Gaussian 09 GINC-KIMIK2022 CBGUSER 000014925 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.06059999999997 0 1 AuxInfo=1/0/N:8,9,7,11,12,10,3,5,4,6,1,2/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,6.3,8.1,10.1,12.1/rA:20OO1OOO1O1CCCC3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s3s5s8;s4s6s9;s7;s8;s8;s9;s9;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-455.inp" -scrdir="/scratch/" chk=000014925.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 000014925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 18 10 11 19 12 20 11 12 8 9 10 13 11 14 15 12 16 17 1.3549 0.9809 1.226 1.356 0.981 1.3565 0.981 1.2242 1.2241 1.5336 1.534 1.5225 1.099 1.5102 1.0952 1.0971 1.5101 1.0971 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 8 8 8 9 9 10 7 7 7 11 11 14 7 7 7 12 12 16 1 1 2 3 3 5 4 4 6 1 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 18 19 20 9 10 13 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 2 7 7 5 8 8 6 9 9 111.9338 111.9193 111.903 111.4097 111.0479 108.0112 110.8413 108.2889 107.0608 111.0064 112.2589 110.3299 107.1499 108.9285 107.003 111.559 110.2357 111.1271 109.3967 107.9831 106.3745 122.6147 114.3958 122.9895 123.3511 112.7249 123.9113 123.4032 112.6474 123.9461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 20 20 9 9 9 10 10 10 13 13 13 8 8 8 10 10 10 13 13 13 8 8 9 9 13 13 7 7 14 14 15 15 7 7 16 16 17 17 1 1 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 7 5 8 6 9 11 14 15 11 14 15 11 14 15 12 16 17 12 16 17 12 16 17 1 2 1 2 1 2 3 5 3 5 3 5 4 6 4 6 4 6 0.0477 179.9916 -0.4236 -179.1656 -0.1753 -179.5322 179.4768 59.5784 -59.6702 -56.4427 -176.3411 64.4102 60.6659 -59.2325 -178.4811 -59.6279 62.1231 179.8046 176.175 -62.0741 55.6075 59.0169 -179.2322 -61.5506 118.0529 -62.0034 -117.544 62.3997 0.3649 -179.6915 118.4294 -60.3043 -118.6731 62.5931 -3.2467 178.0195 121.7768 -57.576 -0.4581 -179.8109 -115.8315 64.8157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3645 LenP2D= 12884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.47D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00162 0.00430 0.00464 0.00797 0.02254 0.02303 0.02314 0.03581 0.03845 0.04086 0.04214 0.04550 0.04659 0.04899 0.05058 0.05593 0.06041 0.09076 0.09428 0.12900 0.13286 0.14765 0.16001 0.16245 0.17144 0.18525 0.21750 0.22336 0.23116 0.24377 0.24945 0.25146 0.25936 0.26269 0.28972 0.29449 0.30416 0.31822 0.32378 0.33888 0.33982 0.34181 0.34560 0.34636 0.40667 0.50573 0.51165 0.51208 0.51902 0.53795 0.82949 0.91682 0.93588 RFO step: Lambda=-2.25225233D-07. 1 2 3 0.00236406 0.00000408 0.00000000 0.00000379 0.00000245 0.00000245 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.64786 1.88079 2.35938 2.64312 1.88155 2.64490 1.88201 2.36237 2.36303 2.90853 2.92982 2.88631 2.08959 2.86682 2.08884 2.08683 2.86819 2.09078 2.08962 1.91104 1.90682 1.91050 1.96764 1.92529 1.90346 1.90531 1.89273 1.86640 1.95264 1.91571 1.94753 1.87520 1.88977 1.88012 1.96772 1.94800 1.91888 1.89282 1.87638 1.85525 2.13341 1.93425 2.21536 2.13541 1.93549 2.21201 2.13341 1.92875 2.22097 0.03693 -3.12251 0.01033 3.12866 -0.00787 3.12230 2.97858 0.89860 -1.18428 -1.16966 3.03354 0.95066 0.87522 -1.20476 2.99554 -1.19365 0.94187 2.99614 2.94340 -1.20426 0.85001 0.91585 3.05137 -1.17754 2.96935 -0.19113 -1.14265 1.98006 0.90164 -2.25883 2.99124 -0.17488 -1.18821 1.92886 0.83795 -2.32817 3.08436 -0.06938 0.91812 -2.23561 -1.08112 2.04833 -0.00013 0.00000 -0.00003 0.00007 -0.00001 0.00003 -0.00002 -0.00002 -0.00006 0.00009 0.00000 0.00003 -0.00003 -0.00011 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00004 -0.00006 -0.00003 0.00002 0.00004 0.00001 -0.00006 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00006 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00005 0.00000 0.00001 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00013 -0.00002 0.00002 -0.00002 -0.00011 -0.00003 0.00018 -0.00015 0.00004 0.00004 -0.00007 0.00004 -0.00006 -0.00004 -0.00005 0.00004 -0.00005 -0.00018 -0.00011 0.00008 0.00003 -0.00005 0.00002 -0.00008 -0.00002 -0.00006 -0.00012 0.00038 -0.00016 0.00021 -0.00027 0.00009 0.00010 -0.00011 0.00012 -0.00017 -0.00005 -0.00003 0.00018 -0.00020 0.00008 -0.00002 -0.00007 0.00001 -0.00007 0.00006 0.00070 -0.00002 0.00024 0.00003 -0.00025 -0.00039 0.00078 0.00110 0.00128 0.00089 0.00121 0.00139 0.00086 0.00118 0.00136 0.00017 0.00047 0.00040 0.00005 0.00035 0.00028 0.00011 0.00041 0.00034 -0.00003 -0.00077 0.00012 -0.00063 0.00002 -0.00073 -0.00179 -0.00201 -0.00208 -0.00230 -0.00237 -0.00259 -0.00122 -0.00138 -0.00150 -0.00166 -0.00142 -0.00157 -0.00015 -0.00001 -0.00003 0.00014 0.00001 0.00010 -0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00009 -0.00002 -0.00021 0.00004 -0.00006 -0.00009 0.00007 -0.00002 0.00021 -0.00022 -0.00008 0.00011 0.00032 0.00006 -0.00017 -0.00042 0.00009 -0.00011 -0.00029 0.00003 0.00011 -0.00003 0.00031 0.00014 -0.00007 0.00003 -0.00026 0.00017 -0.00002 -0.00007 -0.00022 0.00028 -0.00005 0.00010 -0.00004 0.00002 -0.00009 0.00006 -0.00021 -0.00066 0.00016 0.00033 0.00050 0.00048 0.00012 0.00024 0.00002 0.00020 0.00033 0.00011 0.00053 0.00066 0.00043 0.00006 -0.00022 -0.00027 -0.00030 -0.00058 -0.00063 -0.00008 -0.00037 -0.00041 0.00422 0.00373 0.00445 0.00396 0.00392 0.00343 -0.00132 -0.00114 -0.00167 -0.00149 -0.00126 -0.00108 0.00320 0.00318 0.00338 0.00336 0.00344 0.00342 -0.00017 -0.00002 -0.00004 0.00028 -0.00001 0.00012 -0.00003 -0.00010 -0.00007 0.00021 -0.00017 0.00013 0.00002 -0.00028 0.00009 -0.00012 -0.00013 0.00003 0.00002 0.00016 -0.00040 -0.00019 0.00019 0.00035 0.00001 -0.00015 -0.00050 0.00007 -0.00017 -0.00041 0.00041 -0.00005 0.00018 0.00004 0.00023 0.00003 -0.00008 -0.00014 0.00000 -0.00007 -0.00009 -0.00002 0.00009 0.00003 0.00008 -0.00011 0.00003 -0.00016 0.00013 0.00049 -0.00068 0.00040 0.00036 0.00025 0.00009 0.00090 0.00134 0.00130 0.00110 0.00154 0.00150 0.00139 0.00184 0.00179 0.00023 0.00024 0.00013 -0.00024 -0.00023 -0.00034 0.00003 0.00004 -0.00007 0.00419 0.00295 0.00457 0.00333 0.00394 0.00271 -0.00310 -0.00315 -0.00374 -0.00379 -0.00363 -0.00368 0.00198 0.00180 0.00188 0.00171 0.00203 0.00185 2.64769 1.88077 2.35934 2.64340 1.88154 2.64501 1.88198 2.36226 2.36295 2.90874 2.92966 2.88644 2.08961 2.86653 2.08892 2.08671 2.86806 2.09081 2.08964 1.91120 1.90642 1.91031 1.96783 1.92565 1.90347 1.90516 1.89223 1.86646 1.95247 1.91530 1.94793 1.87515 1.88995 1.88016 1.96795 1.94803 1.91880 1.89268 1.87639 1.85518 2.13333 1.93423 2.21545 2.13545 1.93557 2.21190 2.13344 1.92859 2.22109 0.03741 -3.12319 0.01074 3.12902 -0.00762 3.12239 2.97948 0.89995 -1.18298 -1.16856 3.03509 0.95215 0.87661 -1.20292 2.99733 -1.19342 0.94211 2.99627 2.94316 -1.20449 0.84967 0.91588 3.05141 -1.17761 2.97353 -0.18818 -1.13808 1.98339 0.90558 -2.25613 2.98814 -0.17803 -1.19195 1.92507 0.83432 -2.33184 3.08633 -0.06757 0.92001 -2.23390 -1.07909 2.05018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000032 0.006311 0.002364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.327679e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 18 10 11 19 12 20 11 12 8 9 10 13 11 14 15 12 16 17 1.4012 0.9953 1.2485 1.3987 0.9957 1.3996 0.9959 1.2501 1.2505 1.5391 1.5504 1.5274 1.1058 1.5171 1.1054 1.1043 1.5178 1.1064 1.1058 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 12 8 8 8 9 9 10 7 7 7 11 11 14 7 7 7 12 12 16 1 1 2 3 3 5 4 4 6 1 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 18 19 20 9 10 13 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 2 7 7 5 8 8 6 9 9 109.4943 109.2526 109.4637 112.7372 110.3112 109.0599 109.1664 108.4454 106.9366 111.878 109.7619 111.585 107.4411 108.2759 107.7231 112.7423 111.6123 109.9435 108.4507 107.5089 106.2977 122.2356 110.8245 126.9309 122.3502 110.8957 126.7388 122.2353 110.509 127.252 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 18 18 19 19 20 20 9 9 9 10 10 10 13 13 13 8 8 8 10 10 10 13 13 13 8 8 9 9 13 13 7 7 14 14 15 15 7 7 16 16 17 1 1 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 2 7 5 8 6 9 11 14 15 11 14 15 11 14 15 12 16 17 12 16 17 12 16 17 1 2 1 2 1 2 3 5 3 5 3 5 4 6 4 6 4 2.1157 -178.9068 0.5921 179.2591 -0.4508 178.8947 170.6603 51.4863 -67.8543 -67.0167 173.8093 54.4687 50.1464 -69.0277 171.6318 -68.3914 53.9652 171.6663 168.6444 -68.999 48.7021 52.4741 174.8307 -67.4682 170.131 -10.951 -65.469 113.449 51.6603 -129.4216 171.3854 -10.0198 -68.0795 110.5153 48.0112 -133.3941 176.7205 -3.9749 52.6046 -128.0908 -61.9437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:8,9,7,11,12,10,3,5,4,6,1,2/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,6.3,8.1,10.1,12.1/rA:20OO1OOO1O1CCCC3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s3s5s8;s4s6s9;s7;s8;s8;s9;s9;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.264831 0.000000 4.119971 3.604609 0.000000 5.789448 5.087036 5.848191 0.000000 3.600828 4.280079 2.272211 5.697928 0.000000 5.004029 5.261139 5.850443 2.272995 4.831704 0.000000 2.420352 2.419455 3.463369 3.496166 3.027271 3.019224 0.000000 3.487796 3.039133 2.387826 3.579659 2.417084 3.521049 1.533569 0.000000 3.481370 3.038307 4.727246 2.387025 4.464199 2.417270 1.533964 2.534230 0.000000 1.354933 1.225966 3.484682 4.749525 3.477923 4.429314 1.522538 2.519349 2.516552 0.000000 3.498449 3.495538 1.356047 5.050698 1.224227 4.671644 2.508564 1.510178 3.872495 2.943725 0.000000 4.711321 4.468435 5.385492 1.356455 4.844742 1.224071 2.517115 2.999782 1.510105 3.860696 4.385471 0.000000 2.411596 3.261068 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168.06059999999997 AuxInfo=1/0/N:8,9,7,11,12,10,3,5,4,6,1,2/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,6.3,8.1,10.1,12.1/rA:20OO1OOO1O1CCCC3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s3s5s8;s4s6s9;s7;s8;s8;s9;s9;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.321304 0.000000 5.538378 4.038326 0.000000 5.130199 5.845375 6.634505 0.000000 4.041095 3.316035 2.321705 6.357152 0.000000 4.850650 5.370056 5.089323 2.321562 4.668042 0.000000 2.412018 2.486623 3.760739 3.782160 2.877811 2.907914 0.000000 3.751779 2.856066 2.402367 4.390064 2.476503 3.195878 1.539126 0.000000 2.948048 3.474025 4.973929 2.398149 4.396785 2.482947 1.550396 2.572399 0.000000 1.401187 1.248532 4.255061 4.902257 3.141392 4.391884 1.527368 2.516700 2.508283 0.000000 4.254719 3.134150 1.398680 5.776804 1.250112 4.213883 2.531897 1.517054 3.912671 3.065948 0.000000 4.251620 4.853993 5.396365 1.399618 4.980005 1.250460 2.554759 3.158308 1.517782 3.868189 4.455100 0.000000 2.574243 3.195953 4.042132 4.050279 2.641401 2.729824 1.105764 2.168678 2.170552 2.130625 2.695784 2.730601 0.000000 4.575060 3.938580 2.701874 3.972183 3.097754 2.530895 2.177430 1.105365 2.754073 3.473491 2.128028 2.771087 2.562634 0.000000 4.091805 2.692726 2.560040 4.697277 3.219407 3.952766 2.199760 1.104303 2.909836 2.743173 2.138143 3.677656 3.096800 1.784516 0.000000 3.471044 3.496182 5.118254 2.590456 4.953103 3.204849 2.211661 2.805685 1.106395 2.850304 4.264361 2.142594 3.103759 3.017336 2.709616 0.000000 2.542957 3.737039 5.885533 2.647564 4.986934 3.141032 2.189979 3.518263 1.105779 2.661314 4.715728 2.129854 2.555750 3.804399 3.856048 1.770173 0.000000 0.995270 2.402466 6.039937 6.020859 4.544805 5.837238 3.283008 4.474904 3.839244 1.970953 4.831526 5.205807 3.496927 5.391800 4.674549 4.203630 3.394660 0.000000 6.049066 4.562059 0.995675 7.521580 2.398746 5.843402 4.487607 3.271184 5.811780 4.844294 1.966231 6.237717 4.616065 3.589917 3.497330 6.029464 6.662858 6.476023 0.000000 5.984740 6.715823 7.090248 0.995919 6.877062 2.401409 4.515794 4.988300 3.270179 5.752849 6.301043 1.969698 4.640816 4.388506 5.370069 3.521923 3.549538 6.906166 7.955235 0.000000 1.1190894 0.6145756 0.4501742 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= 134 134 134 134 134 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 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= 3916 NPrTT= 20376 LenC2= 3628 LenP2D= 12729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.55D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -683.641222194622 -683.746647000094 -0.105424805472 -683.834864680053 -0.088217679959 -683.195685129100 0.639179550953 -683.955464277771 -0.759779148671 -683.997684973007 -0.042220695236 -684.008576181117 -0.010891208109 -684.008782879671 -0.000206698554 -684.008792432949 -0.000009553278 -684.008794183645 -0.000001750696 -684.008840560471 -0.000046376827 -684.008840405179 0.000000155292 -684.008840681426 -0.000000276247 -684.008840696468 -0.000000015041 -684.008840705469 -0.000000009002 -684.008840705633 -0.000000000164 -684.008840705739 -0.000000000105 -684.008840705738 0.000000000000 -684.008840706 18 6.818535508903e+02 -3.066170179539e+03 9.707013638913e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36679076e-02 -1.31298547e-01 5.94648724e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000118147 0.003921854 -0.030885615 -0.010695352 -0.017675263 0.038677924 -0.008373865 -0.002423717 0.029266828 0.005754483 -0.000940662 0.029977262 -0.012170366 0.011584461 -0.040446941 0.010527486 0.018129655 -0.038435647 0.001125957 0.002337483 -0.025127620 -0.007699020 0.000767850 0.017650326 0.002207833 -0.005793587 0.016044833 0.019780445 0.017913928 0.000631111 0.023797763 -0.007732864 0.009215809 -0.020521762 -0.020073939 0.005452393 0.000454203 0.001492823 -0.004104235 0.006247731 0.001362848 -0.005418650 -0.000094076 -0.002109309 0.004115381 -0.000907766 -0.000345564 0.004332702 0.000249585 -0.003975568 -0.005894302 -0.007960601 -0.008611874 0.003919896 -0.010718687 0.003917093 -0.005161560 0.008877862 0.008254352 -0.003809895 0.040446941 0.014621750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -684.026268465680 -684.026586129121 -0.000317663441 -684.026568043624 0.000018085497 -684.026590135231 -0.000022091607 -684.026564985038 0.000025150193 -684.026564365413 0.000000619625 -684.026565234031 -0.000000868619 -684.026565233285 0.000000000747 -684.026565265957 -0.000000032672 -684.026565266643 -0.000000000686 -684.026565266652 -0.000000000010 -684.026565266663 -0.000000000011 -684.026565266652 0.000000000012 -684.026565267 13 6.811123833208e+02 -3.041447091801e+03 9.589565638974e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827797 -18.822104 -18.813797 -18.786505 -18.779575 -18.771126 -10.058271 -10.049460 -10.043394 -9.946763 -9.942673 -9.927169 -1.035376 -1.028974 -1.020675 -0.955619 -0.949473 -0.940863 -0.775330 -0.702784 -0.654806 -0.584102 -0.566222 -0.524075 -0.488850 -0.464804 -0.447793 -0.439196 -0.428711 -0.423962 -0.416155 -0.405507 -0.397771 -0.377861 -0.358317 -0.352804 -0.349077 -0.336963 -0.332607 -0.326418 -0.293818 -0.288314 -0.278365 -0.252984 -0.245763 -0.238612 -0.070985 -0.063321 -0.052857 0.024962 0.027495 0.036247 0.078156 0.094761 0.109636 0.121096 0.126778 0.139934 0.152024 0.162266 0.167708 0.183719 0.195950 0.201511 0.205749 0.232128 0.233900 0.262870 0.293659 0.301525 0.320601 0.329191 0.332769 0.360682 0.365955 0.378916 0.393105 0.402760 0.411377 0.445198 0.461194 0.469537 0.482108 0.494602 0.501733 0.522984 0.566435 0.592163 0.602186 0.605844 0.628745 0.638162 0.658394 0.689505 0.698874 0.718846 0.754776 0.758381 0.777768 0.795769 0.806647 0.849512 0.858815 0.872878 0.880917 0.893779 0.906295 0.953888 0.962373 0.999173 1.022326 1.046533 1.060818 1.162956 1.169264 1.210113 1.344861 1.407944 1.552168 1.566897 1.592141 1.682356 1.698255 1.719301 22.320776 22.396097 22.436036 22.565692 22.632267 22.652338 41.438235 41.443728 41.455032 41.511900 41.524607 41.537854 29.115957 29.116001 29.116015 29.117083 29.116895 29.117086 15.957900 15.956989 15.957933 15.956902 15.955285 15.955041 2.511056 2.508229 2.516210 2.853963 2.851788 2.856837 1.477676 1.571853 1.709262 1.921945 1.889330 1.810813 1.234341 1.435342 1.792372 1.663402 2.161570 2.123430 2.132397 1.748561 1.769324 1.651797 1.989276 2.062922 2.076567 1.717807 2.103163 1.431658 2.404913 2.398397 2.426125 2.447199 2.437273 2.430308 2.256269 2.339689 2.285487 1.583602 1.559054 1.566400 1.468986 1.178562 1.680746 1.716436 2.126243 2.531702 2.026951 1.622556 1.370465 1.995438 1.927048 1.838086 1.507336 1.228445 1.767690 1.883741 1.548433 1.865671 1.868113 1.448014 1.642608 2.100846 1.855201 2.038251 1.922088 2.253426 1.942909 1.818132 2.844614 2.752920 2.777286 2.757156 2.557207 2.301294 2.341259 2.749341 2.537139 2.642487 2.633052 2.623530 2.560259 2.501784 2.439345 2.311068 2.804768 2.987857 2.774203 2.761498 2.871198 2.838889 2.884652 3.041437 2.722743 2.854649 2.890751 2.764664 2.813867 2.961459 2.812285 2.739778 2.729897 2.719101 2.764689 2.757138 2.892467 2.980534 4.858592 4.869987 4.806199 5.185702 5.208927 5.209665 57.406682 57.401688 57.400322 57.405884 57.394699 57.375554 105.854526 105.854321 105.854466 105.842200 105.841162 105.841927 6.811123833208D+02 PT1658.300S 2017-04-19T21:42:25.000+02:00 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 O O O O C C C C C C H H H H H H H H -0.381843 -0.212994 -0.385867 -0.388862 -0.209484 -0.210160 -0.151544 -0.505062 -0.518045 0.144656 0.161808 0.162165 0.303945 0.262412 0.259017 0.264333 0.256501 0.384659 0.381434 0.382930 0.00000 -18.77113 -10.05827 -10.04946 -10.04339 -9.94676 -9.94267 -9.92717 -1.03538 -1.02897 -1.02067 -0.95562 -0.94947 -0.94086 -0.77533 -0.70278 -0.65481 -0.58410 -0.56622 -0.52407 -0.48885 -0.46480 -0.44779 -0.43920 -0.42871 -0.42396 -0.41615 -0.40551 -0.39777 -0.37786 -0.35832 -0.35280 -0.34908 -0.33696 -0.33261 -0.32642 -0.29382 -0.28831 -0.27836 -0.25298 -0.24576 -0.23861 -0.07099 -0.06332 -0.05286 0.02496 0.02750 0.03625 0.07816 0.09476 0.10964 0.12110 0.12678 0.13993 0.15202 0.16227 0.16771 0.18372 0.19595 0.20151 0.20575 0.23213 0.23390 0.26287 0.29366 0.30152 0.32060 0.32919 0.33277 0.36068 0.36596 0.37892 0.39311 0.40276 0.41138 0.44520 0.46119 0.46954 0.48211 0.49460 0.50173 0.52298 0.56643 0.59216 0.60219 0.60584 0.62875 0.63816 0.65839 0.68951 0.69887 0.71885 0.75478 0.75838 0.77777 0.79577 0.80665 0.84951 0.85881 0.87288 0.88092 0.89378 0.90629 0.95389 0.96237 0.99917 1.02233 1.04653 1.06082 1.16296 1.16926 1.21011 1.34486 1.40794 1.55217 1.56690 1.59214 1.68236 1.69826 1.71930 22.32078 22.39610 22.43604 22.56569 22.63227 22.65234 41.43824 41.44373 41.45503 41.51190 41.52461 41.53785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82780 -18.82210 -18.81380 -18.78651 -18.77957 -18.77113 -10.05827 -10.04946 -10.04339 -9.94676 -9.94267 -9.92717 -1.03538 -1.02897 -1.02067 -0.95562 -0.94947 -0.94086 -0.77533 -0.70278 -0.65481 -0.58410 -0.56622 -0.52407 -0.48885 -0.46480 -0.44779 -0.43920 -0.42871 -0.42396 -0.41615 -0.40551 -0.39777 -0.37786 -0.35832 -0.35280 -0.34908 -0.33696 -0.33261 -0.32642 -0.29382 -0.28831 -0.27836 -0.25298 -0.24576 -0.23861 -0.07099 -0.06332 -0.05286 0.02496 0.02750 0.03625 0.07816 0.09476 0.10964 0.12110 0.12678 0.13993 0.15202 0.16227 0.16771 0.18372 0.19595 0.20151 0.20575 0.23213 0.23390 0.26287 0.29366 0.30152 0.32060 0.32919 0.33277 0.36068 0.36596 0.37892 0.39311 0.40276 0.41138 0.44520 0.46119 0.46954 0.48211 0.49460 0.50173 0.52298 0.56643 0.59216 0.60219 0.60584 0.62875 0.63816 0.65839 0.68951 0.69887 0.71885 0.75478 0.75838 0.77777 0.79577 0.80665 0.84951 0.85881 0.87288 0.88092 0.89378 0.90629 0.95389 0.96237 0.99917 1.02233 1.04653 1.06082 1.16296 1.16926 1.21011 1.34486 1.40794 1.55217 1.56690 1.59214 1.68236 1.69826 1.71930 22.32078 22.39610 22.43604 22.56569 22.63227 22.65234 41.43824 41.44373 41.45503 41.51190 41.52461 41.53785 -0.00003 0.58055 0.00002 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00496 -0.09409 0.01473 0.00055 0.08800 -0.00907 0.01106 -0.00185 0.01535 0.01177 0.00123 0.00429 -0.00138 0.00297 -0.00591 0.00901 -0.00451 0.02995 -0.00354 -0.02087 0.00967 -0.00804 -0.02497 -0.01308 0.02018 0.01826 0.01480 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1.09226 1.15616 1.19581 0.30886 0.39395 0.42823 1.13237 0.85936 0.95498 0.89071 1.00340 1.19549 1.24492 0.22225 0.41673 0.48908 1.13254 0.85915 0.97720 0.85595 1.19151 1.12998 1.05330 0.38640 0.40291 0.24815 1.13255 0.85915 0.97768 0.85640 1.29102 1.05784 1.02478 0.45122 0.24136 0.33899 1.17427 0.81410 0.72511 0.59078 0.84902 0.85337 0.94372 0.01906 0.01695 0.12746 1.17420 0.81417 0.72415 0.66601 0.88067 0.90243 0.91953 0.12685 0.15986 0.16451 1.17422 0.81415 0.72453 0.67287 0.84596 0.90486 0.94339 0.07493 0.16574 0.21647 1.17470 0.81386 0.81001 0.24655 0.82646 0.83766 0.75145 0.12892 0.12323 0.11990 1.17470 0.81397 0.81240 0.22675 0.85267 0.74857 0.81290 0.13408 0.12795 0.09259 1.17470 0.81397 0.81119 0.23526 0.82376 0.85901 0.73222 0.08378 0.12021 0.15832 0.50304 0.20219 0.50308 0.20752 0.50366 0.23051 0.50465 0.23204 0.50195 0.20074 0.47134 0.14399 0.47245 0.14765 0.47152 0.14564 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 O O O O C C C C C C H H H H H H H H -0.423782 -0.219799 -0.412036 -0.409288 -0.237084 -0.230992 -0.113827 -0.532378 -0.537104 0.167263 0.203421 0.187579 0.294771 0.289394 0.265828 0.263310 0.297306 0.384670 0.379901 0.382848 0.00000 8.52816125e-01 -3.39058341e-01 3.79610840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1676 -0.8618 0.9649 2.5244 -62.2605 -62.9931 -74.5466 -2.1982 1.3157 5.2315 4.3396 3.6069 -7.9465 -2.1982 1.3157 5.2315 46.7026 -31.1983 -1.7886 -27.8769 39.8885 0.4756 11.3263 -8.0163 -11.4501 -5.1429 -1333.7883 -740.4898 -254.7337 40.3456 -26.2541 35.1119 -11.2859 9.7636 -57.3826 -365.5512 -366.0845 -206.9583 36.8596 39.1846 33.5639 0 -684.0265653 3.259E-9 4.752E-5 3.2263858,2.6816647,-5.9080505,-1.6343352,0.9781849,3.8895115 C01 [X(C6H8O6)] 0.8528161 -0.3390583 0.3796108 @ -0.000030338 0.000071628 0.000137673 0.000051656 -0.000030222 0.000003823 -0.000038726 0.000049885 0.000073971 0.000043918 -0.000032381 -0.000008447 0.000025348 -0.000020801 0.000007341 0.000008134 -0.000041075 0.000030454 -0.000035203 0.000012823 -0.000038526 -0.000096568 0.000087235 0.000088990 0.000024709 0.000000121 -0.000064391 -0.000035601 -0.000069058 -0.000142697 0.000082298 -0.000055393 -0.000039815 -0.000040182 0.000066861 -0.000024997 0.000046663 -0.000033987 0.000019414 0.000001219 -0.000002497 -0.000052043 -0.000011570 0.000015103 -0.000023367 -0.000005758 0.000027130 0.000028558 0.000003279 -0.000000354 0.000021012 0.000029422 -0.000021247 0.000004866 0.000004691 -0.000032925 -0.000028638 -0.000027393 0.000009154 0.000006819 168.06059999999997 AuxInfo=1/0/N:8,9,7,11,12,10,3,5,4,6,1,2/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,6.3,8.1,10.1,12.1/rA:20OO1OOO1O1CCCC3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s3s5s8;s4s6s9;s7;s8;s8;s9;s9;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000014925 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:8,9,7,11,12,10,3,5,4,6,1,2/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,6.3,8.1,10.1,12.1/rA:20OO1OOO1O1CCCC3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s3s5s8;s4s6s9;s7;s8;s8;s9;s9;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5437.inp" -scrdir="/scratch/" chk=000014925-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 000014925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000069 0.019868 0.006400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.696376e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.3516107907 136 320 136 46 46 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 0 168.06059999999997 AuxInfo=1/0/N:8,9,7,11,12,10,3,5,4,6,1,2/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,6.3,8.1,10.1,12.1/rA:20OO1OOO1O1CCCC3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s3s5s8;s4s6s9;s7;s8;s8;s9;s9;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.321303 0.000000 5.538378 4.038326 0.000000 5.130199 5.845374 6.634505 0.000000 4.041094 3.316034 2.321705 6.357151 0.000000 4.850650 5.370056 5.089323 2.321562 4.668042 0.000000 2.412018 2.486622 3.760739 3.782160 2.877811 2.907914 0.000000 3.751778 2.856065 2.402367 4.390064 2.476503 3.195879 1.539126 0.000000 2.948047 3.474024 4.973929 2.398149 4.396784 2.482947 1.550395 2.572399 0.000000 1.401186 1.248532 4.255061 4.902257 3.141391 4.391884 1.527368 2.516700 2.508283 0.000000 4.254718 3.134150 1.398680 5.776803 1.250112 4.213883 2.531897 1.517054 3.912671 3.065948 0.000000 4.251620 4.853993 5.396365 1.399618 4.980004 1.250459 2.554759 3.158309 1.517782 3.868189 4.455100 0.000000 2.574243 3.195952 4.042132 4.050279 2.641401 2.729825 1.105763 2.168678 2.170551 2.130625 2.695784 2.730601 0.000000 4.575059 3.938580 2.701874 3.972183 3.097754 2.530895 2.177430 1.105366 2.754074 3.473491 2.128028 2.771088 2.562634 0.000000 4.091805 2.692726 2.560040 4.697276 3.219408 3.952766 2.199760 1.104303 2.909836 2.743173 2.138144 3.677656 3.096800 1.784516 0.000000 3.471044 3.496182 5.118254 2.590456 4.953104 3.204849 2.211662 2.805686 1.106396 2.850304 4.264362 2.142594 3.103759 3.017337 2.709616 0.000000 2.542957 3.737038 5.885533 2.647564 4.986933 3.141032 2.189979 3.518263 1.105779 2.661313 4.715728 2.129855 2.555749 3.804399 3.856048 1.770174 0.000000 0.995270 2.402467 6.039937 6.020858 4.544805 5.837238 3.283008 4.474904 3.839243 1.970952 4.831526 5.205807 3.496927 5.391800 4.674549 4.203630 3.394659 0.000000 6.049065 4.562059 0.995675 7.521580 2.398747 5.843402 4.487608 3.271184 5.811781 4.844294 1.966231 6.237717 4.616065 3.589917 3.497331 6.029465 6.662858 6.476024 0.000000 5.984741 6.715823 7.090248 0.995920 6.877062 2.401409 4.515795 4.988301 3.270180 5.752850 6.301044 1.969699 4.640817 4.388507 5.370070 3.521923 3.549539 6.906166 7.955235 0.000000 C6H8O6 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 0 168.06059999999997 AuxInfo=1/0/N:8,9,7,11,12,10,3,5,4,6,1,2/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,6.3,8.1,10.1,12.1/rA:20OO1OOO1O1CCCC3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s3s5s8;s4s6s9;s7;s8;s8;s9;s9;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.1190895 0.6145757 0.4501742 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3628 LenP2D= 12729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.55D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -683.663769692353 -683.763082522926 -0.099312830573 -683.835277460528 -0.072194937602 -683.185814836578 0.649462623950 -683.975951101113 -0.790136264535 -684.011615055715 -0.035663954602 -684.026276346638 -0.014661290923 -684.026498973736 -0.000222627098 -684.026509609324 -0.000010635589 -684.026514386795 -0.000004777470 -684.026569184979 -0.000054798184 -684.026568653824 0.000000531155 -684.026569356311 -0.000000702486 -684.026569349789 0.000000006521 -684.026569360305 -0.000000010516 -684.026569360476 -0.000000000171 -684.026569360584 -0.000000000108 -684.026569360574 0.000000000010 -684.026569361 18 6.811124130151e+02 -3.041446987118e+03 9.589563939520e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.57D-15 1.59D-09 XBig12= 9.95D+01 4.22D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.57D-15 1.59D-09 XBig12= 8.05D+01 2.49D+00. 60 vectors produced by pass 2 Test12= 6.57D-15 1.59D-09 XBig12= 2.52D-01 5.73D-02. 60 vectors produced by pass 3 Test12= 6.57D-15 1.59D-09 XBig12= 2.00D-04 1.77D-03. 44 vectors produced by pass 4 Test12= 6.57D-15 1.59D-09 XBig12= 2.73D-08 1.47D-05. 7 vectors produced by pass 5 Test12= 6.57D-15 1.59D-09 XBig12= 6.31D-12 2.83D-07. 3 vectors produced by pass 6 Test12= 6.57D-15 1.59D-09 XBig12= 1.11D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.75D-15 Solved reduced A of dimension 294 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.461 0.747 82.450 -0.077 2.138 66.617 145.943 7.855 137.154 2.855 5.778 143.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT620.100S 2017-04-19T21:45:09.000+02:00 -18.82780 -18.82211 -18.81380 -18.78650 -18.77959 -18.77114 -10.05827 -10.04947 -10.04340 -9.94676 -9.94267 -9.92716 -1.03538 -1.02898 -1.02068 -0.95562 -0.94948 -0.94087 -0.77533 -0.70278 -0.65481 -0.58410 -0.56622 -0.52408 -0.48885 -0.46480 -0.44779 -0.43920 -0.42871 -0.42397 -0.41616 -0.40551 -0.39778 -0.37786 -0.35832 -0.35281 -0.34908 -0.33697 -0.33261 -0.32642 -0.29382 -0.28832 -0.27837 -0.25299 -0.24577 -0.23862 -0.07099 -0.06332 -0.05285 0.02496 0.02749 0.03625 0.07816 0.09476 0.10963 0.12110 0.12678 0.13994 0.15202 0.16226 0.16771 0.18371 0.19595 0.20150 0.20574 0.23211 0.23389 0.26286 0.29365 0.30149 0.32060 0.32919 0.33276 0.36067 0.36593 0.37890 0.39309 0.40277 0.41136 0.44518 0.46120 0.46953 0.48212 0.49459 0.50174 0.52298 0.56644 0.59215 0.60218 0.60584 0.62874 0.63816 0.65838 0.68949 0.69887 0.71884 0.75478 0.75839 0.77778 0.79577 0.80665 0.84951 0.85881 0.87288 0.88092 0.89377 0.90630 0.95390 0.96238 0.99918 1.02233 1.04653 1.06082 1.16295 1.16926 1.21011 1.34485 1.40795 1.55216 1.56689 1.59212 1.68237 1.69826 1.71931 22.32078 22.39610 22.43603 22.56569 22.63227 22.65234 41.43824 41.44372 41.45503 41.51190 41.52460 41.53785 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 O O O O C C C C C C H H H H H H H H -0.423747 -0.219753 -0.412019 -0.409286 -0.237063 -0.230998 -0.113516 -0.532395 -0.537224 0.167076 0.203356 0.187593 0.294698 0.289374 0.265822 0.263310 0.297314 0.384686 0.379913 0.382860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C C C -0.039061 -0.219753 -0.032106 -0.026426 -0.237063 -0.230998 0.181182 0.022800 0.023399 0.167076 0.203356 0.187593 0.00000 8.79752189e-01 1.72913701e-01 -4.27066544e-01 9.44612206e+01 7.46642339e-01 8.24495248e+01 -7.71777760e-02 2.13756459e+00 6.66173911e+01 -12.7489 -9.8205 -0.0007 0.0004 0.0007 1.1017 29.5322 37.4703 51.2847 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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