Gaussian 09 GINC-KIMIK2021 CBGUSER 000240080 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 130.0804 0 1 AuxInfo=1/0/N:7,8,6,4,5,9,10,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s1s3s4;s2s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3857.inp" -scrdir="/scratch/" chk=000240080.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000240080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 10 9 10 19 6 7 9 11 6 8 10 12 13 14 8 15 16 17 18 1.2096 1.2096 1.4293 1.4293 1.0284 1.5442 1.5497 1.5283 1.1087 1.5442 1.5497 1.5283 1.1087 1.1011 1.1036 1.5466 1.1031 1.1034 1.1034 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 13 4 4 4 8 8 15 5 5 5 7 7 17 1 1 3 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 19 19 7 9 11 9 11 11 8 10 12 10 12 12 5 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 3 4 4 3 5 5 123.9606 118.0186 118.0192 103.7205 108.3241 113.5974 108.6698 112.6173 109.6346 103.7224 108.3245 113.5953 108.668 112.6155 109.6379 100.4117 113.5632 111.4561 113.5637 111.456 106.4911 105.4621 111.9883 110.2294 111.9739 111.1831 106.0962 105.4621 110.2344 111.9845 111.1871 111.9701 106.095 119.1091 125.6961 115.193 119.1093 125.6981 115.1909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 10 10 19 19 9 9 19 19 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 8 8 8 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 8 8 12 12 4 4 4 15 15 15 16 16 16 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 1 4 1 4 2 5 2 5 5 13 14 5 13 14 5 13 14 8 15 16 8 15 16 8 15 16 1 3 1 3 1 3 4 13 14 4 13 14 4 13 14 7 17 18 7 17 18 7 17 18 2 3 2 3 2 3 5 17 18 5 17 18 5 17 18 179.6379 -0.8319 0.1209 179.6511 -179.6087 0.8334 -0.0917 -179.6495 43.7897 165.3618 -74.3628 -71.5496 50.0225 170.2979 166.3814 -72.0465 48.2289 -27.3617 -149.3931 92.7376 87.732 -34.2994 -152.1687 -150.5994 87.3692 -30.5001 -142.6792 37.8262 105.257 -74.2376 -18.216 162.2894 -43.7863 -165.3581 74.3663 71.552 -50.0198 -170.2954 -166.3758 72.0524 -48.2233 27.3516 -92.7551 149.3761 -87.7427 152.1506 34.2819 150.587 30.4802 -87.3885 142.6466 -37.8291 -105.2882 74.2361 18.1836 -162.2921 0.0061 119.4837 -122.0277 122.0468 -118.4756 0.013 -119.4634 0.0142 118.5028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 3012 LenP2D= 11312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.47D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00731 0.00912 0.01260 0.01303 0.02012 0.02170 0.02869 0.03394 0.04244 0.04505 0.04652 0.04698 0.04964 0.05038 0.05517 0.06323 0.06818 0.06870 0.07094 0.07103 0.07535 0.08541 0.09352 0.10002 0.14621 0.16000 0.17875 0.19087 0.23234 0.24978 0.25156 0.25940 0.26532 0.27534 0.28273 0.28678 0.29680 0.32741 0.32880 0.33247 0.33305 0.33308 0.33340 0.33381 0.33554 0.36538 0.40545 0.43304 0.77415 1.00124 RFO step: Lambda=-1.23271668D-07. 1 2 0.00029223 0.00000015 0.00000028 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.37812 2.37812 2.67913 2.67915 1.94176 2.93121 2.96725 2.88733 2.07992 2.93124 2.96723 2.88734 2.07992 2.08593 2.08820 2.96060 2.08459 2.08652 2.08652 2.08460 2.20120 2.04099 2.04099 1.78972 1.91009 2.00483 1.91340 1.96559 1.87842 1.78973 1.91008 2.00481 1.91338 1.96562 1.87842 1.75501 1.98296 1.92467 1.98294 1.92468 1.89101 1.83478 1.95178 1.90121 1.96747 1.93649 1.87221 1.83478 1.90123 1.95175 1.93651 1.96747 1.87220 2.10508 2.18335 1.99456 2.10507 2.18336 1.99457 -3.13729 -0.01608 0.00789 3.12910 3.13762 0.01606 -0.00755 -3.12911 0.81475 2.93964 -1.21680 -1.21554 0.90935 3.03610 2.95291 -1.20538 0.92137 -0.50254 -2.64305 1.57384 1.52536 -0.61515 -2.68145 -2.66703 1.47565 -0.59065 -2.51246 0.65057 1.82049 -1.29967 -0.32286 2.84016 -0.81475 -2.93965 1.21680 1.21552 -0.90939 -3.03613 -2.95295 1.20533 -0.92141 0.50252 -1.57389 2.64301 -1.52537 2.68140 0.61512 2.66701 0.59060 -1.47569 2.51213 -0.65054 -1.82082 1.29970 0.32256 -2.84010 0.00001 2.05264 -2.13032 2.13037 -2.10019 0.00005 -2.05258 0.00005 2.10028 0.00004 0.00004 0.00002 0.00002 -0.00004 0.00003 0.00004 0.00002 -0.00006 0.00003 0.00005 0.00002 -0.00006 0.00004 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00004 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00008 0.00003 0.00002 -0.00003 -0.00007 -0.00003 -0.00001 0.00003 -0.00004 -0.00006 -0.00009 -0.00002 -0.00005 -0.00008 -0.00004 -0.00007 -0.00010 0.00002 0.00003 0.00005 0.00000 0.00002 0.00003 0.00003 0.00004 0.00006 -0.00006 0.00000 -0.00007 -0.00001 -0.00007 -0.00001 0.00004 0.00006 0.00009 0.00002 0.00005 0.00008 0.00004 0.00007 0.00010 -0.00002 -0.00005 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00006 -0.00004 0.00005 0.00001 0.00006 0.00001 0.00006 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00007 0.00007 -0.00004 -0.00005 -0.00009 0.00009 0.00017 0.00003 -0.00016 0.00007 0.00020 0.00002 -0.00016 0.00012 0.00001 -0.00003 0.00007 0.00000 0.00000 0.00007 -0.00014 0.00007 0.00007 -0.00008 0.00033 0.00006 -0.00003 -0.00002 -0.00023 -0.00007 0.00024 0.00007 0.00008 -0.00003 -0.00026 -0.00021 -0.00014 0.00037 -0.00014 0.00036 -0.00020 -0.00007 -0.00015 0.00008 0.00011 0.00021 -0.00016 -0.00004 0.00006 -0.00013 0.00017 0.00012 -0.00017 0.00018 -0.00025 0.00008 0.00018 -0.00025 0.00006 0.00077 0.00131 -0.00064 -0.00009 -0.00179 -0.00111 -0.00039 0.00029 0.00046 0.00010 0.00002 0.00040 0.00004 -0.00004 0.00041 0.00004 -0.00004 -0.00038 -0.00037 -0.00013 -0.00005 -0.00005 0.00019 -0.00038 -0.00038 -0.00014 -0.00015 -0.00073 -0.00021 -0.00079 -0.00002 -0.00060 -0.00038 -0.00001 0.00008 -0.00022 0.00014 0.00024 -0.00033 0.00004 0.00013 0.00018 -0.00003 0.00022 -0.00009 -0.00030 -0.00005 0.00020 -0.00001 0.00024 0.00106 0.00035 0.00114 0.00043 0.00099 0.00028 0.00012 0.00026 0.00025 -0.00005 0.00008 0.00007 -0.00003 0.00010 0.00009 0.00003 0.00003 -0.00003 -0.00003 -0.00010 0.00008 0.00015 0.00002 -0.00016 0.00006 0.00018 0.00001 -0.00016 0.00011 0.00001 -0.00006 0.00007 0.00000 0.00000 0.00007 -0.00018 0.00009 0.00009 -0.00007 0.00032 0.00004 -0.00005 -0.00003 -0.00019 -0.00005 0.00023 0.00006 0.00006 -0.00004 -0.00022 -0.00021 -0.00015 0.00041 -0.00015 0.00040 -0.00024 -0.00007 -0.00017 0.00010 0.00010 0.00022 -0.00018 -0.00004 0.00008 -0.00014 0.00019 0.00011 -0.00019 0.00018 -0.00028 0.00010 0.00018 -0.00028 0.00008 0.00085 0.00134 -0.00061 -0.00013 -0.00186 -0.00114 -0.00040 0.00032 0.00043 0.00004 -0.00008 0.00038 -0.00001 -0.00012 0.00036 -0.00002 -0.00014 -0.00036 -0.00034 -0.00009 -0.00005 -0.00003 0.00022 -0.00035 -0.00033 -0.00008 -0.00021 -0.00073 -0.00028 -0.00079 -0.00009 -0.00060 -0.00034 0.00005 0.00018 -0.00020 0.00019 0.00032 -0.00028 0.00010 0.00023 0.00016 -0.00007 0.00019 -0.00009 -0.00033 -0.00006 0.00017 -0.00007 0.00020 0.00111 0.00036 0.00120 0.00044 0.00105 0.00029 0.00012 0.00029 0.00026 -0.00007 0.00010 0.00007 -0.00007 0.00010 0.00007 2.37815 2.37815 2.67911 2.67911 1.94166 2.93129 2.96740 2.88735 2.07976 2.93130 2.96741 2.88735 2.07976 2.08604 2.08821 2.96054 2.08466 2.08652 2.08652 2.08466 2.20102 2.04108 2.04108 1.78965 1.91041 2.00487 1.91335 1.96556 1.87822 1.78967 1.91031 2.00487 1.91345 1.96558 1.87820 1.75479 1.98281 1.92508 1.98279 1.92507 1.89077 1.83471 1.95161 1.90131 1.96757 1.93671 1.87203 1.83474 1.90131 1.95160 1.93669 1.96758 1.87201 2.10526 2.18307 1.99466 2.10525 2.18308 1.99465 -3.13644 -0.01474 0.00727 3.12898 3.13576 0.01493 -0.00796 -3.12879 0.81517 2.93967 -1.21688 -1.21516 0.90934 3.03598 2.95328 -1.20541 0.92123 -0.50290 -2.64339 1.57375 1.52531 -0.61518 -2.68122 -2.66737 1.47531 -0.59073 -2.51267 0.64984 1.82021 -1.30047 -0.32295 2.83956 -0.81509 -2.93961 1.21697 1.21532 -0.90920 -3.03581 -2.95323 1.20543 -0.92117 0.50268 -1.57397 2.64321 -1.52546 2.68107 0.61506 2.66718 0.59053 -1.47549 2.51324 -0.65018 -1.81962 1.30014 0.32361 -2.83981 0.00013 2.05293 -2.13006 2.13030 -2.10009 0.00011 -2.05265 0.00014 2.10034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000020 0.001633 0.000292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.099205e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 10 9 10 19 6 7 9 11 6 8 10 12 13 14 8 15 16 17 18 1.2584 1.2584 1.4177 1.4177 1.0275 1.5511 1.5702 1.5279 1.1006 1.5511 1.5702 1.5279 1.1006 1.1038 1.105 1.5667 1.1031 1.1041 1.1041 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 13 4 4 4 8 8 15 5 5 5 7 7 17 1 1 3 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 19 19 7 9 11 9 11 11 8 10 12 10 12 12 5 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 3 4 4 3 5 5 126.1195 116.94 116.9402 102.5434 109.4401 114.8683 109.63 112.62 107.6254 102.5439 109.4397 114.8672 109.6288 112.6219 107.6256 100.5544 113.6154 110.2755 113.6141 110.2758 108.3471 105.1252 111.8285 108.9312 112.7278 110.9524 107.2698 105.125 108.9326 111.827 110.9537 112.7275 107.2692 120.612 125.0969 114.2797 120.6114 125.0973 114.2802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 10 10 19 19 9 9 19 19 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 8 8 8 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 8 8 12 12 4 4 4 15 15 15 16 16 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 1 4 1 4 2 5 2 5 5 13 14 5 13 14 5 13 14 8 15 16 8 15 16 8 15 16 1 3 1 3 1 3 4 13 14 4 13 14 4 13 14 7 17 18 7 17 18 7 17 18 2 3 2 3 2 3 5 17 18 5 17 18 5 17 -179.7537 -0.9211 0.4518 179.2844 179.7727 0.9204 -0.4328 -179.2851 46.6816 168.4288 -69.7175 -69.6453 52.1019 173.9557 169.1895 -69.0633 52.7905 -28.7934 -151.4358 90.1742 87.3969 -35.2456 -153.6355 -152.8093 84.5483 -33.8417 -143.9531 37.2749 104.3063 -74.4657 -18.4987 162.7294 -46.6816 -168.4297 69.7173 69.644 -52.1041 -173.9571 -169.1916 69.0602 -52.7928 28.7924 -90.1773 151.4335 -87.3972 153.6332 35.2439 152.8083 33.8386 -84.5506 143.9343 -37.273 -104.3253 74.4673 18.4814 -162.726 0.0005 117.6074 -122.0581 122.0613 -120.3318 0.0027 -117.6042 0.0027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:7,8,6,4,5,9,10,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s1s3s4;s2s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.555513 0.000000 2.277813 2.277819 0.000000 2.440538 4.094677 2.497658 0.000000 4.094640 2.440557 2.497639 2.372939 0.000000 3.577750 3.577635 2.775305 1.544175 1.544186 0.000000 3.366544 4.287323 3.119022 1.549736 2.464078 2.433384 0.000000 4.287045 3.366748 3.118942 2.464085 1.549726 2.433417 1.546619 0.000000 1.209645 3.599927 1.429330 1.528279 2.885108 2.490782 2.500730 3.186896 0.000000 3.599933 1.209639 1.429339 2.885151 1.528281 2.490800 3.186988 2.500695 2.523593 0.000000 2.627000 5.155154 3.410646 1.108669 3.387856 2.232545 2.225384 3.410585 2.168746 3.950017 0.000000 5.155171 2.627023 3.410670 3.387829 1.108667 2.232528 3.410516 2.225353 3.949992 2.168789 4.318835 0.000000 3.645569 3.645299 2.862097 2.226300 2.226316 1.101128 3.428896 3.428917 2.705059 2.705068 2.704578 2.704602 0.000000 4.474535 4.474420 3.867594 2.202061 2.202070 1.103584 2.801627 2.801697 3.463249 3.463260 2.533159 2.533104 1.766432 0.000000 3.177112 4.572062 3.215468 2.213296 3.244669 3.370784 1.103108 2.210352 2.589962 3.562976 2.775867 4.236818 4.259987 3.870811 0.000000 4.156253 5.287196 4.184808 2.191313 3.219296 2.957936 1.103439 2.200674 3.417380 4.194507 2.419068 3.996811 3.991983 2.923087 1.763340 0.000000 5.287025 4.156339 4.184742 3.219470 2.191351 2.958172 2.200707 1.103417 4.194509 3.417310 3.997118 2.419027 3.992203 2.923436 2.944410 2.344136 0.000000 4.571419 3.177330 3.215118 3.244525 2.213256 3.370734 2.210320 1.103128 3.562626 2.589754 4.236730 2.775926 4.259895 3.870867 2.372088 2.944508 1.763326 0.000000 2.505321 2.505340 1.028391 3.437493 3.437483 3.764332 4.033534 4.033448 2.116974 2.116988 4.252085 4.252136 3.699792 4.865047 3.941660 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41.53235 41.53946 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 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 -18.75929 -18.75929 -14.04412 -10.02120 -10.02119 -9.93105 -9.93105 -9.92033 -9.91637 -9.91629 -1.00377 -0.99209 -0.86009 -0.79458 -0.69336 -0.67377 -0.59511 -0.58360 -0.53677 -0.51404 -0.47032 -0.44376 -0.44191 -0.42662 -0.39498 -0.38197 -0.37426 -0.36911 -0.34212 -0.32923 -0.32359 -0.32265 -0.31386 -0.30934 -0.25217 -0.23763 -0.21242 -0.06351 -0.01644 0.05498 0.07981 0.08745 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2.237585 2.632673 3.611876 2.767839 4.264779 4.292589 3.814235 0.000000 4.202827 5.350300 4.184121 2.193082 3.229860 2.919673 1.104138 2.216026 3.437616 4.215842 2.427153 4.018138 3.954806 2.805967 1.777405 0.000000 5.350236 4.202933 4.184134 3.229909 2.193088 2.919726 2.216041 1.104137 4.215886 3.437599 4.018179 2.427184 3.954844 2.806041 2.976463 2.356370 0.000000 4.659837 3.234594 3.250438 3.277583 2.229435 3.381457 2.237583 1.103121 3.611870 2.632602 4.264759 2.767850 4.292562 3.814245 2.419066 2.976477 1.777399 0.000000 2.529631 2.529630 1.027537 3.411471 3.411487 3.766183 4.039716 4.039717 2.094233 2.094242 4.199093 4.199102 3.743038 4.861355 3.971788 5.111409 5.111416 3.971744 0.000000 1.8322943 1.4971541 1.0326622 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 3008 LenP2D= 11270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.57D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.513221862568 -476.398777218628 0.114444643940 -476.695888163075 -0.297110944447 -476.760101706902 -0.064213543827 -476.767431582853 -0.007329875951 -476.768964271376 -0.001532688523 -476.769037793972 -0.000073522596 -476.769040667454 -0.000002873482 -476.768928783267 0.000111884187 -476.768928866338 -0.000000083071 -476.768928847225 0.000000019113 -476.768928912026 -0.000000064801 -476.768928916563 -0.000000004537 -476.768928916605 -0.000000000043 -476.768928916609 -0.000000000004 -476.768928916606 0.000000000003 -476.768928917 16 4.749501114688e+02 -2.209601905002e+03 7.097302354295e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25697617. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.59175401e-04 1.40730174e+00 -2.61438763e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.064900094 -0.034166530 0.010393574 0.064942945 -0.034077631 0.010458588 -0.000008868 0.020030848 -0.004971234 -0.004604736 -0.001243474 -0.007055635 0.004621849 -0.001225215 -0.007034452 -0.000003395 0.004705882 -0.003780731 -0.006364199 0.006472436 0.007565558 0.006339308 0.006457404 0.007592815 0.052275401 0.021048093 -0.008854197 -0.052307037 0.020967697 -0.008956748 0.002852684 -0.005223946 0.003348104 -0.002845602 -0.005235699 0.003343201 0.000004638 -0.002603805 -0.000552552 -0.000001710 0.002535703 0.002369143 -0.001105484 -0.000766328 -0.000054232 -0.000212022 0.000475812 -0.001625283 0.000212737 0.000488386 -0.001628594 0.001104594 -0.000757471 -0.000060394 -0.000001010 0.002117839 -0.000496931 0.064942945 0.018014985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -476.777671823738 -476.777692822404 -0.000020998667 -476.777682422108 0.000010400296 -476.777701138649 -0.000018716540 -476.777701374990 -0.000000236342 -476.777701393046 -0.000000018056 -476.777701394949 -0.000000001903 -476.777701394965 -0.000000000016 -476.777701394973 -0.000000000008 -476.777701395 9 4.745410490450e+02 -2.199246606226e+03 7.047701758918e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25697337. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -18.762478 -18.762476 -14.055485 -10.026581 -10.026567 -9.934603 -9.934599 -9.924802 -9.921314 -9.921250 -0.982787 -0.965981 -0.866259 -0.793300 -0.695341 -0.671988 -0.599601 -0.596339 -0.539527 -0.516306 -0.469461 -0.441277 -0.440989 -0.424611 -0.396239 -0.379809 -0.373756 -0.362048 -0.340520 -0.328852 -0.327742 -0.321528 -0.315146 -0.306762 -0.254556 -0.235853 -0.215328 -0.078754 -0.026945 0.054937 0.080253 0.084143 0.086886 0.097291 0.107469 0.115719 0.121675 0.139234 0.149106 0.167606 0.173844 0.179696 0.182527 0.202102 0.207200 0.236658 0.249123 0.265104 0.281364 0.284600 0.287350 0.298481 0.322327 0.329494 0.340315 0.365882 0.371101 0.391491 0.410464 0.412521 0.420543 0.438126 0.443003 0.447078 0.471461 0.477934 0.486863 0.524583 0.527153 0.581804 0.604408 0.616952 0.706651 0.730107 0.765510 0.765755 0.813460 0.820664 0.841758 0.879425 0.904412 0.926429 0.960754 0.982494 0.998316 1.061234 1.067378 1.089635 1.115853 1.156645 1.195698 1.228967 1.281802 1.293688 1.395608 1.425874 1.654783 1.668082 22.347012 22.449986 22.533902 22.594497 22.607600 22.641762 22.646261 31.452842 41.528280 41.533027 29.117136 29.117247 22.043554 15.956638 15.958093 15.956591 15.957020 15.956926 15.958953 15.957206 2.406052 2.632096 2.198258 1.426878 1.628815 1.410419 1.441632 1.864107 1.408354 1.392182 1.065224 1.084079 1.387643 1.201371 2.309422 2.100374 1.331392 1.609186 1.553994 1.279378 1.410502 1.329091 1.244881 1.674494 2.174998 2.302028 2.424313 2.231193 2.166394 1.289306 1.242535 1.231820 1.248513 1.217904 1.082330 1.246854 1.458186 1.257416 2.058954 1.578730 1.251549 1.450023 1.898164 1.339972 1.645445 1.471619 1.378829 1.806779 1.501675 2.096825 1.444349 1.636682 1.624041 1.167983 2.143539 1.567481 1.630974 2.359300 2.575199 2.221213 2.544011 1.713566 1.961453 3.030176 2.389609 1.852607 1.759175 2.107522 3.139172 2.099596 1.779388 2.331748 2.037462 2.404964 2.586814 2.760768 2.710085 2.498004 2.911871 2.638075 2.999655 2.865074 2.956452 3.038785 3.141206 2.608859 3.184216 2.720958 2.762496 2.777521 2.784790 2.839413 2.791263 2.871643 3.618429 2.932039 5.099609 5.177578 57.412102 57.403447 57.408504 57.412342 57.408850 57.368134 57.373833 80.075989 105.845394 105.843610 4.745410490450D+02 PT461S Fri Feb 2 06:14:29 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.175581 -0.175570 -0.380878 -0.211939 -0.211962 -0.513888 -0.471499 -0.471514 0.127993 0.127997 0.267413 0.267420 0.256570 0.238432 0.242137 0.250013 0.250038 0.242119 0.342700 0.00000 -9.93460 -9.93460 -9.92480 -9.92131 -9.92125 -0.98279 -0.96598 -0.86626 -0.79330 -0.69534 -0.67199 -0.59960 -0.59634 -0.53953 -0.51631 -0.46946 -0.44128 -0.44099 -0.42461 -0.39624 -0.37981 -0.37376 -0.36205 -0.34052 -0.32885 -0.32774 -0.32153 -0.31515 -0.30676 -0.25456 -0.23585 -0.21533 -0.07875 -0.02695 0.05494 0.08025 0.08414 0.08689 0.09729 0.10747 0.11572 0.12168 0.13923 0.14911 0.16761 0.17384 0.17970 0.18253 0.20210 0.20720 0.23666 0.24912 0.26510 0.28136 0.28460 0.28735 0.29848 0.32233 0.32949 0.34031 0.36588 0.37110 0.39149 0.41046 0.41252 0.42054 0.43813 0.44300 0.44708 0.47146 0.47793 0.48686 0.52458 0.52715 0.58180 0.60441 0.61695 0.70665 0.73011 0.76551 0.76575 0.81346 0.82066 0.84176 0.87943 0.90441 0.92643 0.96075 0.98249 0.99832 1.06123 1.06738 1.08964 1.11585 1.15664 1.19570 1.22897 1.28180 1.29369 1.39561 1.42587 1.65478 1.66808 22.34701 22.44999 22.53390 22.59450 22.60760 22.64176 22.64626 31.45284 41.52828 41.53303 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 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 -18.76248 -18.76248 -14.05549 -10.02658 -10.02657 -9.93460 -9.93460 -9.92480 -9.92131 -9.92125 -0.98279 -0.96598 -0.86626 -0.79330 -0.69534 -0.67199 -0.59960 -0.59634 -0.53953 -0.51631 -0.46946 -0.44128 -0.44099 -0.42461 -0.39624 -0.37981 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13254 0.85915 0.97786 0.85209 1.12119 1.22745 1.02259 0.28277 0.37202 0.36308 1.13254 0.85915 0.97786 0.85209 1.12093 1.22779 1.02251 0.28253 0.37231 0.36303 1.15925 0.83100 0.83664 0.71252 0.97533 1.00790 1.12208 0.02100 0.22684 0.45218 1.17432 0.81409 0.72778 0.59436 0.92700 0.84635 0.85824 0.15264 0.04883 0.06184 1.17432 0.81409 0.72778 0.59436 0.92702 0.84638 0.85818 0.15258 0.04906 0.06168 1.17430 0.81420 0.72248 0.65288 0.83213 0.93478 0.89186 0.04867 0.30559 0.13412 1.17432 0.81423 0.72451 0.63786 0.85758 0.90321 0.88601 0.10032 0.22428 0.14265 1.17432 0.81423 0.72451 0.63786 0.85746 0.90327 0.88607 0.10020 0.22434 0.14271 1.17462 0.81402 0.79682 0.26158 0.82839 0.90258 0.72596 0.06185 0.13472 0.16926 1.17462 0.81402 0.79682 0.26159 0.82843 0.90254 0.72595 0.06177 0.13480 0.16924 0.51304 0.21877 0.51304 0.21876 0.51281 0.22833 0.51274 0.25151 0.51378 0.24216 0.51472 0.23974 0.51472 0.23974 0.51379 0.24216 0.48328 0.16928 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.210742 -0.210741 -0.344737 -0.205441 -0.205449 -0.511012 -0.464968 -0.464971 0.130214 0.130221 0.268188 0.268193 0.258860 0.235748 0.244060 0.245540 0.245545 0.244053 0.347439 0.00000 -8.79727295e-04 1.47726524e+00 -2.79246063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0022 3.7548 -0.7098 3.8213 -74.8768 -56.7141 -55.8768 -0.0128 -0.0083 -0.1214 -12.3876 5.7751 6.6124 -0.0128 -0.0083 -0.1214 -0.0281 -8.7189 -0.6145 0.0535 30.3057 -6.5875 0.0029 -3.5496 0.2889 0.0106 -829.0090 -563.1424 -232.5042 -0.0497 -0.1794 -0.1392 -9.7091 -0.1087 -0.6496 -259.0673 -154.0589 -140.1400 4.7765 -0.0416 -0.0045 0 -476.7777014 9.758E-9 4.077E-5 -9.2098662,4.2936727,4.9161934,-0.0094809,-0.006165,-0.0902883 C01 [X(C7H9N1O2)] -0.0008797 1.4772652 -0.2792461 @ -0.000058495 0.000019862 -0.000010036 0.000058452 0.000026163 0.000008062 0.000001499 -0.000051934 -0.000046596 -0.000042802 -0.000058283 -0.000047631 0.000043075 -0.000053410 -0.000035140 0.000000509 0.000170159 0.000045495 0.000065372 0.000044483 -0.000003897 -0.000066928 0.000044587 -0.000003660 0.000025752 -0.000027319 0.000041876 -0.000026296 -0.000040655 -0.000005492 0.000043341 -0.000028948 0.000028723 -0.000042992 -0.000029616 0.000030105 0.000000512 -0.000010791 -0.000036219 0.000001398 -0.000005523 -0.000046052 -0.000031604 -0.000012907 0.000017741 -0.000021510 -0.000008340 0.000033028 0.000019395 -0.000007309 0.000033312 0.000030832 -0.000011363 0.000018740 0.000000489 0.000041144 -0.000022360 130.0804 AuxInfo=1/0/N:7,8,6,4,5,9,10,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s1s3s4;s2s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000240080 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:7,8,6,4,5,9,10,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s1s3s4;s2s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4273.inp" -scrdir="/scratch/" chk=000240080-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000240080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000177 0.000043 0.003343 0.000851 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.308659e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 543.1576426340 118 276 118 37 37 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:7,8,6,4,5,9,10,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s1s3s4;s2s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.651717 0.000000 2.326095 2.326095 0.000000 2.475736 4.150745 2.475058 0.000000 4.150760 2.475743 2.475074 2.386100 0.000000 3.646273 3.646202 2.775431 1.551131 1.551143 0.000000 3.423840 4.360191 3.129644 1.570203 2.490732 2.435048 0.000000 4.360099 3.423961 3.129647 2.490745 1.570189 2.435056 1.566684 0.000000 1.258447 3.652690 1.417736 1.527911 2.892418 2.513580 2.532192 3.220595 0.000000 3.652695 1.258448 1.417743 2.892400 1.527914 2.513586 3.220569 2.532166 2.527771 0.000000 2.606309 5.199615 3.366500 1.100645 3.405183 2.247963 2.237493 3.438648 2.136431 3.945210 0.000000 5.199639 2.606284 3.366509 3.405177 1.100646 2.247960 3.438647 2.237505 3.945216 2.136437 4.351801 0.000000 3.739206 3.739029 2.899609 2.235222 2.235217 1.103825 3.443631 3.443628 2.750965 2.750964 2.707600 2.707558 0.000000 4.533540 4.533489 3.858438 2.194322 2.194337 1.105029 2.738281 2.738295 3.476627 3.476637 2.562217 2.562229 1.790927 0.000000 3.234428 4.660008 3.250477 2.229465 3.277593 3.381467 1.103119 2.237586 2.632673 3.611877 2.767840 4.264780 4.292589 3.814235 0.000000 4.202827 5.350300 4.184121 2.193082 3.229861 2.919674 1.104138 2.216026 3.437616 4.215842 2.427154 4.018138 3.954806 2.805967 1.777405 0.000000 5.350236 4.202933 4.184134 3.229909 2.193088 2.919726 2.216041 1.104137 4.215885 3.437599 4.018179 2.427184 3.954843 2.806040 2.976464 2.356370 0.000000 4.659837 3.234595 3.250438 3.277583 2.229436 3.381457 2.237584 1.103121 3.611870 2.632602 4.264760 2.767850 4.292561 3.814245 2.419067 2.976477 1.777399 0.000000 2.529631 2.529630 1.027536 3.411471 3.411486 3.766183 4.039715 4.039717 2.094233 2.094242 4.199093 4.199101 3.743037 4.861355 3.971787 5.111409 5.111415 3.971744 0.000000 C7H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:7,8,6,4,5,9,10,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s1s3s4;s2s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; 1.8322940 1.4971539 1.0326621 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= 3081 NPrTT= 15813 LenC2= 3008 LenP2D= 11270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.57D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.518838363336 -476.329820803900 0.189017559436 -476.685952760648 -0.356131956749 -476.768862012987 -0.082909252339 -476.775839964108 -0.006977951121 -476.777738399471 -0.001898435363 -476.777824767350 -0.000086367879 -476.777829125015 -0.000004357665 -476.777705028302 0.000124096714 -476.777705027093 0.000000001208 -476.777705098266 -0.000000071172 -476.777705171113 -0.000000072847 -476.777705180444 -0.000000009331 -476.777705180465 -0.000000000021 -476.777705180464 0.000000000001 -476.777705180478 -0.000000000014 -476.777705180 16 4.745410212522e+02 -2.199246491915e+03 7.047701228479e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25697533. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25695594. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.99D-15 1.67D-09 XBig12= 1.84D+02 1.10D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 8.96D+01 2.00D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 2.35D-01 6.59D-02. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 1.87D-04 1.89D-03. 37 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 1.20D-08 1.69D-05. 4 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 1.71D-12 3.57D-07. 2 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 7.09D-16 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 271 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.848 0.000 82.012 0.000 1.410 62.673 202.717 -0.001 134.566 -0.003 5.538 99.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT542.100S Fri Feb 2 06:16:59 2018 -18.76248 -18.76248 -14.05549 -10.02658 -10.02657 -9.93460 -9.93460 -9.92480 -9.92131 -9.92125 -0.98279 -0.96598 -0.86626 -0.79330 -0.69534 -0.67199 -0.59960 -0.59634 -0.53953 -0.51631 -0.46946 -0.44128 -0.44099 -0.42461 -0.39624 -0.37981 -0.37376 -0.36205 -0.34052 -0.32885 -0.32774 -0.32153 -0.31515 -0.30676 -0.25456 -0.23585 -0.21533 -0.07875 -0.02695 0.05494 0.08025 0.08414 0.08689 0.09729 0.10747 0.11572 0.12168 0.13923 0.14911 0.16761 0.17384 0.17970 0.18253 0.20210 0.20720 0.23666 0.24912 0.26510 0.28136 0.28460 0.28735 0.29848 0.32233 0.32950 0.34032 0.36588 0.37110 0.39149 0.41046 0.41252 0.42054 0.43813 0.44300 0.44708 0.47146 0.47793 0.48686 0.52458 0.52715 0.58180 0.60441 0.61695 0.70665 0.73011 0.76551 0.76575 0.81346 0.82067 0.84176 0.87943 0.90441 0.92643 0.96075 0.98249 0.99832 1.06123 1.06738 1.08964 1.11585 1.15664 1.19570 1.22897 1.28180 1.29369 1.39561 1.42587 1.65478 1.66808 22.34701 22.44999 22.53390 22.59450 22.60760 22.64176 22.64626 31.45284 41.52828 41.53303 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.210744 -0.210743 -0.344739 -0.205438 -0.205443 -0.511031 -0.464972 -0.464976 0.130219 0.130227 0.268188 0.268192 0.258864 0.235752 0.244062 0.245541 0.245546 0.244055 0.347438 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.210744 -0.210743 0.002699 0.062751 0.062749 -0.016415 0.024631 0.024625 0.130219 0.130227 0.00000 4.71092327e-05 1.47902026e+00 2.69779677e-01 9.68480568e+01 -5.30569143e-05 8.20119838e+01 -2.92780643e-04 1.41012742e+00 6.26727930e+01 -26.2166 -18.3390 -8.5173 -0.0007 -0.0004 0.0004 77.4362 141.0449 196.7318 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 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 76.9251 141.0436 196.7173 247.2991 347.5778 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