 0.00249 0.00529 -0.81480 -0.29986 -0.04841 0.55934 -0.04549 -0.83758 -0.17799 0.01103 -0.43723 0.09182 -1.11621 0.01223 -0.38959 0.78099 0.00520 1.07865 -1.63650 -0.11626 0.09872 -0.04071 1.00012 1.06509 0.29369 -0.01506 0.00886 0.21898 1.63955 1.27831 -1.49892 -0.66629 -0.82765 -0.75715 -0.23287 0.56302 -0.52041 0.25730 0.09767 0.00206 -0.14423 -1.56783 0.60284 1.71014 2.99045 -0.23582 0.36914 -0.06956 -0.03398 0.05261 0.00497 0.05940 -0.00908 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.17447 0.81405 0.77261 0.26805 0.91360 0.89064 0.76479 -0.09480 -0.26392 0.19350 1.17418 0.81428 0.72499 0.73905 0.93840 0.87745 0.92959 0.26654 0.14558 0.21766 1.17410 0.81417 0.73745 0.47938 0.89821 0.91571 0.91669 0.08200 0.16246 0.29150 1.17432 0.81426 0.74335 0.61697 0.92729 0.93427 0.79192 0.16865 0.29019 0.31636 1.17485 0.81351 0.81495 0.29856 0.96192 0.60046 0.86647 -0.05806 0.01552 0.20142 1.17411 0.81443 0.72843 0.54544 0.90917 0.91898 0.90790 0.13771 0.24723 0.35790 0.51218 0.25782 0.51400 0.25145 0.51146 0.25699 0.50045 0.24105 0.51648 0.25988 0.51798 0.25998 0.49779 0.22874 0.49750 0.23540 0.8177 0.2747 0.0842 0.8667 -34.6528 -32.5724 -41.8042 -0.8119 -0.1019 0.0030 1.6903 3.7707 -5.4610 -0.8119 -0.1019 0.0030 12.2428 -10.2539 0.1367 2.5121 -1.0909 -0.1025 0.0186 0.3250 0.4586 0.6014 -635.2330 -203.2629 -54.6573 -18.5487 -3.1602 3.8810 -0.3887 -0.1570 0.0389 -135.7289 -149.4776 -45.9794 1.5396 0.4481 -2.9430 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,4,2,5,3,1/CRV:1.3,2.3,4.2,5.3,6.3/rA:14C3CC3C3C2C3HHHHHHHH/rB:s1;s1;s1;s3;s5;s2;s2;s2;s3;s4;s4;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 1.517217 0.000000 1.480801 2.569705 0.000000 1.366910 2.527479 2.462993 0.000000 2.509525 2.983869 1.339239 3.716551 0.000000 3.738859 3.856335 2.667450 5.009713 1.328360 0.000000 2.172681 1.106368 2.860820 3.256094 2.958724 3.607302 0.000000 2.175961 1.102723 3.504285 2.652185 4.070403 4.955126 1.792867 0.000000 2.172360 1.106320 2.859443 3.257600 2.953629 3.600040 1.774954 1.792995 0.000000 2.201246 3.549110 1.101267 2.651539 2.097203 3.323522 3.883063 4.368641 3.882451 0.000000 2.152965 2.773543 3.474885 1.095159 4.648435 5.891771 3.544807 2.435484 3.547688 3.746000 0.000000 2.155353 3.534567 2.699340 1.096788 4.038246 5.366600 4.189737 3.747592 4.191615 2.416039 1.866563 0.000000 4.391681 4.409735 3.376242 5.653595 2.122186 1.098449 4.302343 5.477216 3.889705 3.987402 6.509359 6.015566 0.000000 4.392656 4.408381 3.376859 5.655686 2.122595 1.098275 3.894599 5.477043 4.292062 3.989319 6.511004 6.018147 1.868877 0.000000 8.0811138 2.0976548 1.7029395 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1354 LenP2D= 5194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 2.28D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -232.708224215333 -232.798860366648 -0.090636151314 -232.780586371688 0.018273994960 -232.397671281740 0.382915089948 -232.397763704508 -0.000092422768 -232.655043038585 -0.257279334077 -232.782974025367 -0.127930986782 -232.863216978019 -0.080242952652 -232.705017029686 0.158199948333 -232.908492662916 -0.203475633230 -232.888314914697 0.020177748218 -232.918643192849 -0.030328278152 -232.708639180137 0.210004012712 -232.922994005859 -0.214354825722 -232.877840654479 0.045153351380 -232.924086820942 -0.046246166463 -232.917868729780 0.006218091163 -232.924017185546 -0.006148455767 -232.924187974021 -0.000170788475 -232.924215394982 -0.000027420961 -232.924216848749 -0.000001453767 -232.924216924619 -0.000000075869 -232.924216925045 -0.000000000426 -232.924216925049 -0.000000000004 -232.924216925051 -0.000000000003 -232.924216925 25 2.321733500689e+02 -9.457968312403e+02 2.777908088182e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217721. IVT= 36818 IEndB= 36818 NGot= 402653184 MDV= 398334166 LenX= 398334166 LenY= 398327949 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.21693404e-01 1.08073044e-01 3.31288802e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022390229 0.014231946 0.029471212 -0.005957941 0.008060326 0.001162665 -0.060892894 -0.021708172 -0.002802455 -0.023081289 -0.016347210 -0.000130709 0.014288556 0.004161968 0.001946472 0.038471463 0.014970287 0.000118677 0.005475627 0.002423693 0.004340755 -0.004947343 0.001284477 0.000221349 0.006164241 0.001860374 -0.004605183 -0.002294962 -0.012495598 -0.026723231 -0.005040346 0.003241290 -0.004515240 -0.002885707 -0.007329390 0.001554511 0.006326741 0.009820050 -0.028974608 0.011983626 -0.002174042 0.028935785 0.060892894 0.016684875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -233.025934068355 -233.026026241300 -0.000092172945 -233.026025422358 0.000000818941 -233.026026469335 -0.000001046976 -233.026075447923 -0.000048978588 -233.026075475580 -0.000000027657 -233.026075492494 -0.000000016914 -233.026075521875 -0.000000029381 -233.026075525348 -0.000000003473 -233.026075525553 -0.000000000204 -233.026075525562 -0.000000000009 -233.026075525561 0.000000000001 -233.026075526 12 2.316744630474e+02 -9.373656841174e+02 2.739107466442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217721. IVT= 36818 IEndB= 36818 NGot= 402653184 MDV= 398334166 LenX= 398334166 LenY= 398327949 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= 2926 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 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 -9.925583 -9.921606 -9.916061 -9.910640 -9.889294 -9.888126 -0.747883 -0.697839 -0.633107 -0.617511 -0.505371 -0.454324 -0.417148 -0.411449 -0.395844 -0.365868 -0.354267 -0.327196 -0.315412 -0.267800 -0.237282 -0.198259 -0.053461 -0.025544 0.034432 0.099441 0.110127 0.121729 0.134420 0.141199 0.172141 0.178221 0.180808 0.200730 0.221580 0.232576 0.242474 0.247859 0.256968 0.291351 0.300238 0.327596 0.347668 0.349955 0.371416 0.377218 0.384750 0.433112 0.443022 0.444008 0.482142 0.492548 0.534708 0.581632 0.641810 0.693209 0.841394 0.870389 0.885940 0.900619 0.961562 0.994181 1.060119 1.084164 1.163708 1.166501 1.173278 1.200578 1.271414 1.321470 22.294207 22.479863 22.620234 22.647316 22.687719 22.740072 15.953338 15.957848 15.955412 15.956734 15.955987 15.956218 1.544248 1.629724 1.535849 1.437947 1.453114 1.258753 1.218134 1.058182 0.958948 0.932749 1.283885 1.162680 1.241068 1.076231 1.148840 1.161345 1.355632 1.392745 1.425509 1.078329 1.147333 1.081649 1.109385 1.043582 0.705619 0.915726 0.883251 1.142391 1.174922 1.315180 1.062181 1.088247 1.568604 1.881367 1.284236 1.545726 1.457266 1.401859 1.394465 2.554384 1.238128 2.031254 1.793692 1.468956 1.813111 1.310057 2.253026 2.510262 1.883331 1.941477 3.799153 3.048491 3.079142 3.186593 3.258299 3.164050 2.517588 2.582778 2.664685 2.509176 2.698579 2.624597 2.560730 2.714113 57.395651 57.392594 57.395861 57.397770 57.400312 57.401298 2.316744630474D+02 PT387.300S 2017-07-15T04:35:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H 0.567018 -0.827725 -0.471671 -0.777587 0.310402 -0.741298 0.229999 0.234546 0.231559 0.258500 0.223638 0.222044 0.273475 0.267099 0.00000 -9.88813 -0.74788 -0.69784 -0.63311 -0.61751 -0.50537 -0.45432 -0.41715 -0.41145 -0.39584 -0.36587 -0.35427 -0.32720 -0.31541 -0.26780 -0.23728 -0.19826 -0.05346 -0.02554 0.03443 0.09944 0.11013 0.12173 0.13442 0.14120 0.17214 0.17822 0.18081 0.20073 0.22158 0.23258 0.24247 0.24786 0.25697 0.29135 0.30024 0.32760 0.34767 0.34995 0.37142 0.37722 0.38475 0.43311 0.44302 0.44401 0.48214 0.49255 0.53471 0.58163 0.64181 0.69321 0.84139 0.87039 0.88594 0.90062 0.96156 0.99418 1.06012 1.08416 1.16371 1.16650 1.17328 1.20058 1.27141 1.32147 22.29421 22.47986 22.62023 22.64732 22.68772 22.74007 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 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0.00044 0.00056 0.00085 0.00149 0.00036 0.00032 -0.00179 0.01522 -0.02686 0.01313 -0.03750 0.05630 0.05921 0.00553 -0.11841 0.03179 0.01856 0.00216 -0.00050 0.07639 0.00260 -0.10443 0.23481 -0.01578 -0.20110 -0.66904 -0.26725 -0.15425 0.30829 0.01034 -1.13041 -0.16369 -0.01930 -0.60984 -0.62983 -0.02742 -0.48628 -0.26618 -1.07171 0.00911 1.30582 -0.11179 1.08359 -0.08502 0.21725 0.01782 1.50639 -0.10957 -0.28723 -0.03375 0.13330 1.60917 0.23679 -0.06084 -0.00553 0.01274 0.20612 -1.03176 0.10026 -0.46950 0.24628 -0.03386 -0.42162 -0.37962 -0.72246 -0.95052 2.82555 -0.71492 -0.34416 -0.14931 -0.07174 0.01270 0.01198 -0.01886 -0.01973 0.02749 -0.00028 -0.00021 -0.00021 -0.00019 -0.00013 -0.00007 0.02136 0.06571 -0.07837 0.02954 -0.07708 0.10248 0.11927 0.00426 0.20885 -0.04900 0.03146 0.00824 -0.00117 -0.07199 -0.00029 0.08462 -0.09308 -0.00004 0.07531 -0.06201 -0.01138 -0.01116 0.03132 0.00465 -0.08092 0.01215 0.00784 -0.04824 -0.06927 -0.02479 -0.05119 -0.02877 0.01437 0.00475 -0.05912 -0.01993 -0.05284 -0.00800 0.02230 0.00986 -0.09719 -0.03345 -0.11012 -0.03346 0.06770 -0.09365 0.13148 -0.07456 0.00394 0.01437 -0.09939 0.34415 -0.03353 0.19371 -0.12219 0.09579 -0.18028 0.30227 0.58195 0.49707 1.09308 0.46180 0.24214 0.03570 0.02415 -0.00242 -0.00156 0.00037 0.00100 0.00073 0.00043 0.00055 0.00085 0.00149 0.00035 0.00032 -0.00165 0.01512 -0.02668 0.01317 -0.03744 0.05648 0.05971 0.00567 0.11806 -0.03175 0.01872 0.00219 -0.00037 -0.07637 0.00266 0.10436 -0.23470 -0.01671 0.20142 -0.66902 -0.26765 -0.15432 0.30600 0.01011 -1.12790 0.15512 -0.01381 -0.60974 -0.62902 0.04313 -0.48287 -0.25565 1.08049 -0.00422 -1.30428 -0.11288 -1.07030 -0.19104 0.23931 0.04172 -1.50790 -0.10520 -0.29309 0.03146 0.21017 -1.60339 0.22643 -0.05141 -0.01248 0.03042 0.20628 -1.03309 0.09994 -0.46737 0.24781 -0.03233 0.40573 -0.38732 -0.77672 -0.81695 -2.86039 -0.70926 -0.32935 -0.16399 -0.07106 0.01305 0.01160 -0.01913 -0.01971 0.02793 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.17450 0.81410 0.76888 0.32611 0.90839 0.89205 0.74675 -0.10060 -0.24672 0.19085 1.17420 0.81433 0.72360 0.73853 0.93527 0.86796 0.92558 0.24336 0.14652 0.22367 1.17434 0.81411 0.74860 0.52195 0.89889 0.92506 0.81271 0.08091 0.14045 0.26739 1.17442 0.81425 0.74865 0.63404 0.92758 0.92693 0.76210 0.16870 0.26424 0.30346 1.17468 0.81385 0.78365 0.32044 0.95288 0.77101 0.75991 -0.05692 0.12552 0.18354 1.17434 0.81434 0.74151 0.58509 0.90075 0.81453 0.93654 0.14845 0.28259 0.20833 0.50676 0.26349 0.51097 0.26516 0.50679 0.26349 0.50612 0.26818 0.51314 0.26761 0.51316 0.26866 0.50455 0.26317 0.50461 0.26300 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H 0.525688 -0.793032 -0.384410 -0.724362 0.171430 -0.606459 0.229749 0.223868 0.229721 0.225700 0.219255 0.218177 0.232287 0.232389 0.00000 1.06925119e-01 1.45253258e-01 1.43639193e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2718 0.3692 0.0365 0.4599 -33.3943 -35.3442 -38.8018 1.0327 -0.0099 0.3638 2.4524 0.5026 -2.9550 1.0327 -0.0099 0.3638 9.4552 -11.9319 2.7756 -4.9798 4.2063 1.4604 7.9856 0.5897 -0.4582 -1.5417 -659.9990 -213.3290 -58.4638 13.6674 6.7348 4.9726 -7.9268 6.5650 -9.5821 -160.6765 -129.1805 -47.0707 -3.8527 2.5364 2.0242 0 -233.0260755 8.126E-9 8.614E-5 1.8233302,0.3736731,-2.1970033,0.7677766,-0.0073632,0.2704442 C01 [X(C6H8)] 0.1069251 0.1452533 0.0143639 @ -0.000021812 -0.000049745 0.000126364 -0.000010424 0.000034869 -0.000054103 0.000051680 0.000145709 -0.000232551 0.000023332 0.000058869 0.000111315 0.000120675 -0.000301950 0.000050810 -0.000173470 0.000092750 -0.000095151 -0.000016104 -0.000013981 -0.000002257 -0.000015385 0.000008637 -0.000004160 0.000012132 0.000023095 -0.000016444 0.000089968 0.000041859 0.000108455 0.000002416 0.000019921 -0.000049708 0.000004229 -0.000018672 -0.000040939 -0.000044952 0.000005512 0.000039157 -0.000022285 -0.000046873 0.000059212 72.0642 AuxInfo=1/0/N:6,4,2,5,3,1/CRV:1.3,2.3,4.2,5.3,6.3/rA:14C3CC3C3C2C3HHHHHHHH/rB:s1;s1;s1;s3;s5;s2;s2;s2;s3;s4;s4;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000139826 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 72.0642 0 1 AuxInfo=1/0/N:6,4,2,5,3,1/CRV:1.3,2.3,4.2,5.3,6.3/rA:14C3CC3C3C2C3HHHHHHHH/rB:s1;s1;s1;s3;s5;s2;s2;s2;s3;s4;s4;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17320.inp" -scrdir="/scratch/" chk=000139826-Freq.chk nprocshared=4 mem=3GB #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 000139826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000288 0.000088 0.011052 0.004064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.661558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 198.7543950075 76 176 76 22 22 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,4,2,5,3,1/CRV:1.3,2.3,4.2,5.3,6.3/rA:14C3CC3C3C2C3HHHHHHHH/rB:s1;s1;s1;s3;s5;s2;s2;s2;s3;s4;s4;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 1.517218 0.000000 1.480801 2.569705 0.000000 1.366910 2.527479 2.462994 0.000000 2.509525 2.983870 1.339239 3.716552 0.000000 3.738859 3.856335 2.667450 5.009714 1.328359 0.000000 2.172681 1.106368 2.860820 3.256094 2.958724 3.607301 0.000000 2.175962 1.102722 3.504284 2.652185 4.070403 4.955125 1.792867 0.000000 2.172360 1.106319 2.859443 3.257600 2.953630 3.600041 1.774953 1.792994 0.000000 2.201245 3.549110 1.101268 2.651540 2.097203 3.323521 3.883063 4.368640 3.882451 0.000000 2.152965 2.773542 3.474885 1.095159 4.648436 5.891771 3.544807 2.435484 3.547688 3.746000 0.000000 2.155353 3.534567 2.699340 1.096789 4.038247 5.366600 4.189738 3.747593 4.191616 2.416039 1.866564 0.000000 4.391681 4.409736 3.376242 5.653596 2.122187 1.098450 4.302343 5.477216 3.889706 3.987402 6.509360 6.015566 0.000000 4.392656 4.408381 3.376859 5.655687 2.122595 1.098274 3.894599 5.477043 4.292063 3.989319 6.511004 6.018147 1.868877 0.000000 C6H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,4,2,5,3,1/CRV:1.3,2.3,4.2,5.3,6.3/rA:14C3CC3C3C2C3HHHHHHHH/rB:s1;s1;s1;s3;s5;s2;s2;s2;s3;s4;s4;s6;s6;/rC:;;;;;;;;;;;;;; 8.0811140 2.0976545 1.7029394 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= 1378 NPrTT= 6936 LenC2= 1354 LenP2D= 5194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 2.28D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -232.887080786834 -232.934082807086 -0.047002020253 -233.001680124925 -0.067597317838 -232.807406955839 0.194273169085 -233.002822247392 -0.195415291553 -233.025835243141 -0.023012995749 -233.025965654897 -0.000130411756 -233.025980280511 -0.000014625614 -233.025984040908 -0.000003760397 -233.026083832515 -0.000099791606 -233.026083774202 0.000000058313 -233.026083897282 -0.000000123080 -233.026083912486 -0.000000015204 -233.026083915733 -0.000000003247 -233.026083916135 -0.000000000401 -233.026083916137 -0.000000000002 -233.026083916140 -0.000000000003 -233.026083916 17 2.316744411653e+02 -9.373656125393e+02 2.739106924503e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5217849. IVT= 36946 IEndB= 36946 NGot= 402653184 MDV= 398334038 LenX= 398334038 LenY= 398327821 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= 2926 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5199546. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.64D-15 2.22D-09 XBig12= 3.47D+02 1.62D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.64D-15 2.22D-09 XBig12= 5.03D+01 2.27D+00. 42 vectors produced by pass 2 Test12= 2.64D-15 2.22D-09 XBig12= 3.06D-01 1.05D-01. 42 vectors produced by pass 3 Test12= 2.64D-15 2.22D-09 XBig12= 4.14D-05 1.43D-03. 17 vectors produced by pass 4 Test12= 2.64D-15 2.22D-09 XBig12= 5.89D-09 1.48D-05. 2 vectors produced by pass 5 Test12= 2.64D-15 2.22D-09 XBig12= 3.48D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 187 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.700 16.618 55.522 -0.009 -0.006 35.854 258.171 56.223 90.417 -0.041 -0.023 52.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT152.900S 2017-07-15T04:36:38.000+02:00 -9.92558 -9.92161 -9.91606 -9.91064 -9.88930 -9.88812 -0.74789 -0.69784 -0.63311 -0.61751 -0.50537 -0.45432 -0.41715 -0.41145 -0.39584 -0.36587 -0.35427 -0.32720 -0.31541 -0.26780 -0.23728 -0.19826 -0.05346 -0.02554 0.03443 0.09944 0.11012 0.12172 0.13442 0.14120 0.17215 0.17823 0.18081 0.20073 0.22158 0.23258 0.24246 0.24786 0.25697 0.29135 0.30021 0.32760 0.34763 0.34996 0.37141 0.37722 0.38478 0.43312 0.44302 0.44402 0.48213 0.49250 0.53470 0.58165 0.64182 0.69320 0.84140 0.87039 0.88594 0.90062 0.96156 0.99418 1.06012 1.08417 1.16371 1.16650 1.17328 1.20056 1.27139 1.32144 22.29421 22.47986 22.62024 22.64732 22.68772 22.74007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H 0.525794 -0.793056 -0.384514 -0.724406 0.171448 -0.606443 0.229746 0.223867 0.229724 0.225729 0.219260 0.218184 0.232281 0.232388 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C 0.525794 -0.109719 -0.158785 -0.286963 0.171448 -0.141774 0.00000 1.05723088e-01 1.46962841e-01 3.02561618e-04 1.20699941e+02 1.66178770e+01 5.55220014e+01 -9.25170227e-03 -6.12938436e-03 3.58537813e+01 -0.0009 -0.0007 -0.0002 10.4399 14.4443 15.6831 105.6504 139.8486 168.1441 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 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 105.6478 139.8416 168.1341 326.5895 353.5947 401.6824 404.1963 577.2910 597.4406 731.0590 815.3842 878.6307 902.8949 950.7942 962.4355 991.4783 1017.2019 1051.7081 1101.5365 1293.6117 1331.8975 1396.4031 1423.6705 1445.5823 1461.8252 1478.6894 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