Gaussian 09 GINC-KIMIK2075 CBGUSER 000232911 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:15,8,9,5,11,12,7,14,6,10,13,4,3,1,2/E:(2,3)(5,6)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:28OO1O1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4;s8s10;s9s10;s1s2s7;s3s4;s14;s5;s5;s7;s7;s8;s9;s11;s12;s4;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18492.inp" -scrdir="/scratch/" chk=000232911.chk nprocshared=4 mem=3GB #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 000232911 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 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 R27 R28 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 14 15 15 15 13 28 13 14 10 14 24 6 7 16 17 8 9 13 18 19 11 20 12 21 11 12 22 23 15 25 26 27 1.3801 0.9936 1.2076 1.2136 1.4316 1.4145 1.0215 1.503 1.5341 1.1125 1.1105 1.4028 1.4033 1.4972 1.1133 1.1142 1.3939 1.09 1.3936 1.0904 1.4111 1.4061 1.087 1.0962 1.504 1.0979 1.1041 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 13 10 10 14 6 6 6 7 7 16 5 5 8 5 5 5 13 13 18 6 6 11 6 6 12 4 4 11 8 8 10 9 9 10 1 1 2 3 3 4 14 14 14 25 25 26 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 28 14 24 24 7 16 17 16 17 17 8 9 9 13 18 19 18 19 19 11 20 20 12 21 21 11 12 12 10 22 22 10 23 23 2 7 7 4 15 15 25 26 27 26 27 27 112.8323 126.1193 115.4371 118.4436 110.5262 110.9759 110.6062 109.831 110.0721 104.6837 120.3579 120.3899 119.2517 111.2348 110.8337 110.4951 110.4905 108.9742 104.6015 120.667 119.9501 119.3828 120.8856 119.9354 119.179 117.3838 122.5549 120.0613 119.6166 119.537 120.8464 119.5178 120.0803 120.4018 119.4239 109.4882 131.0838 122.6369 123.7869 113.5762 112.6408 109.592 112.6559 106.7098 108.1871 106.7187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 14 14 24 24 10 10 24 24 7 7 16 16 17 17 6 6 6 16 16 16 17 17 17 5 5 9 9 5 5 8 8 5 5 18 18 19 19 6 6 20 20 6 6 21 21 4 4 12 12 4 4 11 11 3 3 3 4 4 4 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 10 10 10 10 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 2 7 11 12 11 12 3 15 3 15 8 9 8 9 8 9 13 18 19 13 18 19 13 18 19 11 20 11 20 12 21 12 21 1 2 1 2 1 2 10 22 10 22 10 23 10 23 8 22 8 22 9 23 9 23 25 26 27 25 26 27 -0.2811 179.0649 179.2235 -0.8434 -0.8495 179.0836 -0.1676 179.8698 179.9073 -0.0552 -94.0517 85.6973 28.0548 -152.1962 143.7878 -36.4632 173.0159 -63.6384 51.8417 50.2394 173.5851 -70.9348 -64.5106 58.8351 174.3151 179.8461 -0.2775 0.0943 179.9706 -179.8017 0.2844 -0.0499 -179.9639 157.1238 -23.632 33.5821 -147.1736 -80.8157 98.4286 -0.0712 179.8597 -179.9482 -0.0173 -0.0168 -179.9715 179.8978 -0.0569 179.9382 0.0081 0.0033 -179.9267 -179.8911 0.0635 0.0403 179.9949 118.6804 0.0516 -118.598 -61.3576 -179.9864 61.3641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 5865 LenP2D= 19552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.04D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00283 0.00674 0.00724 0.01218 0.01382 0.01494 0.01511 0.01775 0.01941 0.01987 0.02050 0.02060 0.02097 0.02102 0.02118 0.02123 0.03126 0.03486 0.04228 0.04571 0.04942 0.05468 0.07133 0.07494 0.08945 0.09472 0.12675 0.13221 0.14139 0.15394 0.15978 0.15999 0.16002 0.16012 0.16023 0.16120 0.16293 0.20285 0.21636 0.21990 0.22764 0.23019 0.23361 0.24105 0.24870 0.24998 0.25792 0.26148 0.28919 0.31259 0.32110 0.32238 0.32355 0.32495 0.32591 0.32854 0.33351 0.33926 0.33929 0.33969 0.34766 0.34846 0.35197 0.36605 0.38756 0.41003 0.41396 0.44089 0.44294 0.44958 0.45679 0.47033 0.47800 0.49015 0.52741 0.82401 0.99681 RFO step: Lambda=-3.32029371D-08. 1 2 0.00077235 0.00000042 0.00000040 0.00000025 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 R27 R28 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 A44 A45 A46 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 2.65549 1.88220 2.36307 2.39134 2.69372 2.64244 1.93344 2.87449 2.92640 2.08851 2.08844 2.68020 2.67903 2.86453 2.09118 2.09216 2.66113 2.07297 2.66538 2.07378 2.68522 2.68450 2.07542 2.06204 2.89172 2.08997 2.07722 2.08998 1.90426 2.24962 2.00961 2.02395 1.94590 1.93221 1.93073 1.89865 1.89787 1.85582 2.11317 2.11578 2.05385 1.96785 1.93698 1.93536 1.89061 1.88729 1.84043 2.11417 2.08715 2.08182 2.13263 2.08122 2.06930 2.05143 2.15054 2.08120 2.10211 2.08869 2.09237 2.08242 2.11880 2.08196 2.12606 1.93673 2.22040 2.15918 2.14129 1.98272 1.94299 1.89360 1.94457 1.89689 1.88743 1.89737 0.00090 3.14057 3.14003 -0.00742 -0.00100 3.13473 -0.00127 3.13930 3.13975 -0.00286 -1.58205 1.52895 0.53422 -2.63797 2.58688 -0.58531 3.13217 -1.02642 1.01305 0.99648 3.12108 -1.12264 -1.01772 1.10688 -3.13684 3.11044 -0.04093 -0.00161 3.13021 -3.10998 0.04100 0.00202 -3.13019 3.11441 -0.02923 0.96380 -2.17985 -1.02259 2.11695 -0.00068 3.13459 -3.13252 0.00274 -0.00013 -3.13681 3.13214 -0.00453 3.13857 0.00332 0.00260 -3.13266 -3.13782 -0.00105 -0.00219 3.13459 2.07389 -0.01267 -2.10079 -1.06669 3.12992 1.04181 -0.00002 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00007 -0.00001 0.00000 0.00003 0.00004 -0.00005 0.00000 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00003 0.00004 0.00003 0.00003 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00008 0.00008 -0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00005 0.00003 -0.00004 0.00006 -0.00002 -0.00003 -0.00002 -0.00010 -0.00032 0.00004 0.00002 0.00004 0.00002 -0.00024 0.00018 -0.00024 0.00018 -0.00009 -0.00005 -0.00007 -0.00002 -0.00008 -0.00004 -0.00057 -0.00043 -0.00052 -0.00062 -0.00048 -0.00057 -0.00056 -0.00043 -0.00051 0.00003 0.00004 -0.00001 0.00000 -0.00004 -0.00005 0.00000 -0.00001 -0.00036 -0.00060 -0.00046 -0.00069 -0.00045 -0.00068 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 0.00017 0.00019 0.00020 -0.00025 -0.00023 -0.00022 0.00000 -0.00002 0.00000 -0.00006 0.00000 0.00002 -0.00001 -0.00010 0.00013 -0.00002 -0.00003 0.00002 0.00000 -0.00008 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00019 0.00000 0.00001 -0.00001 -0.00009 0.00011 0.00005 0.00005 -0.00008 -0.00004 -0.00007 0.00008 0.00000 -0.00014 -0.00002 0.00000 0.00016 0.00007 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00005 -0.00016 0.00010 0.00002 -0.00001 -0.00001 -0.00005 -0.00004 0.00008 -0.00004 0.00002 0.00003 -0.00017 -0.00037 -0.00072 -0.00062 -0.00062 -0.00051 0.00008 -0.00015 -0.00003 -0.00025 0.00047 0.00046 0.00055 0.00054 0.00061 0.00060 -0.00016 -0.00007 -0.00015 -0.00028 -0.00019 -0.00027 -0.00022 -0.00013 -0.00021 0.00015 0.00009 0.00016 0.00010 -0.00012 -0.00014 -0.00014 -0.00016 0.00070 0.00049 0.00070 0.00049 0.00065 0.00044 -0.00007 0.00002 -0.00001 0.00008 0.00001 -0.00007 0.00003 -0.00005 0.00003 -0.00006 -0.00007 -0.00015 -0.00001 0.00007 0.00009 0.00017 -0.00121 -0.00112 -0.00117 -0.00099 -0.00089 -0.00095 -0.00006 -0.00003 0.00001 -0.00003 0.00003 -0.00003 -0.00001 -0.00011 0.00018 -0.00002 -0.00002 0.00001 0.00002 -0.00010 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00014 -0.00001 -0.00002 0.00004 -0.00006 0.00014 0.00005 0.00004 -0.00011 -0.00006 -0.00009 0.00008 0.00001 -0.00011 -0.00001 -0.00008 0.00024 0.00006 -0.00009 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00014 0.00008 0.00002 -0.00005 0.00004 -0.00001 -0.00008 0.00014 -0.00005 -0.00001 0.00001 -0.00027 -0.00069 -0.00068 -0.00059 -0.00058 -0.00049 -0.00017 0.00003 -0.00027 -0.00007 0.00038 0.00041 0.00049 0.00052 0.00053 0.00056 -0.00073 -0.00050 -0.00067 -0.00090 -0.00067 -0.00083 -0.00078 -0.00055 -0.00072 0.00019 0.00014 0.00016 0.00011 -0.00016 -0.00019 -0.00014 -0.00017 0.00033 -0.00011 0.00025 -0.00020 0.00020 -0.00025 -0.00005 0.00002 0.00000 0.00007 0.00000 -0.00007 0.00003 -0.00003 -0.00001 -0.00008 -0.00009 -0.00016 0.00002 0.00009 0.00011 0.00018 -0.00105 -0.00093 -0.00097 -0.00124 -0.00112 -0.00116 2.65542 1.88218 2.36307 2.39131 2.69376 2.64241 1.93343 2.87439 2.92658 2.08848 2.08842 2.68021 2.67904 2.86443 2.09115 2.09217 2.66112 2.07298 2.66538 2.07377 2.68524 2.68449 2.07542 2.06205 2.89173 2.08997 2.07724 2.08997 1.90412 2.24961 2.00959 2.02399 1.94584 1.93235 1.93078 1.89869 1.89776 1.85575 2.11308 2.11587 2.05386 1.96774 1.93697 1.93528 1.89086 1.88735 1.84033 2.11417 2.08715 2.08183 2.13262 2.08123 2.06930 2.05142 2.15055 2.08121 2.10210 2.08870 2.09237 2.08242 2.11882 2.08194 2.12612 1.93659 2.22048 2.15920 2.14123 1.98276 1.94298 1.89352 1.94471 1.89684 1.88743 1.89737 0.00063 3.13988 3.13935 -0.00802 -0.00158 3.13424 -0.00144 3.13933 3.13948 -0.00293 -1.58167 1.52936 0.53470 -2.63746 2.58741 -0.58475 3.13144 -1.02692 1.01238 0.99559 3.12041 -1.12347 -1.01850 1.10633 -3.13756 3.11063 -0.04079 -0.00145 3.13032 -3.11014 0.04080 0.00189 -3.13036 3.11475 -0.02934 0.96404 -2.18005 -1.02239 2.11671 -0.00073 3.13461 -3.13253 0.00281 -0.00013 -3.13687 3.13217 -0.00457 3.13857 0.00324 0.00251 -3.13282 -3.13780 -0.00096 -0.00208 3.13477 2.07285 -0.01360 -2.10176 -1.06793 3.12880 1.04064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.003795 0.000772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.593380e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 14 15 15 15 13 28 13 14 10 14 24 6 7 16 17 8 9 13 18 19 11 20 12 21 11 12 22 23 15 25 26 27 1.4052 0.996 1.2505 1.2654 1.4255 1.3983 1.0231 1.5211 1.5486 1.1052 1.1052 1.4183 1.4177 1.5158 1.1066 1.1071 1.4082 1.097 1.4105 1.0974 1.421 1.4206 1.0983 1.0912 1.5302 1.106 1.0992 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 A46 13 10 10 14 6 6 6 7 7 16 5 5 8 5 5 5 13 13 18 6 6 11 6 6 12 4 4 11 8 8 10 9 9 10 1 1 2 3 3 4 14 14 14 25 25 26 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 28 14 24 24 7 16 17 16 17 17 8 9 9 13 18 19 18 19 19 11 20 20 12 21 21 11 12 12 10 22 22 10 23 23 2 7 7 4 15 15 25 26 27 26 27 27 109.1063 128.894 115.1422 115.9638 111.4921 110.7074 110.6225 108.7846 108.7401 106.3305 121.0755 121.2254 117.6769 112.7496 110.9806 110.8882 108.3242 108.1336 105.4486 121.1328 119.5851 119.2798 122.1906 119.2448 118.5624 117.5385 123.2169 119.2438 120.4419 119.6729 119.8842 119.3136 121.3985 119.2873 121.814 110.9665 127.2194 123.7117 122.6866 113.6016 111.3252 108.4951 111.4157 108.6838 108.142 108.7112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 28 28 14 14 24 24 10 10 24 24 7 7 16 16 17 17 6 6 6 16 16 16 17 17 17 5 5 9 9 5 5 8 8 5 5 18 18 19 19 6 6 20 20 6 6 21 21 4 4 12 12 4 4 11 11 3 3 3 4 4 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 13 13 10 10 10 10 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,8,9,5,11,12,7,14,6,10,13,4,3,1,2/E:(2,3)(5,6)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:28OO1O1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4;s8s10;s9s10;s1s2s7;s3s4;s14;s5;s5;s7;s7;s8;s9;s11;s12;s4;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236187 0.000000 9.281877 9.463456 0.000000 8.687327 8.565886 2.307634 0.000000 3.671777 2.930908 6.609833 5.740330 0.000000 4.831316 4.382569 5.216126 4.237427 1.503012 0.000000 2.350534 2.464956 7.222005 6.439224 1.534070 2.495867 0.000000 5.681688 5.076379 5.270771 3.711352 2.521503 1.402774 3.367006 0.000000 5.454480 5.359943 4.140583 3.748444 2.522379 1.403327 3.291728 2.420940 0.000000 7.335101 7.150152 2.915999 1.431629 4.309815 2.806809 5.053743 2.424492 2.418718 0.000000 6.888331 6.452484 4.308256 2.428777 3.806008 2.430108 4.577805 1.393917 2.799585 1.411062 0.000000 6.700960 6.680241 2.802519 2.488613 3.808055 2.432943 4.523170 2.804293 1.393594 1.406119 2.440504 0.000000 1.380137 1.207576 8.679932 7.900859 2.501728 3.821737 1.497175 4.627748 4.661463 6.501323 5.931216 5.958353 0.000000 9.523798 9.572065 1.213597 1.414486 6.705763 5.226422 7.358534 4.955241 4.413852 2.537262 3.772583 3.022415 8.837733 0.000000 10.916417 10.950407 2.401014 2.442240 8.102331 6.605355 8.745835 6.153312 5.889220 3.821649 4.846340 4.505326 10.229184 1.503993 0.000000 4.025961 2.678746 7.346275 6.217960 1.112465 2.166500 2.179189 2.671730 3.403967 4.823035 4.045419 4.567489 2.682414 7.309382 8.633664 0.000000 3.882775 3.087363 6.795404 6.227491 1.110508 2.160354 2.180815 3.369058 2.702127 4.814364 4.537004 4.063818 2.796738 7.047028 8.492603 1.759861 0.000000 2.455502 3.270495 6.830202 6.375619 2.192625 2.792895 1.113287 3.851421 3.105099 5.044261 4.862651 4.291741 2.155890 7.117421 8.538702 3.109030 2.527590 0.000000 2.783406 3.042782 7.219100 6.199676 2.189034 2.695126 1.114243 3.134986 3.616691 4.893854 4.257892 4.627683 2.137262 7.210032 8.507074 2.601593 3.107801 1.762491 0.000000 5.625783 4.765412 6.305714 4.577459 2.729422 2.163900 3.471747 1.089964 3.410947 3.410726 2.149862 3.894255 4.495450 5.897372 6.993910 2.461607 3.688207 4.207571 3.095747 0.000000 5.209112 5.289488 4.561754 4.631672 2.730544 2.164606 3.340271 3.411175 1.090406 3.404015 3.889988 2.147743 4.556660 5.073965 6.576871 3.739912 2.526502 2.906526 3.921654 4.315197 0.000000 7.645220 7.123923 4.840209 2.648522 4.669630 3.410236 5.389472 2.149039 3.886502 2.178401 1.086962 3.430292 6.673102 4.062675 4.845209 4.729321 5.468746 5.767275 4.924755 2.464558 4.976907 0.000000 7.353082 7.498703 2.087241 2.743696 4.683750 3.424700 5.317286 3.900485 2.162202 2.176899 3.436762 1.096198 6.726503 2.721688 4.212459 5.520917 4.772777 4.905837 5.495512 4.990448 2.474642 4.342373 0.000000 9.179068 8.953956 3.196503 1.021477 6.218290 4.740975 6.916935 3.931155 4.503951 2.085477 2.541023 3.367946 8.346960 2.102509 2.548230 6.553980 6.809290 6.973598 6.557754 4.613055 5.467992 2.316383 3.747193 0.000000 11.439206 11.270617 3.129375 2.767678 8.404012 6.911081 9.190488 6.342988 6.307696 4.144278 5.006873 4.963624 10.645313 2.176845 1.097894 8.822335 8.784271 9.090983 8.965145 7.107422 7.051883 4.866897 4.781091 2.622410 0.000000 11.570271 11.706581 2.549299 3.378321 8.843159 7.368595 9.459809 7.059449 6.500651 4.662087 5.807066 5.108898 10.945614 2.143509 1.104087 9.448519 9.146926 9.152407 9.282844 7.955183 7.056117 5.896327 4.597479 3.626503 1.766759 0.000000 11.029038 11.159911 3.129081 2.767918 8.406322 6.913913 8.911437 6.339965 6.315465 4.145661 5.001879 4.972101 10.398994 2.176978 1.097828 8.919136 8.912907 8.717847 8.542148 7.101587 7.063264 4.856378 4.794925 2.622075 1.778482 1.766809 0.000000 0.993584 2.362853 10.254175 9.647040 4.446869 5.709407 3.247485 6.534784 6.374737 8.282050 7.785684 7.650987 1.989020 10.499924 11.895498 4.649649 4.566987 3.426384 3.665585 6.389566 6.094085 8.513660 8.303688 10.122111 12.400924 12.554490 12.011442 0.000000 2.1320314 0.1901937 0.1824415 -10.01120 -9.95205 -9.91787 -9.90825 -9.90716 -9.90556 -9.90441 -9.90281 -9.89979 -9.89453 -1.03420 -0.98425 -0.94533 -0.86293 -0.78442 -0.73589 -0.69799 -0.68287 -0.66703 -0.61416 -0.57240 -0.55675 -0.53087 -0.51641 -0.49062 -0.45996 -0.44374 -0.43506 -0.41732 -0.41283 -0.40978 -0.40698 -0.39015 -0.37862 -0.36827 -0.36273 -0.35916 -0.35157 -0.34818 -0.33666 -0.32056 -0.31498 -0.30723 -0.29530 -0.27739 -0.26971 -0.23599 -0.23018 -0.21185 -0.19277 -0.04556 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80183 -18.76622 -18.74429 -14.03895 -10.03538 -10.01120 -9.95205 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0.15716 0.23536 0.25203 0.17340 -0.16067 0.20278 -0.03992 0.29368 -0.01769 0.01929 0.01367 0.02724 0.00146 -0.05273 0.00015 -0.04737 0.02105 -0.00740 0.00273 0.00177 -0.00457 0.00453 0.00017 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13232 0.85943 0.95151 0.87415 1.04278 1.21996 1.20181 0.24971 0.45813 0.43008 1.13245 0.85923 0.97483 0.82836 1.23178 1.07751 1.10282 0.35108 0.33746 0.31119 1.13242 0.85927 0.97036 0.83800 1.31448 1.08324 1.02251 0.41733 0.21532 0.36955 1.15916 0.83111 0.82262 0.75566 0.96900 0.98261 1.16050 0.14287 0.15851 0.48291 1.17422 0.81419 0.71904 0.70099 0.87609 0.94031 0.87402 0.08942 0.27326 0.12308 1.17435 0.81397 0.75495 0.37669 0.90592 0.91783 0.78078 -0.15843 -0.27444 0.18148 1.17423 0.81417 0.72863 0.63263 0.84763 0.94257 0.90281 0.08188 0.23510 0.12838 1.17436 0.81402 0.75138 0.53875 0.92251 0.93144 0.77664 0.11310 0.14897 0.24131 1.17436 0.81397 0.75058 0.55732 0.92705 0.93176 0.77105 0.08592 0.15781 0.24919 1.17438 0.81407 0.76529 0.30718 0.80850 0.95610 0.81305 -0.09795 -0.19538 0.18149 1.17431 0.81407 0.74661 0.53826 0.92617 0.91589 0.80303 0.14761 0.12850 0.26180 1.17432 0.81402 0.74934 0.55436 0.93669 0.93412 0.77022 0.05908 0.13189 0.22364 1.17463 0.81394 0.81311 0.20816 0.93066 0.74993 0.77552 0.11338 0.13606 0.10427 1.17451 0.81416 0.79510 0.21695 0.90153 0.85326 0.74819 0.05783 0.06350 0.14564 1.17415 0.81428 0.72509 0.71966 0.88462 0.94440 0.92820 0.16532 0.25881 0.20529 0.50840 0.25306 0.51108 0.26275 0.50356 0.23156 0.50251 0.23364 0.51922 0.23918 0.51888 0.24100 0.52032 0.25602 0.50295 0.18800 0.49866 0.19851 0.50777 0.25042 0.50358 0.23172 0.50783 0.25061 0.47312 0.15362 1.6767 2.6903 1.6211 3.5605 -76.0152 -86.1236 -91.5656 19.3805 -2.5276 3.8507 8.5529 -1.5555 -6.9975 19.3805 -2.5276 3.8507 49.7987 7.5995 -7.2126 -9.2328 12.2898 61.7328 4.4098 -3.9182 -2.9403 -5.4225 -5429.6257 -508.5081 -272.0414 489.5344 -276.0341 61.8898 31.6019 3.0238 27.0756 -1202.7205 -1120.6759 -138.8366 41.0138 4.7244 -1.6755 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 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,8,9,5,11,12,7,14,6,10,13,4,3,1,2/E:(2,3)(5,6)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:28OO1O1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4;s8s10;s9s10;s1s2s7;s3s4;s14;s5;s5;s7;s7;s8;s9;s11;s12;s4;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321858 0.000000 9.597106 9.555552 0.000000 8.783303 8.673840 2.349644 0.000000 3.789354 2.903643 6.790012 5.806124 0.000000 4.944898 4.409911 5.374262 4.285513 1.521117 0.000000 2.407662 2.480844 7.431244 6.510024 1.548587 2.537313 0.000000 5.706720 5.268810 5.391174 3.734202 2.559789 1.418298 3.398054 0.000000 5.667187 5.289084 4.283110 3.772485 2.561145 1.417681 3.372151 2.426781 0.000000 7.452334 7.254377 2.996214 1.425456 4.382227 2.861475 5.133308 2.455577 2.443231 0.000000 6.920031 6.641339 4.394476 2.433930 3.857904 2.461685 4.622433 1.408211 2.805317 1.420958 0.000000 6.893306 6.664256 2.921412 2.503707 3.868870 2.475828 4.611748 2.828554 1.410460 1.420574 2.451410 0.000000 1.405224 1.250481 8.879401 8.004860 2.551749 3.893781 1.515845 4.738994 4.727682 6.613542 6.045012 6.043057 0.000000 9.706271 9.657970 1.265443 1.398318 6.809019 5.308543 7.478760 4.992350 4.488839 2.547598 3.778684 3.083276 8.971010 0.000000 11.070764 11.068623 2.456514 2.451594 8.207015 6.689732 8.861378 6.180883 5.978788 3.841010 4.843965 4.585438 10.366356 1.530233 0.000000 4.077060 2.802847 7.512670 6.282309 1.105190 2.173503 2.172970 2.715393 3.426301 4.893332 4.103776 4.618581 2.768231 7.399059 8.720356 0.000000 4.067049 2.837058 6.974422 6.299846 1.105157 2.172406 2.172366 3.415277 2.728871 4.889501 4.597263 4.117588 2.776989 7.161134 8.618164 1.769090 0.000000 2.617921 3.187022 7.002700 6.382235 2.202242 2.795822 1.106607 3.817288 3.167508 5.060869 4.833230 4.341885 2.139420 7.192010 8.609341 3.101180 2.546483 0.000000 2.640965 3.167739 7.524773 6.352246 2.201459 2.788644 1.107123 3.199183 3.773883 5.052372 4.356780 4.806871 2.137323 7.415277 8.698123 2.552087 3.100455 1.761533 0.000000 5.590177 5.073937 6.425328 4.600511 2.767495 2.179723 3.491076 1.096971 3.425977 3.443977 2.167352 3.925443 4.631420 5.927801 7.004564 2.513617 3.740460 4.163688 3.105953 0.000000 5.512504 5.105339 4.707861 4.659700 2.764138 2.175822 3.440547 3.424207 1.097395 3.430922 3.902643 2.161888 4.604869 5.162373 6.688229 3.753334 2.533102 3.031617 4.096103 4.338032 0.000000 7.636282 7.391543 4.903619 2.645648 4.731476 3.451322 5.434989 2.172675 3.903542 2.186419 1.098266 3.448299 6.807054 4.041033 4.798203 4.802292 5.543596 5.732130 5.010297 2.488408 5.000860 0.000000 7.594680 7.430313 2.204060 2.745831 4.747419 3.466649 5.419055 3.919701 2.187179 2.173777 3.437685 1.091184 6.805480 2.790385 4.312759 5.570627 4.829798 4.985886 5.693123 5.016547 2.503848 4.346805 0.000000 9.215882 9.111705 3.222749 1.023132 6.274381 4.779829 6.966506 3.944378 4.521195 2.077980 2.539154 3.381216 8.448500 2.062715 2.505783 6.612948 6.877627 6.950437 6.676880 4.624044 5.490845 2.300935 3.749481 0.000000 11.547199 11.363986 3.177470 2.763955 8.468898 6.954837 9.263375 6.328706 6.361754 4.136395 4.968452 5.015347 10.748977 2.189905 1.105966 8.866589 8.880283 9.125405 9.099735 7.071037 7.128317 4.780906 4.856704 2.569822 0.000000 11.765476 11.796882 2.562460 3.368603 8.956106 7.457266 9.589880 7.087888 6.595622 4.672610 5.800773 5.185229 11.086637 2.148736 1.099216 9.540920 9.281325 9.245613 9.492129 7.968072 7.177599 5.845990 4.698536 3.574463 1.791737 0.000000 11.087308 11.265959 3.186561 2.754987 8.458516 6.952161 8.968158 6.319578 6.365018 4.130051 4.956176 5.018841 10.483274 2.191044 1.105970 8.954487 8.983482 8.720301 8.676668 7.061223 7.138285 4.764221 4.868246 2.551214 1.791103 1.792047 0.000000 0.996019 2.393535 10.534316 9.733218 4.515041 5.788627 3.274626 6.561627 6.531754 8.384071 7.821748 7.802161 1.970525 10.662142 12.038095 4.673383 4.669007 3.537364 3.552577 6.375564 6.314968 8.524465 8.494531 10.162225 12.496061 12.732187 12.070087 0.000000 2.0627979 0.1831758 0.1783199 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= 170 170 170 170 170 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 5842 LenP2D= 19422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.52D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 168 168 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.159382631335 -706.095863007786 0.063519623548 -706.397756703721 -0.301893695934 -706.427667874069 -0.029911170348 -706.521603139601 -0.093935265532 -706.525929791888 -0.004326652287 -706.526343936302 -0.000414144414 -706.526487141595 -0.000143205292 -706.526495562698 -0.000008421104 -706.526429855909 0.000065706789 -706.526429732156 0.000000123752 -706.526430118538 -0.000000386382 -706.526430175101 -0.000000056563 -706.526430192945 -0.000000017844 -706.526430194679 -0.000000001734 -706.526430194703 -0.000000000024 -706.526430194697 0.000000000005 -706.526430195 17 7.038504915205e+02 -3.463444661655e+03 1.146561362150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.59651838e-01 1.05844536e+00 6.37800725e-01 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 8 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 1 1 -0.004644851 -0.019701691 0.024150964 -0.025695923 0.039453254 -0.052480645 -0.011506103 -0.071341645 -0.011517460 -0.002291177 -0.006084906 -0.001517596 -0.004311086 0.005460107 -0.010670514 -0.009304952 -0.001283572 -0.007037394 0.009661916 -0.001975583 0.002727706 -0.002151371 0.005239494 0.001014910 -0.002931440 -0.000427310 0.000180544 0.017396406 0.006170270 0.004028103 0.002669529 0.000067629 0.001102500 0.007708234 -0.016570300 -0.000687749 0.016139136 -0.028509839 0.039689523 0.001590370 0.069285230 0.009612528 0.018564457 -0.002691187 0.002700745 0.000880173 -0.002591769 0.003978729 0.000002644 -0.000322494 0.003611562 -0.004415970 0.004497792 -0.002261543 -0.002386821 -0.000522329 -0.003764359 -0.003043950 0.003333652 -0.000628190 -0.001977802 -0.003432922 -0.001508417 0.004347710 0.005760357 0.001479418 -0.001368559 0.005210339 0.000446665 0.002331701 -0.000412263 0.000388622 -0.000594120 0.004727008 -0.003379036 -0.003257292 -0.000215348 -0.000559194 -0.001833411 0.003731855 0.004146563 0.000422551 0.003146168 -0.003246986 0.071341645 0.015714116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -706.538245957813 -706.538927539815 -0.000681582002 -706.538931571305 -0.000004031490 -706.538930231009 0.000001340296 -706.538933422289 -0.000003191281 -706.538856938050 0.000076484240 -706.538857154781 -0.000000216731 -706.538857090275 0.000000064506 -706.538857170341 -0.000000080066 -706.538857172786 -0.000000002445 -706.538857172967 -0.000000000180 -706.538857172978 -0.000000000012 -706.538857173 12 7.031515755784e+02 -3.439023934507e+03 1.134715723615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812853 -18.771325 -18.742480 -14.047936 -10.041705 -10.013251 -9.958318 -9.922509 -9.915386 -9.915025 -9.911225 -9.910030 -9.907400 -9.906734 -9.902035 -1.019138 -0.955643 -0.939412 -0.867921 -0.781162 -0.733915 -0.697627 -0.680831 -0.665496 -0.616227 -0.574811 -0.557908 -0.531498 -0.517440 -0.491968 -0.456852 -0.440394 -0.431628 -0.418553 -0.412486 -0.411265 -0.404279 -0.391263 -0.377483 -0.363435 -0.362645 -0.361771 -0.351125 -0.349327 -0.339015 -0.317615 -0.314436 -0.312354 -0.298961 -0.279361 -0.268352 -0.237417 -0.230536 -0.207998 -0.196489 -0.055469 -0.053787 -0.041351 -0.007509 0.036971 0.040574 0.079884 0.091637 0.093929 0.098414 0.112083 0.127127 0.129229 0.137888 0.145680 0.149167 0.157226 0.159763 0.166715 0.173306 0.174019 0.184316 0.194697 0.211330 0.214970 0.224644 0.235827 0.246254 0.265396 0.269075 0.270703 0.272930 0.278808 0.295639 0.305975 0.308341 0.311015 0.319177 0.326374 0.330750 0.344454 0.351690 0.368081 0.378144 0.381897 0.391808 0.399536 0.402613 0.412036 0.426842 0.430707 0.440497 0.449366 0.473573 0.483286 0.497064 0.509065 0.512441 0.519498 0.537423 0.553539 0.588917 0.601770 0.627809 0.629467 0.636264 0.644020 0.682081 0.684873 0.690958 0.721563 0.754387 0.762795 0.764655 0.803933 0.810606 0.821970 0.830874 0.858709 0.887070 0.898345 0.907175 0.941261 0.945805 0.952947 0.988499 1.012084 1.030352 1.042983 1.044383 1.068143 1.076529 1.084753 1.136229 1.169981 1.189029 1.222418 1.254667 1.281096 1.360649 1.407220 1.413667 1.479327 1.560508 1.666570 1.669488 22.300419 22.386332 22.409372 22.540101 22.574662 22.600231 22.604867 22.643490 22.670369 22.714512 22.782162 31.487259 41.448488 41.517608 41.538400 29.116215 29.117221 29.117498 22.044792 15.958149 15.958939 15.957068 15.955852 15.955549 15.954611 15.954911 15.954962 15.956863 15.954609 15.954210 2.511015 2.459335 2.857506 2.107954 1.520819 1.491458 1.568836 1.596583 1.580773 1.641762 1.536941 1.658658 1.725559 1.517306 1.296974 1.441048 1.251882 1.402909 1.992049 1.127113 1.726214 1.429151 1.338852 1.212611 1.306867 1.345593 1.411078 1.389656 2.049013 2.053490 1.260337 1.397097 1.589880 1.315606 2.401893 1.622063 2.424330 1.137205 2.384394 1.582529 2.183295 1.826903 1.449101 1.906220 1.561812 1.224841 1.265704 1.150601 1.582612 1.239722 1.176918 1.411570 1.224011 1.278839 1.751937 1.891186 1.642262 1.227485 1.324364 1.543721 1.214599 1.311857 1.481099 1.416698 1.689490 1.274552 1.841111 1.188772 1.390102 1.332047 1.317833 1.321473 1.548563 1.437897 1.256525 1.431802 1.592935 1.471580 1.483098 2.219598 1.474039 1.904165 1.554685 2.213684 1.903317 1.500439 2.469537 2.295507 1.898019 1.603686 2.183368 2.270031 1.755181 2.170079 2.661740 3.168057 2.392250 2.297072 2.063348 2.159169 2.397398 2.061607 2.738240 2.868039 2.778073 2.400606 2.249689 2.166706 2.174420 2.193509 2.579413 2.474284 2.607527 2.792847 2.564171 2.493559 2.990837 2.812819 2.617918 2.851636 3.019258 2.865827 2.863607 2.981667 2.916707 3.036931 2.841595 2.699573 2.937181 2.670763 2.576774 2.510507 3.003190 2.777551 2.660613 2.735477 2.549668 2.798436 2.751291 2.771795 3.549414 2.992719 3.217134 4.789091 5.082599 5.083230 57.409395 57.404312 57.405480 57.412567 57.408284 57.402882 57.386336 57.393615 57.379469 57.397862 57.383116 80.072512 105.854719 105.843283 105.846631 7.031515755784D+02 PT1870.100S 2017-12-15T04:20:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 H H -0.419884 -0.206697 -0.222478 -0.464954 -0.584628 0.526906 -0.488038 -0.412480 -0.419008 0.473273 -0.456236 -0.347664 0.180347 0.229320 -0.819823 0.238543 0.226172 0.264876 0.263853 0.241601 0.240124 0.223669 0.309050 0.302832 0.241812 0.264697 0.241560 0.373256 0.00000 -10.01325 -9.95832 -9.92251 -9.91539 -9.91503 -9.91122 -9.91003 -9.90740 -9.90673 -9.90204 -1.01914 -0.95564 -0.93941 -0.86792 -0.78116 -0.73392 -0.69763 -0.68083 -0.66550 -0.61623 -0.57481 -0.55791 -0.53150 -0.51744 -0.49197 -0.45685 -0.44039 -0.43163 -0.41855 -0.41249 -0.41127 -0.40428 -0.39126 -0.37748 -0.36343 -0.36264 -0.36177 -0.35112 -0.34933 -0.33901 -0.31762 -0.31444 -0.31235 -0.29896 -0.27936 -0.26835 -0.23742 -0.23054 -0.20800 -0.19649 -0.05547 -0.05379 -0.04135 -0.00751 0.03697 0.04057 0.07988 0.09164 0.09393 0.09841 0.11208 0.12713 0.12923 0.13789 0.14568 0.14917 0.15723 0.15976 0.16672 0.17331 0.17402 0.18432 0.19470 0.21133 0.21497 0.22464 0.23583 0.24625 0.26540 0.26907 0.27070 0.27293 0.27881 0.29564 0.30598 0.30834 0.31101 0.31918 0.32637 0.33075 0.34445 0.35169 0.36808 0.37814 0.38190 0.39181 0.39954 0.40261 0.41204 0.42684 0.43071 0.44050 0.44937 0.47357 0.48329 0.49706 0.50906 0.51244 0.51950 0.53742 0.55354 0.58892 0.60177 0.62781 0.62947 0.63626 0.64402 0.68208 0.68487 0.69096 0.72156 0.75439 0.76280 0.76466 0.80393 0.81061 0.82197 0.83087 0.85871 0.88707 0.89835 0.90717 0.94126 0.94580 0.95295 0.98850 1.01208 1.03035 1.04298 1.04438 1.06814 1.07653 1.08475 1.13623 1.16998 1.18903 1.22242 1.25467 1.28110 1.36065 1.40722 1.41367 1.47933 1.56051 1.66657 1.66949 22.30042 22.38633 22.40937 22.54010 22.57466 22.60023 22.60487 22.64349 22.67037 22.71451 22.78216 31.48726 41.44849 41.51761 41.53840 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81285 -18.77132 -18.74248 -14.04794 -10.04171 -10.01325 -9.95832 -9.92251 -9.91539 -9.91503 -9.91122 -9.91003 -9.90740 -9.90673 -9.90204 -1.01914 -0.95564 -0.93941 -0.86792 -0.78116 -0.73392 -0.69763 -0.68083 -0.66550 -0.61623 -0.57481 -0.55791 -0.53150 -0.51744 -0.49197 -0.45685 -0.44039 -0.43163 -0.41855 -0.41249 -0.41127 -0.40428 -0.39126 -0.37748 -0.36343 -0.36264 -0.36177 -0.35112 -0.34933 -0.33901 -0.31762 -0.31444 -0.31235 -0.29896 -0.27936 -0.26835 -0.23742 -0.23054 -0.20800 -0.19649 -0.05547 -0.05379 -0.04135 -0.00751 0.03697 0.04057 0.07988 0.09164 0.09393 0.09841 0.11208 0.12713 0.12923 0.13789 0.14568 0.14917 0.15723 0.15976 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13238 0.85936 0.95534 0.88962 1.03560 1.25468 1.15101 0.24522 0.50431 0.38733 1.13255 0.85916 0.97814 0.85366 1.24491 1.02395 1.10476 0.37713 0.37355 0.28459 1.13252 0.85920 0.97352 0.86271 1.31520 1.04050 1.02192 0.43932 0.23253 0.38068 1.15915 0.83112 0.82428 0.74540 0.97463 0.99066 1.15332 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0.24991 0.51571 0.26866 0.50537 0.18662 0.49829 0.19441 0.50508 0.25786 0.50489 0.22565 0.50525 0.25917 0.47319 0.15059 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 26 27 28 O 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 H H -0.414855 -0.232392 -0.258092 -0.438099 -0.566289 0.511888 -0.483251 -0.398124 -0.406907 0.476431 -0.448106 -0.354164 0.187729 0.210655 -0.800064 0.230946 0.232938 0.267225 0.264063 0.234755 0.234458 0.215633 0.308011 0.307297 0.237059 0.269453 0.235576 0.376224 0.00000 4.69015561e-01 1.36090930e+00 8.29227594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1921 3.4591 2.1077 4.2224 -78.0807 -85.4885 -93.6196 17.6832 -3.2681 2.7259 7.6489 0.2411 -7.8900 17.6832 -3.2681 2.7259 29.6713 14.2850 -5.1907 -20.0665 45.3688 78.9535 12.7795 -1.7158 -0.5820 0.5017 -5660.0338 -488.3489 -322.1562 375.1665 -336.5509 53.5948 13.3592 13.2277 8.2380 -1219.0734 -1207.5264 -139.4171 1.2028 7.1641 -4.5264 0 -706.5388572 9.157E-9 1.833E-5 5.6867613,0.1792813,-5.8660426,13.1469995,-2.4297419,2.0266592 C01 [X(C11H13N1O3)] 0.4690156 1.3609093 0.8292276 @ 0.000019935 -0.000003044 0.000009396 -0.000005827 0.000010439 -0.000008058 0.000008671 0.000024964 0.000015110 0.000017100 0.000000007 0.000016539 0.000050561 0.000052858 -0.000039349 -0.000037502 -0.000025962 -0.000001325 -0.000064740 -0.000032893 0.000058644 -0.000001507 0.000006384 0.000011672 0.000007052 -0.000004003 -0.000003006 -0.000006813 -0.000012065 -0.000005004 -0.000009004 0.000008012 0.000000422 0.000000383 0.000002753 -0.000007665 0.000003590 -0.000026987 -0.000024927 -0.000009793 -0.000015807 -0.000052813 -0.000013874 0.000008791 0.000027862 -0.000007820 -0.000015588 -0.000008694 -0.000005658 -0.000002073 0.000009983 0.000011113 0.000013442 0.000004766 0.000015522 -0.000004553 0.000006803 -0.000003167 0.000001485 0.000001744 0.000001921 -0.000001533 0.000003814 0.000000426 0.000002594 0.000003434 0.000002016 -0.000001183 0.000002211 -0.000004168 0.000000922 -0.000003979 0.000002373 -0.000004169 -0.000008530 0.000003007 -0.000006334 0.000001226 0.000009032 0.000012517 -0.000005942 0.000017173 0.000011025 -0.000004332 194.12259999999992 AuxInfo=1/0/N:15,8,9,5,11,12,7,14,6,10,13,4,3,1,2/E:(2,3)(5,6)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:28OO1O1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4;s8s10;s9s10;s1s2s7;s3s4;s14;s5;s5;s7;s7;s8;s9;s11;s12;s4;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000232911 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,8,9,5,11,12,7,14,6,10,13,4,3,1,2/E:(2,3)(5,6)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:28OO1O1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4;s8s10;s9s10;s1s2s7;s3s4;s14;s5;s5;s7;s7;s8;s9;s11;s12;s4;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19184.inp" -scrdir="/scratch/" chk=000232911-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232911 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 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| 0.000057 0.000017 0.086936 0.029871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.203776e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 894.6177463219 176 412 176 55 55 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 28 28 28 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 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,8,9,5,11,12,7,14,6,10,13,4,3,1,2/E:(2,3)(5,6)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:28OO1O1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4;s8s10;s9s10;s1s2s7;s3s4;s14;s5;s5;s7;s7;s8;s9;s11;s12;s4;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321858 0.000000 9.597106 9.555552 0.000000 8.783303 8.673840 2.349644 0.000000 3.789353 2.903643 6.790012 5.806125 0.000000 4.944898 4.409911 5.374262 4.285513 1.521117 0.000000 2.407661 2.480843 7.431245 6.510025 1.548587 2.537314 0.000000 5.706720 5.268810 5.391175 3.734203 2.559790 1.418298 3.398054 0.000000 5.667186 5.289083 4.283111 3.772486 2.561144 1.417681 3.372151 2.426782 0.000000 7.452333 7.254377 2.996214 1.425457 4.382227 2.861475 5.133309 2.455577 2.443231 0.000000 6.920031 6.641339 4.394477 2.433930 3.857905 2.461685 4.622434 1.408211 2.805318 1.420958 0.000000 6.893306 6.664256 2.921413 2.503707 3.868870 2.475828 4.611748 2.828554 1.410460 1.420574 2.451410 0.000000 1.405223 1.250481 8.879402 8.004861 2.551749 3.893781 1.515845 4.738994 4.727682 6.613542 6.045013 6.043057 0.000000 9.706270 9.657969 1.265443 1.398318 6.809019 5.308543 7.478760 4.992350 4.488839 2.547598 3.778684 3.083276 8.971010 0.000000 11.070764 11.068623 2.456514 2.451594 8.207016 6.689733 8.861379 6.180884 5.978789 3.841010 4.843965 4.585438 10.366357 1.530233 0.000000 4.077059 2.802846 7.512671 6.282310 1.105190 2.173503 2.172970 2.715393 3.426300 4.893332 4.103777 4.618581 2.768231 7.399059 8.720356 0.000000 4.067048 2.837058 6.974422 6.299846 1.105157 2.172406 2.172367 3.415277 2.728871 4.889501 4.597264 4.117588 2.776989 7.161133 8.618164 1.769090 0.000000 2.617920 3.187023 7.002700 6.382235 2.202241 2.795822 1.106607 3.817288 3.167507 5.060868 4.833230 4.341884 2.139421 7.192009 8.609341 3.101179 2.546483 0.000000 2.640965 3.167739 7.524773 6.352247 2.201459 2.788644 1.107124 3.199182 3.773883 5.052372 4.356780 4.806871 2.137323 7.415276 8.698123 2.552087 3.100456 1.761532 0.000000 5.590177 5.073937 6.425328 4.600511 2.767496 2.179722 3.491076 1.096970 3.425977 3.443976 2.167351 3.925442 4.631421 5.927801 7.004564 2.513618 3.740461 4.163688 3.105953 0.000000 5.512504 5.105339 4.707861 4.659701 2.764138 2.175823 3.440547 3.424208 1.097395 3.430922 3.902643 2.161888 4.604870 5.162373 6.688229 3.753335 2.533101 3.031618 4.096104 4.338033 0.000000 7.636282 7.391542 4.903619 2.645648 4.731476 3.451321 5.434989 2.172675 3.903542 2.186419 1.098265 3.448299 6.807055 4.041033 4.798204 4.802293 5.543596 5.732130 5.010296 2.488408 5.000860 0.000000 7.594680 7.430313 2.204060 2.745831 4.747419 3.466650 5.419056 3.919702 2.187179 2.173777 3.437686 1.091184 6.805480 2.790384 4.312760 5.570628 4.829798 4.985886 5.693123 5.016547 2.503848 4.346805 0.000000 9.215882 9.111705 3.222750 1.023132 6.274382 4.779829 6.966506 3.944379 4.521196 2.077980 2.539154 3.381216 8.448501 2.062715 2.505783 6.612949 6.877627 6.950436 6.676880 4.624044 5.490846 2.300935 3.749481 0.000000 11.547198 11.363985 3.177470 2.763954 8.468898 6.954836 9.263375 6.328706 6.361754 4.136395 4.968452 5.015347 10.748977 2.189905 1.105966 8.866589 8.880283 9.125405 9.099735 7.071036 7.128318 4.780906 4.856704 2.569821 0.000000 11.765475 11.796882 2.562459 3.368603 8.956106 7.457266 9.589880 7.087888 6.595622 4.672609 5.800773 5.185229 11.086637 2.148736 1.099216 9.540920 9.281324 9.245612 9.492129 7.968072 7.177599 5.845990 4.698536 3.574462 1.791738 0.000000 11.087307 11.265959 3.186561 2.754986 8.458516 6.952161 8.968158 6.319578 6.365019 4.130050 4.956176 5.018841 10.483274 2.191044 1.105970 8.954488 8.983482 8.720300 8.676667 7.061222 7.138285 4.764221 4.868246 2.551213 1.791103 1.792047 0.000000 0.996019 2.393535 10.534316 9.733219 4.515042 5.788627 3.274626 6.561627 6.531754 8.384071 7.821749 7.802161 1.970525 10.662142 12.038096 4.673383 4.669007 3.537364 3.552578 6.375565 6.314969 8.524465 8.494531 10.162225 12.496061 12.732187 12.070087 0.000000 C11H13NO3 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 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,8,9,5,11,12,7,14,6,10,13,4,3,1,2/E:(2,3)(5,6)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:28OO1O1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4;s8s10;s9s10;s1s2s7;s3s4;s14;s5;s5;s7;s7;s8;s9;s11;s12;s4;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0627975 0.1831758 0.1783199 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= 6786 NPrTT= 34807 LenC2= 5842 LenP2D= 19422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.52D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 168 168 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.169801833514 -706.017923456961 0.151878376553 -706.390153927021 -0.372230470060 -706.347210377914 0.042943549107 -706.496388306664 -0.149177928749 -706.537814967942 -0.041426661279 -706.538464691868 -0.000649723926 -706.538863689935 -0.000398998067 -706.538899096728 -0.000035406793 -706.538901942664 -0.000002845936 -706.538854917489 0.000047025175 -706.538854795089 0.000000122400 -706.538855112521 -0.000000317432 -706.538855137975 -0.000000025454 -706.538855163283 -0.000000025308 -706.538855164146 -0.000000000863 -706.538855164183 -0.000000000037 -706.538855164195 -0.000000000012 -706.538855164192 0.000000000003 -706.538855164 19 7.031515612322e+02 -3.439023869727e+03 1.134715707008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094580. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 3.49D+02 1.37D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 8.57D+01 3.10D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 4.36D-01 6.82D-02. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 1.72D-04 1.43D-03. 56 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 2.76D-08 1.72D-05. 8 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 2.25D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 7.86D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 403 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.565 -4.597 120.525 11.951 6.600 86.877 320.286 -20.330 261.579 32.135 21.343 158.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1133.800S 2017-12-15T04:25:28.000+01:00 -18.81285 -18.77133 -18.74248 -14.04794 -10.04171 -10.01325 -9.95832 -9.92251 -9.91539 -9.91502 -9.91123 -9.91003 -9.90740 -9.90673 -9.90204 -1.01914 -0.95564 -0.93941 -0.86792 -0.78116 -0.73392 -0.69763 -0.68083 -0.66550 -0.61623 -0.57481 -0.55791 -0.53150 -0.51744 -0.49197 -0.45685 -0.44039 -0.43163 -0.41855 -0.41248 -0.41127 -0.40428 -0.39126 -0.37748 -0.36343 -0.36265 -0.36177 -0.35112 -0.34933 -0.33901 -0.31762 -0.31444 -0.31235 -0.29896 -0.27936 -0.26835 -0.23742 -0.23053 -0.20799 -0.19649 -0.05547 -0.05379 -0.04135 -0.00751 0.03697 0.04058 0.07988 0.09163 0.09393 0.09841 0.11208 0.12713 0.12923 0.13789 0.14568 0.14917 0.15723 0.15976 0.16672 0.17331 0.17402 0.18431 0.19471 0.21133 0.21497 0.22464 0.23583 0.24626 0.26539 0.26907 0.27071 0.27293 0.27881 0.29564 0.30597 0.30835 0.31103 0.31918 0.32638 0.33075 0.34446 0.35170 0.36809 0.37814 0.38189 0.39181 0.39953 0.40261 0.41200 0.42685 0.43070 0.44050 0.44936 0.47357 0.48328 0.49707 0.50906 0.51244 0.51950 0.53743 0.55353 0.58892 0.60177 0.62781 0.62947 0.63626 0.64402 0.68209 0.68486 0.69096 0.72156 0.75438 0.76279 0.76466 0.80393 0.81060 0.82197 0.83088 0.85871 0.88707 0.89835 0.90718 0.94126 0.94581 0.95295 0.98850 1.01209 1.03035 1.04298 1.04438 1.06815 1.07653 1.08477 1.13625 1.16998 1.18903 1.22243 1.25467 1.28110 1.36065 1.40722 1.41368 1.47932 1.56051 1.66657 1.66949 22.30042 22.38633 22.40938 22.54010 22.57466 22.60023 22.60487 22.64349 22.67037 22.71451 22.78216 31.48726 41.44849 41.51761 41.53840 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 26 27 28 O 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 H H -0.414854 -0.232389 -0.258128 -0.438132 -0.566301 0.511773 -0.483236 -0.398068 -0.406855 0.476483 -0.448118 -0.354186 0.187725 0.210716 -0.800058 0.230952 0.232944 0.267224 0.264062 0.234744 0.234451 0.215645 0.307999 0.307301 0.237057 0.269450 0.235574 0.376224 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 15 O O O N C C C C C C C C C C C -0.038630 -0.232389 -0.258128 -0.130831 -0.102405 0.511773 0.048050 -0.163324 -0.172405 0.476483 -0.232473 -0.046187 0.187725 0.210716 -0.057976 0.00000 4.70865342e-01 1.33224841e+00 8.73519968e-01 2.13564782e+02 -4.59653571e+00 1.20525202e+02 1.19511061e+01 6.59997370e+00 8.68765641e+01 -79.2932 -6.9835 -3.2507 0.0007 0.0009 0.0010 7.8996 12.0658 22.6603 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 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|A|A|A|A|A|A|A|A|A -79.2718 11.4893 22.2946 38.3001 68.5693 72.8721 94.8301 146.6616 172.2532 200.2352 287.4294 315.4481 365.3438 371.8917 408.5741 445.0132 500.6354 503.4048 540.5827 574.2286 583.6104 629.8261 637.7049 640.2722 645.1375 733.7009 776.2585 782.7783 824.5765 832.4992 855.7202 891.7306 928.9850 946.5258 985.6309 991.3413 1002.7478 1008.9437 1019.9263 1030.2473 1077.7125 1119.8782 1153.7991 1190.6441 1217.1501 1220.9312 1239.3367 1263.0013 1268.3438 1302.7129 1315.5572 1367.1629 1374.5104 1377.1336 1408.9808 1439.1607 1448.2327 1468.5363 1476.3007 1498.8386 1511.8578 1593.5852 1626.4918 1634.0487 1666.6583 2986.7339 2998.9396 3010.1996 3044.0679 3071.7647 3072.5906 3104.4308 3121.9359 3133.7453 3136.2521 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