Gaussian 09 GINC-KIMIK2021 CBGUSER 000099537 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:9,5,3,8,6,10,7,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:20OO1CC3CC3C3C3CC3HHHHHHHHHH/rB:;;s1s3;s3;s4;s1;s6s7;s7;s2s5;s3;s3;s5;s5;s6;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20562.inp" -scrdir="/scratch/" chk=000099537.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 000099537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 4 7 10 4 5 11 12 6 10 13 14 8 15 8 9 16 17 18 19 20 1.3426 1.3591 1.2263 1.5069 1.5267 1.0972 1.0973 1.3503 1.5098 1.0959 1.096 1.4154 1.0803 1.3755 1.4695 1.0807 1.0944 1.0943 1.0944 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 11 1 1 3 3 3 3 10 10 13 4 4 8 1 1 8 6 6 7 7 7 7 17 17 18 2 2 5 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 7 5 11 12 11 12 12 3 6 6 10 13 14 13 14 14 8 15 15 8 9 9 7 16 16 17 18 19 18 19 19 5 20 20 105.193 111.5585 109.0567 109.4231 110.0294 110.1896 106.444 114.8308 113.1529 132.0163 112.5949 110.7213 110.4892 107.5936 107.5148 107.7323 104.9716 127.4967 127.5318 110.5629 116.258 133.1791 106.1196 127.4462 126.4342 111.1707 110.5701 110.5632 108.0454 108.0418 108.3451 124.7634 120.36 114.8751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 5 5 11 11 12 12 4 4 4 11 11 11 12 12 12 1 1 3 3 3 3 13 13 14 14 4 4 15 15 1 1 9 9 1 1 1 8 8 8 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 4 4 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 9 9 9 9 9 9 3 6 8 9 1 6 1 6 1 6 10 13 14 10 13 14 10 13 14 8 15 8 15 2 20 2 20 2 20 7 16 7 16 6 16 6 16 17 18 19 17 18 19 179.9966 -0.0026 0.01 179.9966 89.9977 -90.0032 -148.2603 31.7388 -32.1967 147.8024 -179.7396 59.7654 -59.5084 59.0827 -61.4123 179.314 -57.9874 -178.4825 62.2438 -0.0054 -179.9717 179.9956 0.0292 -2.1289 178.323 120.1475 -59.4006 -124.0597 56.3922 0.011 -179.9889 179.9774 -0.0225 -0.0133 179.9866 -179.9968 0.0031 -179.962 -59.9519 60.037 0.0207 120.0308 -119.9803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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= 3240 NPrTT= 16530 LenC2= 3055 LenP2D= 10896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.86D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00328 0.00633 0.01165 0.01427 0.01741 0.02064 0.02268 0.02411 0.03655 0.04106 0.04319 0.04818 0.05085 0.05487 0.07367 0.07570 0.09326 0.09693 0.12892 0.13371 0.15652 0.15885 0.16006 0.16019 0.16026 0.16382 0.20180 0.21606 0.22004 0.22043 0.23095 0.24903 0.28536 0.29948 0.30975 0.32838 0.33524 0.33895 0.34038 0.34080 0.34135 0.34314 0.34317 0.34702 0.35545 0.35929 0.36102 0.37733 0.44325 0.46365 0.51219 0.61832 0.90657 RFO step: Lambda=-7.74480389D-07. 1 2 3 0.00155838 0.00000233 0.00000000 0.00000212 0.00000185 0.00000185 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.68353 2.67872 2.37139 2.82893 2.92268 2.08568 2.09241 2.61641 2.86559 2.09944 2.09751 2.74391 2.05706 2.61733 2.82386 2.05675 2.08345 2.09033 2.09013 2.12027 1.87283 1.96817 1.89934 1.93329 1.91541 1.89342 1.85056 2.03313 1.89921 2.35073 1.98815 1.93942 1.92912 1.88192 1.88590 1.83173 1.87621 2.19543 2.21153 1.89979 2.03462 2.34877 1.87674 2.21165 2.19480 1.91497 1.94932 1.94712 1.88762 1.88760 1.87502 2.17940 2.10279 2.00099 3.12657 -0.00076 -0.00133 -3.13957 1.00935 -2.15124 3.13893 -0.02166 -1.11642 2.00618 -3.10887 1.04460 -0.98177 1.05382 -1.07590 -3.10226 -0.96073 -3.09045 1.16637 0.00244 3.13848 -3.12118 0.01485 -0.01184 3.13071 2.14928 -0.99136 -2.16265 0.97990 -0.00326 3.13987 -3.13923 0.00390 0.00280 -3.14030 3.14018 -0.00292 -3.14028 -1.04735 1.05142 0.00577 2.09870 -2.08572 0.00000 0.00025 -0.00009 0.00001 -0.00002 -0.00002 -0.00003 -0.00034 -0.00016 -0.00001 0.00002 -0.00003 -0.00006 -0.00017 -0.00002 -0.00003 -0.00004 -0.00006 -0.00005 -0.00012 0.00005 0.00008 -0.00005 0.00002 0.00000 -0.00005 0.00000 0.00006 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00012 -0.00012 0.00000 -0.00018 0.00007 0.00010 0.00007 0.00000 -0.00007 0.00007 -0.00004 0.00000 -0.00002 -0.00003 0.00002 -0.00002 -0.00004 0.00005 0.00002 0.00003 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00003 -0.00008 -0.00001 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00010 0.00003 0.00003 -0.00004 -0.00009 -0.00001 -0.00006 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00051 0.00020 0.00004 -0.00025 0.00007 -0.00003 0.00001 -0.00018 -0.00013 0.00003 0.00002 -0.00010 -0.00001 -0.00014 -0.00002 -0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00019 0.00001 -0.00008 0.00010 0.00005 -0.00009 0.00000 -0.00032 -0.00004 0.00034 0.00005 0.00000 -0.00001 0.00004 0.00004 -0.00014 0.00010 -0.00009 0.00000 0.00003 -0.00016 0.00013 0.00010 -0.00009 -0.00001 0.00005 -0.00007 -0.00003 0.00001 0.00003 0.00000 -0.00004 -0.00009 0.00014 0.00060 0.00070 0.00048 0.00018 -0.00257 -0.00268 -0.00255 -0.00266 -0.00254 -0.00265 -0.00055 -0.00064 -0.00046 -0.00050 -0.00059 -0.00041 -0.00048 -0.00057 -0.00039 -0.00154 -0.00058 -0.00144 -0.00048 -0.00029 0.00038 -0.00022 0.00045 -0.00034 0.00033 0.00184 0.00076 0.00087 -0.00022 -0.00141 -0.00034 -0.00103 0.00003 0.00025 0.00025 0.00019 -0.00015 -0.00014 -0.00020 -0.00032 0.00042 -0.00002 0.00012 -0.00017 0.00000 -0.00003 -0.00027 -0.00036 -0.00001 0.00006 -0.00017 -0.00008 -0.00011 -0.00008 -0.00001 -0.00008 -0.00008 -0.00008 -0.00023 0.00013 0.00043 -0.00034 0.00046 -0.00013 -0.00020 -0.00026 0.00046 -0.00006 -0.00040 0.00004 0.00016 -0.00010 0.00017 -0.00009 -0.00021 0.00014 -0.00032 0.00018 -0.00030 0.00017 0.00013 0.00009 0.00012 -0.00021 0.00012 -0.00010 0.00006 -0.00010 -0.00007 0.00008 -0.00002 -0.00012 0.00014 -0.00068 -0.00034 0.00056 0.00009 -0.00010 -0.00055 -0.00022 -0.00067 -0.00048 -0.00092 0.00233 0.00195 0.00216 0.00256 0.00218 0.00240 0.00305 0.00267 0.00289 0.00000 0.00074 0.00041 0.00116 0.00086 0.00073 0.00123 0.00110 0.00103 0.00090 0.00035 -0.00041 -0.00040 -0.00116 -0.00056 0.00019 0.00003 0.00078 -0.00025 -0.00036 -0.00029 -0.00088 -0.00098 -0.00091 0.00019 0.00062 0.00002 -0.00013 -0.00010 -0.00003 -0.00002 -0.00045 -0.00050 0.00002 0.00008 -0.00027 -0.00009 -0.00025 -0.00009 -0.00002 -0.00007 -0.00012 -0.00011 -0.00027 -0.00005 0.00044 -0.00041 0.00056 -0.00008 -0.00029 -0.00026 0.00015 -0.00010 -0.00006 0.00009 0.00016 -0.00011 0.00021 -0.00004 -0.00034 0.00023 -0.00041 0.00018 -0.00027 0.00002 0.00025 0.00019 0.00003 -0.00022 0.00017 -0.00016 0.00003 -0.00009 -0.00004 0.00008 -0.00007 -0.00021 0.00027 -0.00006 0.00036 0.00104 0.00027 -0.00267 -0.00323 -0.00277 -0.00333 -0.00302 -0.00357 0.00178 0.00130 0.00170 0.00206 0.00159 0.00199 0.00257 0.00210 0.00250 -0.00155 0.00015 -0.00102 0.00067 0.00057 0.00111 0.00101 0.00155 0.00069 0.00123 0.00218 0.00034 0.00047 -0.00138 -0.00197 -0.00015 -0.00100 0.00082 -0.00001 -0.00011 -0.00010 -0.00103 -0.00113 -0.00112 2.68372 2.67934 2.37140 2.82880 2.92258 2.08565 2.09239 2.61596 2.86509 2.09946 2.09759 2.74364 2.05697 2.61707 2.82377 2.05673 2.08338 2.09022 2.09002 2.12001 1.87278 1.96861 1.89892 1.93385 1.91533 1.89313 1.85031 2.03328 1.89911 2.35067 1.98825 1.93958 1.92901 1.88214 1.88585 1.83138 1.87644 2.19502 2.21171 1.89952 2.03464 2.34902 1.87693 2.21168 2.19458 1.91515 1.94915 1.94715 1.88753 1.88757 1.87510 2.17934 2.10258 2.00127 3.12651 -0.00040 -0.00029 -3.13930 1.00668 -2.15447 3.13616 -0.02499 -1.11943 2.00261 -3.10709 1.04590 -0.98007 1.05588 -1.07431 -3.10028 -0.95816 -3.08835 1.16887 0.00090 3.13863 -3.12221 0.01553 -0.01127 3.13182 2.15028 -0.98981 -2.16196 0.98113 -0.00107 3.14021 -3.13876 0.00252 0.00083 -3.14045 3.13918 -0.00211 -3.14028 -1.04746 1.05132 0.00474 2.09757 -2.08684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000339 0.000067 0.006287 0.001558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.034670e-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 1 1 2 3 3 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 4 7 10 4 5 11 12 6 10 13 14 8 15 8 9 16 17 18 19 20 1.4201 1.4175 1.2549 1.497 1.5466 1.1037 1.1073 1.3845 1.5164 1.111 1.11 1.452 1.0885 1.385 1.4943 1.0884 1.1025 1.1062 1.106 1.122 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 4 4 4 5 5 11 1 1 3 3 3 3 10 10 13 4 4 8 1 1 8 6 6 7 7 7 7 17 17 18 2 2 5 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 7 5 11 12 11 12 12 3 6 6 10 13 14 13 14 14 8 15 15 8 9 9 7 16 16 17 18 19 18 19 19 5 20 20 107.3051 112.7677 108.824 110.7692 109.7449 108.485 106.0294 116.4895 108.8167 134.6868 113.9128 111.1205 110.5305 107.8263 108.0539 104.9503 107.4988 125.7889 126.7114 108.8498 116.5753 134.5745 107.5292 126.7182 125.7525 109.7198 111.6877 111.562 108.1529 108.1516 107.4305 124.8706 120.481 114.6484 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-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 7 7 4 4 5 5 11 11 12 12 4 4 4 11 11 11 12 12 12 1 1 3 3 3 3 13 13 14 14 4 4 15 15 1 1 9 9 1 1 1 8 8 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 9 9 9 9 9 3 6 8 9 1 6 1 6 1 6 10 13 14 10 13 14 10 13 14 8 15 8 15 2 20 2 20 2 20 7 16 7 16 6 16 6 16 17 18 19 17 18 179.1391 -0.0433 -0.0762 -179.884 57.8315 -123.2571 179.8476 -1.241 -63.9659 114.9455 -178.1252 59.8511 -56.251 60.3793 -61.6444 -177.7466 -55.0459 -177.0697 66.8282 0.14 179.8217 -178.8307 0.851 -0.6785 179.3765 123.1446 -56.8005 -123.9107 56.1442 -0.1867 179.9011 -179.8646 0.2232 0.1605 -179.9262 179.9192 -0.1674 -179.9247 -60.0088 60.2416 0.3307 120.2465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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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 H 1S 2S 12 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|12 H 1S|2S|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 1.13228 0.85932 0.95705 0.86063 1.05705 1.20358 1.21762 0.16078 0.31659 0.43384 1.13252 0.85918 0.97994 0.85195 1.29792 0.94191 1.13812 0.39145 0.34471 0.23877 1.17419 0.81421 0.72215 0.66508 0.86331 0.95323 0.88938 0.10183 0.25077 0.10407 1.17430 0.81397 0.76801 0.29593 0.89513 0.81079 0.87414 -0.14413 -0.02737 0.19954 1.17424 0.81415 0.73468 0.60280 0.87218 0.92543 0.90352 0.05744 0.22409 0.13823 1.17424 0.81419 0.74526 0.49135 0.90220 0.94790 0.83369 0.06217 0.19419 0.25579 1.17433 0.81405 0.77107 0.27576 0.76396 0.93751 0.86602 -0.09951 -0.01161 0.19990 1.17428 0.81420 0.74726 0.48739 0.92653 0.90825 0.82943 0.16417 0.08221 0.27234 1.17412 0.81433 0.72525 0.70117 0.91374 0.91540 0.93988 0.19433 0.20153 0.21894 1.17465 0.81400 0.80148 0.45226 0.93394 0.64964 0.90003 0.11536 0.15811 0.06820 0.51261 0.24452 0.51131 0.24528 0.50979 0.24503 0.51004 0.23930 0.51507 0.22025 0.51576 0.22396 0.51124 0.24972 0.51156 0.25090 0.51132 0.24795 0.52005 0.29898 2.0532 -0.3056 -2.4069 3.1784 -63.8917 -55.7674 -59.9849 1.7468 7.6186 -0.5069 -4.0104 4.1139 -0.1035 1.7468 7.6186 -0.5069 73.7498 -8.8079 3.9680 -1.0181 -0.5597 -34.4898 -7.2404 3.1401 -0.4545 3.9563 -2332.9349 -315.2261 -154.0666 0.1376 110.4257 -21.3277 2.1991 1.9227 1.5819 -394.0947 -391.3681 -80.2126 -3.4789 -5.3700 0.9445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:9,5,3,8,6,10,7,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:20OO1CC3CC3C3C3CC3HHHHHHHHHH/rB:;;s1s3;s3;s4;s1;s6s7;s7;s2s5;s3;s3;s5;s5;s6;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.088362 0.000000 2.480729 2.886497 0.000000 1.420064 4.371592 1.497007 0.000000 3.027579 2.459692 1.546616 2.534773 0.000000 2.280760 5.485015 2.659534 1.384543 3.736626 0.000000 1.417516 6.435371 3.681055 2.285495 4.316237 2.288693 0.000000 2.279540 6.652516 3.775829 2.287860 4.660687 1.452017 1.385031 0.000000 2.477426 7.524566 4.947876 3.679730 5.364729 3.773765 1.494324 2.656403 0.000000 4.436770 1.254883 2.567647 3.893975 1.516403 5.075333 5.780499 6.112289 6.788117 0.000000 3.397793 2.851189 1.103695 2.127299 2.182549 2.827509 4.411945 4.181509 5.792419 2.828285 0.000000 2.810324 2.771355 1.107256 2.154672 2.168861 3.331504 4.069467 4.320245 5.202285 2.769167 1.766087 0.000000 3.377872 3.161420 2.205578 2.815048 1.110978 3.737586 4.449431 4.639337 5.522264 2.136639 2.551860 3.103439 0.000000 2.706929 3.167214 2.197297 2.778120 1.109955 4.069810 4.024322 4.685635 4.811733 2.138861 3.106094 2.560142 1.761398 0.000000 3.332643 5.665792 3.079244 2.205595 4.219390 1.088548 3.340760 2.276619 4.804353 5.401075 2.834130 3.785266 4.118853 4.772713 0.000000 3.330879 7.679144 4.806592 3.339830 5.701611 2.276546 2.205551 1.088386 3.075074 7.152698 5.101752 5.355375 5.592278 5.743979 2.753460 0.000000 3.401221 8.486517 5.801055 4.420295 6.302167 4.192449 2.135499 2.838869 1.102515 7.762735 6.545320 6.108689 6.363549 5.823761 5.113168 2.845290 0.000000 2.792608 7.566478 5.199229 4.072739 5.293102 4.345115 2.162933 3.364240 1.106157 6.688869 6.106651 5.529900 5.356412 4.598832 5.387182 3.830747 1.788585 0.000000 2.792281 7.630921 5.190642 4.070341 5.674307 4.341459 2.161291 3.359240 1.106049 6.989777 6.099589 5.210630 6.026206 5.045330 5.381968 3.824536 1.788482 1.783228 0.000000 5.130369 2.064466 3.569451 4.759189 2.231031 5.936877 6.448920 6.876721 7.327503 1.122000 3.871588 3.816762 2.525948 2.524994 6.301427 7.907528 8.317832 7.068047 7.558544 0.000000 3.6063832 0.5829134 0.5246663 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 3240 NPrTT= 16530 LenC2= 3054 LenP2D= 10816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.07D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.436535694601 -460.511267112788 -0.074731418187 -460.588188625215 -0.076921512427 -460.191010421763 0.397178203452 -460.622097686104 -0.431087264341 -460.656010155310 -0.033912469206 -460.657756974131 -0.001746818820 -460.657846083653 -0.000089109522 -460.657850336498 -0.000004252846 -460.657898980844 -0.000048644346 -460.657898899546 0.000000081298 -460.657899142061 -0.000000242515 -460.657899156613 -0.000000014552 -460.657899169731 -0.000000013118 -460.657899170168 -0.000000000437 -460.657899170187 -0.000000000020 -460.657899170196 -0.000000000009 -460.657899170 17 4.592897693223e+02 -2.068198876048e+03 6.518144597244e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27398320. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.07777812e-01 -1.20235751e-01 -9.46955069e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001325881 0.031665784 0.002665233 -0.018515794 -0.000835920 0.037931268 0.011929988 -0.007254911 0.001947634 -0.086450076 -0.011396488 0.016857812 -0.007326358 0.002729735 0.006589731 0.000927982 -0.027297177 -0.003386544 0.049060969 0.000763721 -0.008761401 0.022970735 -0.001466853 -0.004675254 0.007929705 0.004215974 -0.000703320 0.015302310 -0.000429926 -0.027240756 -0.003170966 -0.002886898 0.001470941 -0.001536506 0.003720833 0.002450864 0.002032590 -0.004685182 -0.007552305 0.003713621 0.004706727 -0.006939010 -0.002857601 -0.003518927 0.000713380 0.004600760 -0.001170453 -0.000725237 0.003895812 -0.002429813 -0.000933574 0.000139858 0.007202946 -0.004464229 0.001824124 0.006088587 0.005553858 -0.005797034 0.002278241 -0.010799090 0.086450076 0.016538054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.673522119265 -460.673712159277 -0.000190040012 -460.673712389103 -0.000000229826 -460.673712858220 -0.000000469117 -460.673769904508 -0.000057046288 -460.673769838881 0.000000065627 -460.673770010756 -0.000000171875 -460.673770034324 -0.000000023568 -460.673770043039 -0.000000008714 -460.673770043215 -0.000000000176 -460.673770043230 -0.000000000015 -460.673770043233 -0.000000000003 -460.673770043 12 4.584539540524e+02 -2.048722114722e+03 6.426713547495e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27396419. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.816841 -18.772184 -9.994465 -9.955381 -9.952871 -9.917949 -9.914380 -9.904783 -9.900824 -9.900346 -1.003487 -0.963009 -0.740368 -0.723233 -0.698407 -0.644393 -0.588638 -0.534807 -0.511376 -0.487608 -0.455692 -0.426027 -0.419794 -0.402092 -0.384673 -0.382121 -0.365779 -0.357441 -0.348599 -0.337840 -0.334254 -0.330317 -0.316499 -0.304234 -0.241880 -0.212783 -0.188296 -0.079056 -0.025138 0.031307 0.075462 0.082726 0.094988 0.106154 0.122136 0.132582 0.137360 0.140287 0.146228 0.150899 0.161418 0.173928 0.175072 0.189095 0.197237 0.217441 0.222706 0.240771 0.241757 0.248409 0.267907 0.281613 0.292821 0.319073 0.326128 0.337424 0.348159 0.357882 0.370672 0.375838 0.391298 0.401442 0.410846 0.417515 0.433324 0.449173 0.467348 0.506934 0.515852 0.522716 0.536620 0.612269 0.628846 0.670320 0.676375 0.702653 0.723347 0.739412 0.789490 0.823457 0.833500 0.860173 0.876891 0.917018 0.958053 0.962398 0.978251 1.049125 1.058767 1.072629 1.077489 1.152808 1.180421 1.199466 1.235046 1.288573 1.355683 1.396839 1.608440 1.731735 22.355067 22.410605 22.451839 22.569629 22.605101 22.639785 22.669319 22.739862 41.487458 41.525198 29.115885 29.117645 15.957033 15.957145 15.956267 15.955923 15.956791 15.956064 15.955349 15.955256 2.472471 2.680878 1.513770 1.802847 1.549400 1.514768 1.623680 1.642171 1.554689 1.512839 1.194796 1.014285 1.350657 1.315583 1.323003 1.751116 1.296312 1.454669 1.460577 1.561600 1.593644 1.490966 1.780991 1.788358 1.561977 2.163545 1.374027 2.000988 1.829668 1.508008 1.762192 1.144605 1.179887 1.130667 1.457059 1.116722 1.200807 1.313858 1.681612 1.390327 1.300418 0.954776 1.116170 1.325321 1.346913 1.213741 1.343362 1.344070 1.399979 1.449490 1.352239 1.424186 1.411857 1.821647 1.392179 1.975071 1.702579 1.543066 1.576245 1.609192 1.885095 2.204411 2.081154 1.990701 1.723232 1.845394 2.193133 2.600155 2.328267 2.558228 2.265604 2.424239 2.943764 2.325669 2.216050 2.327086 2.543354 2.572409 2.746129 2.751672 2.738790 2.984280 2.761106 3.055478 3.041175 2.965908 2.944365 2.496438 2.554148 2.596820 2.592966 2.762793 2.602664 2.709749 2.942283 2.883260 2.789987 2.780649 4.927952 5.423119 57.406759 57.407576 57.404207 57.408739 57.396849 57.386893 57.381077 57.386406 105.848286 105.843941 4.584539540524D+02 PT806S 2017-06-28T05:36:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|12 H 1S|2S|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 1.13239 0.85928 0.95461 0.90347 1.02822 1.17380 1.21672 0.21606 0.34604 0.45275 1.13258 0.85914 0.98158 0.86599 1.27020 0.99267 1.09209 0.38250 0.34814 0.27184 1.17421 0.81423 0.72203 0.67007 0.85973 0.93744 0.89838 0.09800 0.22471 0.13178 1.17446 0.81401 0.76934 0.33545 0.89612 0.76770 0.85275 -0.13307 -0.06831 0.20933 1.17428 0.81420 0.73110 0.62298 0.86829 0.91593 0.89695 0.05680 0.19888 0.15939 1.17433 0.81421 0.74672 0.52491 0.88131 0.93871 0.81735 0.05770 0.19762 0.27114 1.17447 0.81409 0.77237 0.31344 0.72617 0.93256 0.85200 -0.08546 -0.03290 0.20243 1.17434 0.81424 0.74805 0.49998 0.91936 0.89725 0.81950 0.17412 0.05961 0.27595 1.17417 0.81437 0.72375 0.71801 0.90723 0.90263 0.93393 0.19774 0.19124 0.22271 1.17471 0.81402 0.80014 0.47114 0.91539 0.69273 0.84521 0.10532 0.15378 0.08328 0.50879 0.24689 0.50657 0.25383 0.50334 0.25330 0.50255 0.24086 0.51225 0.23177 0.51224 0.23414 0.50762 0.25652 0.50635 0.25597 0.50618 0.25258 0.51115 0.31282 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C H H H H H H H H H H -0.283348 -0.196724 -0.530576 0.382224 -0.438793 -0.424004 0.330830 -0.382394 -0.785789 -0.055717 0.244316 0.239607 0.243354 0.256592 0.255986 0.253621 0.235860 0.237682 0.241239 0.176034 0.00000 9.60568420e-01 1.33313286e-01 -8.46698834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4415 0.3388 -2.1521 3.2722 -64.9432 -55.0776 -59.9085 -0.4581 6.7797 -1.4465 -4.9668 4.8988 0.0680 -0.4581 6.7797 -1.4465 93.2945 -2.0662 1.9830 0.2785 11.8878 -32.0213 -9.2285 6.2634 2.4493 1.7638 -2437.0095 -348.0588 -147.5550 -21.4810 103.0473 -6.2154 30.2955 -2.8763 39.1462 -397.8856 -397.8885 -88.0776 2.0705 0.4471 4.2555 0 -460.67377 8.019E-9 1.158E-4 -3.6926838,3.6421521,0.0505318,-0.3405841,5.0405714,-1.0754333 C01 [X(C8H10O2)] 0.9605684 0.1333133 -0.8466988 @ -0.000212510 -0.000077801 0.000021863 0.000037306 0.000020500 -0.000082524 0.000051902 0.000069044 -0.000062646 0.000073335 -0.000340056 -0.000036469 -0.000225263 -0.000079043 0.000077561 -0.000036924 0.000308370 0.000203768 0.000452594 -0.000070939 0.000093773 -0.000225307 0.000063627 -0.000263542 0.000010285 0.000009393 0.000024927 0.000114674 0.000089958 -0.000044212 0.000029193 0.000006022 -0.000001184 -0.000053376 -0.000039373 -0.000025086 0.000012224 0.000027957 0.000000534 0.000011455 0.000011245 -0.000006316 -0.000042242 0.000070620 -0.000006770 -0.000004664 0.000042369 0.000006164 -0.000021770 0.000057189 0.000000415 0.000015163 -0.000053424 0.000037647 0.000004347 -0.000035466 -0.000035731 0.000009576 -0.000080193 0.000097829 128.08440000000002 AuxInfo=1/0/N:9,5,3,8,6,10,7,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:20OO1CC3CC3C3C3CC3HHHHHHHHHH/rB:;;s1s3;s3;s4;s1;s6s7;s7;s2s5;s3;s3;s5;s5;s6;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000099537 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,5,3,8,6,10,7,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:20OO1CC3CC3C3C3CC3HHHHHHHHHH/rB:;;s1s3;s3;s4;s1;s6s7;s7;s2s5;s3;s3;s5;s5;s6;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7906.inp" -scrdir="/scratch/" chk=000099537-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 000099537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 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| 0.000521 0.000127 0.011095 0.003715 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.735980e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 486.9230240819 120 280 120 37 37 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 0 128.08440000000002 AuxInfo=1/0/N:9,5,3,8,6,10,7,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:20OO1CC3CC3C3C3CC3HHHHHHHHHH/rB:;;s1s3;s3;s4;s1;s6s7;s7;s2s5;s3;s3;s5;s5;s6;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.088361 0.000000 2.480728 2.886496 0.000000 1.420065 4.371592 1.497007 0.000000 3.027579 2.459692 1.546616 2.534773 0.000000 2.280760 5.485014 2.659534 1.384543 3.736626 0.000000 1.417517 6.435371 3.681055 2.285496 4.316237 2.288692 0.000000 2.279541 6.652515 3.775828 2.287860 4.660687 1.452017 1.385032 0.000000 2.477427 7.524565 4.947876 3.679731 5.364729 3.773765 1.494324 2.656404 0.000000 4.436771 1.254883 2.567647 3.893975 1.516403 5.075333 5.780499 6.112290 6.788117 0.000000 3.397793 2.851189 1.103695 2.127298 2.182549 2.827509 4.411945 4.181509 5.792418 2.828286 0.000000 2.810324 2.771354 1.107256 2.154672 2.168860 3.331504 4.069467 4.320245 5.202286 2.769167 1.766086 0.000000 3.377872 3.161420 2.205577 2.815047 1.110978 3.737585 4.449431 4.639337 5.522264 2.136640 2.551860 3.103439 0.000000 2.706928 3.167213 2.197297 2.778120 1.109955 4.069809 4.024322 4.685634 4.811733 2.138861 3.106093 2.560141 1.761398 0.000000 3.332644 5.665792 3.079245 2.205595 4.219391 1.088549 3.340761 2.276619 4.804354 5.401076 2.834130 3.785266 4.118853 4.772713 0.000000 3.330879 7.679143 4.806591 3.339830 5.701610 2.276545 2.205551 1.088386 3.075075 7.152699 5.101751 5.355375 5.592277 5.743979 2.753460 0.000000 3.401222 8.486517 5.801055 4.420296 6.302168 4.192450 2.135499 2.838870 1.102515 7.762736 6.545320 6.108690 6.363549 5.823761 5.113168 2.845290 0.000000 2.792608 7.566478 5.199229 4.072739 5.293102 4.345115 2.162933 3.364240 1.106157 6.688870 6.106651 5.529900 5.356411 4.598831 5.387183 3.830748 1.788585 0.000000 2.792281 7.630921 5.190642 4.070342 5.674308 4.341460 2.161292 3.359241 1.106048 6.989778 6.099589 5.210631 6.026206 5.045330 5.381969 3.824537 1.788483 1.783228 0.000000 5.130369 2.064465 3.569451 4.759190 2.231031 5.936877 6.448920 6.876721 7.327503 1.122000 3.871588 3.816762 2.525948 2.524995 6.301428 7.907528 8.317832 7.068048 7.558544 0.000000 C8H10O2 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 0 128.08440000000002 AuxInfo=1/0/N:9,5,3,8,6,10,7,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:20OO1CC3CC3C3C3CC3HHHHHHHHHH/rB:;;s1s3;s3;s4;s1;s6s7;s7;s2s5;s3;s3;s5;s5;s6;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 3.6063824 0.5829134 0.5246663 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= 3240 NPrTT= 16530 LenC2= 3054 LenP2D= 10816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.07D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.466378632227 -460.533031350872 -0.066652718645 -460.596427006355 -0.063395655483 -460.249902651422 0.346524354933 -460.645522407594 -0.395619756172 -460.672913037420 -0.027390629827 -460.673675220250 -0.000762182829 -460.673713424549 -0.000038204299 -460.673718437083 -0.000005012535 -460.673772783642 -0.000054346559 -460.673772607828 0.000000175815 -460.673772889702 -0.000000281875 -460.673772895551 -0.000000005849 -460.673772907943 -0.000000012392 -460.673772908550 -0.000000000607 -460.673772908556 -0.000000000006 -460.673772908561 -0.000000000005 -460.673772909 17 4.584538897410e+02 -2.048721905608e+03 6.426712188770e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27396619. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 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= 7260 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27390721. 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= 7260 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= 4.87D-15 1.59D-09 XBig12= 1.58D+02 8.29D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.87D-15 1.59D-09 XBig12= 5.49D+01 1.63D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 2.31D-01 5.87D-02. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 9.00D-05 1.11D-03. 35 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 1.04D-08 1.02D-05. 3 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 6.56D-13 7.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 278 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.220 -2.970 87.374 5.332 -0.393 60.142 182.647 -6.794 167.405 21.457 0.811 103.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT454.300S 2017-06-28T05:38:18.000+02:00 -18.81685 -18.77218 -9.99447 -9.95538 -9.95287 -9.91795 -9.91438 -9.90478 -9.90083 -9.90035 -1.00349 -0.96301 -0.74037 -0.72323 -0.69841 -0.64439 -0.58864 -0.53481 -0.51138 -0.48761 -0.45569 -0.42603 -0.41980 -0.40210 -0.38467 -0.38212 -0.36578 -0.35744 -0.34860 -0.33784 -0.33426 -0.33032 -0.31650 -0.30424 -0.24188 -0.21278 -0.18829 -0.07906 -0.02514 0.03131 0.07545 0.08274 0.09499 0.10614 0.12214 0.13258 0.13736 0.14028 0.14623 0.15091 0.16142 0.17392 0.17506 0.18910 0.19723 0.21743 0.22270 0.24077 0.24176 0.24840 0.26792 0.28162 0.29280 0.31907 0.32605 0.33742 0.34817 0.35787 0.37065 0.37581 0.39130 0.40145 0.41082 0.41749 0.43327 0.44910 0.46736 0.50694 0.51585 0.52272 0.53661 0.61226 0.62887 0.67032 0.67638 0.70268 0.72336 0.73941 0.78949 0.82345 0.83352 0.86017 0.87689 0.91702 0.95805 0.96240 0.97825 1.04912 1.05877 1.07263 1.07749 1.15281 1.18039 1.19946 1.23503 1.28859 1.35569 1.39685 1.60843 1.73173 22.35507 22.41061 22.45184 22.56963 22.60510 22.63979 22.66932 22.73986 41.48746 41.52519 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 O O C C C C C C C C H H H H H H H H H H -0.283338 -0.196721 -0.530435 0.382040 -0.438906 -0.423852 0.330837 -0.382354 -0.785802 -0.055708 0.244282 0.239576 0.243374 0.256618 0.255968 0.253596 0.235868 0.237687 0.241236 0.176035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.283338 -0.196721 -0.046577 0.382040 0.061086 -0.167884 0.330837 -0.128759 -0.071011 0.120328 0.00000 9.61270269e-01 -3.58097341e-01 7.77724353e-01 1.18220121e+02 -2.97034462e+00 8.73737762e+01 5.33162770e+00 -3.93205198e-01 6.01418705e+01 -4.2378 -0.0004 0.0002 0.0004 2.6655 12.9228 39.9749 54.2462 87.5160 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 39.9272 54.0888 87.5097 124.7023 172.8406 182.6476 209.1267 259.9953 335.9568 397.8306 572.8221 610.1166 632.8471 651.1398 667.0935 769.6144 800.8644 831.1637 855.9258 890.7649 907.4237 930.1352 989.9338 1020.8967 1036.5070 1047.5816 1070.3480 1145.1492 1195.7510 1209.0126 1224.0255 1262.0478 1274.1934 1336.7617 1353.9348 1374.0666 1403.6445 1425.7595 1454.2333 1455.9046 1472.7387 1578.9705 1612.8671 1642.3418 2856.9177 2968.5322 2979.1267 2998.7955 3013.2887 3054.2066 3072.7922 3099.9339 3214.5436 3233.3504 5.5094 2.7250 3.7590 1.1162 1.7416 6.7095 3.2262 2.7362 3.5264 3.0503 5.1989 3.6394 4.0566 4.1922 1.2553 4.0131 1.2207 1.4372 1.4317 3.0294 3.0703 5.5112 1.8904 1.4045 1.5873 1.4568 2.7575 1.4658 3.1934 1.4817 3.7260 1.4077 1.3352 2.3558 1.7525 1.2312 1.2453 1.0872 1.0873 1.0439 1.0892 7.8697 6.4249 7.5273 1.0846 1.0627 1.0377 1.0663 1.0941 1.0983 1.0969 1.0974 1.0940 1.1039 0.0052 0.0047 0.0170 0.0102 0.0307 0.1319 0.0831 0.1090 0.2345 0.2844 1.0051 0.7982 0.9572 1.0472 0.3291 1.4005 0.4613 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