Gaussian 09 GINC-KIMIK2069 CBGUSER 000036852 EM64L-G09RevD.01 4-May-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 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,12,9,8,7,11,5,4,6,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s2s6;s1s10;s8;s9s12;s1;s3;s7;s8;s9;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16033.inp" -scrdir="/scratch/" chk=000036852.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 000036852 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R23 R24 R25 R26 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 14 11 14 10 4 6 15 5 8 7 9 7 10 16 12 17 13 18 11 19 20 13 21 22 23 24 25 1.4149 1.4235 1.2564 1.3768 1.3691 1.0108 1.3966 1.3993 1.423 1.4089 1.376 1.4286 1.0818 1.3977 1.0848 1.3996 1.0863 1.5428 1.096 1.096 1.3936 1.087 1.0868 1.0943 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 A38 A39 A40 A41 A42 A43 11 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 5 5 13 2 2 6 1 1 1 10 10 19 8 8 13 9 9 12 1 1 1 23 23 24 1 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 6 15 15 5 8 8 7 9 9 7 10 10 6 16 16 12 17 17 13 18 18 6 11 11 10 19 20 19 20 20 13 21 21 12 22 22 23 24 25 24 25 25 111.7718 110.1754 124.7218 125.1028 107.1173 130.2211 122.6615 107.0602 118.7713 134.1686 107.9233 123.7404 128.3363 107.7238 126.0286 126.2476 117.5508 121.4689 120.9803 119.2028 120.782 120.0152 124.1749 116.3586 119.4665 112.0244 109.3129 109.4207 108.0259 107.9888 110.0431 121.0398 119.4068 119.5534 120.7738 119.5283 119.6978 110.4659 110.4716 108.3152 110.2045 108.6569 108.6653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 14 14 14 11 11 11 6 6 15 15 4 4 15 15 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 4 4 17 17 5 5 18 18 2 2 2 6 6 6 8 8 21 21 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 14 14 14 4 4 4 4 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 13 13 13 13 10 19 20 23 24 25 5 8 5 8 7 10 7 10 7 9 7 9 12 17 12 17 6 16 6 16 13 18 13 18 5 16 5 16 2 11 2 11 13 21 13 21 12 22 12 22 1 19 20 1 19 20 9 22 9 22 -179.9995 -60.2984 60.2741 61.1145 -61.0814 -179.9902 0.001 -179.9988 179.9828 -0.0169 -0.005 179.9233 -179.9868 -0.0585 0.0033 -179.9859 -179.997 0.0138 -179.9907 -0.0061 0.0096 179.9942 -0.0063 -179.9949 179.9805 -0.0081 -0.0311 179.9904 179.9833 0.0048 0.0069 179.9955 -179.9171 0.0715 0.17 -179.9189 -179.9169 -0.0058 -0.0157 179.9885 179.9996 0.0038 0.0256 -179.9782 -179.9958 0.0005 -1.0835 -121.5355 119.4778 178.9986 58.5466 -60.4401 -0.0017 -179.9979 179.9941 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5108 LenP2D= 17433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.35D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.01381 0.01495 0.01696 0.01935 0.01990 0.02026 0.02036 0.02045 0.02060 0.02077 0.02101 0.02108 0.02127 0.02136 0.02150 0.02210 0.03451 0.06213 0.07305 0.09882 0.10401 0.10606 0.11325 0.14140 0.15267 0.16000 0.16000 0.16000 0.16000 0.16009 0.16021 0.16165 0.19146 0.21886 0.22074 0.22613 0.23193 0.23986 0.24812 0.25003 0.25107 0.27444 0.28364 0.33771 0.34165 0.34201 0.34323 0.34597 0.35177 0.35203 0.35255 0.35446 0.35818 0.38455 0.39012 0.40148 0.41378 0.41546 0.42989 0.44047 0.45208 0.45877 0.45969 0.46408 0.47758 0.48176 0.52136 0.81733 RFO step: Lambda=-6.21638930D-07. 1 2 0.00098392 0.00000086 0.00000055 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A36 A37 A38 A39 A40 A41 A42 A43 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 D51 D52 D53 D54 D55 D56 2.73391 2.76344 2.39345 2.62504 2.65296 1.92918 2.73672 2.67377 2.72041 2.69021 2.65994 2.78453 2.05819 2.65842 2.06934 2.65422 2.07010 2.89565 2.10812 2.10831 2.70389 2.07044 2.06988 2.10030 2.10028 2.07959 1.94994 1.91450 2.24314 2.12555 1.87254 2.28000 2.13065 1.86851 2.07904 2.33563 1.89630 2.06419 2.32270 1.87293 2.20789 2.20236 2.04808 2.12231 2.11279 2.07331 2.10356 2.10632 2.10072 2.15257 2.02990 1.91579 1.94382 1.94374 1.89441 1.89336 1.87106 2.12094 2.08328 2.07897 2.11436 2.09232 2.07651 1.94935 1.94912 1.84859 1.89875 1.90849 1.90858 3.13833 -1.04642 1.04126 1.06584 -1.06488 -3.14110 0.00013 -3.14143 3.14136 -0.00020 -0.00004 -3.14108 -3.14130 0.00085 -0.00017 -3.14159 3.14140 -0.00003 3.14158 0.00000 0.00002 -3.14156 0.00014 -3.14121 3.14153 0.00018 0.00001 3.14151 -3.14135 0.00015 -0.00007 3.14128 3.14085 -0.00098 -0.00236 3.13930 3.13995 -0.00157 -0.00001 3.14159 3.14157 -0.00001 0.00000 3.14157 -3.14150 0.00007 -0.00970 -2.13790 2.11774 3.13182 1.00362 -1.02393 0.00000 -3.14157 3.14158 0.00001 -0.00006 -0.00002 0.00018 0.00004 0.00009 0.00003 0.00005 0.00002 0.00005 -0.00002 0.00011 -0.00027 0.00004 0.00003 0.00002 0.00002 0.00001 0.00016 0.00003 0.00004 0.00002 0.00002 0.00003 0.00004 0.00004 0.00007 0.00004 -0.00012 0.00000 0.00012 0.00009 -0.00006 -0.00003 0.00001 0.00005 -0.00006 0.00010 0.00008 -0.00018 -0.00007 0.00000 0.00007 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00012 0.00006 0.00004 0.00001 0.00003 -0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00004 0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 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 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00041 0.00012 0.00038 -0.00021 -0.00005 0.00008 -0.00001 0.00011 0.00004 0.00030 -0.00030 0.00001 0.00011 0.00004 0.00008 0.00003 0.00054 0.00008 0.00011 0.00007 0.00005 0.00006 0.00019 0.00019 0.00011 0.00035 -0.00002 -0.00084 0.00086 0.00001 -0.00018 0.00017 -0.00003 -0.00010 0.00012 0.00007 0.00100 -0.00107 -0.00002 0.00006 -0.00004 -0.00010 0.00012 -0.00002 -0.00002 0.00009 -0.00007 0.00016 -0.00012 -0.00005 -0.00046 0.00021 0.00019 0.00007 0.00006 -0.00008 -0.00002 -0.00004 0.00006 0.00007 -0.00012 0.00005 0.00023 0.00023 0.00011 -0.00031 -0.00013 -0.00012 0.00006 -0.00001 0.00016 -0.00004 0.00004 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00000 0.00000 0.00068 -0.00063 0.00071 -0.00060 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00075 -0.00077 -0.00075 0.00060 0.00058 0.00060 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00009 0.00010 -0.00018 0.00023 0.00006 -0.00012 0.00002 0.00001 -0.00010 -0.00008 -0.00051 0.00006 -0.00002 0.00001 -0.00001 -0.00001 0.00022 0.00000 -0.00002 -0.00011 0.00000 0.00001 -0.00005 -0.00005 0.00011 -0.00009 -0.00039 0.00032 0.00007 0.00028 -0.00009 -0.00019 0.00002 0.00025 -0.00027 0.00031 -0.00021 -0.00011 -0.00022 -0.00015 0.00037 -0.00001 -0.00002 0.00003 -0.00011 0.00010 0.00000 -0.00004 -0.00007 0.00011 -0.00014 0.00006 0.00006 -0.00007 -0.00001 0.00010 0.00012 -0.00020 0.00008 -0.00007 -0.00014 0.00021 -0.00011 -0.00011 0.00011 0.00023 -0.00007 -0.00007 0.00000 -0.00015 0.00006 0.00006 -0.00008 -0.00001 -0.00009 -0.00005 -0.00010 -0.00006 0.00003 -0.00003 0.00004 -0.00003 0.00012 0.00004 0.00008 0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00010 -0.00010 -0.00001 -0.00001 -0.00004 0.00006 -0.00014 -0.00005 0.00005 0.00005 0.00012 0.00012 0.00018 0.00022 0.00009 0.00013 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00004 -0.00005 -0.00005 0.00066 0.00072 0.00065 0.00062 0.00068 0.00061 -0.00001 -0.00002 -0.00001 -0.00002 -0.00029 -0.00032 0.00023 0.00020 0.00001 0.00001 -0.00003 0.00001 0.00013 -0.00006 0.00022 -0.00082 0.00007 0.00008 0.00005 0.00007 0.00002 0.00076 0.00008 0.00009 -0.00004 0.00005 0.00007 0.00013 0.00013 0.00022 0.00027 -0.00042 -0.00052 0.00094 0.00029 -0.00027 -0.00002 -0.00001 0.00015 -0.00015 0.00038 0.00080 -0.00118 -0.00025 -0.00009 0.00033 -0.00011 0.00010 0.00001 -0.00013 0.00020 -0.00007 0.00012 -0.00018 0.00006 -0.00060 0.00028 0.00025 0.00000 0.00006 0.00002 0.00010 -0.00024 0.00014 0.00000 -0.00026 0.00026 0.00011 0.00012 0.00023 -0.00008 -0.00019 -0.00019 0.00005 -0.00016 0.00022 0.00003 -0.00003 -0.00001 -0.00009 -0.00003 -0.00010 -0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00013 0.00005 0.00008 0.00000 -0.00004 -0.00004 0.00003 0.00003 -0.00013 -0.00013 -0.00003 -0.00003 -0.00004 0.00007 -0.00015 -0.00004 0.00008 0.00008 0.00013 0.00013 0.00086 -0.00041 0.00080 -0.00046 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00005 -0.00005 -0.00005 -0.00008 -0.00006 -0.00011 0.00123 0.00125 0.00120 -0.00002 -0.00002 -0.00002 -0.00002 2.73362 2.76313 2.39367 2.62523 2.65297 1.92919 2.73669 2.67378 2.72053 2.69015 2.66016 2.78371 2.05827 2.65850 2.06939 2.65429 2.07011 2.89641 2.10820 2.10840 2.70385 2.07049 2.06995 2.10044 2.10041 2.07981 1.95020 1.91408 2.24262 2.12649 1.87282 2.27973 2.13063 1.86851 2.07919 2.33548 1.89667 2.06499 2.32152 1.87269 2.20780 2.20269 2.04797 2.12242 2.11280 2.07318 2.10376 2.10625 2.10084 2.15239 2.02996 1.91519 1.94410 1.94399 1.89442 1.89342 1.87107 2.12104 2.08304 2.07911 2.11436 2.09207 2.07676 1.94946 1.94924 1.84882 1.89867 1.90830 1.90839 3.13838 -1.04658 1.04147 1.06586 -1.06492 -3.14111 0.00004 -3.14146 3.14126 -0.00024 -0.00004 -3.14111 -3.14128 0.00083 -0.00004 -3.14154 3.14147 -0.00003 3.14155 -0.00004 0.00006 -3.14153 0.00002 -3.14134 3.14150 0.00015 -0.00002 3.14158 -3.14150 0.00010 0.00001 3.14136 3.14098 -0.00085 -0.00151 3.13889 3.14076 -0.00204 -0.00003 3.14157 3.14156 -0.00002 0.00005 -3.14157 -3.14155 0.00002 -0.00978 -2.13796 2.11763 3.13305 1.00487 -1.02272 -0.00002 -3.14159 3.14156 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000051 0.003166 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.009369e-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 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 14 11 14 10 4 6 15 5 8 7 9 7 10 16 12 17 13 18 11 19 20 13 21 22 23 24 25 1.4467 1.4624 1.2666 1.3891 1.4039 1.0209 1.4482 1.4149 1.4396 1.4236 1.4076 1.4735 1.0891 1.4068 1.095 1.4046 1.0954 1.5323 1.1156 1.1157 1.4308 1.0956 1.0953 1.1114 1.1114 1.1005 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 A36 A37 A38 A39 A40 A41 A42 A43 11 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 5 5 13 2 2 6 1 1 1 10 10 19 8 8 13 9 9 12 1 1 1 23 23 24 1 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 6 15 15 5 8 8 7 9 9 7 10 10 6 16 16 12 17 17 13 18 18 6 11 11 10 19 20 19 20 20 13 21 21 12 22 22 23 24 25 24 25 25 111.7231 109.6926 128.5223 121.7851 107.2884 130.6346 122.077 107.058 119.1202 133.8218 108.6498 118.2694 133.0808 107.3112 126.5027 126.1861 117.3466 121.5997 121.0538 118.7917 120.5252 120.6831 120.3623 123.3333 116.3044 109.7667 111.3725 111.3678 108.5419 108.4817 107.2037 121.5209 119.363 119.1162 121.1437 119.8813 118.975 111.6895 111.6766 105.9166 108.7905 109.3486 109.3536 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 D51 D52 D53 D54 D55 14 14 14 11 11 11 6 6 15 15 4 4 15 15 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 4 4 17 17 5 5 18 18 2 2 2 6 6 6 8 8 21 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 11 11 11 14 14 14 4 4 4 4 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 13 13 13 10 19 20 23 24 25 5 8 5 8 7 10 7 10 7 9 7 9 12 17 12 17 6 16 6 16 13 18 13 18 5 16 5 16 2 11 2 11 13 21 13 21 12 22 12 22 1 19 20 1 19 20 9 22 9 179.8129 -59.9554 59.6595 61.0681 -61.0132 -179.9721 0.0075 -179.9907 179.9865 -0.0117 -0.0023 -179.9705 -179.983 0.0488 -0.0097 -179.9999 179.9887 -0.0015 179.9994 -0.0001 0.0014 -179.9981 0.0083 -179.9778 179.9965 0.0104 0.0008 179.9954 -179.9863 0.0084 -0.0039 179.9823 179.9577 -0.0561 -0.1354 179.8686 179.906 -0.0901 -0.0006 179.9999 179.9989 -0.0006 -0.0001 -180.0014 -179.9947 0.004 -0.5558 -122.4927 121.3373 179.4401 57.5032 -58.6668 0.0 -179.9987 179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 178.12319999999994 AuxInfo=1/0/N:14,13,12,9,8,7,11,5,4,6,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s2s6;s1s10;s8;s9s12;s1;s3;s7;s8;s9;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.637866 0.000000 4.920718 2.896501 0.000000 6.022525 4.239133 1.376822 0.000000 5.805009 4.612734 2.231139 1.396583 0.000000 3.773185 2.373993 1.369121 2.251757 2.260625 0.000000 4.444621 3.662791 2.219748 2.267489 1.423016 1.375969 0.000000 7.371700 5.396020 2.518335 1.399341 2.453155 3.621656 3.611768 0.000000 7.050415 6.018029 3.557636 2.414453 1.408907 3.655254 2.608430 2.830471 0.000000 2.453435 1.256353 2.467448 3.620555 3.660010 1.428633 2.524460 4.937640 5.028723 0.000000 1.414871 2.383259 3.853565 4.799382 4.439366 2.567057 3.052484 6.183903 5.649985 1.542824 0.000000 8.362360 6.615992 3.722918 2.391891 2.800259 4.597216 4.193929 1.397728 2.428400 5.998380 7.077006 0.000000 8.227286 6.877477 4.121639 2.763973 2.422418 4.612755 3.812506 2.429964 1.399603 6.037979 6.856161 1.393643 0.000000 1.423499 4.058734 6.164182 7.149253 6.722776 4.912726 5.306285 8.532649 7.841263 3.732579 2.349955 9.412756 9.114301 0.000000 5.137523 2.736074 1.010756 2.121930 3.205608 2.118413 3.193414 2.866025 4.473970 2.767515 4.289458 4.220403 4.862396 6.481760 0.000000 4.266216 4.157782 3.266510 3.313690 2.237487 2.196355 1.081837 4.610606 3.044054 2.912368 2.861529 5.023363 4.398954 4.859167 4.206784 0.000000 7.768792 5.534886 2.857482 2.172500 3.436403 4.155080 4.436201 1.084773 3.915244 5.317161 6.700792 2.165942 3.415546 9.021079 2.816692 5.485980 0.000000 7.239712 6.585684 4.406350 3.407131 2.175228 4.221173 2.957659 3.916688 1.086305 5.481457 5.825451 3.409671 2.158713 7.851764 5.375007 3.002583 5.001456 0.000000 2.056432 3.087632 4.127216 4.902181 4.368606 2.821602 2.991786 6.282743 5.462535 2.151315 1.096039 7.060482 6.718613 2.603286 4.676250 2.612595 6.885039 5.529199 0.000000 2.057726 3.075387 4.136933 4.918751 4.392153 2.834045 3.016235 6.298772 5.489381 2.150788 1.095981 7.080771 6.743309 2.604691 4.679985 2.643107 6.897105 5.559005 1.796070 0.000000 9.395583 7.537095 4.645410 3.381580 3.887190 5.622782 5.278521 2.151070 3.408069 7.001838 8.132602 1.086968 2.148974 10.474688 5.002971 6.107664 2.489874 4.298972 8.126720 8.146285 0.000000 9.180737 7.939719 5.206790 3.850719 3.407449 5.644283 4.737664 3.409348 2.153890 7.060756 7.789185 2.150349 1.086763 9.995063 5.945360 5.184002 4.307071 2.478626 7.594967 7.621177 2.468184 0.000000 2.076840 4.540433 6.383502 7.265752 6.723502 5.094651 5.317475 8.652264 7.754477 4.061167 2.628558 9.448999 9.059501 1.094331 6.786246 4.760712 9.205555 7.679942 2.401655 2.999782 10.519087 9.892402 0.000000 2.076822 4.532026 6.390419 7.277775 6.739740 5.102109 5.332043 8.664810 7.774454 4.061049 2.628332 9.465194 9.078917 1.094218 6.789332 4.778291 9.215416 7.702499 2.998618 2.403039 10.535262 9.913684 1.794991 0.000000 2.049278 4.567724 6.968589 8.042546 7.715456 5.791116 6.311657 9.405254 8.877063 4.501932 3.283807 10.353717 10.123955 1.093223 7.169701 5.924990 9.818003 8.924120 3.591267 3.592782 11.401374 11.028622 1.777110 1.777112 0.000000 2.3173763 0.3032970 0.2691262 -9.94943 -9.94800 -9.93363 -9.91368 -9.91312 -9.91111 -9.91084 -9.91076 -9.90519 -0.96752 -0.94756 -0.92590 -0.78608 -0.74053 -0.70425 -0.68405 -0.66678 -0.61655 -0.58576 -0.56505 -0.54569 -0.51923 -0.48669 -0.44889 -0.44703 -0.44425 -0.43111 -0.41266 -0.40581 -0.39957 -0.39580 -0.38105 -0.37725 -0.36656 -0.34616 -0.33131 -0.32568 -0.31217 -0.30326 -0.26511 -0.26180 -0.22200 -0.20735 -0.20157 -0.19791 -0.09554 -0.03366 -0.01249 0.05065 0.05474 0.06783 0.08421 0.09811 0.10395 0.11491 0.12372 0.12880 0.13127 0.13805 0.15707 0.16673 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5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13229 0.85944 0.94223 0.89351 0.94880 1.12986 1.36889 0.13230 0.34204 0.47773 1.13254 0.85913 0.97834 0.86501 1.31061 1.10222 0.95176 0.40654 0.23923 0.35084 1.15906 0.83112 0.82755 0.71831 0.97936 1.01678 1.15669 0.11224 0.17767 0.44258 1.17427 0.81387 0.76452 0.27288 0.88060 0.92322 0.82303 -0.03580 -0.01176 0.19490 1.17424 0.81388 0.75583 0.36689 0.93078 0.91922 0.81331 -0.14591 -0.16356 0.21956 1.17424 0.81398 0.76136 0.29443 0.90350 0.88390 0.85592 -0.09582 -0.11157 0.21844 1.17424 0.81397 0.74118 0.59075 0.91395 0.94308 0.80561 0.08941 0.19214 0.26018 1.17429 0.81413 0.74664 0.52161 0.90972 0.94541 0.79534 0.02627 0.18055 0.25070 1.17435 0.81404 0.75080 0.55520 0.91888 0.94658 0.76007 0.06763 0.20242 0.24014 1.17452 0.81377 0.78671 0.31595 0.93188 0.87310 0.70083 0.11589 0.08206 0.17836 1.17429 0.81413 0.74415 0.60478 0.76469 0.90882 0.96577 0.02502 0.14946 0.18125 1.17438 0.81413 0.75670 0.51686 0.94037 0.92404 0.75869 0.10403 -0.02029 0.24359 1.17436 0.81414 0.75359 0.51072 0.93334 0.92539 0.77343 0.09958 0.01522 0.24996 1.17430 0.81430 0.75040 0.64592 0.87048 0.83094 0.96381 0.14766 0.12859 0.18251 0.48982 0.18021 0.51697 0.21584 0.51892 0.23707 0.52001 0.23510 0.51771 0.26908 0.51752 0.26868 0.51930 0.24675 0.51944 0.24764 0.51985 0.28081 0.51988 0.28057 0.51683 0.23913 -2.1487 -2.9880 0.0235 3.6804 -76.7892 -74.9766 -84.9739 -17.0022 0.1207 -0.0393 2.1241 3.9367 -6.0607 -17.0022 0.1207 -0.0393 -33.1452 10.3643 0.0899 -29.3605 -53.2320 0.1178 8.4166 4.7921 -0.0968 0.0776 -3875.2163 -594.6319 -101.5486 -179.4701 0.6349 18.1857 -0.0927 0.1246 0.0878 -813.0115 -794.5829 -130.5493 -0.0804 -0.2301 9.0244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:14,13,12,9,8,7,11,5,4,6,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s2s6;s1s10;s8;s9s12;s1;s3;s7;s8;s9;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.734462 0.000000 4.907413 2.782324 0.000000 6.057015 4.152677 1.389110 0.000000 5.903025 4.620126 2.285307 1.448209 0.000000 3.787926 2.379513 1.403885 2.283598 2.293374 0.000000 4.554822 3.735604 2.283857 2.322241 1.439577 1.407578 0.000000 7.408487 5.293889 2.547839 1.414896 2.505112 3.672459 3.675000 0.000000 7.188573 6.043335 3.623103 2.475990 1.423596 3.702768 2.633829 2.892732 0.000000 2.437298 1.266558 2.470143 3.659710 3.752952 1.473508 2.643069 4.982230 5.144666 0.000000 1.446725 2.466795 3.840644 4.831011 4.516081 2.553492 3.133072 6.225911 5.764206 1.532313 0.000000 8.428787 6.537707 3.755383 2.410322 2.830301 4.641010 4.239102 1.406776 2.469584 6.059884 7.141098 0.000000 8.336076 6.853652 4.171958 2.805039 2.434224 4.655350 3.839461 2.476088 1.404555 6.128848 6.948853 1.430839 0.000000 1.462350 4.193965 6.197797 7.237816 6.867348 4.957063 5.445510 8.628372 8.034879 3.758175 2.407810 9.542853 9.284960 0.000000 5.011477 2.491109 1.020878 2.176757 3.284421 2.126715 3.250655 2.959168 4.574909 2.674291 4.187951 4.315742 4.966701 6.404520 0.000000 4.438376 4.293329 3.335938 3.379221 2.263627 2.231097 1.089150 4.684521 3.076930 3.063425 2.999929 5.081089 4.434796 5.056569 4.262124 0.000000 7.783262 5.409111 2.895863 2.196530 3.502856 4.221626 4.516607 1.095046 3.987757 5.351864 6.731577 2.183446 3.471743 9.093117 2.925836 5.575073 0.000000 7.414181 6.649285 4.478659 3.476582 2.193353 4.269786 2.978297 3.988146 1.095447 5.617404 5.967605 3.464656 2.177856 8.083455 5.474059 3.028323 5.083152 0.000000 2.124578 3.180096 4.121909 4.937105 4.431781 2.795369 3.042724 6.332540 5.564669 2.163250 1.115569 7.128596 6.806391 2.691704 4.598683 2.713009 6.929058 5.655401 0.000000 2.124599 3.173426 4.125734 4.944950 4.445244 2.803055 3.058673 6.339373 5.580057 2.162538 1.115672 7.138297 6.819633 2.689338 4.598157 2.734894 6.933006 5.673425 1.795955 0.000000 9.462642 7.453751 4.687820 3.408823 3.925637 5.678409 5.333255 2.165861 3.449734 7.067170 8.201400 1.095630 2.184789 10.607242 5.114208 6.173008 2.508935 4.353937 8.201695 8.210644 0.000000 9.319074 7.933737 5.266561 3.899990 3.431648 5.699314 4.776895 3.453687 2.169209 7.170697 7.908914 2.183002 1.095335 10.201150 6.057570 5.233400 4.358311 2.509263 7.710368 7.724636 2.494564 0.000000 2.138948 4.699839 6.456334 7.396744 6.902019 5.165172 5.479613 8.795172 7.984969 4.120235 2.707608 9.626861 9.272942 1.111432 6.754288 4.974372 9.326922 7.945836 2.512006 3.088476 10.701636 10.142885 0.000000 2.138777 4.692546 6.456048 7.399469 6.908878 5.167196 5.487078 8.797330 7.994199 4.117677 2.706977 9.631580 9.280762 1.111418 6.750829 4.985829 9.326746 7.957751 3.091338 2.508638 10.705873 10.152014 1.807294 0.000000 2.057221 4.666250 6.964458 8.094912 7.838821 5.815119 6.437966 9.458264 9.052517 4.494331 3.325518 10.446503 10.269054 1.100474 7.042520 6.118009 9.839218 9.146150 3.676102 3.674246 11.493072 11.211569 1.804657 1.804702 0.000000 2.2588635 0.2967793 0.2632094 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5089 LenP2D= 17311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.93D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.891788168223 -629.966388818118 -0.074600649895 -630.045455215987 -0.079066397869 -629.575082655167 0.470372560821 -630.090300549890 -0.515217894723 -630.127192991984 -0.036892442095 -630.129277665745 -0.002084673760 -630.129753171753 -0.000475506009 -630.129764706432 -0.000011534678 -630.129768862246 -0.000004155815 -630.129804707339 -0.000035845093 -630.129804778033 -0.000000070694 -630.129804797074 -0.000000019040 -630.129804952771 -0.000000155698 -630.129804961890 -0.000000009119 -630.129804962115 -0.000000000225 -630.129804962170 -0.000000000055 -630.129804962193 -0.000000000023 -630.129804962 18 6.280147072481e+02 -3.104615014487e+03 1.029118368915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.45378364e-01 -1.17556074e+00 9.24204232e-03 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003544695 0.031776223 -0.000347284 -0.007503921 0.024281913 -0.000089650 -0.008421583 0.032065648 -0.000058265 -0.004738196 0.025810799 -0.000072610 -0.002619029 -0.030598794 0.000103049 0.006913584 -0.008115051 -0.000061709 -0.001937470 -0.031348461 0.000047290 -0.004353779 0.007499424 -0.000021250 -0.004698700 -0.009039471 0.000062348 0.042551636 0.001489003 0.000135508 -0.017237306 -0.003354153 -0.000319395 -0.005537500 0.021991008 -0.000077081 0.003731284 -0.024105956 0.000053007 0.007991844 -0.003581577 -0.000090705 0.005905352 0.007182517 -0.000005085 0.002472725 -0.004208304 0.000001988 -0.001206640 0.007076396 -0.000026441 0.001176566 -0.006257285 0.000019179 -0.005823310 -0.011012144 -0.007105841 -0.005584087 -0.010747825 0.007666809 -0.005211527 0.002744665 -0.000017788 -0.004543829 -0.003562183 -0.000007757 0.000614870 -0.010243711 -0.007631400 0.000780665 -0.010046811 0.007941478 0.003733656 0.004304131 -0.000098392 0.042551636 0.011563127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -630.144104611063 -630.144197426243 -0.000092815180 -630.144197243244 0.000000182999 -630.144197613624 -0.000000370380 -630.144254483103 -0.000056869479 -630.144253928996 0.000000554107 -630.144254738268 -0.000000809272 -630.144254757926 -0.000000019658 -630.144254787625 -0.000000029699 -630.144254788432 -0.000000000807 -630.144254788472 -0.000000000040 -630.144254788482 -0.000000000010 -630.144254788493 -0.000000000011 -630.144254788 13 6.270980853732e+02 -3.081935876499e+03 1.018397882733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13241 0.85934 0.94915 0.91175 0.93282 1.10800 1.36574 0.15176 0.35225 0.48167 1.13256 0.85912 0.97908 0.86800 1.33025 1.06568 0.96169 0.43187 0.22370 0.35581 1.15912 0.83112 0.82596 0.74261 0.97117 1.00840 1.14426 0.13689 0.19159 0.44670 1.17434 0.81395 0.76274 0.31255 0.86617 0.90871 0.81341 -0.03218 -0.03053 0.19915 1.17432 0.81395 0.75428 0.41171 0.91946 0.89717 0.80546 -0.13873 -0.15648 0.22712 1.17436 0.81403 0.75919 0.36737 0.88171 0.86000 0.84433 -0.09438 -0.13018 0.23318 1.17429 0.81403 0.74031 0.60030 0.90191 0.93181 0.80189 0.09098 0.18400 0.26714 1.17433 0.81416 0.74713 0.53005 0.90145 0.93901 0.79144 0.02720 0.16794 0.25479 1.17438 0.81406 0.75052 0.56146 0.91193 0.94005 0.76055 0.06781 0.19063 0.24492 1.17457 0.81381 0.78678 0.33704 0.92267 0.86849 0.68879 0.10476 0.06427 0.18055 1.17435 0.81413 0.74175 0.63264 0.75488 0.90254 0.95508 0.02092 0.14337 0.18816 1.17443 0.81417 0.75618 0.53297 0.93274 0.91019 0.75347 0.09811 -0.01281 0.24952 1.17440 0.81417 0.75315 0.52560 0.92867 0.90973 0.76887 0.10260 0.01355 0.25527 1.17437 0.81432 0.74810 0.66267 0.84247 0.83596 0.95200 0.14127 0.13858 0.19053 0.48185 0.18137 0.51307 0.22697 0.51396 0.24568 0.51547 0.24313 0.50845 0.27352 0.50830 0.27362 0.51550 0.25794 0.51567 0.25847 0.51230 0.28703 0.51229 0.28696 0.51334 0.24319 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 23 24 25 O O N C C C C C C C C C C C H H H H H H H H H H H -0.244890 -0.207753 -0.457807 0.211687 0.291741 0.290381 -0.506669 -0.347494 -0.416312 0.058260 -0.327806 -0.208950 -0.246018 -0.500284 0.336783 0.259968 0.240360 0.241399 0.218030 0.218087 0.226550 0.225858 0.200667 0.200744 0.243468 0.00000 -5.78153308e-01 -1.26574936e+00 1.26953943e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4695 -3.2172 0.0323 3.5371 -74.5081 -74.9986 -85.7752 -17.0249 0.1309 -0.0052 3.9192 3.4287 -7.3479 -17.0249 0.1309 -0.0052 -16.8044 9.1835 0.2994 -27.2329 -52.8835 0.4978 9.9261 5.2102 0.0558 0.1155 -3904.4053 -607.6859 -103.4717 -187.1772 1.9112 12.1473 0.5250 0.9813 0.5065 -826.3729 -818.7436 -133.8786 0.1526 0.1688 6.6643 0 -630.1442548 3.564E-9 8.246E-5 2.9138297,2.5491458,-5.4629755,-12.6575935,0.0972937,-0.003852 C01 [X(C11H11N1O2)] -0.5781533 -1.2657494 0.0126954 @ -0.000075885 -0.000007251 0.000004844 0.000032114 0.000173261 0.000058877 0.000057193 0.000201985 0.000003469 0.000060780 -0.000085561 0.000006802 -0.000145831 0.000042121 -0.000012775 0.000135903 0.000193439 0.000049961 0.000146974 -0.000173311 0.000009302 0.000001032 0.000057490 -0.000000537 0.000073176 -0.000057855 -0.000007617 -0.000326693 -0.000175553 -0.000166984 0.000194203 -0.000119745 0.000047494 0.000025100 -0.000065119 0.000000018 -0.000023412 0.000056089 0.000002374 -0.000098806 0.000069042 0.000000237 -0.000049964 0.000043605 -0.000004843 -0.000017608 -0.000050473 0.000005920 -0.000006203 0.000024798 -0.000000220 -0.000014752 -0.000013113 0.000001496 -0.000031498 -0.000022125 -0.000020973 -0.000020698 -0.000041200 0.000022483 -0.000007347 0.000034245 -0.000000040 -0.000002770 -0.000043801 0.000000753 0.000009870 -0.000028415 -0.000035110 0.000010123 -0.000028148 0.000035828 0.000074999 0.000015595 -0.000000759 178.12319999999994 AuxInfo=1/0/N:14,13,12,9,8,7,11,5,4,6,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s2s6;s1s10;s8;s9s12;s1;s3;s7;s8;s9;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000036852 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,12,9,8,7,11,5,4,6,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s2s6;s1s10;s8;s9s12;s1;s3;s7;s8;s9;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9569.inp" -scrdir="/scratch/" chk=000036852-Freq.chk nprocshared=8 mem=31GB #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 000036852 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000326 0.000083 0.042312 0.011978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.264290e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 806.2956724148 162 380 162 50 50 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 25 25 25 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 0 0 0 178.12319999999994 AuxInfo=1/0/N:14,13,12,9,8,7,11,5,4,6,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s2s6;s1s10;s8;s9s12;s1;s3;s7;s8;s9;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.734463 0.000000 4.907413 2.782324 0.000000 6.057015 4.152677 1.389109 0.000000 5.903025 4.620126 2.285307 1.448209 0.000000 3.787926 2.379513 1.403886 2.283597 2.293374 0.000000 4.554822 3.735604 2.283856 2.322241 1.439577 1.407577 0.000000 7.408486 5.293888 2.547838 1.414896 2.505111 3.672458 3.674999 0.000000 7.188572 6.043335 3.623103 2.475991 1.423596 3.702767 2.633828 2.892731 0.000000 2.437298 1.266559 2.470143 3.659710 3.752952 1.473509 2.643069 4.982230 5.144665 0.000000 1.446724 2.466796 3.840644 4.831011 4.516081 2.553492 3.133072 6.225911 5.764206 1.532312 0.000000 8.428786 6.537706 3.755382 2.410322 2.830300 4.641009 4.239101 1.406776 2.469583 6.059884 7.141097 0.000000 8.336075 6.853652 4.171958 2.805039 2.434223 4.655349 3.839460 2.476088 1.404555 6.128848 6.948853 1.430839 0.000000 1.462351 4.193966 6.197798 7.237816 6.867348 4.957064 5.445511 8.628372 8.034879 3.758176 2.407811 9.542852 9.284960 0.000000 5.011478 2.491109 1.020879 2.176757 3.284421 2.126715 3.250655 2.959168 4.574909 2.674292 4.187951 4.315741 4.966701 6.404521 0.000000 4.438376 4.293329 3.335938 3.379222 2.263628 2.231097 1.089151 4.684520 3.076930 3.063425 2.999929 5.081088 4.434796 5.056569 4.262125 0.000000 7.783261 5.409110 2.895862 2.196530 3.502856 4.221626 4.516607 1.095046 3.987757 5.351864 6.731577 2.183446 3.471742 9.093117 2.925835 5.575074 0.000000 7.414180 6.649285 4.478659 3.476583 2.193353 4.269785 2.978296 3.988147 1.095448 5.617403 5.967604 3.464657 2.177857 8.083455 5.474059 3.028322 5.083153 0.000000 2.124577 3.180096 4.121909 4.937105 4.431781 2.795369 3.042725 6.332540 5.564669 2.163249 1.115569 7.128596 6.806391 2.691704 4.598684 2.713010 6.929058 5.655401 0.000000 2.124598 3.173426 4.125735 4.944950 4.445244 2.803056 3.058673 6.339373 5.580057 2.162538 1.115671 7.138297 6.819633 2.689338 4.598157 2.734894 6.933006 5.673425 1.795954 0.000000 9.462642 7.453751 4.687820 3.408823 3.925636 5.678408 5.333255 2.165861 3.449734 7.067170 8.201400 1.095630 2.184789 10.607242 5.114208 6.173008 2.508935 4.353937 8.201694 8.210644 0.000000 9.319073 7.933737 5.266561 3.899990 3.431647 5.699314 4.776894 3.453687 2.169209 7.170697 7.908913 2.183002 1.095335 10.201150 6.057569 5.233399 4.358311 2.509263 7.710368 7.724636 2.494564 0.000000 2.138948 4.699840 6.456335 7.396744 6.902019 5.165172 5.479613 8.795172 7.984969 4.120235 2.707607 9.626860 9.272942 1.111431 6.754289 4.974373 9.326922 7.945836 2.512006 3.088476 10.701635 10.142884 0.000000 2.138777 4.692547 6.456048 7.399468 6.908878 5.167196 5.487078 8.797329 7.994199 4.117676 2.706976 9.631579 9.280761 1.111418 6.750829 4.985829 9.326746 7.957750 3.091337 2.508637 10.705872 10.152014 1.807294 0.000000 2.057221 4.666250 6.964458 8.094912 7.838821 5.815119 6.437966 9.458263 9.052517 4.494331 3.325518 10.446503 10.269053 1.100474 7.042520 6.118009 9.839218 9.146150 3.676102 3.674246 11.493072 11.211568 1.804657 1.804702 0.000000 C11H11NO2 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 0 0 0 178.12319999999994 AuxInfo=1/0/N:14,13,12,9,8,7,11,5,4,6,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s2s6;s1s10;s8;s9s12;s1;s3;s7;s8;s9;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2588632 0.2967793 0.2632094 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= 5671 NPrTT= 29247 LenC2= 5089 LenP2D= 17311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.93D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.919311987473 -629.987045408397 -0.067733420924 -630.062922890961 -0.075877482564 -629.608180042026 0.454742848935 -630.106602060026 -0.498422018001 -630.141538372933 -0.034936312907 -630.143729801314 -0.002191428380 -630.144180566836 -0.000450765522 -630.144192924920 -0.000012358084 -630.144197259672 -0.000004334753 -630.144251374718 -0.000054115046 -630.144251360800 0.000000013918 -630.144251493735 -0.000000132935 -630.144251612103 -0.000000118367 -630.144251622152 -0.000000010049 -630.144251622369 -0.000000000218 -630.144251622455 -0.000000000086 -630.144251622474 -0.000000000019 -630.144251622 18 6.270980816087e+02 -3.081935879988e+03 1.018397874342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431366. IVT= 99868 IEndB= 99868 NGot= 4160749568 MDV= 4073483495 LenX= 4073483495 LenY= 4073456810 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339015. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.18D-15 1.28D-09 XBig12= 6.68D+02 1.46D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.18D-15 1.28D-09 XBig12= 1.63D+02 2.70D+00. 75 vectors produced by pass 2 Test12= 7.18D-15 1.28D-09 XBig12= 7.27D-01 1.26D-01. 75 vectors produced by pass 3 Test12= 7.18D-15 1.28D-09 XBig12= 2.79D-04 2.47D-03. 55 vectors produced by pass 4 Test12= 7.18D-15 1.28D-09 XBig12= 5.44D-08 2.59D-05. 10 vectors produced by pass 5 Test12= 7.18D-15 1.28D-09 XBig12= 7.20D-12 4.76D-07. 2 vectors produced by pass 6 Test12= 7.18D-15 1.28D-09 XBig12= 1.38D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 367 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.476 11.376 131.934 0.051 -0.009 61.878 434.505 65.430 316.730 0.076 -0.071 93.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT700.100S Thu May 4 19:58:54 2017 -18.76932 -18.75751 -14.05078 -9.99565 -9.95951 -9.95347 -9.95241 -9.94072 -9.91957 -9.91689 -9.91647 -9.91422 -9.91392 -9.90883 -0.95967 -0.93772 -0.90824 -0.77423 -0.73070 -0.69776 -0.67957 -0.66094 -0.61191 -0.58084 -0.55907 -0.53944 -0.50870 -0.48447 -0.44965 -0.44244 -0.43614 -0.42683 -0.40556 -0.39721 -0.39404 -0.39356 -0.37630 -0.37307 -0.36216 -0.35128 -0.32736 -0.32625 -0.30911 -0.29851 -0.27124 -0.26314 -0.21607 -0.20973 -0.20960 -0.19796 -0.09782 -0.03487 -0.01923 0.03834 0.04209 0.06863 0.07698 0.09169 0.09774 0.10559 0.11987 0.12372 0.12771 0.13430 0.14625 0.15593 0.17245 0.17385 0.18001 0.18990 0.20033 0.20954 0.21991 0.22238 0.23894 0.23915 0.25759 0.26194 0.27531 0.28006 0.28738 0.29110 0.30123 0.31039 0.31424 0.32711 0.33539 0.35032 0.35834 0.36203 0.36371 0.37448 0.37479 0.38289 0.38939 0.40034 0.40250 0.42709 0.43081 0.44177 0.44842 0.47771 0.49175 0.50504 0.51298 0.53602 0.55545 0.57018 0.57354 0.60035 0.60653 0.62538 0.67321 0.70022 0.71411 0.72628 0.74257 0.75428 0.77571 0.79555 0.84419 0.85856 0.87345 0.88989 0.90683 0.91150 0.92280 0.96422 0.97242 0.98166 0.99496 1.01585 1.03206 1.07820 1.08562 1.10325 1.11490 1.13459 1.15413 1.18759 1.21597 1.28100 1.29607 1.31552 1.44758 1.48715 1.69052 1.72364 22.28601 22.43697 22.51020 22.52367 22.56293 22.57407 22.61086 22.63275 22.67202 22.72691 22.77398 31.50757 41.52790 41.54662 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 23 24 25 O O N C C C C C C C C C C C H H H H H H H H H H H -0.244890 -0.207755 -0.457777 0.211747 0.291709 0.290357 -0.506687 -0.347498 -0.416328 0.058281 -0.327835 -0.208954 -0.246013 -0.500276 0.336778 0.259976 0.240359 0.241398 0.218037 0.218094 0.226551 0.225855 0.200665 0.200742 0.243466 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.244890 -0.207755 -0.120999 0.211747 0.291709 0.290357 -0.246712 -0.107139 -0.174930 0.058281 0.108296 0.017596 -0.020157 0.144596 0.00000 -5.51541100e-01 -1.27758657e+00 9.94992837e-03 2.32476123e+02 1.13755762e+01 1.31933712e+02 5.10110515e-02 -9.39533383e-03 6.18782709e+01 -12.1328 -0.0009 -0.0008 -0.0005 1.6409 5.2942 15.0134 44.2379 78.6174 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 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|A|A|A|A|A|A|A|A|A 15.0067 44.2368 78.6174 95.8577 98.2855 199.4221 230.6939 250.2802 265.6423 270.8416 346.9650 372.2507 428.5915 519.4468 531.9676 569.4804 572.5691 604.6571 656.4988 667.1067 733.1284 747.0410 758.9549 803.9878 819.9640 861.9539 880.2178 899.1979 938.4318 942.6302 978.4712 987.1430 1008.3753 1044.0635 1094.3893 1115.0296 1118.6181 1147.8147 1165.2929 1176.8350 1194.7371 1222.8204 1235.9123 1318.4441 1331.5478 1360.6723 1398.8887 1413.3164 1433.2871 1450.3504 1454.7249 1460.1120 1475.9364 1488.8883 1530.4075 1579.7354 1587.5490 1632.0920 2895.0866 2925.6410 2935.6261 2998.2261 3112.1886 3129.9797 3138.6889 3152.2089 3167.4308 3213.9221 3574.6052 2.1345 3.6496 4.2857 4.5054 5.1264 5.0448 1.1458 3.7790 5.6062 6.3585 5.4209 4.4139 2.9569 4.9256 3.4593 3.3378 6.2144 6.3583 1.1125 3.4774 5.8789 1.3667 2.7342 3.8554 1.4047 1.5946 5.3816 5.3650 6.3134 1.3815 1.3127 2.0550 2.2121 3.3978 3.1185 1.2649 1.6168 1.4104 1.2065 1.5150 1.0879 1.5008 2.1354 2.9339 1.7690 1.9309 4.6451 3.0165 1.1161 2.2156 1.5131 1.0503 1.0937 3.1758 5.2447 6.4822 8.4857 7.4976 1.0537 1.0352 1.1015 1.1028 1.0967 1.0851 1.0892 1.0959 1.1004 1.0978 1.0804 0.0003 0.0042 0.0156 0.0244 0.0292 0.1182 0.0359 0.1395 0.2331 0.2748 0.3845 0.3604 0.3200 0.7830 0.5768 0.6378 1.2003 1.3696 0.2825 0.9118 1.8617 0.4494 0.9279 1.4683 0.5565 0.6980 2.4567 2.5558 3.2758 0.7233 0.7405 1.1799 1.3252 2.1822 2.2006 0.9266 1.1920 1.0948 0.9653 1.2362 0.9149 1.3222 1.9217 3.0048 1.8480 2.1063 5.3557 3.5500 1.3509 2.7459 1.8866 1.3192 1.4037 4.1479 7.2375 9.5311 12.6006 11.7669 5.2032 5.2205 5.5928 5.8407 6.2585 6.2632 6.3221 6.4155 6.5043 6.6808 8.1334 12.1874 3.5591 3.4921 0.4720 0.0548 2.8613 4.6160 0.1604 2.8928 0.3920 10.4396 4.6334 10.0707 2.9239 0.6660 0.0154 11.3440 0.9752 76.8512 11.3256 4.4748 40.2371 41.8096 0.0218 70.1845 6.0196 3.3760 34.4441 16.7401 5.8546 0.0014 0.4777 0.4062 94.0021 103.7757 0.1947 5.3133 138.0898 4.5622 31.8836 0.2615 111.8194 7.6118 53.8529 29.9399 39.3895 24.5316 9.6065 7.9669 40.3555 1.5649 13.4844 6.5447 1.2890 62.5185 61.1520 213.3646 15.8405 77.0366 85.6414 43.1413 75.6317 30.1020 0.0287 2.7410 28.5254 32.0143 2.8276 91.8040 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.22 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.06 0.15 0.25 -0.38 -0.15 -0.25 -0.37 0.00 0.00 0.02 0.00 0.00 0.06 0.12 0.32 -0.25 -0.12 -0.33 -0.25 0.00 0.00 0.30 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 0.12 0.00 0.00 0.18 0.00 0.00 -0.16 0.00 0.00 0.08 0.00 0.00 0.11 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 -0.05 0.00 0.00 -0.29 0.00 0.00 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