Gaussian 09 GINC-KIMIK2062 CBGUSER 000090295 EM64L-G09RevD.01 16-Jun-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 150.11309999999997 0 1 AuxInfo=1/0/N:12,8,11,10,7,5,4,9,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s2s5;s7s9;s6;s8s11;s5;s7;s8;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23518.inp" -scrdir="/scratch/" chk=000090295.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 000090295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 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 2 0 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 R22 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 12 6 21 9 19 20 4 6 7 5 8 9 13 11 10 14 12 15 10 16 12 17 18 1.3657 0.9725 1.4106 1.0113 1.0113 1.4153 1.4043 1.4046 1.4043 1.4044 1.3951 1.089 1.3952 1.3951 1.0877 1.3953 1.088 1.3916 1.0872 1.3918 1.0868 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 19 4 4 6 3 3 5 4 4 9 1 1 3 3 3 10 4 4 12 2 2 5 7 7 9 6 6 12 8 8 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 19 20 20 6 7 7 5 8 8 9 13 13 3 11 11 10 14 14 12 15 15 5 10 10 9 16 16 12 17 17 11 18 18 109.3045 120.0302 120.0513 119.9182 119.2808 119.27 121.4492 119.2808 119.276 121.4432 120.6758 119.8202 119.5041 121.3768 117.9471 120.6761 120.6715 121.1343 118.1942 120.6752 120.5516 118.7732 119.9344 120.0142 120.0514 120.0505 119.2408 120.7087 120.0484 120.858 119.0936 120.0434 119.9381 120.0184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 21 21 19 19 20 20 6 6 7 7 4 4 7 7 4 4 6 6 3 3 8 8 3 3 5 5 4 4 13 13 1 1 3 3 3 3 14 14 4 4 15 15 2 2 5 5 6 6 17 17 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 6 6 9 9 9 9 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 3 11 5 10 5 10 5 8 5 8 1 11 1 11 10 14 10 14 9 13 9 13 12 15 12 15 2 10 2 10 12 17 12 17 9 16 9 16 11 18 11 18 7 16 7 16 8 18 8 18 179.9883 0.0169 -179.9196 0.1179 -0.1143 179.9232 -179.9953 -0.0045 0.0045 179.9953 -179.9708 -0.0001 0.0294 -180.0 -0.0047 179.9952 179.9951 -0.005 -0.0046 -179.9925 -179.9952 0.017 0.0046 179.9985 179.9952 -0.0109 -179.9578 0.0047 0.0301 179.9926 179.9765 -0.0222 0.0048 -179.9939 0.0048 179.9894 -179.9951 -0.0105 0.0 179.9939 -179.994 -0.0001 179.9577 -0.0266 -0.0048 -179.9891 -0.0047 -179.9987 179.994 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 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= 3888 LenP2D= 13982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.62D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01551 0.01551 0.01967 0.01983 0.01996 0.02002 0.02085 0.02090 0.02092 0.02093 0.02097 0.02104 0.02145 0.02163 0.02167 0.02168 0.02179 0.02180 0.12823 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16150 0.16662 0.21712 0.22196 0.23198 0.23541 0.24190 0.24649 0.24999 0.25123 0.34927 0.35025 0.35060 0.35087 0.35178 0.35267 0.37184 0.39947 0.41459 0.42398 0.43853 0.44237 0.45121 0.45684 0.45750 0.45763 0.45831 0.45884 0.46689 0.48299 0.52639 0.53578 RFO step: Lambda=-1.73944295D-06. 1 2 0.00055432 0.00000050 0.00000052 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D46 D47 D48 D49 D50 2.66228 1.86923 2.63812 1.91868 1.91909 2.73933 2.71178 2.70511 2.69985 2.71678 2.66162 2.07447 2.64607 2.62977 2.06718 2.63797 2.07104 2.72437 2.07349 2.69999 2.07433 2.07081 1.92853 2.10807 2.10997 2.06514 2.07133 2.07631 2.13554 2.07718 2.07727 2.12873 2.11730 2.07276 2.09313 2.02455 2.13885 2.11979 2.11159 2.06781 2.10379 2.10183 2.08016 2.10119 2.12413 2.08156 2.07749 2.10650 2.09674 2.07995 2.08229 2.10510 2.09579 2.11385 2.09444 2.07490 -3.14159 0.00005 -3.14097 0.00075 -0.00056 3.14116 -3.14158 -0.00001 0.00002 3.14159 -3.14156 -0.00001 0.00002 3.14158 0.00000 3.14159 -3.14159 0.00000 -0.00003 -3.14159 3.14159 0.00002 0.00002 -3.14159 3.14159 -0.00002 -3.14146 0.00001 0.00011 3.14157 3.14156 -0.00002 0.00002 -3.14157 -0.00001 3.14156 3.14158 -0.00003 -0.00001 3.14157 -3.14159 0.00000 3.14148 -0.00010 0.00001 -3.14157 0.00000 -3.14159 3.14158 -0.00001 0.00039 -0.00024 0.00016 0.00001 -0.00002 -0.00041 -0.00031 0.00004 -0.00002 0.00008 -0.00002 -0.00008 0.00000 0.00007 -0.00004 0.00003 -0.00002 -0.00015 -0.00003 0.00017 -0.00009 -0.00006 -0.00032 -0.00002 0.00004 -0.00002 0.00001 0.00007 -0.00008 0.00007 0.00009 -0.00016 -0.00008 0.00003 0.00005 0.00008 -0.00019 0.00011 -0.00009 0.00010 0.00000 0.00000 -0.00002 0.00002 0.00004 -0.00009 0.00005 -0.00002 0.00008 -0.00006 -0.00004 0.00018 -0.00014 -0.00016 0.00014 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00059 0.00011 -0.00019 0.00000 0.00001 -0.00026 0.00005 -0.00004 -0.00013 0.00010 -0.00019 0.00001 -0.00037 -0.00026 -0.00001 -0.00034 -0.00002 0.00023 -0.00001 0.00017 -0.00014 -0.00001 -0.00007 0.00009 0.00022 -0.00031 -0.00012 -0.00002 0.00014 0.00014 -0.00002 -0.00012 -0.00002 -0.00010 0.00012 -0.00024 0.00000 0.00024 -0.00008 -0.00032 0.00040 0.00004 -0.00022 0.00018 0.00031 -0.00016 -0.00014 0.00012 0.00030 -0.00042 -0.00019 0.00027 -0.00008 0.00004 0.00019 -0.00023 -0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00057 -0.00051 0.00043 0.00003 -0.00004 -0.00090 -0.00073 0.00015 0.00003 0.00018 0.00007 -0.00022 0.00018 0.00030 -0.00011 0.00030 -0.00004 -0.00034 -0.00005 0.00041 -0.00016 -0.00015 -0.00210 -0.00017 0.00019 -0.00002 -0.00007 0.00032 -0.00025 0.00020 0.00028 -0.00048 -0.00038 0.00016 0.00022 0.00034 -0.00065 0.00031 -0.00037 0.00064 -0.00026 0.00006 -0.00009 0.00003 0.00003 -0.00033 0.00030 -0.00006 0.00032 -0.00027 -0.00003 0.00095 -0.00093 -0.00056 0.00060 -0.00004 0.00003 -0.00003 -0.00015 -0.00025 0.00021 0.00011 -0.00002 0.00001 -0.00003 -0.00001 -0.00005 0.00002 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00009 0.00001 -0.00007 0.00003 0.00005 0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 0.00007 0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00115 -0.00040 0.00024 0.00003 -0.00003 -0.00116 -0.00068 0.00011 -0.00009 0.00028 -0.00011 -0.00021 -0.00019 0.00004 -0.00012 -0.00004 -0.00006 -0.00011 -0.00006 0.00059 -0.00031 -0.00016 -0.00217 -0.00009 0.00042 -0.00033 -0.00019 0.00030 -0.00011 0.00034 0.00026 -0.00060 -0.00040 0.00007 0.00034 0.00010 -0.00066 0.00055 -0.00045 0.00031 0.00014 0.00011 -0.00031 0.00021 0.00034 -0.00050 0.00016 0.00006 0.00062 -0.00068 -0.00022 0.00123 -0.00101 -0.00051 0.00078 -0.00027 0.00002 -0.00003 -0.00019 -0.00028 0.00025 0.00015 -0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00009 0.00001 -0.00007 0.00003 0.00004 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00007 0.00007 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 2.66343 1.86883 2.63837 1.91871 1.91906 2.73817 2.71110 2.70522 2.69976 2.71706 2.66150 2.07425 2.64588 2.62981 2.06706 2.63792 2.07098 2.72425 2.07343 2.70057 2.07403 2.07065 1.92636 2.10799 2.11039 2.06481 2.07114 2.07661 2.13543 2.07752 2.07753 2.12814 2.11689 2.07282 2.09347 2.02465 2.13819 2.12034 2.11114 2.06812 2.10393 2.10194 2.07985 2.10140 2.12447 2.08107 2.07765 2.10656 2.09736 2.07926 2.08208 2.10633 2.09478 2.11334 2.09522 2.07463 -3.14157 0.00001 -3.14116 0.00047 -0.00031 3.14131 -3.14159 0.00000 0.00000 3.14159 3.14158 0.00001 -0.00001 -3.14159 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14154 0.00002 0.00004 -3.14158 -3.14158 0.00001 0.00000 3.14159 0.00000 3.14158 -3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00000 3.14155 -0.00003 -0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000095 0.003684 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.705657e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 12 6 21 9 19 20 4 6 7 5 8 9 13 11 10 14 12 15 10 16 12 17 18 1.4088 0.9892 1.396 1.0153 1.0155 1.4496 1.435 1.4315 1.4287 1.4377 1.4085 1.0978 1.4002 1.3916 1.0939 1.396 1.0959 1.4417 1.0972 1.4288 1.0977 1.0958 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 6 9 9 19 4 4 6 3 3 5 4 4 9 1 1 3 3 3 10 4 4 12 2 2 5 7 7 9 6 6 12 8 8 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 19 20 20 6 7 7 5 8 8 9 13 13 3 11 11 10 14 14 12 15 15 5 10 10 9 16 16 12 17 17 11 18 18 110.4967 120.7837 120.8924 118.3238 118.6786 118.9637 122.3577 119.0139 119.0187 121.9675 121.3121 118.7603 119.9276 115.998 122.5469 121.455 120.9853 118.4767 120.538 120.4261 119.1843 120.3896 121.7036 119.2647 119.0317 120.6934 120.1345 119.1721 119.3067 120.6133 120.08 121.1149 120.0023 118.8828 -DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 D45 D46 D47 D48 D49 21 21 19 19 20 20 6 6 7 7 4 4 7 7 4 4 6 6 3 3 8 8 3 3 5 5 4 4 13 13 1 1 3 3 3 3 14 14 4 4 15 15 2 2 5 5 6 6 17 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 6 6 9 9 9 9 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 3 11 5 10 5 10 5 8 5 8 1 11 1 11 10 14 10 14 9 13 9 13 12 15 12 15 2 10 2 10 12 17 12 17 9 16 9 16 11 18 11 18 7 16 7 16 8 18 8 -179.9997 0.0027 -179.9644 0.0429 -0.032 179.9753 -179.9991 -0.0005 0.0014 180.0 180.0018 -0.0005 0.0013 -180.001 -0.0002 -180.0002 -179.9997 0.0002 -0.0016 180.0 179.9998 0.0014 0.0011 180.0001 179.9997 -0.0013 -179.9921 0.0006 0.0062 -180.001 -180.0016 -0.001 0.0009 180.0015 -0.0008 179.9983 -180.0007 -0.0016 -0.0008 -180.0012 -179.9997 -0.0002 179.9935 -0.0056 0.0006 -179.9985 -0.0002 180.0002 179.9992 -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|-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 0 150.11309999999997 AuxInfo=1/0/N:12,8,11,10,7,5,4,9,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s2s5;s7s9;s6;s8s11;s5;s7;s8;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.450397 0.000000 2.415468 4.219117 0.000000 3.693890 3.719269 1.415283 0.000000 4.847945 2.429018 2.432966 1.404329 0.000000 1.365714 5.623364 1.404329 2.432966 3.712128 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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 1.13221 0.85953 0.94420 0.87896 1.05601 1.12005 1.31303 0.24529 0.35313 0.52182 1.15903 0.83142 0.80960 0.75823 0.94446 0.97766 1.23180 0.20200 0.21297 0.58343 1.17418 0.81380 0.75153 0.39641 0.91520 0.93209 0.83482 -0.05830 -0.16213 0.22590 1.17430 0.81377 0.76166 0.37448 0.94264 0.92828 0.77193 -0.15621 -0.32587 0.19425 1.17421 0.81404 0.73890 0.55385 0.91751 0.91994 0.83480 0.20530 0.20939 0.27722 1.17436 0.81384 0.77564 0.28791 0.96361 0.79280 0.80983 -0.05960 0.04394 0.19430 1.17435 0.81400 0.75312 0.53837 0.92557 0.95468 0.74627 0.06461 0.17150 0.23554 1.17429 0.81406 0.74648 0.53688 0.92000 0.93200 0.79788 0.12667 0.18215 0.26437 1.17441 0.81403 0.77037 0.28242 0.83569 0.96078 0.78158 -0.07324 -0.28236 0.18067 1.17428 0.81409 0.74458 0.54220 0.93661 0.91557 0.80537 0.17714 0.08204 0.26561 1.17424 0.81414 0.74141 0.52373 0.91611 0.92159 0.83536 0.14843 0.11191 0.29499 1.17438 0.81411 0.75532 0.50038 0.93895 0.93009 0.75572 0.06291 0.05054 0.24352 0.51914 0.25053 0.51711 0.21864 0.52055 0.24273 0.51952 0.25374 0.51934 0.26803 0.52113 0.25235 0.49812 0.20047 0.49800 0.19970 0.49150 0.14763 -1.0060 -0.4394 -0.0039 1.0977 -43.1055 -64.0747 -76.4514 2.8455 0.0219 0.0010 18.1050 -2.8641 -15.2409 2.8455 0.0219 0.0010 -17.1670 -11.2359 0.0003 -7.5585 12.6221 -0.0783 4.3754 3.2662 0.0007 -0.0060 -1288.4377 -712.1278 -83.0669 78.2160 0.3962 -1.3105 -0.0027 0.0032 0.0048 -337.6764 -366.4307 -154.3695 0.0397 0.0112 4.6069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,8,11,10,7,5,4,9,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s2s5;s7s9;s6;s8s11;s5;s7;s8;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.453843 0.000000 2.411718 4.260119 0.000000 3.740882 3.757796 1.449592 0.000000 4.891871 2.449355 2.480220 1.428701 0.000000 1.408818 5.694941 1.435010 2.481353 3.782542 0.000000 2.819262 3.723451 1.431481 2.481970 2.835746 2.511416 0.000000 4.243410 4.955879 2.487986 1.437660 2.506585 2.835650 3.790105 0.000000 5.097192 1.396035 2.864486 2.473161 1.408466 4.299113 2.462351 3.795765 0.000000 4.210871 2.448481 2.456997 2.850875 2.456220 3.779911 1.391615 4.288225 1.441673 0.000000 2.463333 6.521055 2.473259 2.862394 4.290881 1.400239 3.791213 2.459959 5.150803 4.930240 0.000000 3.753300 6.194946 2.848513 2.459318 3.775142 2.441434 4.279733 1.395951 4.932451 5.121054 1.428771 0.000000 5.866629 2.700160 3.471079 2.180711 1.097762 4.658780 3.933503 2.730187 2.175232 3.456257 4.926010 4.119347 0.000000 2.455727 4.609515 2.176928 3.467185 3.929615 2.732596 1.093904 4.661377 3.458450 2.163378 4.127477 4.909660 5.027361 0.000000 5.339292 5.085817 3.479239 2.191929 2.740384 3.931592 4.669826 1.095947 4.143752 4.930660 3.454248 2.167406 2.504892 5.618575 0.000000 4.857404 2.671614 3.451804 3.948067 3.445277 4.670286 2.161871 5.385466 2.196470 1.097245 5.907955 6.193070 4.357707 2.498300 6.010622 0.000000 2.727991 7.602438 3.469498 3.960023 5.388558 2.175093 4.683639 3.448565 6.224085 5.909775 1.097689 2.195096 6.005720 4.837170 4.353447 6.837447 0.000000 4.638012 7.113515 3.944247 3.453933 4.665961 3.426760 5.375534 2.163176 5.910617 6.193036 2.180533 1.095824 4.826659 5.987127 2.498319 7.272369 2.508265 0.000000 6.847080 1.015321 4.843521 4.574960 3.367612 6.263574 4.033550 5.855616 2.104914 2.648621 7.222694 7.033681 3.711515 4.747505 6.060629 2.435107 8.279546 7.995136 0.000000 7.184773 1.015540 4.875227 4.098576 2.677647 6.288917 4.559539 5.091543 2.106190 3.377744 6.951606 6.424747 2.496765 5.513045 5.000466 3.685403 8.048122 7.244702 1.743736 0.000000 0.989153 7.403016 3.255230 4.461279 5.714103 1.984715 3.803469 4.708715 6.031964 5.194499 2.521295 3.938778 6.632028 3.417620 5.789738 5.844003 2.360633 4.649920 7.824460 8.101652 0.000000 1.8645528 0.7146495 0.5166333 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= 136 136 136 136 136 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 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= 3884 LenP2D= 13909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.80D-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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.554411895635 -515.633496609330 -0.079084713695 -515.745007676000 -0.111511066670 -515.749643022881 -0.004635346881 -515.767069496240 -0.017426473359 -515.768098003524 -0.001028507284 -515.768125767916 -0.000027764392 -515.768135852350 -0.000010084434 -515.768047599719 0.000088252631 -515.768047409885 0.000000189835 -515.768047768151 -0.000000358266 -515.768047790475 -0.000000022324 -515.768047794982 -0.000000004508 -515.768047795209 -0.000000000226 -515.768047795313 -0.000000000104 -515.768047795313 0.000000000000 -515.768047795 16 5.139198667519e+02 -2.489321405111e+03 8.160634581457e+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. -3.95775899e-01 -1.72868134e-01 -1.54050426e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013589022 0.032515291 -0.000013540 0.012436352 0.004961684 -0.000040171 0.002128663 0.018677272 -0.000008430 -0.005250400 -0.010473213 -0.000030837 -0.009346302 -0.004600018 -0.000000149 0.021481193 -0.023450673 0.000040548 -0.020670638 0.013900128 -0.000007855 0.017539298 -0.019277136 0.000010883 -0.032622488 -0.031432377 0.000061564 0.017031988 0.030940320 0.000003768 0.007032182 0.009276610 -0.000013031 -0.011098200 -0.019376773 0.000001136 -0.000422368 -0.005376792 -0.000000465 0.005178646 0.002910588 -0.000000732 -0.003886033 -0.004347642 -0.000002294 -0.005032626 0.003991038 -0.000003817 0.007761935 0.003692803 0.000001148 0.004183649 -0.004607190 -0.000002301 -0.003854011 0.000924482 -0.000000141 -0.002990908 -0.002346488 0.000003380 0.013989089 0.003498086 0.000001335 0.032622488 0.011788834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.778820881168 -515.778843494212 -0.000022613044 -515.778839053843 0.000004440369 -515.778849319367 -0.000010265525 -515.778849627998 -0.000000308631 -515.778849649588 -0.000000021589 -515.778849652946 -0.000000003358 -515.778849653721 -0.000000000776 -515.778849653750 -0.000000000029 -515.778849653751 -0.000000000001 -515.778849653751 0.000000000000 -515.778849654 11 5.131774069820e+02 -2.470450504676e+03 8.071286170945e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787731 -14.005940 -9.959188 -9.946662 -9.907733 -9.900620 -9.898876 -9.897703 -9.896541 -9.895132 -9.887744 -9.887667 -0.964612 -0.837710 -0.776315 -0.727248 -0.686101 -0.659510 -0.637336 -0.566322 -0.557191 -0.535866 -0.494897 -0.471901 -0.455567 -0.450212 -0.416425 -0.400930 -0.372017 -0.370338 -0.357197 -0.355957 -0.337761 -0.326906 -0.313722 -0.300947 -0.283757 -0.280548 -0.252628 -0.222168 -0.183922 -0.160420 -0.051957 -0.023011 0.010857 0.037248 0.059499 0.066123 0.102560 0.106956 0.114889 0.135619 0.149309 0.153263 0.160214 0.174539 0.180881 0.195737 0.222489 0.230529 0.236259 0.254942 0.266760 0.274716 0.280750 0.290819 0.305483 0.318146 0.337717 0.350707 0.353624 0.357718 0.362668 0.368939 0.379117 0.384008 0.394039 0.409969 0.411222 0.411560 0.422690 0.426496 0.430615 0.434580 0.447702 0.463508 0.478720 0.509774 0.518310 0.533291 0.536949 0.565560 0.582710 0.604867 0.627149 0.652292 0.681402 0.686280 0.709111 0.725363 0.762806 0.772774 0.790210 0.814078 0.827536 0.879443 0.911066 0.926072 0.940744 0.974930 0.986803 0.998451 1.029048 1.052766 1.074726 1.136614 1.151093 1.165661 1.200515 1.247928 1.273499 1.333698 1.403658 1.433630 1.474835 1.727651 22.255633 22.482410 22.565374 22.585591 22.614902 22.673191 22.712468 22.741107 22.768767 22.803162 31.495614 41.523939 29.117015 22.047098 15.955978 15.957642 15.954289 15.952874 15.956144 15.954739 15.954660 15.954871 15.954547 15.953893 2.579525 1.848004 1.557262 1.567298 1.675090 1.670474 1.709343 1.601586 1.471594 1.582278 1.489303 1.423751 1.254790 1.589676 1.315396 1.528103 1.424998 1.245776 1.143170 1.405389 1.558830 1.279249 1.776457 1.571834 1.428640 1.695431 1.181362 1.335333 1.519829 1.445185 1.472917 1.528456 1.517639 1.486189 1.271445 1.709302 1.443223 1.231667 1.243234 1.238143 1.808898 1.271742 1.535346 1.543751 1.616640 1.507646 1.449043 1.058174 1.229083 1.363706 1.099932 1.283164 1.478945 1.096091 1.332661 1.449874 1.630308 2.089005 1.780249 1.476275 1.961293 1.431986 2.031064 1.465121 1.733784 2.162518 1.512622 2.298970 1.748046 1.561669 2.308724 1.574314 2.347654 2.004600 2.053145 1.574356 2.442117 2.160225 1.861018 1.600969 2.533232 2.362545 2.305739 2.995906 3.208487 2.565353 2.847142 2.583287 2.298769 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-0.38025 0.52529 -0.50612 -0.17029 -0.26284 0.11002 -0.06722 0.14260 -0.14081 0.31292 -0.01371 -0.03262 -0.03562 -0.04101 0.03476 0.02118 0.05506 0.02943 0.00638 -0.02467 -0.00721 -0.00840 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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0.91400 0.82186 -0.06995 -0.16465 0.23374 1.17438 0.81383 0.75764 0.43761 0.92548 0.91156 0.76059 -0.14786 -0.33199 0.20164 1.17425 0.81408 0.73743 0.56624 0.90480 0.91196 0.83445 0.21164 0.20157 0.28611 1.17445 0.81386 0.77339 0.33809 0.94936 0.77099 0.80544 -0.02630 0.02334 0.20608 1.17438 0.81402 0.75360 0.54321 0.92083 0.94776 0.74403 0.05380 0.16898 0.23596 1.17433 0.81408 0.74716 0.54710 0.91385 0.92253 0.79104 0.13116 0.17487 0.26691 1.17444 0.81409 0.76852 0.30887 0.83381 0.94705 0.77494 -0.06938 -0.26598 0.18474 1.17433 0.81412 0.74466 0.55416 0.93159 0.89595 0.80122 0.16393 0.07940 0.27211 1.17429 0.81419 0.74008 0.53647 0.91409 0.90252 0.82859 0.14718 0.08562 0.29540 1.17442 0.81415 0.75490 0.51525 0.93330 0.91438 0.75505 0.04987 0.05073 0.24876 0.51508 0.25928 0.51319 0.22034 0.51644 0.25021 0.51540 0.26816 0.51348 0.27231 0.51660 0.26367 0.49590 0.19870 0.49573 0.19942 0.48402 0.15868 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 N C C C C C C C C C C H H H H H H H H H -0.447421 -0.703150 0.172743 0.497117 -0.642531 0.171290 -0.356557 -0.483021 0.528888 -0.431467 -0.438443 -0.210824 0.225636 0.266475 0.233347 0.216442 0.214205 0.219723 0.305403 0.304846 0.357300 0.00000 -4.95141546e-01 -1.55601025e-01 -6.68241838e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2585 -0.3955 -0.0017 1.3192 -41.5520 -63.4474 -77.1176 3.5660 0.0093 0.0004 19.1536 -2.7417 -16.4119 3.5660 0.0093 0.0004 -25.6000 -8.2713 0.0006 -4.4967 14.7838 -0.0356 3.7465 3.6931 -0.0004 -0.0020 -1284.3872 -735.0284 -84.5167 90.3914 0.1496 12.2149 0.0031 -0.0357 0.0041 -337.2192 -374.5862 -161.2784 0.0108 -0.0024 6.1440 0 -515.7788497 3.846E-9 1.981E-4 14.2402621,-2.0384006,-12.2018614,2.6512324,0.0069227,0.0003186 C01 [X(C10H9N1O1)] -0.4951415 -0.155601 -0.0006682 @ 0.000310191 0.000579779 -0.000001543 -0.000131458 -0.000056370 -0.000012705 0.000080999 -0.000459635 -0.000000186 0.000120242 0.000612982 -0.000003346 -0.000035339 -0.000214833 -0.000000085 -0.000548175 -0.000538831 0.000003542 0.000199027 0.000147712 -0.000000698 -0.000051437 -0.000035318 0.000001368 0.000297581 0.000152117 0.000009305 -0.000129859 -0.000089573 -0.000001735 0.000166803 0.000502198 -0.000000409 0.000097523 -0.000371959 -0.000000195 0.000039608 0.000067462 0.000000095 -0.000068692 -0.000024686 0.000000260 -0.000000291 0.000027923 -0.000000138 -0.000037610 -0.000069689 0.000000038 -0.000056023 -0.000156441 -0.000000299 0.000011253 0.000091643 -0.000000388 -0.000008188 -0.000003775 0.000003795 -0.000021048 0.000018779 0.000003227 -0.000235109 -0.000179483 0.000000096 150.11309999999997 AuxInfo=1/0/N:12,8,11,10,7,5,4,9,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s2s5;s7s9;s6;s8s11;s5;s7;s8;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000090295 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,8,11,10,7,5,4,9,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s2s5;s7s9;s6;s8s11;s5;s7;s8;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23881.inp" -scrdir="/scratch/" chk=000090295-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 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 2 0 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| 0.000592 0.000196 0.003341 0.000747 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.085550e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.3656346842 138 324 138 42 42 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 0 150.11309999999997 AuxInfo=1/0/N:12,8,11,10,7,5,4,9,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s2s5;s7s9;s6;s8s11;s5;s7;s8;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.453843 0.000000 2.411718 4.260119 0.000000 3.740882 3.757796 1.449592 0.000000 4.891872 2.449355 2.480220 1.428701 0.000000 1.408818 5.694941 1.435010 2.481353 3.782541 0.000000 2.819263 3.723451 1.431481 2.481970 2.835746 2.511416 0.000000 4.243410 4.955879 2.487986 1.437659 2.506584 2.835650 3.790105 0.000000 5.097193 1.396035 2.864487 2.473161 1.408466 4.299114 2.462351 3.795765 0.000000 4.210871 2.448481 2.456998 2.850875 2.456220 3.779911 1.391615 4.288225 1.441673 0.000000 2.463333 6.521054 2.473258 2.862393 4.290881 1.400240 3.791213 2.459959 5.150804 4.930240 0.000000 3.753300 6.194945 2.848513 2.459317 3.775141 2.441435 4.279733 1.395950 4.932450 5.121054 1.428771 0.000000 5.866629 2.700159 3.471079 2.180711 1.097761 4.658780 3.933503 2.730187 2.175231 3.456257 4.926010 4.119347 0.000000 2.455728 4.609514 2.176928 3.467184 3.929614 2.732596 1.093904 4.661377 3.458450 2.163378 4.127477 4.909660 5.027360 0.000000 5.339292 5.085816 3.479238 2.191928 2.740383 3.931592 4.669826 1.095947 4.143751 4.930659 3.454248 2.167406 2.504891 5.618574 0.000000 4.857405 2.671614 3.451805 3.948068 3.445277 4.670287 2.161871 5.385467 2.196471 1.097245 5.907955 6.193071 4.357708 2.498300 6.010621 0.000000 2.727991 7.602438 3.469498 3.960023 5.388558 2.175093 4.683640 3.448565 6.224085 5.909775 1.097690 2.195097 6.005720 4.837170 4.353448 6.837447 0.000000 4.638012 7.113515 3.944247 3.453933 4.665961 3.426761 5.375534 2.163176 5.910618 6.193037 2.180533 1.095824 4.826659 5.987127 2.498319 7.272369 2.508266 0.000000 6.847081 1.015322 4.843521 4.574960 3.367613 6.263574 4.033549 5.855616 2.104914 2.648621 7.222694 7.033681 3.711515 4.747505 6.060628 2.435107 8.279546 7.995136 0.000000 7.184774 1.015539 4.875227 4.098577 2.677647 6.288918 4.559539 5.091544 2.106190 3.377744 6.951607 6.424747 2.496765 5.513045 5.000466 3.685403 8.048122 7.244703 1.743736 0.000000 0.989153 7.403016 3.255230 4.461279 5.714103 1.984715 3.803470 4.708715 6.031965 5.194500 2.521295 3.938778 6.632028 3.417620 5.789738 5.844004 2.360632 4.649919 7.824460 8.101652 0.000000 C10H9NO 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 0 150.11309999999997 AuxInfo=1/0/N:12,8,11,10,7,5,4,9,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s2s5;s7s9;s6;s8s11;s5;s7;s8;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8645528 0.7146495 0.5166333 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= 3884 LenP2D= 13909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.80D-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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.580172986468 -515.642745845139 -0.062572858671 -515.757383451085 -0.114637605946 -515.764214480368 -0.006831029283 -515.777532000899 -0.013317520531 -515.778826016652 -0.001294015753 -515.778854807751 -0.000028791099 -515.778862909747 -0.000008101996 -515.778830457222 0.000032452525 -515.778830286477 0.000000170745 -515.778830656296 -0.000000369820 -515.778830692680 -0.000000036384 -515.778830698899 -0.000000006219 -515.778830699174 -0.000000000275 -515.778830699244 -0.000000000070 -515.778830699253 -0.000000000009 -515.778830699 16 5.131775695357e+02 -2.470450863310e+03 8.071288283906e+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= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 402652832 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= 6.11D-15 1.52D-09 XBig12= 6.15D+02 1.73D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.11D-15 1.52D-09 XBig12= 9.43D+01 1.55D+00. 63 vectors produced by pass 2 Test12= 6.11D-15 1.52D-09 XBig12= 6.38D-01 7.99D-02. 63 vectors produced by pass 3 Test12= 6.11D-15 1.52D-09 XBig12= 2.59D-04 2.77D-03. 47 vectors produced by pass 4 Test12= 6.11D-15 1.52D-09 XBig12= 3.06D-08 2.24D-05. 8 vectors produced by pass 5 Test12= 6.11D-15 1.52D-09 XBig12= 1.99D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.52D-09 XBig12= 1.27D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 309 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.538 8.569 130.011 -0.005 -0.001 47.623 420.662 23.585 289.898 -0.009 -0.002 68.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT674.200S 2017-06-16T22:21:37.000+02:00 -18.78773 -14.00593 -9.95918 -9.94666 -9.90773 -9.90061 -9.89887 -9.89770 -9.89653 -9.89513 -9.88774 -9.88766 -0.96461 -0.83771 -0.77631 -0.72724 -0.68610 -0.65951 -0.63734 -0.56632 -0.55719 -0.53586 -0.49489 -0.47190 -0.45556 -0.45021 -0.41642 -0.40093 -0.37202 -0.37034 -0.35719 -0.35596 -0.33776 -0.32690 -0.31372 -0.30095 -0.28375 -0.28055 -0.25262 -0.22217 -0.18392 -0.16042 -0.05196 -0.02301 0.01086 0.03725 0.05951 0.06612 0.10257 0.10696 0.11490 0.13562 0.14931 0.15327 0.16022 0.17454 0.18089 0.19574 0.22250 0.23055 0.23627 0.25495 0.26678 0.27478 0.28076 0.29083 0.30553 0.31815 0.33772 0.35071 0.35364 0.35773 0.36268 0.36894 0.37914 0.38402 0.39405 0.40999 0.41124 0.41157 0.42276 0.42652 0.43062 0.43461 0.44771 0.46352 0.47873 0.50977 0.51831 0.53331 0.53694 0.56555 0.58271 0.60486 0.62714 0.65229 0.68140 0.68628 0.70911 0.72536 0.76279 0.77276 0.79020 0.81408 0.82754 0.87944 0.91108 0.92608 0.94074 0.97493 0.98682 0.99847 1.02907 1.05276 1.07474 1.13662 1.15111 1.16567 1.20052 1.24794 1.27351 1.33372 1.40367 1.43363 1.47484 1.72764 22.25564 22.48242 22.56538 22.58560 22.61491 22.67320 22.71247 22.74111 22.76877 22.80317 31.49562 41.52394 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 N C C C C C C C C C C H H H H H H H H H -0.447429 -0.703140 0.172845 0.497025 -0.642460 0.171269 -0.356593 -0.482982 0.528880 -0.431517 -0.438437 -0.210816 0.225621 0.266482 0.233342 0.216452 0.214202 0.219716 0.305398 0.304835 0.357305 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.090124 -0.092907 0.172845 0.497025 -0.416838 0.171269 -0.090111 -0.249639 0.528880 -0.215065 -0.224235 0.008900 0.00000 -4.99902015e-01 1.39267430e-01 6.68101338e-04 1.95538058e+02 8.56932622e+00 1.30011186e+02 -5.41357752e-03 -1.12453697e-03 4.76230453e+01 -15.1000 -0.0012 -0.0011 -0.0006 5.1393 8.4995 109.1598 147.0028 231.4310 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 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|A|A|A 109.1592 147.0023 231.4309 251.4451 290.7574 341.1490 346.7080 367.3868 389.9442 426.7261 449.1701 464.9798 499.9717 519.9657 566.8976 601.6076 649.7195 703.4102 714.9695 748.5981 788.1631 826.0739 833.1149 834.6535 887.5724 937.0347 957.7972 972.3165 1012.7632 1049.5717 1072.5534 1146.6511 1167.4797 1195.2584 1210.9127 1246.5285 1271.6322 1321.9699 1383.9169 1415.8993 1425.3782 1462.1256 1478.2033 1530.1157 1583.6852 1612.8939 1641.2177 1650.1998 3113.3700 3114.0932 3120.3519 3127.7506 3153.5063 3167.6602 3567.6247 3583.7977 3708.3608 4.5207 4.3762 4.7153 3.8036 3.7312 3.8890 1.1777 1.1341 1.1086 2.9243 4.5366 5.0208 5.4249 3.0623 6.8484 4.4928 2.3732 5.0342 6.4822 1.4777 1.9632 1.7846 5.3987 1.4569 1.9106 2.8908 1.3352 1.3406 3.1274 1.5516 2.1015 1.2507 1.1400 1.5115 1.4702 1.8581 1.8759 2.7377 2.0645 4.1207 5.8136 3.3450 3.2411 4.2042 7.7809 4.9233 1.2964 5.0081 1.0884 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