Gaussian 09 GINC-KIMIK2065 CBGUSER 000104382 EM64L-G09RevD.01 28-Jul-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 154.10179999999997 0 1 AuxInfo=1/0/N:9,5,7,8,10,11,4,12,6,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1/rA:21O1O1N2C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;;;s1s4s5;s4;s4;s5;s7;s8;s3s10s11;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26925.inp" -scrdir="/scratch/" chk=000104382.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 4 4 5 5 5 5 7 7 8 8 9 9 9 10 10 11 11 6 3 12 6 7 8 6 9 13 14 10 15 11 16 17 18 19 12 20 12 21 1.248 1.24 1.3729 1.4544 1.3948 1.3949 1.5391 1.5207 1.0954 1.0955 1.3949 1.0853 1.395 1.0868 1.095 1.0943 1.095 1.3948 1.0879 1.3948 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 6 6 7 6 6 6 9 9 13 1 1 4 4 4 10 4 4 11 5 5 5 17 17 18 7 7 12 8 8 12 3 3 10 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 11 11 11 12 12 12 12 7 8 8 9 13 14 13 14 14 4 5 5 10 15 15 11 16 16 17 18 19 18 19 19 12 20 20 12 21 21 10 11 11 113.7067 120.0061 119.9889 120.005 113.5514 108.4901 108.5212 108.4473 108.2887 109.4921 120.7888 119.265 119.9462 119.9945 122.5741 117.4314 119.9961 121.4104 118.5935 110.9753 110.4171 110.9686 108.2594 107.8465 108.2671 120.0031 119.016 120.9809 119.9986 118.994 121.0074 120.027 119.9703 120.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 7 8 8 6 6 8 8 6 6 7 7 9 9 13 13 14 14 6 6 6 13 13 13 14 14 14 4 4 15 15 4 4 16 16 7 7 20 20 8 8 21 21 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 10 11 1 5 1 5 10 15 10 15 11 16 11 16 1 4 1 4 1 4 17 18 19 17 18 19 17 18 19 12 20 12 20 12 21 12 21 3 11 3 11 3 10 3 10 -89.9935 90.0572 -179.9536 0.0169 0.0306 -179.9989 179.999 0.0413 0.0147 -179.9429 -179.9849 -0.0015 -0.0007 179.9828 -0.7626 179.2665 119.8835 -60.0874 -121.2294 58.7997 60.066 -179.8843 -59.8293 -60.6042 59.4455 179.5005 -179.336 -59.2863 60.7687 -0.0193 -179.9739 179.9405 -0.0141 -0.0088 179.9762 -179.9927 -0.0077 -179.9395 0.0099 0.0142 179.9635 179.9535 0.0042 -0.0311 -179.9805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3802 LenP2D= 13402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.93D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00490 0.00987 0.01372 0.01917 0.02058 0.02136 0.02153 0.02158 0.02162 0.02222 0.02259 0.02306 0.02900 0.04136 0.05040 0.05632 0.05652 0.09324 0.12872 0.14003 0.15414 0.15880 0.15998 0.16009 0.16012 0.16114 0.17301 0.21669 0.21981 0.22937 0.23750 0.24686 0.25049 0.25254 0.26400 0.27848 0.30359 0.33982 0.34031 0.34210 0.34245 0.34268 0.34931 0.35087 0.35132 0.35311 0.35648 0.38408 0.42299 0.43029 0.45982 0.46414 0.46583 0.49236 0.77255 0.83229 RFO step: Lambda=-3.64151329D-07. 1 2 0.00085504 0.00000086 0.00000052 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.38914 2.42593 2.76945 2.85932 2.69623 2.68706 2.89054 2.90573 2.09769 2.09699 2.65194 2.06824 2.65610 2.06823 2.08456 2.08665 2.08476 2.68517 2.06998 2.68085 2.06960 1.99870 2.13436 2.06101 2.08782 1.97634 1.88974 1.89356 1.92813 1.92910 1.84149 2.09110 2.11794 2.07415 2.10385 2.09556 2.08378 2.09854 2.06045 2.12420 1.93663 1.92784 1.93672 1.89638 1.86878 1.89580 2.07842 2.13112 2.07364 2.08480 2.12997 2.06841 2.16596 2.00428 2.11295 -0.00023 -3.14143 -3.13946 0.00118 0.00155 -3.14099 3.14111 0.00068 0.00010 -3.14033 -3.14133 0.00010 -0.00030 3.14113 -0.00082 -3.14145 2.14357 -0.99706 -2.14924 0.99332 1.03373 3.13795 -1.04169 -1.08926 1.01495 3.11850 -3.12078 -1.01657 1.08698 0.00023 3.14127 3.14067 -0.00148 0.00016 3.14149 -3.14127 0.00005 -3.14156 -0.00038 0.00057 -3.14144 3.14140 0.00018 0.00006 -3.14115 0.00002 -0.00023 -0.00014 0.00004 -0.00008 -0.00001 -0.00005 -0.00001 -0.00004 0.00009 0.00005 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00009 -0.00007 -0.00003 0.00001 -0.00001 -0.00001 0.00006 -0.00005 -0.00002 0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00007 0.00006 0.00007 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00036 -0.00005 0.00001 -0.00002 0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00003 -0.00006 0.00003 -0.00001 0.00001 0.00006 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00004 -0.00003 -0.00066 -0.00053 0.00000 0.00002 0.00004 0.00006 0.00007 0.00009 0.00003 0.00005 -0.00008 -0.00001 -0.00004 0.00002 0.00013 0.00011 0.00005 0.00004 0.00011 0.00009 -0.00004 -0.00005 -0.00006 0.00006 0.00006 0.00004 -0.00001 -0.00002 -0.00003 0.00002 0.00013 0.00001 0.00011 0.00000 -0.00004 -0.00007 -0.00011 0.00007 -0.00007 -0.00003 -0.00017 -0.00007 0.00006 -0.00004 0.00009 0.00002 -0.00031 -0.00040 0.00016 -0.00021 0.00000 -0.00023 -0.00003 -0.00017 0.00029 0.00018 -0.00001 -0.00003 -0.00001 0.00010 0.00004 -0.00002 0.00001 0.00008 0.00013 0.00003 0.00014 -0.00007 -0.00009 0.00016 0.00011 0.00153 -0.00111 0.00026 -0.00060 -0.00019 -0.00003 0.00018 -0.00015 -0.00012 0.00040 -0.00027 -0.00006 0.00017 -0.00011 0.00013 -0.00011 0.00021 -0.00021 -0.00013 0.00011 0.00009 0.00001 -0.00011 0.00005 -0.00003 -0.00002 0.00001 0.00010 -0.00012 0.00049 0.00004 -0.00134 -0.00138 -0.00109 -0.00113 -0.00021 -0.00100 -0.00047 -0.00126 0.00051 0.00022 0.00076 0.00046 -0.00133 -0.00129 0.00018 0.00022 0.00017 0.00021 0.00288 0.00262 0.00282 0.00064 0.00038 0.00058 0.00108 0.00082 0.00102 -0.00010 0.00025 0.00068 0.00104 -0.00047 -0.00018 -0.00016 0.00012 -0.00007 0.00040 -0.00042 0.00006 0.00031 -0.00012 0.00004 -0.00039 0.00003 -0.00029 -0.00076 0.00010 -0.00021 -0.00002 -0.00018 -0.00002 -0.00017 0.00029 0.00016 -0.00001 -0.00004 0.00000 0.00009 0.00004 -0.00002 0.00000 0.00009 0.00014 0.00003 0.00015 -0.00007 -0.00005 0.00013 0.00008 0.00147 -0.00108 0.00025 -0.00058 -0.00013 -0.00002 0.00018 -0.00016 -0.00010 0.00039 -0.00029 -0.00004 0.00020 -0.00015 0.00013 -0.00013 0.00021 -0.00021 -0.00011 0.00011 0.00010 -0.00002 -0.00009 0.00006 -0.00006 0.00000 0.00000 0.00015 -0.00015 -0.00017 -0.00049 -0.00134 -0.00137 -0.00105 -0.00108 -0.00014 -0.00092 -0.00044 -0.00121 0.00043 0.00020 0.00071 0.00049 -0.00120 -0.00117 0.00023 0.00026 0.00028 0.00031 0.00284 0.00257 0.00276 0.00070 0.00043 0.00062 0.00106 0.00080 0.00098 -0.00008 0.00038 0.00069 0.00115 -0.00047 -0.00022 -0.00023 0.00001 0.00000 0.00033 -0.00045 -0.00012 0.00024 -0.00006 0.00001 -0.00029 2.38917 2.42564 2.76868 2.85942 2.69602 2.68704 2.89036 2.90571 2.09753 2.09727 2.65210 2.06823 2.65607 2.06823 2.08466 2.08669 2.08474 2.68517 2.07006 2.68099 2.06963 1.99885 2.13428 2.06096 2.08794 1.97642 1.89121 1.89248 1.92838 1.92852 1.84136 2.09108 2.11812 2.07399 2.10374 2.09595 2.08349 2.09850 2.06065 2.12404 1.93676 1.92770 1.93693 1.89617 1.86867 1.89591 2.07852 2.13111 2.07356 2.08486 2.12992 2.06841 2.16596 2.00443 2.11280 -0.00040 3.14127 -3.14080 -0.00018 0.00051 3.14112 3.14097 -0.00024 -0.00033 -3.14154 -3.14090 0.00031 0.00041 -3.14156 -0.00202 3.14056 2.14380 -0.99680 -2.14896 0.99363 1.03657 3.14052 -1.03893 -1.08856 1.01539 3.11912 -3.11972 -1.01577 1.08796 0.00015 -3.14153 3.14136 -0.00032 -0.00031 3.14126 -3.14150 0.00007 -3.14155 -0.00005 0.00013 -3.14155 -3.14155 0.00012 0.00007 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000039 0.003158 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.565055e-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 R21 1 2 3 4 4 4 5 5 5 5 7 7 8 8 9 9 9 10 10 11 11 6 3 12 6 7 8 6 9 13 14 10 15 11 16 17 18 19 12 20 12 21 1.2643 1.2837 1.4655 1.5131 1.4268 1.4219 1.5296 1.5376 1.1101 1.1097 1.4033 1.0945 1.4056 1.0945 1.1031 1.1042 1.1032 1.4209 1.0954 1.4186 1.0952 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 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 2 6 6 7 6 6 6 9 9 13 1 1 4 4 4 10 4 4 11 5 5 5 17 17 18 7 7 12 8 8 12 3 3 10 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 11 11 11 12 12 12 12 7 8 8 9 13 14 13 14 14 4 5 5 10 15 15 11 16 16 17 18 19 18 19 19 12 20 20 12 21 21 10 11 11 114.5169 122.2896 118.0872 119.6231 113.2361 108.2743 108.4932 110.4739 110.5296 105.5096 119.8113 121.3488 118.8398 120.5415 120.0668 119.3917 120.2375 118.055 121.7075 110.9608 110.4569 110.9657 108.6543 107.0735 108.6214 119.0846 122.1043 118.8111 119.4504 122.0385 118.5111 124.1003 114.8367 121.063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-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 D42 D43 D44 2 2 7 7 8 8 6 6 8 8 6 6 7 7 9 9 13 13 14 14 6 6 6 13 13 13 14 14 14 4 4 15 15 4 4 16 16 7 7 20 20 8 8 21 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 12 12 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 10 11 1 5 1 5 10 15 10 15 11 16 11 16 1 4 1 4 1 4 17 18 19 17 18 19 17 18 19 12 20 12 20 12 21 12 21 3 11 3 11 3 10 3 -0.0132 180.0093 -179.8778 0.0679 0.0891 180.0347 179.9724 0.0389 0.006 -179.9274 -179.9852 0.006 -0.0174 -180.0263 -0.0472 180.008 122.8172 -57.1275 -123.1423 56.913 59.2286 179.7912 -59.6844 -62.4099 58.1526 178.677 -178.8078 -58.2452 62.2792 0.0133 -180.0184 179.9471 -0.0845 0.0092 179.9939 -179.9816 0.0031 -179.9979 -0.0217 0.0327 -179.9911 -180.0112 0.0105 0.0035 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:9,5,7,8,10,11,4,12,6,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1/rA:21O1O1N2C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;;;s1s4s5;s4;s4;s5;s7;s8;s3s10s11;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.933235 0.000000 6.346892 1.240005 0.000000 2.351836 4.798006 4.162665 0.000000 2.409222 7.104060 6.523390 2.592068 0.000000 1.248040 6.220750 5.617063 1.454398 1.539076 0.000000 3.603754 4.297111 3.670034 1.394841 2.922938 2.467768 0.000000 2.793764 4.296871 3.669587 1.394896 3.871215 2.467602 2.416044 0.000000 2.773703 8.549617 7.982063 3.911170 1.520691 2.559613 4.431616 5.026209 0.000000 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13251 0.85917 0.97500 0.86176 1.30218 1.12813 0.94700 0.40325 0.25259 0.34953 1.13275 0.85880 1.00077 0.90931 1.35591 0.84849 1.08240 0.42782 0.30868 0.22699 1.16012 0.82979 0.93803 0.82041 1.02435 0.69969 1.06344 0.11730 0.19609 0.14049 1.17428 0.81379 0.75925 0.41841 0.92537 0.93115 0.79470 -0.09432 -0.28690 0.22124 1.17421 0.81416 0.72642 0.62333 0.88369 0.89183 0.92384 0.08697 0.17369 0.18774 1.17459 0.81374 0.79375 0.32866 0.93202 0.88305 0.66740 0.03190 0.07801 0.17663 1.17435 0.81395 0.75490 0.55902 0.93471 0.95113 0.74480 0.04453 0.12326 0.23027 1.17437 0.81398 0.75750 0.54177 0.92738 0.96527 0.72980 0.08135 0.15676 0.20129 1.17420 0.81433 0.72450 0.68584 0.85816 0.93056 0.93855 0.12852 0.18988 0.24425 1.17432 0.81403 0.74967 0.54772 0.92605 0.93269 0.78265 0.09906 0.13646 0.23697 1.17433 0.81404 0.75077 0.55374 0.93752 0.92328 0.77867 0.09569 0.10732 0.23776 1.17427 0.81383 0.78210 0.28232 0.86820 0.95868 0.81439 -0.05207 -0.15517 0.20427 0.51389 0.25408 0.51394 0.25461 0.51994 0.21499 0.51165 0.19731 0.51222 0.25546 0.51480 0.27167 0.51223 0.25583 0.51499 0.23108 0.51452 0.22870 -0.9535 2.3108 0.4870 2.5468 -84.4978 -64.1148 -72.4415 -9.6889 0.9927 0.0707 -10.8131 9.5699 1.2432 -9.6889 0.9927 0.0707 -26.2583 -2.5754 -0.9860 30.4613 13.1834 6.6105 -1.7037 -3.0398 1.2676 1.7420 -3270.5863 -426.9858 -116.0834 -62.1902 10.9154 12.3621 0.4031 -6.7399 -0.1175 -557.6088 -527.4326 -100.5486 0.0945 -2.8149 10.7683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:9,5,7,8,10,11,4,12,6,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1/rA:21O1O1N2C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;;;s1s4s5;s4;s4;s5;s7;s8;s3s10s11;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.337265 0.000000 6.467232 1.283747 0.000000 2.406216 5.007809 4.281340 0.000000 2.439316 7.208566 6.719708 2.619527 0.000000 1.264279 6.504976 5.792175 1.513086 1.529608 0.000000 3.706267 4.194395 3.808852 1.426783 3.016067 2.575199 0.000000 2.815494 4.749533 3.734919 1.421933 3.906323 2.517389 2.462364 0.000000 2.813778 8.728094 8.185421 3.963968 1.537646 2.561226 4.543427 5.077671 0.000000 4.863630 2.794883 2.549864 2.457651 4.419323 3.857562 1.403347 2.842894 5.946150 0.000000 4.220884 3.571918 2.430410 2.451610 5.070727 3.817877 2.835115 1.405550 6.365423 2.472213 0.000000 5.058447 2.314556 1.465528 2.819129 5.268577 4.331609 2.434555 2.439035 6.723260 1.420932 1.418647 0.000000 3.152587 6.999730 6.626345 2.854903 1.110052 2.153313 2.910917 4.190516 2.188751 4.245122 5.209408 5.223233 0.000000 3.156564 7.000435 6.627517 2.856741 1.109678 2.155893 2.911638 4.192783 2.189178 4.245816 5.211319 5.224473 1.767022 0.000000 4.055991 4.875544 4.704868 2.190496 2.641037 2.803129 1.094464 3.455172 4.154290 2.162133 3.929577 3.426772 2.358133 2.358530 0.000000 2.446011 5.722245 4.618274 2.164165 4.196619 2.674644 3.441933 1.094462 5.098610 3.936815 2.188710 3.444804 4.623431 4.626163 4.343381 0.000000 2.770685 9.106724 8.489178 4.262701 2.189689 2.825784 4.997586 5.223598 1.103102 6.371638 6.551360 7.033448 2.556399 3.109748 4.725806 5.104982 0.000000 3.906907 9.304943 8.884443 4.791782 2.184139 3.512835 5.122254 6.014077 1.104209 6.511321 7.236872 7.441776 2.522107 2.523356 4.520706 6.131369 1.793132 0.000000 2.777528 9.108451 8.491560 4.265471 2.189830 2.829411 4.998958 5.227379 1.103207 6.373134 6.554726 7.035829 3.109695 2.556318 4.726412 5.109722 1.774398 1.792847 0.000000 5.850017 2.497970 2.782059 3.463878 5.079175 4.762954 2.191618 3.937741 6.615515 1.095386 3.452164 2.172353 4.777419 4.777432 2.522774 5.031897 7.102485 7.042225 7.103236 0.000000 4.900598 3.857586 2.583273 3.457753 6.054692 4.708860 3.929650 2.192763 7.269854 3.450186 1.095186 2.166847 6.230982 6.233126 5.024071 2.561767 7.386243 8.192540 7.390074 4.332541 0.000000 2.9408618 0.4187964 0.3682799 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= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3781 LenP2D= 13283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.95D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.496437596556 -551.847294219497 0.649143377059 -552.398813270630 -0.551519051133 -550.501541380928 1.897271889702 -552.687786290828 -2.186244909899 -552.676080644808 0.011705646020 -552.735078904055 -0.058998259248 -552.740028161177 -0.004949257122 -552.740553023907 -0.000524862730 -552.740604712326 -0.000051688419 -552.740610868104 -0.000006155778 -552.740615540505 -0.000004672401 -552.740616868159 -0.000001327654 -552.740689619209 -0.000072751050 -552.740689772312 -0.000000153103 -552.740689741956 0.000000030356 -552.740689796108 -0.000000054152 -552.740689804971 -0.000000008863 -552.740689805239 -0.000000000269 -552.740689805281 -0.000000000042 -552.740689805302 -0.000000000021 -552.740689805296 0.000000000006 -552.740689805 22 5.509731492642e+02 -2.560407201163e+03 8.213223014459e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.75119866e-01 9.09149910e-01 1.91614574e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011028670 -0.026671529 -0.001460777 0.034557621 0.004359676 -0.044157421 0.034831401 0.001996317 0.041613368 -0.004156928 0.006873550 0.000263443 0.002312918 -0.007004218 -0.000543983 -0.025004830 0.014031270 -0.000948696 0.011208953 0.010863496 0.001777904 0.011339944 -0.011635335 0.001023033 -0.003424045 -0.003935552 -0.000181112 -0.001701582 0.017318547 0.002398110 -0.001899383 -0.018275324 0.001288661 -0.048557287 -0.002782788 -0.000776440 0.005260053 0.007506351 0.004314661 0.005815817 0.007896102 -0.002871710 -0.005357859 0.002577731 -0.000756921 -0.006735319 -0.002199954 -0.001045665 -0.002421793 -0.004050696 0.003021038 -0.003359145 0.006097262 -0.000001289 -0.001943164 -0.003753803 -0.003629573 0.004984444 0.003295401 0.000413048 0.005278856 -0.002506505 0.000260323 0.048557287 0.013753955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -552.772832569139 -552.772975335918 -0.000142766779 -552.772941822673 0.000033513245 -552.772993476417 -0.000051653744 -552.773003110991 -0.000009634574 -552.773058909782 -0.000055798791 -552.773058358697 0.000000551085 -552.773059120787 -0.000000762090 -552.773059114387 0.000000006400 -552.773059170384 -0.000000055997 -552.773059179541 -0.000000009157 -552.773059179858 -0.000000000317 -552.773059179902 -0.000000000044 -552.773059179913 -0.000000000011 -552.773059179901 0.000000000012 -552.773059180 15 5.501478526154e+02 -2.534698790375e+03 8.090424336882e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 V V V V V -18.814803 -18.775761 -14.107028 -10.009838 -9.964470 -9.955825 -9.949490 -9.947017 -9.946789 -9.941474 -9.925522 -9.896044 -1.044526 -0.970762 -0.822928 -0.753271 -0.721204 -0.714952 -0.663024 -0.601840 -0.586170 -0.552638 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13256 0.85913 0.97857 0.86805 1.30247 1.11631 0.94067 0.40688 0.25199 0.35012 1.13276 0.85888 0.99496 0.92850 1.32078 1.06279 0.89193 0.43165 0.24682 0.33640 1.16040 0.82952 0.95280 0.84791 0.96884 1.03892 0.69325 0.16467 0.10677 0.22945 1.17443 0.81382 0.75913 0.49097 0.90774 0.92322 0.75011 -0.08390 -0.26619 0.22615 1.17425 0.81419 0.72460 0.64285 0.88214 0.88490 0.91702 0.08910 0.16414 0.19018 1.17466 0.81377 0.79325 0.36110 0.91418 0.88057 0.65414 0.02907 0.06065 0.17889 1.17439 0.81398 0.75292 0.58148 0.93026 0.93672 0.74301 0.03362 0.11209 0.23906 1.17440 0.81401 0.75550 0.56383 0.92654 0.95345 0.72656 0.06688 0.13922 0.21020 1.17423 0.81436 0.72334 0.69792 0.84713 0.92798 0.93548 0.12695 0.19446 0.23881 1.17438 0.81402 0.75389 0.55853 0.92735 0.95137 0.72998 0.05951 0.12297 0.20794 1.17442 0.81399 0.75763 0.57648 0.93898 0.94097 0.71956 0.05672 0.11461 0.21898 1.17446 0.81390 0.77542 0.39609 0.84513 0.93700 0.78198 -0.01339 -0.09261 0.23309 0.50697 0.25687 0.50710 0.25624 0.51611 0.22992 0.50763 0.20420 0.50850 0.25871 0.51038 0.27555 0.50850 0.25898 0.50660 0.21778 0.50854 0.22544 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.206749 -0.205475 0.007480 0.304525 -0.483361 0.139723 -0.317514 -0.330599 -0.680663 -0.299938 -0.312335 0.148936 0.236166 0.236660 0.253962 0.288175 0.232782 0.214068 0.232520 0.275621 0.266016 0.00000 -1.16086282e+00 7.73282301e-01 -3.72917601e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9506 1.9655 -0.0948 3.5466 -89.9133 -66.7288 -70.0376 -11.2281 -0.3049 -0.2451 -14.3534 8.8311 5.5223 -11.2281 -0.3049 -0.2451 -69.8083 -7.5744 -3.4655 17.1009 7.0867 -3.7000 7.6054 -2.7066 -0.9063 -0.1691 -3533.6051 -478.1516 -85.1487 -133.0579 -42.2103 -35.0680 1.6908 -30.2721 3.5433 -635.5296 -506.8584 -103.8615 -0.8633 -10.3444 3.5844 0 -552.7730592 1.893E-9 8.35E-5 -10.6714004,6.5656811,4.1057193,-8.3478387,-0.2266945,-0.1822321 C01 [X(C9H9N1O2)] -1.1608628 0.7732823 -0.0372918 @ 0.000019997 -0.000032761 -0.000009110 -0.000098653 -0.000206781 0.000001304 -0.000040608 0.000235534 -0.000006875 0.000148447 0.000079651 0.000028199 0.000054603 -0.000076452 0.000375657 -0.000114213 0.000032573 -0.000141437 -0.000160194 -0.000081236 0.000046661 -0.000025794 -0.000004141 -0.000028387 0.000045519 0.000003288 -0.000112541 0.000046755 -0.000036013 -0.000054751 -0.000049097 -0.000018021 0.000015920 0.000159969 0.000029156 0.000016749 -0.000055701 0.000051089 -0.000071968 0.000044638 0.000004579 -0.000087983 0.000032013 0.000024222 -0.000038880 0.000009499 -0.000010671 -0.000012402 -0.000024507 -0.000004943 0.000026190 -0.000001042 0.000014419 0.000012266 -0.000007471 -0.000015742 0.000020537 0.000013598 0.000018481 0.000028448 0.000002245 -0.000006232 -0.000007599 154.10179999999997 AuxInfo=1/0/N:9,5,7,8,10,11,4,12,6,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1/rA:21O1O1N2C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;;;s1s4s5;s4;s4;s5;s7;s8;s3s10s11;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000104382 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:9,5,7,8,10,11,4,12,6,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1/rA:21O1O1N2C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;;;s1s4s5;s4;s4;s5;s7;s8;s3s10s11;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1230.inp" -scrdir="/scratch/" chk=000104382-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 000104382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 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| 0.000346 0.000083 0.004874 0.001490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.060418e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 622.7354234846 138 324 138 43 43 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 21 21 21 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 0 154.10179999999997 AuxInfo=1/0/N:9,5,7,8,10,11,4,12,6,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1/rA:21O1O1N2C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;;;s1s4s5;s4;s4;s5;s7;s8;s3s10s11;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.337265 0.000000 6.467232 1.283747 0.000000 2.406216 5.007809 4.281339 0.000000 2.439316 7.208566 6.719708 2.619528 0.000000 1.264280 6.504976 5.792175 1.513087 1.529608 0.000000 3.706268 4.194395 3.808853 1.426784 3.016067 2.575199 0.000000 2.815495 4.749533 3.734918 1.421933 3.906324 2.517390 2.462364 0.000000 2.813778 8.728094 8.185421 3.963968 1.537645 2.561226 4.543427 5.077671 0.000000 4.863630 2.794883 2.549865 2.457651 4.419323 3.857562 1.403347 2.842894 5.946150 0.000000 4.220885 3.571918 2.430409 2.451610 5.070727 3.817878 2.835116 1.405550 6.365423 2.472213 0.000000 5.058447 2.314556 1.465528 2.819128 5.268577 4.331609 2.434555 2.439034 6.723259 1.420933 1.418647 0.000000 3.152588 6.999729 6.626345 2.854904 1.110052 2.153312 2.910917 4.190516 2.188751 4.245121 5.209408 5.223232 0.000000 3.156565 7.000435 6.627517 2.856741 1.109678 2.155893 2.911638 4.192784 2.189178 4.245816 5.211319 5.224473 1.767022 0.000000 4.055991 4.875543 4.704868 2.190497 2.641037 2.803129 1.094463 3.455172 4.154290 2.162132 3.929577 3.426771 2.358133 2.358530 0.000000 2.446011 5.722245 4.618274 2.164165 4.196618 2.674644 3.441934 1.094463 5.098610 3.936815 2.188710 3.444804 4.623431 4.626163 4.343381 0.000000 2.770685 9.106724 8.489178 4.262701 2.189689 2.825783 4.997586 5.223599 1.103103 6.371638 6.551360 7.033448 2.556400 3.109748 4.725807 5.104981 0.000000 3.906906 9.304942 8.884443 4.791782 2.184138 3.512834 5.122254 6.014076 1.104209 6.511320 7.236871 7.441776 2.522107 2.523355 4.520706 6.131369 1.793131 0.000000 2.777527 9.108450 8.491560 4.265470 2.189829 2.829410 4.998957 5.227379 1.103207 6.373134 6.554727 7.035829 3.109695 2.556318 4.726412 5.109721 1.774397 1.792847 0.000000 5.850018 2.497970 2.782060 3.463878 5.079175 4.762954 2.191618 3.937741 6.615515 1.095386 3.452164 2.172353 4.777418 4.777432 2.522773 5.031897 7.102485 7.042224 7.103236 0.000000 4.900598 3.857586 2.583272 3.457752 6.054692 4.708860 3.929650 2.192763 7.269854 3.450186 1.095185 2.166847 6.230982 6.233126 5.024071 2.561768 7.386243 8.192540 7.390074 4.332541 0.000000 C9H9NO2 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 0 154.10179999999997 AuxInfo=1/0/N:9,5,7,8,10,11,4,12,6,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1/rA:21O1O1N2C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;;;s1s4s5;s4;s4;s5;s7;s8;s3s10s11;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.9408611 0.4187964 0.3682799 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= 4095 NPrTT= 21189 LenC2= 3781 LenP2D= 13283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.95D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.540956329438 -552.494506538286 0.046449791152 -550.188578440357 2.305928097930 -552.637408535961 -2.448830095604 -552.738408312604 -0.100999776643 -552.760001044934 -0.021592732330 -552.770690193513 -0.010689148579 -552.772767612327 -0.002077418814 -552.772861225411 -0.000093613084 -552.772933685045 -0.000072459634 -552.772994039872 -0.000060354826 -552.773016950003 -0.000022910132 -552.773018852538 -0.000001902535 -552.773056849085 -0.000037996547 -552.773056991661 -0.000000142576 -552.773056944107 0.000000047554 -552.773057019840 -0.000000075732 -552.773057041293 -0.000000021453 -552.773057041787 -0.000000000494 -552.773057041903 -0.000000000116 -552.773057041903 0.000000000000 -552.773057041903 0.000000000000 -552.773057042 22 5.501478543830e+02 -2.534698721314e+03 8.090423864042e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 6.90D+02 1.82D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 2.98D+02 4.02D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 1.07D+00 1.15D-01. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 1.96D-03 7.37D-03. 47 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 3.75D-07 6.51D-05. 10 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 3.21D-11 7.55D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 2.79D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 311 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.584 -9.885 110.186 -0.011 0.007 53.125 401.184 -67.645 257.857 -0.021 0.019 83.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT676.900S 2017-07-28T18:01:45.000+02:00 -18.81480 -18.77577 -14.10703 -10.00984 -9.96447 -9.95582 -9.94949 -9.94702 -9.94679 -9.94147 -9.92552 -9.89604 -1.04452 -0.97077 -0.82293 -0.75327 -0.72121 -0.71495 -0.66302 -0.60184 -0.58617 -0.55264 -0.51648 -0.47097 -0.45207 -0.44068 -0.43216 -0.42721 -0.41151 -0.40763 -0.38950 -0.37367 -0.36847 -0.35038 -0.33952 -0.33788 -0.33215 -0.32230 -0.31552 -0.26918 -0.26379 -0.22354 -0.18727 -0.16302 -0.10193 -0.07374 -0.01954 0.06332 0.07291 0.07955 0.09513 0.12317 0.12496 0.13762 0.13965 0.14464 0.14817 0.16345 0.17045 0.17941 0.18112 0.18215 0.19407 0.22498 0.24367 0.24747 0.25118 0.25957 0.28422 0.29024 0.29793 0.29897 0.31233 0.32086 0.32940 0.33734 0.34562 0.35298 0.36938 0.37118 0.38732 0.39072 0.40335 0.41232 0.42556 0.43950 0.44980 0.46932 0.47003 0.48707 0.53697 0.54495 0.56320 0.58263 0.59355 0.61403 0.62503 0.64158 0.67597 0.70084 0.71259 0.73159 0.75791 0.80239 0.85430 0.86820 0.88485 0.90123 0.93416 0.94176 0.97861 1.01777 1.03750 1.05685 1.07403 1.08332 1.11381 1.13479 1.17219 1.26183 1.29810 1.35489 1.38800 1.43461 1.57189 1.64507 22.25898 22.47362 22.53609 22.54722 22.57417 22.63819 22.64489 22.68692 22.74243 31.42298 41.44215 41.52069 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 21 O O N C C C C C C C C C H H H H H H H H H -0.206743 -0.205480 0.007483 0.304468 -0.483360 0.139688 -0.317430 -0.330581 -0.680659 -0.299968 -0.312304 0.148932 0.236168 0.236661 0.253947 0.288168 0.232781 0.214068 0.232524 0.275623 0.266015 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 N C C C C C C C C C -0.206743 -0.205480 0.007483 0.304468 -0.010531 0.139688 -0.063484 -0.042413 -0.001286 -0.024345 -0.046289 0.148932 0.00000 -1.14528881e+00 -7.97044046e-01 7.30931271e-04 1.87584174e+02 -9.88548864e+00 1.10186102e+02 -1.12623916e-02 7.08184785e-03 5.31246504e+01 -4.5686 -0.0001 0.0004 0.0006 5.3906 17.0217 45.4238 64.0068 91.4222 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 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