Gaussian 09 GINC-KIMIK2080 CBGUSER 000078633 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.08989999999994 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:22OOO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s2;s6s8;s7;s8s10;s1;s2;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7198.inp" -scrdir="/scratch/" chk=000078633.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 000078633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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 3 4 5 6 6 7 8 8 9 10 10 11 12 12 12 13 13 13 6 12 8 13 5 5 7 7 9 10 9 11 14 11 15 16 17 18 19 20 21 22 1.3634 1.4256 1.361 1.4269 1.2538 1.2539 1.4221 1.3949 1.3949 1.3948 1.395 1.3949 1.0872 1.3948 1.0871 1.0848 1.0946 1.0952 1.0935 1.0949 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 3 3 4 1 1 7 5 5 6 2 2 9 6 6 8 7 7 11 8 8 10 1 1 1 17 17 18 2 2 2 20 20 21 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 4 7 7 7 9 9 6 10 10 9 11 11 8 14 14 11 15 15 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 116.9918 117.0704 122.1904 118.9026 118.907 121.0827 118.9218 119.9956 120.7659 119.2214 120.0127 120.0022 119.9944 120.0034 119.9921 120.0997 119.9082 119.9901 122.1399 117.8701 120.0062 123.8097 116.1841 109.4699 112.1134 108.3857 109.4244 108.5467 108.8281 107.1627 111.5551 111.5557 106.9676 106.9638 112.2801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 13 13 8 8 8 3 3 4 4 1 1 9 9 1 1 7 7 5 5 6 6 2 2 11 11 2 2 9 9 7 7 15 15 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 6 6 12 12 12 8 8 13 13 13 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 7 9 17 18 19 9 11 20 21 22 6 10 6 10 5 10 5 10 8 14 8 14 11 15 11 15 6 14 6 14 10 16 10 16 8 16 8 16 89.9953 -90.0131 79.9616 -41.6655 -161.8078 -179.9754 -0.0075 179.9995 63.2303 -63.2357 -179.9731 0.0087 -0.0073 179.9745 -0.0168 -179.9985 179.9916 0.0099 -179.9961 -0.0461 -0.0044 179.9456 -179.9964 0.0089 -0.0144 179.9909 179.9712 0.0211 0.0033 -179.9468 -179.9757 0.0336 -0.0078 -179.9984 0.0134 -179.9953 -179.9918 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4327 LenP2D= 15109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.43D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00293 0.00955 0.01326 0.01987 0.02099 0.02154 0.02155 0.02160 0.02166 0.02180 0.02285 0.02657 0.04644 0.09817 0.10156 0.10284 0.10747 0.10919 0.13147 0.15366 0.15880 0.15963 0.15994 0.16015 0.16044 0.16107 0.16460 0.22454 0.23097 0.23442 0.24623 0.24979 0.25090 0.26365 0.28385 0.30380 0.33758 0.34205 0.34241 0.34254 0.34367 0.34429 0.35100 0.35160 0.35489 0.36093 0.40760 0.41316 0.41927 0.43061 0.45276 0.46518 0.46840 0.50131 0.51466 0.56370 0.72108 0.75727 0.80102 RFO step: Lambda=-1.34502250D-08. 1 2 3 0.00109609 0.00000113 0.00000000 0.00000099 0.00000026 0.00000026 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 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 2.64232 2.80039 2.62965 2.77812 2.45090 2.44369 2.77707 2.71265 2.66069 2.67381 2.67550 2.68682 2.06568 2.65075 2.06650 2.06485 2.09226 2.08264 2.07809 2.07686 2.09025 2.09056 2.04560 2.06082 2.14908 2.05496 2.07908 2.17034 2.04198 2.06480 2.15100 2.03757 2.09416 2.01136 2.17456 2.09725 2.11758 2.07742 2.08789 2.11783 2.05568 2.10967 2.07450 2.12192 2.08674 1.91981 1.92525 1.82960 1.94105 1.92248 1.92264 1.83086 1.93804 1.93903 1.91720 1.91679 1.92014 1.53141 -1.73073 1.03047 -1.11704 3.09685 -3.12104 0.01664 3.13514 1.06507 -1.07796 2.78961 -0.31924 -0.36357 2.81076 -0.09078 3.01705 -3.11036 -0.00253 -3.04163 0.07380 -0.01304 3.10239 3.13012 -0.00792 0.02014 -3.11789 -3.13380 0.03411 0.01152 -3.10375 -3.13158 0.00148 0.00592 3.13898 -0.02166 3.12829 3.11626 -0.01698 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00004 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00006 -0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00001 0.00005 -0.00003 -0.00003 -0.00027 0.00022 0.00002 -0.00011 0.00006 0.00005 -0.00001 -0.00001 0.00002 -0.00004 0.00006 -0.00002 -0.00006 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00011 -0.00001 0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00191 0.00161 -0.00026 -0.00024 -0.00023 0.00023 0.00008 -0.00008 -0.00008 -0.00008 -0.00187 -0.00204 -0.00208 -0.00225 -0.00069 -0.00051 -0.00041 -0.00023 0.00034 0.00016 0.00005 -0.00014 0.00041 0.00031 0.00025 0.00014 -0.00001 0.00017 0.00012 0.00031 0.00004 0.00007 -0.00011 -0.00008 -0.00007 -0.00010 0.00004 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00004 0.00002 -0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00005 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00006 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00016 0.00016 -0.00002 -0.00002 -0.00002 0.00005 -0.00016 0.00023 0.00024 0.00022 -0.00014 -0.00014 -0.00012 -0.00012 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00002 -0.00004 0.00002 0.00010 0.00002 0.00010 -0.00010 -0.00009 0.00010 0.00011 0.00010 0.00000 -0.00011 -0.00022 0.00005 0.00016 -0.00003 0.00008 0.00004 -0.00001 0.00004 0.00001 -0.00006 0.00000 -0.00007 -0.00008 -0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00013 -0.00001 0.00006 0.00000 -0.00006 -0.00026 0.00023 0.00001 -0.00014 0.00007 0.00007 -0.00002 -0.00002 0.00004 -0.00006 0.00012 -0.00007 -0.00006 0.00002 0.00004 0.00000 0.00000 0.00001 0.00006 -0.00014 0.00005 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00206 0.00178 -0.00028 -0.00025 -0.00025 0.00027 -0.00008 0.00015 0.00016 0.00014 -0.00201 -0.00218 -0.00219 -0.00236 -0.00072 -0.00055 -0.00045 -0.00027 0.00032 0.00011 0.00003 -0.00017 0.00043 0.00040 0.00027 0.00024 -0.00011 0.00009 0.00022 0.00042 0.00014 0.00006 -0.00022 -0.00030 -0.00002 0.00006 0.00001 0.00009 2.64236 2.80038 2.62969 2.77813 2.45085 2.44369 2.77700 2.71256 2.66068 2.67377 2.67553 2.68679 2.06567 2.65078 2.06650 2.06485 2.09226 2.08264 2.07809 2.07686 2.09024 2.09056 2.04547 2.06081 2.14914 2.05496 2.07902 2.17007 2.04220 2.06480 2.15086 2.03764 2.09423 2.01134 2.17454 2.09729 2.11753 2.07754 2.08782 2.11777 2.05570 2.10971 2.07450 2.12191 2.08674 1.91987 1.92511 1.82965 1.94107 1.92246 1.92267 1.83086 1.93804 1.93902 1.91719 1.91678 1.92016 1.53347 -1.72896 1.03019 -1.11729 3.09660 -3.12077 0.01656 3.13529 1.06523 -1.07782 2.78760 -0.32142 -0.36577 2.80840 -0.09150 3.01650 -3.11081 -0.00280 -3.04131 0.07392 -0.01302 3.10221 3.13055 -0.00751 0.02041 -3.11765 -3.13391 0.03420 0.01175 -3.10333 -3.13144 0.00154 0.00569 3.13867 -0.02168 3.12834 3.11627 -0.01689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.005620 0.001096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.214933e-08 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 3 4 5 6 6 7 8 8 9 10 10 11 12 12 12 13 13 13 6 12 8 13 5 5 7 7 9 10 9 11 14 11 15 16 17 18 19 20 21 22 1.3983 1.4819 1.3915 1.4701 1.297 1.2931 1.4696 1.4355 1.408 1.4149 1.4158 1.4218 1.0931 1.4027 1.0935 1.0927 1.1072 1.1021 1.0997 1.099 1.1061 1.1063 -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 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 6 8 3 3 4 1 1 7 5 5 6 2 2 9 6 6 8 7 7 11 8 8 10 1 1 1 17 17 18 2 2 2 20 20 21 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 4 7 7 7 9 9 6 10 10 9 11 11 8 14 14 11 15 15 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 117.2041 118.0761 123.133 117.7408 119.1226 124.3512 116.9966 118.3042 123.243 116.744 119.9865 115.2427 124.5933 120.1637 121.3284 119.0273 119.6274 121.3426 117.7817 120.8754 118.8601 121.577 119.5612 109.9968 110.3089 104.8282 111.2139 110.15 110.1592 104.9003 111.0413 111.0981 109.8473 109.8237 110.0158 -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 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 12 12 6 6 6 13 13 8 8 8 3 3 4 4 1 1 9 9 1 1 7 7 5 5 6 6 2 2 11 11 2 2 9 9 7 7 15 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 6 6 12 12 12 8 8 13 13 13 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 7 9 17 18 19 9 11 20 21 22 6 10 6 10 5 10 5 10 8 14 8 14 11 15 11 15 6 14 6 14 10 16 10 16 8 16 8 87.7434 -99.1637 59.0414 -64.0015 177.4365 -178.8225 0.9531 179.6301 61.0239 -61.7625 159.8329 -18.291 -20.8312 161.0449 -5.2013 172.8643 -178.2107 -0.1452 -174.2725 4.2285 -0.7474 177.7536 179.3425 -0.4536 1.1541 -178.642 -179.5534 1.9545 0.6602 -177.8319 -179.4263 0.0848 0.339 179.8502 -1.2413 179.2375 178.5485 -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 0 174.08989999999994 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:22OOO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s2;s6s8;s7;s8s10;s1;s2;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.762585 0.000000 4.079465 6.265524 0.000000 2.470159 6.285238 2.195295 0.000000 2.826789 5.572620 1.253838 1.253856 0.000000 1.363406 3.658592 3.576241 2.743591 2.449002 0.000000 2.401771 4.150643 2.306074 2.306142 1.422074 1.394940 0.000000 3.652195 1.361049 4.932684 4.949457 4.211582 2.415996 2.789594 0.000000 2.375740 2.386858 4.721981 4.137330 3.722350 1.394907 2.416024 1.394956 0.000000 3.669233 3.658506 2.711658 3.563467 2.429923 2.416165 1.394829 2.416031 2.789981 0.000000 4.153007 2.386709 4.106034 4.720926 3.709670 2.789762 2.415778 1.394894 2.416123 1.394811 0.000000 1.425639 5.478331 4.624076 2.887414 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S 1.13216 0.85958 0.93152 0.88983 1.20627 1.17380 1.10763 0.32075 0.29590 0.33367 1.13222 0.85944 0.94154 0.88141 0.99167 1.18394 1.29372 0.14251 0.33564 0.45903 1.13265 0.85891 0.98278 0.91777 1.35121 0.92349 1.05320 0.43497 0.19308 0.36796 1.13266 0.85888 0.98435 0.92711 1.13735 1.15126 1.03598 0.30949 0.28936 0.36042 1.15951 0.83051 0.89650 0.58483 1.01898 0.96874 0.98583 0.16990 0.05692 0.30217 1.17437 0.81390 0.77529 0.26243 0.89146 0.87282 0.80248 -0.01615 -0.07851 0.18278 1.17419 0.81392 0.76162 0.31557 0.81519 0.94389 0.89237 -0.04145 -0.11431 0.22053 1.17442 0.81395 0.78411 0.25699 0.80070 0.95799 0.80207 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AuxInfo=1/0/N:13,12,11,10,9,8,7,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:22OOO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s2;s6s8;s7;s8s10;s1;s2;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.758323 0.000000 4.272114 6.356616 0.000000 2.805317 6.443137 2.277665 0.000000 3.032901 5.681874 1.296962 1.293147 0.000000 1.398254 3.684155 3.677885 2.917242 2.555976 0.000000 2.506156 4.213344 2.369825 2.383605 1.469562 1.435470 0.000000 3.706116 1.391549 4.983023 5.093330 4.292504 2.461679 2.825321 0.000000 2.392666 2.370930 4.790527 4.310689 3.814892 1.407975 2.441228 1.415814 0.000000 3.773127 3.739202 2.739334 3.613364 2.456217 2.468361 1.414917 2.431955 2.810273 0.000000 4.254623 2.490886 4.132622 4.817502 3.764922 2.862453 2.456489 1.421802 2.459472 1.402718 0.000000 1.481903 5.616691 4.907325 2.968455 3.616083 2.458801 3.368364 4.635108 3.347846 4.649096 5.177185 0.000000 6.104695 1.470118 7.013886 7.476058 6.558180 4.913445 5.135240 2.454238 3.723603 4.294618 2.893522 6.971408 0.000000 2.590652 2.568494 5.764144 5.008212 4.708495 2.161220 3.432815 2.174762 1.093108 3.902864 3.446828 3.400997 4.035809 0.000000 4.651073 4.655431 2.361170 3.863677 2.608843 3.444926 2.154114 3.433877 3.903223 1.093543 2.176648 5.453953 4.975911 4.995616 0.000000 5.346931 2.792284 4.757975 5.748755 4.618120 3.955031 3.439621 2.200564 3.458766 2.161917 1.092673 6.248283 2.600256 4.361910 2.503046 0.000000 2.131674 5.238912 5.610125 3.847964 4.324336 2.747104 3.796692 4.446126 3.216207 4.882921 5.161764 1.107178 6.598172 3.089221 5.766742 6.186365 0.000000 2.131741 6.125548 4.350993 2.279843 3.119330 2.784990 3.230417 5.009642 3.891897 4.518140 5.273872 1.102084 7.376069 4.188822 5.151457 6.304637 1.823045 0.000000 2.058988 6.446603 5.614001 3.529245 4.359617 3.330201 4.273580 5.534860 4.172847 5.608955 6.148349 1.099675 7.850333 4.042774 6.397915 7.233198 1.809409 1.805328 0.000000 6.802617 2.049395 8.068228 8.409538 7.553563 5.721069 6.106419 3.322676 4.419555 5.356436 3.962766 7.626099 1.099025 4.490196 6.069780 3.694389 7.157197 8.126887 8.446434 0.000000 6.368712 2.133639 6.833997 7.566798 6.540321 5.142452 5.187013 2.776067 4.085807 4.219945 2.882570 7.398714 1.106112 4.515583 4.769321 2.405067 7.174223 7.769516 8.255732 1.804660 0.000000 6.422373 2.134470 6.952695 7.496901 6.558955 5.155763 5.196855 2.782173 4.101774 4.228699 2.881137 7.139370 1.106277 4.547891 4.783026 2.389639 6.719910 7.409288 8.101423 1.804534 1.812458 0.000000 1.3688744 0.5121902 0.3824329 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4303 LenP2D= 14925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.10D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -664.633505017572 -664.742857669254 -0.109352651682 -664.886236082575 -0.143378413321 -664.095252545106 0.790983537469 -664.845087794160 -0.749835249054 -664.941431375016 -0.096343580856 -664.942974496267 -0.001543121252 -664.943798738600 -0.000824242332 -664.943839254125 -0.000040515525 -664.943854249797 -0.000014995672 -664.943825483584 0.000028766213 -664.943823828487 0.000001655098 -664.943825754206 -0.000001925720 -664.943825738003 0.000000016203 -664.943825764329 -0.000000026326 -664.943825764939 -0.000000000610 -664.943825765035 -0.000000000097 -664.943825765048 -0.000000000013 -664.943825765 18 6.630870909092e+02 -3.164077536392e+03 1.032384421484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.49258485e+00 -1.96972528e-01 7.72578355e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001472794 -0.015593970 -0.027518883 -0.006888212 -0.030081340 -0.003983756 0.005712331 0.056604091 0.007059636 0.041831149 -0.030301471 -0.004315506 -0.005587537 -0.005006294 -0.000640453 -0.010150230 -0.013887170 0.001652233 -0.009591874 0.011761296 0.003176599 -0.001852773 0.007871799 -0.000285774 -0.004927671 -0.011862848 -0.002080655 -0.010889349 0.008871227 0.000809149 0.013659524 0.024090235 0.003405445 0.008295445 -0.010894924 0.013743518 -0.023057632 0.003455793 0.001400155 -0.000046760 -0.004057779 -0.000884095 0.007456415 0.002010796 -0.000254213 -0.005470855 0.000176422 0.000210682 -0.005803302 -0.006599457 0.005300371 0.002395046 0.004823996 0.005344842 0.003965975 0.000028680 -0.003358720 -0.002176937 -0.005817307 -0.000769736 0.002200608 0.007691422 -0.002607522 0.002399432 0.006716805 0.004596684 0.056604091 0.012998701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -664.966389238562 -664.966522462799 -0.000133224238 -664.966521756027 0.000000706773 -664.966523448074 -0.000001692047 -664.966523740596 -0.000000292522 -664.966504907295 0.000018833301 -664.966504806613 0.000000100683 -664.966504878162 -0.000000071549 -664.966505006616 -0.000000128454 -664.966505066071 -0.000000059455 -664.966505068192 -0.000000002122 -664.966505068234 -0.000000000042 -664.966505068261 -0.000000000028 -664.966505068258 0.000000000004 -664.966505068 14 6.620297422229e+02 -3.121835009121e+03 1.012038095902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -18.823376 -18.791006 -18.790422 -18.789017 -14.203749 -10.000371 -9.997474 -9.973452 -9.973141 -9.944907 -9.942706 -9.936472 -9.928677 -1.099359 -1.000228 -0.969501 -0.941752 -0.813559 -0.745032 -0.712125 -0.683062 -0.639197 -0.620972 -0.576714 -0.540878 -0.504979 -0.482266 -0.475815 -0.457514 -0.455531 -0.438055 -0.430357 -0.412078 -0.408978 -0.405429 -0.396460 -0.383870 -0.364212 -0.360338 -0.319718 -0.308611 -0.296827 -0.260525 -0.251048 -0.243538 -0.233005 -0.230274 -0.221555 -0.127894 -0.064872 -0.042224 0.018167 0.032806 0.062514 0.072056 0.079043 0.097948 0.109323 0.130712 0.133190 0.145976 0.148586 0.151408 0.166926 0.172140 0.178040 0.188963 0.203127 0.209495 0.216447 0.223377 0.228693 0.258108 0.267738 0.270978 0.275782 0.280679 0.310752 0.318454 0.331244 0.332139 0.340871 0.361409 0.366220 0.369735 0.386243 0.397969 0.400981 0.415509 0.430878 0.447410 0.469358 0.479995 0.492571 0.547395 0.558764 0.573756 0.578286 0.601632 0.609415 0.623817 0.675178 0.689532 0.702036 0.727502 0.751890 0.764875 0.791367 0.825204 0.831126 0.851051 0.865099 0.888475 0.898609 0.905628 0.959148 0.985782 0.993804 1.013871 1.027130 1.054572 1.076051 1.083096 1.110659 1.141356 1.147846 1.186279 1.234724 1.307176 1.361517 1.422674 1.559547 1.700776 1.741242 1.776889 22.227813 22.488910 22.504253 22.523394 22.550205 22.620635 22.675726 22.745105 31.349160 41.458805 41.523044 41.544928 41.563625 29.116207 29.116764 29.117198 29.116984 22.047127 15.956900 15.956968 15.958167 15.953997 15.958571 15.954092 15.954381 15.952985 2.486301 2.546752 2.517571 2.822181 1.661975 1.882186 1.698433 1.763963 1.665067 1.971048 1.564137 1.843556 1.650836 2.234326 1.587430 1.714416 1.628790 1.201350 2.299509 1.311455 1.348748 1.480112 1.484039 1.318138 1.272080 1.375085 1.658587 2.074033 1.680819 2.411936 2.306312 1.633291 2.216148 2.294516 2.249401 2.538947 1.518121 1.976955 2.013729 2.144005 2.243205 1.255289 2.041813 2.139223 1.667611 1.555181 1.466719 1.809882 1.209661 1.511340 1.246284 1.762483 2.292284 1.966409 1.790396 1.183780 2.109601 1.516064 1.231531 1.845969 1.886347 1.284262 2.132807 1.611024 2.265149 1.331083 1.398840 2.090990 1.999566 1.915402 2.160492 2.092188 1.731643 1.832531 1.980663 1.606327 2.143957 2.226335 1.771176 1.931030 2.240709 2.308870 2.124957 2.486199 3.076022 2.569176 2.361108 2.099564 2.586133 2.406631 2.462847 2.535388 2.416397 2.657611 2.543766 2.622691 2.508770 2.711490 2.643589 2.620022 2.655977 2.973137 2.783804 2.893380 2.885940 2.863402 2.512046 2.712666 2.713777 2.761454 2.936029 2.659833 2.797756 2.690985 2.673858 2.721811 3.830064 3.104902 4.899040 5.347308 5.375153 5.409368 57.409670 57.390915 57.402926 57.396650 57.404883 57.397837 57.398776 57.383142 80.066634 105.852044 105.842141 105.840930 105.839934 6.620297422229D+02 PT2314.900S 2017-06-13T08:46:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N C C C C C C C C H H H H H H H H H -0.251113 -0.221128 -0.216015 -0.186864 0.026118 0.319123 0.218481 0.403007 -0.488455 -0.383641 -0.367332 -0.532128 -0.565040 0.282812 0.288379 0.264408 0.215202 0.221469 0.253185 0.258763 0.231219 0.229551 0.00000 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0.254525 0.210806 0.258567 0.239004 0.253989 0.230481 0.228292 0.00000 -2.51198949e+00 -2.35439414e-01 7.33838807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3848 -0.5984 1.8652 6.6786 -72.5642 -72.6835 -76.3711 -14.4721 1.7836 -1.9731 1.3087 1.1895 -2.4982 -14.4721 1.7836 -1.9731 -106.3715 -22.5353 -12.6389 -4.3683 -3.5206 1.8815 7.6358 0.3426 7.0526 -5.0847 -2173.8111 -906.4439 -125.8848 -111.0156 -32.8590 -45.8899 10.2799 -21.4885 12.2628 -565.5381 -418.7979 -181.7179 1.4656 9.6301 12.1226 0 -664.9665051 3.096E-9 1.088E-5 0.9729873,0.8843324,-1.8573197,-10.7596323,1.3260445,-1.4669312 C01 [X(C8H9N1O4)] -2.5119895 -0.2354394 0.7338388 @ -0.000007086 -0.000020230 0.000006818 -0.000011419 -0.000004844 -0.000003972 0.000000836 -0.000031240 -0.000016636 0.000013292 0.000008499 -0.000007805 -0.000030681 0.000029587 -0.000014601 0.000016759 0.000010031 0.000008969 0.000021017 0.000005489 -0.000003719 0.000018875 0.000008049 0.000024677 0.000003825 -0.000011026 -0.000004637 -0.000014895 0.000001505 -0.000004902 -0.000004110 -0.000003962 -0.000004132 -0.000006359 0.000003935 0.000006985 -0.000001862 0.000006549 0.000008987 -0.000006610 0.000001665 0.000010165 0.000006552 -0.000002453 -0.000014975 0.000001278 -0.000000360 -0.000010327 0.000000579 0.000002880 0.000004278 -0.000000089 0.000002400 -0.000007215 0.000001076 -0.000002933 0.000007056 -0.000000062 0.000000657 0.000011125 -0.000003967 -0.000006805 0.000001899 0.000003051 0.000002604 0.000001962 174.08989999999994 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:22OOO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s2;s6s8;s7;s8s10;s1;s2;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000078633 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.08989999999994 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:22OOO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s2;s6s8;s7;s8s10;s1;s2;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8087.inp" -scrdir="/scratch/" chk=000078633-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 000078633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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| 0.000064 0.000020 0.041297 0.009886 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.933542e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.8006641810 148 348 148 48 48 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 22 22 22 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 0 174.08989999999994 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:22OOO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s2;s6s8;s7;s8s10;s1;s2;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.758324 0.000000 4.272114 6.356616 0.000000 2.805317 6.443137 2.277665 0.000000 3.032901 5.681874 1.296961 1.293147 0.000000 1.398254 3.684155 3.677885 2.917242 2.555977 0.000000 2.506155 4.213344 2.369825 2.383605 1.469562 1.435470 0.000000 3.706116 1.391549 4.983022 5.093329 4.292504 2.461679 2.825321 0.000000 2.392666 2.370930 4.790527 4.310690 3.814893 1.407976 2.441229 1.415813 0.000000 3.773126 3.739202 2.739333 3.613363 2.456217 2.468362 1.414917 2.431955 2.810274 0.000000 4.254622 2.490886 4.132621 4.817502 3.764922 2.862454 2.456489 1.421802 2.459473 1.402718 0.000000 1.481904 5.616692 4.907326 2.968455 3.616084 2.458801 3.368365 4.635108 3.347847 4.649096 5.177186 0.000000 6.104695 1.470118 7.013885 7.476058 6.558180 4.913445 5.135240 2.454238 3.723603 4.294618 2.893522 6.971409 0.000000 2.590653 2.568494 5.764144 5.008213 4.708496 2.161221 3.432815 2.174761 1.093108 3.902864 3.446828 3.400997 4.035808 0.000000 4.651073 4.655432 2.361169 3.863677 2.608843 3.444927 2.154114 3.433878 3.903224 1.093543 2.176648 5.453954 4.975911 4.995616 0.000000 5.346931 2.792284 4.757975 5.748755 4.618121 3.955032 3.439622 2.200565 3.458767 2.161918 1.092674 6.248283 2.600255 4.361910 2.503047 0.000000 2.131674 5.238912 5.610125 3.847964 4.324336 2.747103 3.796691 4.446126 3.216207 4.882921 5.161764 1.107178 6.598172 3.089221 5.766742 6.186365 0.000000 2.131741 6.125548 4.350992 2.279842 3.119329 2.784989 3.230416 5.009641 3.891897 4.518139 5.273871 1.102084 7.376068 4.188822 5.151457 6.304637 1.823045 0.000000 2.058988 6.446603 5.614001 3.529245 4.359617 3.330200 4.273580 5.534859 4.172847 5.608954 6.148349 1.099675 7.850333 4.042774 6.397915 7.233198 1.809409 1.805328 0.000000 6.802618 2.049395 8.068228 8.409539 7.553564 5.721070 6.106420 3.322677 4.419555 5.356437 3.962766 7.626100 1.099026 4.490196 6.069781 3.694389 7.157198 8.126887 8.446434 0.000000 6.368712 2.133638 6.833997 7.566798 6.540322 5.142452 5.187013 2.776068 4.085806 4.219945 2.882570 7.398714 1.106113 4.515582 4.769322 2.405067 7.174223 7.769516 8.255731 1.804661 0.000000 6.422373 2.134470 6.952695 7.496901 6.558955 5.155763 5.196855 2.782173 4.101774 4.228700 2.881138 7.139370 1.106277 4.547890 4.783026 2.389639 6.719910 7.409288 8.101423 1.804534 1.812459 0.000000 C8H9NO4 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 0 174.08989999999994 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,5,3,4,2,1/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:22OOO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s2;s6s8;s7;s8s10;s1;s2;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3688743 0.5121902 0.3824329 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= 4656 NPrTT= 24171 LenC2= 4303 LenP2D= 14925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.10D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -664.648051254858 -664.757068170225 -0.109016915366 -664.929181430336 -0.172113260111 -664.732527358250 0.196654072086 -664.939599224022 -0.207071865772 -664.957930689430 -0.018331465409 -664.965133050795 -0.007202361364 -664.966513747367 -0.001380696573 -664.966540307396 -0.000026560029 -664.966541845060 -0.000001537664 -664.966486846800 0.000054998259 -664.966486828362 0.000000018439 -664.966486940172 -0.000000111811 -664.966486924716 0.000000015456 -664.966487026406 -0.000000101689 -664.966487030095 -0.000000003690 -664.966487030190 -0.000000000095 -664.966487030210 -0.000000000020 -664.966487030201 0.000000000010 -664.966487030 19 6.620298081015e+02 -3.121835157304e+03 1.012038197992e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452402. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.96D-15 1.45D-09 XBig12= 6.14D+02 1.51D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.96D-15 1.45D-09 XBig12= 3.98D+02 5.37D+00. 66 vectors produced by pass 2 Test12= 6.96D-15 1.45D-09 XBig12= 1.15D+00 1.20D-01. 66 vectors produced by pass 3 Test12= 6.96D-15 1.45D-09 XBig12= 1.05D-03 3.08D-03. 50 vectors produced by pass 4 Test12= 6.96D-15 1.45D-09 XBig12= 1.43D-07 3.54D-05. 8 vectors produced by pass 5 Test12= 6.96D-15 1.45D-09 XBig12= 1.71D-11 9.79D-07. 2 vectors produced by pass 6 Test12= 6.96D-15 1.45D-09 XBig12= 4.48D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 324 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.610 0.239 123.111 0.639 -1.663 54.980 376.275 6.545 295.400 0.027 -2.686 87.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT767.200S 2017-06-13T08:49:39.000+02:00 -18.82337 -18.79101 -18.79042 -18.78902 -14.20375 -10.00037 -9.99747 -9.97345 -9.97314 -9.94491 -9.94270 -9.93647 -9.92867 -1.09936 -1.00023 -0.96950 -0.94175 -0.81356 -0.74503 -0.71212 -0.68306 -0.63920 -0.62097 -0.57671 -0.54088 -0.50498 -0.48227 -0.47581 -0.45751 -0.45553 -0.43805 -0.43036 -0.41208 -0.40898 -0.40543 -0.39646 -0.38387 -0.36421 -0.36034 -0.31972 -0.30861 -0.29683 -0.26053 -0.25105 -0.24354 -0.23301 -0.23027 -0.22155 -0.12789 -0.06487 -0.04222 0.01817 0.03280 0.06252 0.07206 0.07905 0.09795 0.10932 0.13071 0.13319 0.14598 0.14859 0.15141 0.16691 0.17214 0.17804 0.18896 0.20312 0.20950 0.21645 0.22338 0.22869 0.25812 0.26774 0.27099 0.27579 0.28067 0.31075 0.31845 0.33124 0.33214 0.34088 0.36141 0.36622 0.36976 0.38625 0.39796 0.40099 0.41554 0.43088 0.44741 0.46936 0.48001 0.49257 0.54740 0.55876 0.57376 0.57828 0.60163 0.60942 0.62379 0.67518 0.68954 0.70203 0.72751 0.75190 0.76488 0.79137 0.82521 0.83111 0.85106 0.86511 0.88847 0.89862 0.90563 0.95915 0.98577 0.99379 1.01387 1.02713 1.05458 1.07605 1.08309 1.11065 1.14135 1.14785 1.18628 1.23472 1.30719 1.36152 1.42268 1.55955 1.70078 1.74124 1.77690 22.22782 22.48891 22.50426 22.52340 22.55021 22.62064 22.67573 22.74511 31.34916 41.45880 41.52305 41.54493 41.56363 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 22 O O O O N C C C C C C C C H H H H H H H H H -0.279565 -0.248787 -0.219785 -0.211998 0.022127 0.280506 0.250592 0.365450 -0.461470 -0.341646 -0.345534 -0.514747 -0.535663 0.282670 0.282164 0.254526 0.210816 0.258586 0.239016 0.253989 0.230474 0.228281 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C C C C C C -0.279565 -0.248787 -0.219785 -0.211998 0.022127 0.280506 0.250592 0.365450 -0.178801 -0.059482 -0.091008 0.193671 0.177081 0.00000 2.48830752e+00 3.44922901e-01 7.70413615e-01 1.78610173e+02 2.38557148e-01 1.23110730e+02 6.39048772e-01 -1.66297306e+00 5.49800121e+01 -12.7194 -8.2948 -0.0006 -0.0003 0.0010 6.6045 27.7025 74.8386 92.7053 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 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|A|A|A 27.5790 74.8323 92.7011 123.7733 137.0370 173.2871 189.7232 215.0083 238.3197 287.6973 300.9225 330.5207 341.5128 426.6160 473.2958 524.1026 574.0066 593.3143 647.1878 667.1811 698.1127 732.3530 762.3751 816.2389 860.2061 881.0269 959.0366 963.4492 998.3883 1072.1175 1101.5124 1110.7948 1141.2718 1143.7275 1152.1926 1174.9460 1216.8771 1230.4653 1270.5348 1342.8112 1391.8663 1414.2537 1428.0330 1441.4313 1452.4763 1469.4231 1470.1924 1471.1007 1480.2322 1559.5411 1615.4912 2972.7850 2976.7031 3066.8122 3088.3855 3135.7412 3137.3571 3165.8303 3181.2423 3184.5850 7.7287 3.9542 3.9265 3.3396 1.0792 4.4773 3.8276 1.1885 5.5103 4.5189 5.4107 5.8543 6.8593 5.1847 3.7695 6.2981 6.5023 5.3494 4.9996 4.3402 6.7755 3.7753 9.8797 1.5430 5.7200 1.6813 2.8419 1.9636 3.2323 4.2613 1.2268 1.2579 1.8034 1.5634 1.4103 1.5789 8.0883 1.9654 2.4515 5.9370 8.8312 2.1587 1.3831 1.4243 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