Gaussian 09 GINC-KIMIK2025 CBGUSER 000103010 EM64L-G09RevD.01 30-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 132.07639999999998 0 1 AuxInfo=1/0/N:8,7,6,9,5,10,4,3,2,1/CRV:4.3,6.3,7.2,9.1/rA:20OO1NN2CCCCC3C3HHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s6;s3;s1s2s9;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26421.inp" -scrdir="/scratch/" chk=000103010.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 000103010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 4 10 10 4 5 9 6 7 11 8 12 13 14 15 16 17 18 19 10 20 1.4072 1.3716 1.2168 1.3014 1.4716 1.3551 1.5359 1.5284 1.0988 1.5224 1.0965 1.0967 1.0948 1.0951 1.095 1.0948 1.0945 1.0941 1.3688 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 4 4 4 5 1 3 3 3 6 6 7 5 5 5 8 8 12 5 5 5 14 14 15 6 6 6 17 17 18 3 3 10 1 1 2 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 5 9 9 3 6 7 11 7 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 2 9 9 108.6552 120.8377 116.4673 122.695 102.916 112.049 110.7909 107.5657 111.2509 107.8195 107.1223 112.5423 110.2898 109.3822 108.8131 108.7467 106.8954 110.8944 110.5284 111.3849 108.1797 108.1047 107.6174 110.0424 111.0021 111.5431 108.0045 107.6791 108.4402 103.3525 125.3511 131.2964 117.22 108.609 134.171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 10 4 4 5 9 4 4 4 9 9 9 4 4 5 5 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 5 5 5 12 12 12 13 13 13 3 3 20 20 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 4 10 10 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 3 2 9 1 1 6 7 11 6 7 11 10 20 10 20 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 -0.0168 -179.961 0.0405 -179.9917 -0.0139 61.5338 -63.3609 179.8625 -118.4425 116.6628 -0.1139 0.0381 -179.97 -179.9845 0.0073 58.2455 -63.4709 179.2367 -177.1144 61.1692 -56.1233 -59.9324 178.3511 61.0587 -174.9595 -54.9892 64.5955 59.6954 179.6657 -60.7497 -57.9101 62.0602 -178.3551 176.3252 56.8213 -64.2316 -61.1235 179.3726 58.3197 54.971 -64.5328 174.4143 -0.0457 179.9561 179.9631 -0.0351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 111 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3117 LenP2D= 11287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.14D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00385 0.00404 0.00639 0.01651 0.02037 0.02380 0.02418 0.03466 0.03599 0.03950 0.04696 0.04837 0.05492 0.05558 0.05634 0.05729 0.06249 0.06482 0.08489 0.12351 0.14447 0.15944 0.16001 0.16002 0.16004 0.16050 0.16291 0.17186 0.17859 0.21917 0.22245 0.25474 0.26090 0.28637 0.29321 0.29747 0.30972 0.33212 0.33865 0.34094 0.34120 0.34239 0.34258 0.34285 0.34329 0.34339 0.35669 0.36617 0.39091 0.47195 0.50909 0.54865 0.95391 RFO step: Lambda=-2.31732864D-07. 1 2 3 0.00125781 0.00000105 0.00000000 0.00000100 0.00000032 0.00000032 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 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.68628 2.93031 2.34280 2.57425 2.83859 2.58536 2.92689 2.91474 2.09020 2.91413 2.08928 2.09173 2.08591 2.08585 2.08412 2.08644 2.09089 2.08743 2.70176 2.04766 1.91886 2.05072 2.01837 2.21409 1.81462 1.92316 1.91316 1.82698 1.97225 1.90479 1.91791 1.98787 1.89572 1.86380 1.92448 1.91925 1.86808 1.90991 1.94335 1.92968 1.89093 1.89585 1.89309 1.92793 1.94585 1.94637 1.87918 1.87592 1.88574 1.90894 2.14598 2.22827 2.10478 1.76399 2.41442 -0.00038 3.14106 0.00101 3.13576 -0.00047 1.03722 -1.14379 3.08306 -2.11041 1.99177 -0.06456 0.00120 -3.14095 -3.13446 0.00658 1.04633 -1.10562 -3.11481 -3.09004 1.04119 -0.96799 -0.95060 -3.10256 1.17144 -3.06266 -0.97273 1.13304 1.06818 -3.12508 -1.01932 -1.06392 1.02600 3.13177 3.10319 1.01450 -1.09506 -1.04376 -3.13245 1.04118 1.01219 -1.07650 3.09712 -0.00125 -3.14085 3.14093 0.00134 0.00019 -0.00001 -0.00001 -0.00001 0.00012 -0.00005 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00000 -0.00009 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00006 0.00002 0.00006 -0.00008 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00062 -0.00094 0.00028 0.00008 0.00007 0.00001 0.00009 0.00007 0.00001 0.00004 0.00002 0.00004 0.00003 0.00002 0.00002 0.00002 0.00004 0.00002 0.00051 0.00001 0.00014 -0.00015 0.00009 0.00005 -0.00021 -0.00003 -0.00003 -0.00015 -0.00002 0.00007 0.00015 0.00009 -0.00007 -0.00016 0.00004 0.00006 0.00003 -0.00010 0.00002 -0.00006 0.00002 0.00004 0.00007 -0.00004 0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00020 -0.00010 0.00031 0.00033 0.00018 -0.00051 -0.00015 0.00023 -0.00009 0.00022 0.00038 0.00028 0.00035 0.00027 0.00010 0.00017 0.00009 -0.00046 -0.00028 -0.00029 -0.00010 0.00005 -0.00001 0.00007 -0.00004 -0.00010 -0.00001 0.00020 0.00014 0.00023 0.00000 -0.00002 0.00005 0.00008 0.00006 0.00013 -0.00011 -0.00013 -0.00006 -0.00067 -0.00066 -0.00066 -0.00067 -0.00066 -0.00066 -0.00058 -0.00057 -0.00057 0.00031 -0.00010 0.00011 -0.00030 0.00021 0.00021 -0.00009 -0.00017 0.00029 -0.00003 -0.00005 -0.00004 0.00000 -0.00008 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00005 -0.00001 -0.00039 0.00013 0.00001 -0.00014 0.00024 -0.00006 -0.00012 0.00011 -0.00002 0.00000 0.00011 -0.00007 -0.00003 -0.00001 -0.00001 0.00012 0.00001 -0.00002 0.00000 -0.00007 0.00001 0.00000 0.00007 0.00002 0.00002 -0.00008 -0.00001 0.00005 0.00000 -0.00007 -0.00020 0.00027 -0.00004 0.00021 -0.00017 -0.00053 0.00013 0.00038 -0.00009 0.00052 -0.00200 -0.00185 -0.00198 -0.00268 -0.00253 -0.00266 -0.00029 -0.00012 0.00039 0.00055 0.00011 0.00019 0.00020 -0.00011 -0.00002 -0.00001 0.00001 0.00010 0.00011 -0.00031 -0.00030 -0.00026 -0.00013 -0.00013 -0.00008 -0.00019 -0.00018 -0.00013 -0.00106 -0.00108 -0.00104 -0.00116 -0.00117 -0.00114 -0.00109 -0.00110 -0.00106 -0.00007 0.00024 -0.00024 0.00007 0.00084 -0.00073 0.00019 -0.00009 0.00035 -0.00002 0.00005 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00047 0.00001 -0.00025 -0.00002 0.00010 -0.00009 0.00003 -0.00009 -0.00016 -0.00004 -0.00004 0.00007 0.00026 0.00002 -0.00010 -0.00017 0.00003 0.00018 0.00003 -0.00012 0.00003 -0.00013 0.00003 0.00004 0.00015 -0.00002 0.00004 -0.00010 -0.00001 0.00009 0.00001 -0.00028 -0.00030 0.00058 0.00029 0.00039 -0.00068 -0.00068 0.00036 0.00028 0.00013 0.00089 -0.00173 -0.00150 -0.00171 -0.00259 -0.00236 -0.00257 -0.00075 -0.00040 0.00010 0.00045 0.00015 0.00018 0.00027 -0.00015 -0.00012 -0.00002 0.00021 0.00024 0.00033 -0.00031 -0.00032 -0.00020 -0.00005 -0.00006 0.00006 -0.00030 -0.00031 -0.00020 -0.00174 -0.00174 -0.00170 -0.00183 -0.00183 -0.00180 -0.00166 -0.00166 -0.00163 0.00024 0.00014 -0.00013 -0.00023 2.68712 2.92958 2.34299 2.57416 2.83894 2.58534 2.92694 2.91477 2.09021 2.91409 2.08928 2.09174 2.08591 2.08583 2.08412 2.08645 2.09089 2.08743 2.70223 2.04766 1.91862 2.05070 2.01847 2.21400 1.81465 1.92307 1.91301 1.82694 1.97221 1.90486 1.91817 1.98789 1.89562 1.86363 1.92450 1.91943 1.86811 1.90980 1.94337 1.92955 1.89096 1.89589 1.89324 1.92791 1.94589 1.94626 1.87917 1.87601 1.88575 1.90866 2.14568 2.22884 2.10507 1.76438 2.41374 -0.00106 3.14142 0.00129 3.13589 0.00042 1.03549 -1.14530 3.08135 -2.11299 1.98940 -0.06713 0.00045 -3.14135 -3.13436 0.00702 1.04649 -1.10544 -3.11453 -3.09018 1.04107 -0.96802 -0.95039 -3.10232 1.17178 -3.06296 -0.97306 1.13283 1.06813 -3.12515 -1.01926 -1.06422 1.02568 3.13157 3.10146 1.01276 -1.09676 -1.04559 -3.13428 1.03938 1.01052 -1.07817 3.09550 -0.00101 -3.14071 3.14080 0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000031 0.006403 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.149599e-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 R20 1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 4 10 10 4 5 9 6 7 11 8 12 13 14 15 16 17 18 19 10 20 1.4215 1.5507 1.2398 1.3622 1.5021 1.3681 1.5488 1.5424 1.1061 1.5421 1.1056 1.1069 1.1038 1.1038 1.1029 1.1041 1.1064 1.1046 1.4297 1.0836 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 4 4 4 5 1 3 3 3 6 6 7 5 5 5 8 8 12 5 5 5 14 14 15 6 6 6 17 17 18 3 3 10 1 1 2 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 5 9 9 3 6 7 11 7 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 2 9 9 109.9427 117.4975 115.6438 126.8579 103.9702 110.189 109.6162 104.6781 113.0018 109.1365 109.8881 113.8965 108.6167 106.7877 110.2644 109.965 107.0329 109.43 111.3455 110.5628 108.342 108.624 108.4662 110.462 111.4888 111.5186 107.6688 107.4824 108.0451 109.3742 122.9555 127.6703 120.5949 101.0689 138.3361 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 10 4 4 5 9 4 4 4 9 9 9 4 4 5 5 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 5 5 5 12 12 12 13 13 13 3 3 20 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 4 10 10 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 3 2 9 1 1 6 7 11 6 7 11 10 20 10 20 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 1 -0.0217 179.9695 0.0578 179.666 -0.0272 59.4282 -65.5345 176.6464 -120.9174 114.1198 -3.6993 0.0687 -179.9633 -179.5912 0.3768 59.9506 -63.3476 -178.4653 -177.0462 59.6557 -55.462 -54.4655 -177.7636 67.1187 -175.4772 -55.7335 64.9182 61.2021 -179.0541 -58.4025 -60.9584 58.7854 179.437 177.7998 58.1267 -62.7421 -59.8029 -179.4759 59.6553 57.994 -61.6791 177.4521 -0.0717 -179.9573 179.9623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,7,6,9,5,10,4,3,2,1/CRV:4.3,6.3,7.2,9.1/rA:20OO1NN2CCCCC3C3HHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s6;s3;s1s2s9;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.211037 0.000000 2.119548 3.346765 0.000000 1.407152 3.389658 1.301434 0.000000 3.544283 4.746296 1.471570 2.413026 0.000000 4.242875 5.643003 2.494319 3.021862 1.535944 0.000000 4.218362 5.604555 2.469429 3.007877 1.528363 2.529173 0.000000 4.446374 5.481878 2.993086 3.566882 2.543598 1.522448 3.892933 0.000000 2.225571 2.382338 1.355121 2.258785 2.481174 3.550060 3.513604 3.626021 0.000000 1.371586 1.216816 2.137008 2.257443 3.562012 4.473270 4.438038 4.466551 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13259 0.85889 0.98349 0.88741 0.97870 1.23040 1.17245 0.20629 0.42067 0.27760 1.13244 0.85925 0.97230 0.82682 1.06156 1.07774 1.27223 0.21225 0.37331 0.44819 1.15932 0.83080 0.86735 0.61929 1.04658 1.04553 0.98330 0.10570 0.36569 -0.02681 1.16033 0.82968 0.94231 0.90666 0.77815 0.99200 0.95914 0.04731 0.26296 0.13349 1.17434 0.81411 0.74198 0.52979 0.74287 0.92332 0.94013 0.00009 0.02215 0.13445 1.17424 0.81426 0.72627 0.60814 0.89588 0.86498 0.92208 0.15206 0.03961 0.17715 1.17419 0.81432 0.72564 0.69719 0.93089 0.85769 0.94714 0.20333 0.11510 0.22714 1.17419 0.81436 0.72458 0.68168 0.93206 0.87328 0.92642 0.22915 0.12256 0.20626 1.17411 0.81442 0.75383 0.44106 0.84354 0.90720 0.93885 0.05318 0.23720 0.17268 1.17434 0.81405 0.80643 0.14273 0.94231 0.83399 0.80996 0.07929 0.15767 0.09858 0.51810 0.25813 0.51431 0.24622 0.51532 0.27095 0.51144 0.26279 0.51267 0.25409 0.51043 0.24090 0.51364 0.25368 0.51493 0.27783 0.51379 0.25156 0.50499 0.19038 7.5794 -0.5480 2.4984 7.9994 -73.0677 -58.0712 -59.7043 1.6146 1.0245 -1.6407 -9.4533 5.5432 3.9101 1.6146 1.0245 -1.6407 54.3072 -5.5178 7.4232 -5.4668 -10.1356 -6.5442 -4.4902 1.7911 -2.3831 0.3697 -1516.3524 -457.7638 -222.9393 24.6895 29.9641 -3.6437 -1.9908 -4.1263 6.4857 -289.6438 -266.7695 -114.9468 -9.5694 -0.8650 -2.0901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,7,6,9,5,10,4,3,2,1/CRV:4.3,6.3,7.2,9.1/rA:20OO1NN2CCCCC3C3HHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s6;s3;s1s2s9;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.428664 0.000000 2.193489 3.516659 0.000000 1.421521 3.589811 1.362236 0.000000 3.620681 4.958127 1.502117 2.449811 0.000000 4.241345 5.823863 2.502228 2.981935 1.548846 0.000000 4.248694 5.771365 2.488180 3.022164 1.542415 2.577788 0.000000 4.503747 5.701156 3.038295 3.580348 2.590757 1.542089 3.963493 0.000000 2.302144 2.495870 1.368115 2.310962 2.567779 3.620886 3.560604 3.740130 0.000000 1.550651 1.239755 2.283324 2.434937 3.745930 4.624881 4.581821 4.648327 1.429711 0.000000 4.263109 5.099382 2.078887 3.316768 1.106085 2.178431 2.182477 2.792693 2.604080 3.987815 0.000000 4.025955 5.969462 2.759987 2.700304 2.171313 1.105600 2.807684 2.186644 4.032002 4.770312 3.083057 0.000000 5.289628 6.837514 3.434406 3.979562 2.148134 1.106896 2.745884 2.183784 4.520768 5.633401 2.516310 1.778908 0.000000 5.316852 6.788686 3.442250 4.044656 2.174894 2.830326 1.103814 4.248373 4.469490 5.599840 2.517828 3.179421 2.543231 0.000000 4.307068 5.524436 2.723218 3.337332 2.199267 3.538372 1.103785 4.782826 3.470444 4.437149 2.532775 3.813127 3.766729 1.789850 0.000000 4.076217 5.957438 2.784648 2.787851 2.188679 2.825323 1.102868 4.282628 4.013042 4.768151 3.100635 2.604615 3.083624 1.792279 1.790482 0.000000 5.317649 6.626538 4.047764 4.382971 3.540245 2.188035 4.760858 1.104099 4.803721 5.607685 3.798897 2.531245 2.515818 4.915881 5.680460 4.951825 0.000000 5.080601 5.876351 3.410144 4.262748 2.855739 2.202801 4.277697 1.106449 3.820312 4.897856 2.606997 3.114745 2.556031 4.447839 4.972565 4.834209 1.784609 0.000000 3.762145 4.864491 2.752953 3.113968 2.890905 2.201789 4.331116 1.104621 3.258284 3.900143 3.181745 2.546496 3.111452 4.850529 5.026804 4.550917 1.781010 1.789305 0.000000 3.372275 3.018254 2.158412 3.325012 2.873534 3.984858 3.895879 3.976546 1.083573 2.260903 2.462256 4.627585 4.728793 4.636710 3.709457 4.580197 5.067466 3.745857 3.651902 0.000000 2.3533022 0.8291190 0.7481867 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= 119 119 119 120 120 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 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= 3102 LenP2D= 11191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.69D-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= 119 119 119 119 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.545633254723 -493.468571186280 0.077062068443 -493.584789967796 -0.116218781517 -492.979161035037 0.605628932759 -493.855450231307 -0.876289196270 -493.851622042407 0.003828188900 -493.865545789462 -0.013923747055 -493.870302814756 -0.004757025294 -493.870526131524 -0.000223316768 -493.870559250385 -0.000033118861 -493.870560491526 -0.000001241141 -493.870637451127 -0.000076959600 -493.870637441043 0.000000010083 -493.870637463570 -0.000000022526 -493.870637551948 -0.000000088378 -493.870637587835 -0.000000035886 -493.870637589490 -0.000000001656 -493.870637589707 -0.000000000217 -493.870637589718 -0.000000000011 -493.870637589717 0.000000000001 -493.870637590 20 4.926987842607e+02 -2.259348199475e+03 7.197104726468e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27405286. 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. 2.98198159e+00 -2.15587238e-01 9.82940366e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012548518 -0.015566523 -0.058785603 -0.063200613 0.016071551 0.021524071 0.032305407 0.007012082 0.050870711 0.017643109 -0.015195342 -0.053949769 0.025814370 -0.008156070 -0.002364750 -0.003424209 0.005001930 -0.004370621 -0.004326254 -0.007209883 -0.002669593 0.000955424 0.004565103 -0.000951618 0.039665923 -0.002064445 0.022053418 -0.053935540 0.014653263 0.023451325 -0.006071961 0.003950440 0.003509135 -0.000624314 -0.004579298 -0.005418348 0.004097059 -0.005053096 0.003534929 0.004733746 0.001280563 0.002538368 -0.002910446 -0.005060278 0.003446259 -0.000073160 -0.000579927 -0.005581018 0.003084442 0.004996249 -0.002262693 -0.000350523 0.003385450 0.007091946 -0.006093743 0.002420181 -0.002000280 0.000162765 0.000128051 0.000334130 0.063200613 0.019478301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -493.897893940032 -493.897915338507 -0.000021398475 -493.897908769661 0.000006568845 -493.897915975063 -0.000007205401 -493.897916138912 -0.000000163850 -493.897916267355 -0.000000128443 -493.897916273298 -0.000000005942 -493.897916273667 -0.000000000369 -493.897916273696 -0.000000000029 -493.897916273709 -0.000000000013 -493.897916274 10 4.916852934023e+02 -2.229508219117e+03 7.056194030599e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27403056. 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. (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 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 -18.839103 -18.757647 -14.130893 -14.100603 -10.022867 -9.988702 -9.963577 -9.925935 -9.918749 -9.904616 -1.069660 -0.962926 -0.918842 -0.767842 -0.758788 -0.691849 -0.639834 -0.591461 -0.577517 -0.542425 -0.498307 -0.460930 -0.445628 -0.418765 -0.405357 -0.399938 -0.381539 -0.373633 -0.358486 -0.343595 -0.341867 -0.332752 -0.326568 -0.322016 -0.313832 -0.302545 -0.232749 -0.202534 -0.101794 0.004384 0.012143 0.041076 0.064599 0.071782 0.087006 0.096105 0.102664 0.107921 0.115822 0.133486 0.145621 0.155382 0.160513 0.169825 0.175465 0.179186 0.191434 0.195967 0.220814 0.232755 0.246548 0.251901 0.272621 0.293189 0.306156 0.315419 0.327581 0.334553 0.345671 0.361940 0.376897 0.392095 0.407743 0.421056 0.437639 0.456177 0.470306 0.491794 0.520099 0.551503 0.607933 0.616228 0.637679 0.691660 0.723777 0.731617 0.771284 0.791805 0.797914 0.831344 0.865868 0.882584 0.925216 0.939814 0.972359 1.023695 1.030487 1.053785 1.068654 1.078701 1.107626 1.124230 1.134523 1.190871 1.210657 1.286747 1.339565 1.403003 1.637133 1.665829 22.306884 22.452652 22.556922 22.577739 22.606255 22.629170 31.309406 31.409908 41.456187 41.531076 29.115988 29.117343 22.044234 22.049128 15.957286 15.959453 15.955224 15.957886 15.956255 15.957416 2.185251 2.640498 2.512324 1.545630 2.091423 1.410654 1.670891 1.492112 1.875241 1.642916 1.233258 1.293026 1.465906 1.236134 1.175199 1.142433 1.921940 1.747712 1.351178 1.597450 2.057231 1.431882 1.487695 1.483671 1.644757 1.908313 2.489763 2.037944 2.337258 2.131841 2.867101 1.844270 1.315762 2.139494 1.399633 1.437815 1.610844 1.543456 1.528719 1.216069 0.992730 1.486692 1.139359 1.369298 1.420591 1.464035 1.183168 1.374954 1.377648 1.344769 1.580446 1.397811 1.363673 1.629700 1.317995 1.720989 1.958319 2.219838 1.988043 1.674625 2.032344 2.058722 2.344600 2.145398 2.049034 2.188858 2.149214 1.738825 2.828014 2.121919 2.186808 2.245589 2.617615 2.536176 2.406817 2.531262 2.620605 2.643254 2.651875 2.687003 2.917329 2.841353 2.926501 2.911902 3.036447 2.773161 2.732390 2.727747 2.582730 2.862525 2.748355 2.750908 2.780942 2.625530 2.932631 3.421090 2.941603 3.536655 5.078450 5.219330 57.409156 57.417793 57.392673 57.404078 57.384330 57.375413 80.100159 80.049230 105.846086 105.844345 4.916852934023D+02 PT738.800S 2017-07-30T07:42:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13277 0.85881 0.98822 0.92635 0.93592 1.20809 1.15538 0.20118 0.44815 0.35762 1.13255 0.85913 0.98209 0.84290 1.05244 1.08767 1.23184 0.21367 0.38045 0.42342 1.15942 0.83079 0.86420 0.65701 1.02522 1.04218 0.95918 0.10873 0.37153 0.00370 1.16052 0.82955 0.95543 0.91082 0.78478 0.97279 0.90967 0.05915 0.28100 0.13287 1.17443 0.81408 0.74368 0.55392 0.72142 0.91514 0.93469 0.01218 0.02086 0.13897 1.17429 0.81427 0.72582 0.62347 0.89197 0.85703 0.91320 0.14781 0.04360 0.16850 1.17422 0.81434 0.72538 0.70509 0.92659 0.84911 0.94261 0.20114 0.11508 0.22400 1.17423 0.81439 0.72338 0.69318 0.92794 0.86257 0.91961 0.23179 0.12534 0.20973 1.17418 0.81454 0.75191 0.43848 0.82726 0.89890 0.92690 0.04051 0.25877 0.15729 1.17463 0.81409 0.80107 0.25845 0.90383 0.79406 0.76059 0.06303 0.17301 0.11111 0.51563 0.26676 0.51017 0.25157 0.51163 0.28270 0.50810 0.27126 0.50859 0.25842 0.50693 0.24570 0.50968 0.26026 0.50999 0.28436 0.50911 0.25519 0.50509 0.20000 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 N N C C C C C C H H H H H H H H H H -0.212481 -0.206173 -0.021967 0.003413 -0.029375 -0.359952 -0.677562 -0.682171 -0.288736 0.146133 0.217610 0.238262 0.205677 0.220636 0.232992 0.247368 0.230058 0.205654 0.235702 0.294912 0.00000 2.77890746e+00 -1.69767711e-01 1.10737051e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0633 -0.4315 2.8147 7.6157 -71.8238 -58.2537 -60.1256 0.9591 0.2123 -1.4656 -8.4228 5.1474 3.2754 0.9591 0.2123 -1.4656 51.5896 -5.0182 8.6676 -4.3110 -8.9538 -4.7663 -3.9308 1.4938 -2.1342 0.0826 -1590.5454 -468.3633 -239.8032 17.4616 29.1069 -5.2068 -0.7690 -5.0076 8.1183 -303.2660 -280.9543 -119.4749 -8.0951 -0.5183 -2.6919 0 -493.8979163 8.771E-9 6.298E-5 -6.2621146,3.8269438,2.4351708,0.7130736,0.1578077,-1.0896295 C01 [X(C6H10N2O2)] 2.7789075 -0.1697677 1.1073705 @ -0.000233225 0.000050192 -0.000055609 0.000014619 -0.000005008 0.000042664 -0.000165177 0.000111703 -0.000053195 0.000200099 -0.000075544 0.000060846 0.000166051 -0.000041369 0.000072232 0.000002803 0.000042895 -0.000027294 -0.000037819 -0.000034200 0.000001416 -0.000001074 -0.000012943 -0.000006820 0.000019632 -0.000070511 0.000112359 0.000005741 0.000011532 -0.000143537 -0.000013831 0.000033865 -0.000002332 -0.000014455 -0.000009688 0.000005892 -0.000002548 -0.000018212 -0.000007136 -0.000002080 0.000009415 0.000004948 0.000008660 0.000013393 0.000009551 -0.000001022 0.000013291 0.000005181 0.000009669 -0.000006501 0.000001823 -0.000005830 0.000000218 -0.000009869 0.000006271 -0.000012122 -0.000011075 0.000043518 -0.000000408 -0.000000044 132.07639999999998 AuxInfo=1/0/N:8,7,6,9,5,10,4,3,2,1/CRV:4.3,6.3,7.2,9.1/rA:20OO1NN2CCCCC3C3HHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s6;s3;s1s2s9;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000103010 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:8,7,6,9,5,10,4,3,2,1/CRV:4.3,6.3,7.2,9.1/rA:20OO1NN2CCCCC3C3HHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s6;s3;s1s2s9;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26947.inp" -scrdir="/scratch/" chk=000103010-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 000103010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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| 0.000220 0.000064 0.123248 0.032584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.927143e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 538.3056342415 120 280 120 38 38 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 0 132.07639999999998 AuxInfo=1/0/N:8,7,6,9,5,10,4,3,2,1/CRV:4.3,6.3,7.2,9.1/rA:20OO1NN2CCCCC3C3HHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s6;s3;s1s2s9;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.428663 0.000000 2.193489 3.516659 0.000000 1.421521 3.589811 1.362236 0.000000 3.620680 4.958126 1.502116 2.449811 0.000000 4.241345 5.823862 2.502227 2.981934 1.548845 0.000000 4.248694 5.771365 2.488179 3.022164 1.542416 2.577788 0.000000 4.503747 5.701156 3.038295 3.580348 2.590757 1.542090 3.963493 0.000000 2.302144 2.495870 1.368115 2.310962 2.567778 3.620885 3.560604 3.740130 0.000000 1.550651 1.239755 2.283324 2.434937 3.745930 4.624880 4.581820 4.648327 1.429711 0.000000 4.263109 5.099381 2.078888 3.316768 1.106086 2.178430 2.182478 2.792693 2.604079 3.987815 0.000000 4.025956 5.969462 2.759988 2.700303 2.171313 1.105601 2.807684 2.186645 4.032002 4.770312 3.083058 0.000000 5.289628 6.837513 3.434405 3.979561 2.148133 1.106896 2.745884 2.183784 4.520767 5.633401 2.516310 1.778908 0.000000 5.316852 6.788686 3.442249 4.044655 2.174894 2.830326 1.103814 4.248372 4.469489 5.599839 2.517829 3.179420 2.543230 0.000000 4.307068 5.524435 2.723217 3.337332 2.199267 3.538371 1.103784 4.782826 3.470444 4.437148 2.532775 3.813127 3.766728 1.789850 0.000000 4.076217 5.957438 2.784648 2.787850 2.188679 2.825322 1.102868 4.282628 4.013042 4.768151 3.100635 2.604614 3.083623 1.792279 1.790483 0.000000 5.317648 6.626538 4.047764 4.382970 3.540244 2.188035 4.760857 1.104099 4.803720 5.607685 3.798896 2.531245 2.515817 4.915880 5.680459 4.951824 0.000000 5.080600 5.876350 3.410143 4.262747 2.855738 2.202801 4.277697 1.106449 3.820311 4.897855 2.606996 3.114745 2.556031 4.447838 4.972564 4.834208 1.784608 0.000000 3.762145 4.864490 2.752953 3.113968 2.890905 2.201789 4.331117 1.104621 3.258283 3.900142 3.181745 2.546498 3.111453 4.850529 5.026804 4.550917 1.781010 1.789305 0.000000 3.372274 3.018254 2.158411 3.325012 2.873534 3.984858 3.895879 3.976546 1.083573 2.260902 2.462257 4.627586 4.728793 4.636710 3.709456 4.580197 5.067465 3.745857 3.651902 0.000000 C6H10N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:8,7,6,9,5,10,4,3,2,1/CRV:4.3,6.3,7.2,9.1/rA:20OO1NN2CCCCC3C3HHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s6;s3;s1s2s9;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 2.3533024 0.8291191 0.7481868 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= 3102 LenP2D= 11191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.69D-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= 119 119 119 119 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.606281835524 -493.594442578319 0.011839257205 -493.614878264763 -0.020435686444 -493.094271904086 0.520606360677 -493.884107438107 -0.789835534021 -493.885270317448 -0.001162879341 -493.894882993039 -0.009612675590 -493.897739374166 -0.002856381128 -493.897827562995 -0.000088188829 -493.897840216399 -0.000012653404 -493.897841655369 -0.000001438970 -493.897907258109 -0.000065602740 -493.897906487802 0.000000770308 -493.897907388687 -0.000000900885 -493.897907353941 0.000000034746 -493.897907399602 -0.000000045661 -493.897907400573 -0.000000000971 -493.897907400732 -0.000000000159 -493.897907400763 -0.000000000031 -493.897907400758 0.000000000005 -493.897907401 20 4.916852917378e+02 -2.229508261869e+03 7.056194284889e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27403256. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27399192. 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= 4.95D-15 1.59D-09 XBig12= 2.14D+02 9.37D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.95D-15 1.59D-09 XBig12= 1.81D+02 2.57D+00. 60 vectors produced by pass 2 Test12= 4.95D-15 1.59D-09 XBig12= 6.84D-01 1.16D-01. 60 vectors produced by pass 3 Test12= 4.95D-15 1.59D-09 XBig12= 3.87D-04 2.05D-03. 35 vectors produced by pass 4 Test12= 4.95D-15 1.59D-09 XBig12= 6.25D-08 2.40D-05. 5 vectors produced by pass 5 Test12= 4.95D-15 1.59D-09 XBig12= 3.74D-12 1.80D-07. 1 vectors produced by pass 6 Test12= 4.95D-15 1.59D-09 XBig12= 4.35D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 281 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.774 7.502 66.683 -5.677 -3.551 78.062 217.418 28.205 97.478 -43.466 -26.585 213.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT544.600S 2017-07-30T07:45:17.000+02:00 -18.83910 -18.75765 -14.13090 -14.10060 -10.02287 -9.98870 -9.96358 -9.92593 -9.91875 -9.90462 -1.06966 -0.96293 -0.91884 -0.76784 -0.75879 -0.69185 -0.63983 -0.59146 -0.57752 -0.54242 -0.49831 -0.46093 -0.44563 -0.41876 -0.40536 -0.39994 -0.38154 -0.37363 -0.35849 -0.34359 -0.34187 -0.33275 -0.32657 -0.32202 -0.31383 -0.30255 -0.23275 -0.20253 -0.10179 0.00438 0.01214 0.04107 0.06460 0.07178 0.08701 0.09610 0.10266 0.10792 0.11582 0.13349 0.14562 0.15538 0.16051 0.16983 0.17546 0.17918 0.19143 0.19597 0.22082 0.23275 0.24655 0.25190 0.27262 0.29319 0.30614 0.31542 0.32757 0.33455 0.34567 0.36193 0.37690 0.39209 0.40773 0.42105 0.43763 0.45618 0.47030 0.49179 0.52009 0.55150 0.60793 0.61623 0.63768 0.69165 0.72378 0.73162 0.77128 0.79180 0.79792 0.83135 0.86587 0.88259 0.92521 0.93981 0.97236 1.02369 1.03049 1.05378 1.06865 1.07870 1.10762 1.12423 1.13452 1.19088 1.21065 1.28675 1.33956 1.40299 1.63713 1.66583 22.30688 22.45265 22.55692 22.57774 22.60626 22.62917 31.30940 31.40991 41.45619 41.53108 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 N N C C C C C C H H H H H H H H H H -0.212481 -0.206174 -0.021968 0.003421 -0.029445 -0.359922 -0.677485 -0.682154 -0.288731 0.146131 0.217613 0.238257 0.205676 0.220624 0.232982 0.247355 0.230054 0.205646 0.235694 0.294908 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.212481 -0.206174 -0.021968 0.003421 0.188167 0.084011 0.023475 -0.010759 0.006177 0.146131 0.00000 -2.77810051e+00 -2.30639098e-01 -1.09837503e+00 1.11773971e+02 7.50188168e+00 6.66834645e+01 -5.67706738e+00 -3.55098514e+00 7.80624808e+01 -19.7545 -11.5982 -6.5321 -0.0010 -0.0010 -0.0005 18.2045 64.3879 123.1057 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 16.2576 64.1281 123.0536 183.0574 200.9323 204.0145 238.6150 257.3410 342.0806 397.5773 453.6528 478.1275 532.2998 599.5990 611.0670 642.1064 691.0032 735.5195 794.9151 837.4371 907.0801 962.8801 987.3806 1008.1902 1033.2599 1073.0224 1101.6904 1123.8241 1148.4997 1169.9001 1238.8248 1279.4236 1292.2608 1341.9653 1387.5997 1395.8983 1398.9103 1433.2567 1458.0336 1468.5732 1477.0757 1480.0183 1484.5462 1772.7090 2983.4127 2997.8093 3001.3649 3022.8456 3054.9350 3081.7900 3089.4463 3098.9450 3108.8394 3276.0077 5.4706 2.6743 2.2154 2.1308 2.8133 1.1505 1.5056 4.3207 4.3266 4.2413 4.2946 5.3854 6.8322 2.9322 5.8597 1.5017 3.5881 6.5030 1.3273 2.0594 5.6331 1.3555 2.4285 1.9651 2.7302 2.2854 4.2296 2.4830 1.9265 2.3477 1.5178 1.4198 1.3214 1.5176 1.5478 1.2183 1.3885 3.4075 1.0738 1.0525 1.0519 1.0659 1.0478 12.0338 1.0368 1.0423 1.0541 1.0864 1.1000 1.1002 1.1000 1.1003 1.1009 1.0982 0.0009 0.0065 0.0198 0.0421 0.0669 0.0282 0.0505 0.1686 0.2983 0.3950 0.5207 0.7254 1.1406 0.6211 1.2892 0.3648 1.0094 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