Gaussian 09 GINC-KIMIK2105 CBGUSER 000151574 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12589999999994 0 1 AuxInfo=1/0/N:10,7,15,13,14,11,12,6,8,9,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.2,14.1,15.1/rA:28O1O1NNN2CCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s3;;s1s4s8;s7;s8;s8;s11;s12;s13s14;s6;s6;s7;s7;s4;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11506.inp" -scrdir="/scratch/" chk=000151574.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151574 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 2 3 3 3 4 4 4 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 13 14 14 15 9 5 5 6 7 6 9 20 16 17 10 18 19 9 11 12 21 22 23 13 24 14 25 15 26 15 27 28 1.2282 1.237 1.3175 1.4726 1.4696 1.4535 1.3853 1.0139 1.0989 1.0979 1.5193 1.0985 1.0988 1.4851 1.3797 1.3796 1.095 1.0954 1.095 1.395 1.0859 1.3948 1.085 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 6 9 2 3 3 3 4 4 16 3 3 3 10 10 18 9 9 11 1 1 4 7 7 7 21 21 22 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 9 20 20 3 4 16 17 16 17 17 10 18 19 18 19 19 11 12 12 4 8 8 21 22 23 22 23 23 13 24 24 14 25 25 15 26 26 15 27 27 14 28 28 113.4952 111.2887 110.424 122.2586 116.3484 121.1984 111.0271 110.1114 111.7235 113.2294 105.048 109.6922 106.6683 111.1833 110.1174 112.3128 106.0734 110.7296 106.1146 118.8952 118.8837 122.2211 124.8263 119.3748 115.7916 111.7494 111.189 110.0611 108.289 107.6606 107.738 118.8898 121.9881 119.1213 118.8915 123.3713 117.7027 119.996 120.0093 119.9946 120.0004 120.0357 119.9621 120.0011 120.0005 119.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 20 20 20 6 6 20 20 3 3 3 18 18 18 19 19 19 11 11 12 12 9 9 12 12 9 9 11 11 8 8 24 24 8 8 25 25 11 11 26 26 12 12 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 2 4 16 17 4 16 17 10 18 19 10 18 19 3 16 17 3 16 17 1 8 1 8 21 22 23 21 22 23 21 22 23 1 4 1 4 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 84.7068 -149.9995 -146.835 -30.5066 89.9578 87.4099 -156.2617 -35.7973 81.5976 -161.1329 -43.1089 -151.4129 -34.1433 83.8806 -175.6862 63.876 -50.4347 9.3304 -111.1074 134.5819 -0.0003 178.9998 174.7436 -6.2564 -64.0588 57.0732 176.376 176.236 -62.632 56.6708 61.5345 -177.3335 -58.0307 -27.9469 152.995 152.0582 -26.9999 -179.9795 -0.3144 0.0152 179.6804 179.9923 -2.1967 -0.0025 177.8085 -0.0154 179.9391 -179.6903 0.2642 -0.01 179.5156 -177.9454 1.5803 0.0033 -179.8925 -179.9512 0.153 0.0096 179.9053 -179.5164 0.3793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6081 LenP2D= 20236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.46D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00494 0.00548 0.00634 0.00837 0.01038 0.01276 0.01913 0.02030 0.02157 0.02157 0.02159 0.02161 0.02199 0.02258 0.02274 0.02337 0.04410 0.04666 0.05102 0.05464 0.05658 0.05814 0.06420 0.06981 0.09399 0.10511 0.12928 0.14167 0.15747 0.15856 0.15990 0.16000 0.16000 0.16033 0.16078 0.16148 0.16551 0.18349 0.21803 0.22000 0.22021 0.23339 0.23686 0.24529 0.24806 0.25176 0.27723 0.29741 0.30433 0.31339 0.33805 0.33913 0.34025 0.34219 0.34260 0.34316 0.34649 0.35115 0.35268 0.35278 0.35292 0.35382 0.35849 0.38098 0.41671 0.42460 0.43475 0.44033 0.45473 0.46520 0.47012 0.48867 0.49423 0.50311 0.60221 0.82458 0.90835 RFO step: Lambda=-1.36940566D-07. 1 2 3 0.00238110 0.00000417 0.00000000 0.00000231 0.00000015 0.00000015 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 2.40831 2.45331 2.59886 2.81722 2.79676 2.75110 2.62655 1.92909 2.08633 2.07986 2.91498 2.09152 2.08564 2.84365 2.68077 2.68427 2.08626 2.08646 2.08826 2.66415 2.06895 2.66793 2.07278 2.67440 2.06995 2.67269 2.06983 2.07043 2.09540 2.03993 2.14778 2.12743 2.02811 2.12700 1.98334 1.97996 1.86906 1.88346 1.90516 1.88996 1.93676 1.97344 1.89138 1.84599 1.92567 1.93756 1.88606 2.04722 2.15331 2.08247 2.11608 2.13112 2.03589 1.93089 1.94704 1.90951 1.89333 1.89087 1.89092 2.10148 2.06112 2.12058 2.09785 2.11464 2.07009 2.09566 2.09246 2.09506 2.09728 2.09033 2.09555 2.09148 2.09704 2.09464 0.03997 -3.08879 -1.17559 0.92751 3.01366 1.95234 -2.22774 -0.14160 1.89205 -2.25065 -0.23177 -1.23628 0.90420 2.92308 -1.78733 2.41330 0.30291 1.31647 -0.76610 -2.87648 -0.05782 3.09817 3.12370 -0.00349 -1.09486 1.01451 3.10648 3.06705 -1.10677 0.98520 0.97660 3.08597 -1.10524 -0.29699 2.83007 2.82355 -0.33258 3.14011 0.00336 0.01868 -3.11807 -3.13394 -0.03042 -0.01381 3.08971 -0.00895 3.13474 3.12763 -0.01187 -0.00076 3.13254 -3.10524 0.02806 -0.00578 -3.13894 3.13371 0.00055 0.01062 -3.13940 -3.12265 0.01052 -0.00005 -0.00010 0.00019 -0.00003 -0.00004 0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00011 0.00000 0.00009 -0.00005 -0.00004 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00009 0.00004 -0.00011 0.00006 0.00017 -0.00022 -0.00008 -0.00007 0.00007 0.00013 0.00006 0.00000 -0.00006 0.00002 -0.00010 0.00009 -0.00007 0.00009 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00013 -0.00010 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00007 -0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00016 0.00055 -0.00034 -0.00047 -0.00048 -0.00110 -0.00123 -0.00123 -0.00063 -0.00057 -0.00049 0.00010 0.00017 0.00024 -0.00033 -0.00011 -0.00028 0.00030 0.00052 0.00035 0.00056 0.00068 -0.00011 0.00001 -0.00005 0.00001 0.00003 -0.00011 -0.00004 -0.00002 -0.00017 -0.00010 -0.00009 0.00036 0.00023 0.00041 0.00029 0.00006 0.00003 0.00001 -0.00002 -0.00006 0.00000 -0.00001 0.00005 0.00000 0.00000 0.00003 0.00004 0.00000 0.00001 -0.00006 -0.00005 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00043 0.00058 -0.00058 -0.00011 0.00024 -0.00004 -0.00001 0.00003 -0.00003 0.00007 -0.00004 0.00001 0.00007 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00025 -0.00028 0.00053 0.00003 0.00005 -0.00008 -0.00005 0.00010 0.00004 0.00024 -0.00035 0.00008 -0.00012 0.00004 -0.00003 0.00015 -0.00021 0.00004 0.00002 -0.00008 0.00012 -0.00003 -0.00009 -0.00003 0.00011 0.00010 -0.00018 0.00003 0.00012 -0.00006 0.00000 0.00002 -0.00004 0.00002 0.00003 0.00008 -0.00011 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00010 -0.00104 -0.00138 -0.00137 -0.00098 -0.00132 -0.00131 -0.00249 -0.00275 -0.00266 -0.00255 -0.00281 -0.00272 0.00112 0.00124 0.00154 0.00101 0.00113 0.00143 0.00023 0.00014 0.00034 0.00025 0.00093 0.00102 0.00093 0.00109 0.00118 0.00109 0.00118 0.00127 0.00117 0.00117 0.00126 0.00126 0.00135 0.00002 0.00005 -0.00007 -0.00004 -0.00006 0.00001 0.00004 0.00010 0.00004 0.00002 0.00001 -0.00001 0.00003 0.00004 -0.00004 -0.00003 0.00002 -0.00005 0.00004 -0.00003 -0.00006 0.00002 -0.00007 0.00001 -0.00007 -0.00032 0.00058 -0.00050 -0.00016 0.00020 -0.00003 -0.00002 -0.00001 -0.00003 0.00007 -0.00003 0.00004 0.00009 0.00002 -0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00028 -0.00031 0.00057 0.00012 0.00010 -0.00020 0.00002 0.00027 -0.00018 0.00016 -0.00042 0.00015 0.00002 0.00009 -0.00002 0.00009 -0.00019 -0.00007 0.00011 -0.00016 0.00021 -0.00005 -0.00005 -0.00005 0.00010 0.00011 -0.00005 -0.00007 0.00009 -0.00008 0.00000 0.00004 -0.00007 0.00003 0.00003 0.00015 -0.00018 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00020 0.00045 -0.00138 -0.00186 -0.00185 -0.00207 -0.00255 -0.00254 -0.00312 -0.00332 -0.00315 -0.00245 -0.00264 -0.00248 0.00079 0.00113 0.00126 0.00131 0.00165 0.00178 0.00078 0.00082 0.00023 0.00026 0.00087 0.00104 0.00096 0.00098 0.00114 0.00106 0.00100 0.00117 0.00109 0.00153 0.00149 0.00167 0.00164 0.00009 0.00008 -0.00006 -0.00007 -0.00012 0.00001 0.00003 0.00016 0.00003 0.00002 0.00004 0.00003 0.00003 0.00005 -0.00010 -0.00008 0.00002 -0.00003 0.00003 -0.00002 -0.00005 0.00000 -0.00007 -0.00003 2.40824 2.45299 2.59944 2.81672 2.79660 2.75130 2.62652 1.92907 2.08632 2.07984 2.91505 2.09149 2.08568 2.84374 2.68079 2.68422 2.08627 2.08645 2.08826 2.66413 2.06894 2.66794 2.07277 2.67439 2.06994 2.67268 2.06983 2.07042 2.09512 2.03963 2.14835 2.12755 2.02820 2.12681 1.98336 1.98023 1.86888 1.88362 1.90474 1.89011 1.93678 1.97353 1.89136 1.84608 1.92548 1.93749 1.88617 2.04706 2.15352 2.08242 2.11603 2.13107 2.03599 1.93100 1.94699 1.90944 1.89342 1.89078 1.89091 2.10152 2.06105 2.12061 2.09788 2.11479 2.06991 2.09565 2.09247 2.09506 2.09729 2.09032 2.09555 2.09146 2.09706 2.09464 0.03977 -3.08834 -1.17697 0.92566 3.01181 1.95027 -2.23030 -0.14414 1.88893 -2.25397 -0.23492 -1.23873 0.90156 2.92060 -1.78654 2.41442 0.30417 1.31777 -0.76445 -2.87470 -0.05704 3.09899 3.12393 -0.00323 -1.09398 1.01554 3.10744 3.06803 -1.10563 0.98626 0.97760 3.08713 -1.10416 -0.29546 2.83156 2.82522 -0.33093 3.14019 0.00344 0.01862 -3.11813 -3.13407 -0.03042 -0.01378 3.08987 -0.00892 3.13476 3.12767 -0.01184 -0.00073 3.13259 -3.10534 0.02797 -0.00576 -3.13897 3.13374 0.00054 0.01057 -3.13940 -3.12273 0.01049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000023 0.008233 0.002381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.842579e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 13 14 14 15 9 5 5 6 7 6 9 20 16 17 10 18 19 9 11 12 21 22 23 13 24 14 25 15 26 15 27 28 1.2744 1.2982 1.3753 1.4908 1.48 1.4558 1.3899 1.0208 1.104 1.1006 1.5425 1.1068 1.1037 1.5048 1.4186 1.4205 1.104 1.1041 1.1051 1.4098 1.0948 1.4118 1.0969 1.4152 1.0954 1.4143 1.0953 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 6 9 2 3 3 3 4 4 16 3 3 3 10 10 18 9 9 11 1 1 4 7 7 7 21 21 22 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 9 20 20 3 4 16 17 16 17 17 10 18 19 18 19 19 11 12 12 4 8 8 21 22 23 22 23 23 13 24 24 14 25 25 15 26 26 15 27 27 14 28 28 120.0575 116.8795 123.0586 121.8929 116.202 121.8684 113.6372 113.4431 107.089 107.9141 109.1574 108.2865 110.9683 113.0697 108.3682 105.7674 110.3328 111.014 108.0632 117.297 123.3754 119.3168 121.2424 122.1042 116.648 110.632 111.557 109.4069 108.4797 108.3386 108.3415 120.4059 118.0932 121.5003 120.1978 121.1597 118.6075 120.0723 119.8893 120.0383 120.1651 119.767 120.0661 119.8329 120.1513 120.014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 20 20 20 6 6 20 20 3 3 3 18 18 18 19 19 19 11 11 12 12 9 9 12 12 9 9 11 11 8 8 24 24 8 8 25 25 11 11 26 26 12 12 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 2 4 16 17 4 16 17 10 18 19 10 18 19 3 16 17 3 16 17 1 8 1 8 21 22 23 21 22 23 21 22 23 1 4 1 4 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 2.2899 -176.9746 -67.3564 53.1426 172.6698 111.8607 -127.6403 -8.113 108.4065 -128.9528 -13.2795 -70.8339 51.8069 167.4801 -102.4063 138.2716 17.3555 75.428 -43.8941 -164.8102 -3.3131 177.5119 178.9751 -0.1999 -62.7308 58.127 177.9885 175.7288 -63.4134 56.448 55.955 176.8128 -63.3257 -17.0162 162.1511 161.7775 -19.0552 179.915 0.1927 1.0703 -178.652 -179.5618 -1.7432 -0.7912 177.0274 -0.513 179.6072 179.1997 -0.6801 -0.0434 179.4814 -177.9172 1.6075 -0.3312 -179.8479 179.5485 0.0318 0.6084 -179.8742 -178.9149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12589999999994 AuxInfo=1/0/N:10,7,15,13,14,11,12,6,8,9,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.2,14.1,15.1/rA:28O1O1NNN2CCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s3;;s1s4s8;s7;s8;s8;s11;s12;s13s14;s6;s6;s7;s7;s4;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.470498 0.000000 4.300941 2.106047 0.000000 2.317537 3.826783 2.398548 0.000000 5.153055 1.237008 1.317470 3.510212 0.000000 2.871040 2.895549 1.472560 1.453504 2.334750 0.000000 4.940212 3.348595 1.469584 3.125025 2.302455 2.416292 0.000000 2.345964 6.088132 4.807744 2.432065 5.925503 3.803461 5.327582 0.000000 1.228219 5.009916 3.714959 1.385309 4.743134 2.486200 4.349787 1.485114 0.000000 6.216499 3.835747 2.466110 4.145321 3.039787 3.709185 1.519333 6.167922 5.440529 0.000000 2.811833 7.121257 6.035838 3.645144 7.063693 4.913249 6.649355 1.379685 2.467646 7.533107 0.000000 3.531775 6.320207 4.893202 2.813515 6.118503 4.244498 5.179980 1.379588 2.467417 5.718750 2.415892 0.000000 4.187714 8.235663 7.145286 4.787163 8.223100 6.148065 7.679735 2.389383 3.746770 8.399674 1.394973 2.789741 0.000000 4.701333 7.553685 6.210130 4.188628 7.426860 5.627870 6.449373 2.389190 3.746472 6.819747 2.789654 1.394821 2.415950 0.000000 4.963296 8.426049 7.219527 5.004511 8.381513 6.447044 7.593931 2.758838 4.243952 8.089159 2.415942 2.415984 1.394773 1.394910 0.000000 2.876953 2.678367 2.138692 2.037091 2.481620 1.098934 3.351903 4.107692 2.746879 4.578915 5.003348 4.782445 6.298509 6.124402 6.775530 0.000000 2.772116 3.702181 2.156223 2.096110 2.895691 1.097949 2.551361 4.126309 2.732506 4.033995 5.182054 4.644002 6.458377 6.035024 6.818623 1.762190 0.000000 4.457759 4.194945 2.115850 2.790711 3.221214 2.487523 1.098486 4.679663 3.830325 2.106944 6.015850 4.458950 6.989749 5.704911 6.858108 3.568669 2.428227 0.000000 5.354576 3.723235 2.143137 3.882789 2.512329 2.898532 1.098756 6.098188 4.984572 2.167352 7.371976 6.074072 8.474407 7.372998 8.474794 3.715468 2.686252 1.756117 0.000000 3.214435 3.832007 2.462821 1.013942 3.632611 2.109255 3.112521 2.602178 2.098179 3.776199 3.890344 2.514052 4.820362 3.797473 4.783145 2.727142 2.895087 2.814980 4.065061 0.000000 6.915600 3.540925 2.779424 4.835520 2.865759 4.200017 2.177202 6.993876 6.187216 1.094962 8.332633 6.612536 9.235517 7.719183 8.964964 4.894374 4.593672 3.043062 2.539406 4.481840 0.000000 6.168650 3.999682 2.717307 3.943871 3.473006 3.863140 2.170581 5.730989 5.227891 1.095418 7.088406 5.116415 7.829384 6.101643 7.402099 4.714083 4.385792 2.468176 3.083067 3.330972 1.775295 0.000000 6.819904 4.887182 3.410901 4.878659 4.000462 4.505304 2.156101 6.728188 6.073277 1.095006 8.105857 6.176049 8.913799 7.203610 8.517551 5.455639 4.631891 2.411434 2.492128 4.537049 1.767901 1.769142 0.000000 2.584185 7.254824 6.323778 3.993739 7.229226 5.056846 7.046434 2.161005 2.699320 8.072106 1.085875 3.405731 2.144627 3.875429 3.393960 4.952941 5.245294 6.481532 7.667622 4.441148 8.815375 7.726847 8.690634 0.000000 3.869292 5.821461 4.239702 2.557092 5.514248 3.858289 4.335307 2.174228 2.722788 4.733184 3.413553 1.085015 3.873740 2.128355 3.382960 4.583372 4.274115 3.602377 5.274028 2.039689 5.663126 4.110398 5.138912 4.324733 0.000000 4.870259 9.104166 8.112852 5.741620 9.142069 7.050517 8.700769 3.376486 4.619902 9.460401 2.154315 3.875841 1.086101 3.400158 2.153979 7.100689 7.332400 8.021723 9.466894 5.833477 10.280371 8.898344 9.987472 2.466645 4.959759 0.000000 5.642179 7.987211 6.605513 4.839976 7.839373 6.231495 6.692869 3.376456 4.619808 6.837531 3.875734 2.154459 3.399905 1.086100 2.153757 6.826492 6.660096 5.944223 7.653745 4.286416 7.745578 6.033103 7.122556 4.961503 2.443089 4.296703 0.000000 6.028175 9.409605 8.229140 6.062393 9.394820 7.510557 8.565659 3.844825 5.329939 8.966237 3.400106 3.400095 2.153947 2.154049 1.085988 7.843244 7.890949 7.816661 9.467258 5.779045 9.845404 8.222433 9.352061 4.288457 4.273577 2.480738 2.480314 0.000000 1.2237609 0.2646625 0.2388452 -10.00492 -9.99158 -9.94756 -9.92054 -9.91825 -9.91602 -9.91545 -9.91364 -9.91177 -9.90039 -1.10963 -0.97623 -0.92762 -0.86054 -0.80351 -0.72322 -0.71850 -0.69578 -0.68427 -0.61430 -0.58407 -0.56428 -0.56037 -0.53035 -0.50961 -0.48660 -0.46720 -0.45545 -0.43918 -0.42787 -0.42630 -0.41956 -0.40472 -0.39603 -0.39196 -0.37970 -0.36467 -0.35975 -0.35031 -0.34163 -0.33191 -0.32439 -0.32246 -0.31637 -0.24622 -0.24434 -0.24008 -0.22966 -0.21132 -0.19295 -0.13382 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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 -18.80589 -18.73960 -14.12553 -14.06483 -14.03492 -10.00492 -9.99158 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-2.32808 -0.06820 -0.03955 -0.06807 0.04091 0.09260 -0.01747 0.00124 -0.10650 -0.00224 0.05409 -0.00996 -0.02149 -0.00500 -0.00091 -0.00196 -0.00120 -0.00128 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13244 0.85926 0.96960 0.84590 1.31959 1.05342 1.03578 0.45185 0.23980 0.33715 1.13269 0.85890 0.99234 0.91110 1.34597 1.01457 0.95269 0.46266 0.33846 0.17914 1.15938 0.83062 0.85673 0.69148 0.95498 0.99037 1.10247 0.06111 0.16448 0.24800 1.15913 0.83114 0.82406 0.69779 0.95188 1.04286 1.13468 0.09352 0.27615 0.38215 1.16024 0.82972 0.95121 0.85387 1.06287 0.76534 0.93737 0.19035 0.17288 0.03692 1.17429 0.81427 0.74312 0.62856 0.75629 0.88754 0.98751 0.03556 0.11411 0.21881 1.17427 0.81420 0.73734 0.60316 0.95937 0.85366 0.84706 0.18913 0.07547 0.12362 1.17428 0.81384 0.75985 0.40505 0.91888 0.93313 0.79838 -0.07940 -0.22482 0.20263 1.17444 0.81399 0.79248 0.20277 0.89952 0.85273 0.77966 0.08390 0.09100 0.14198 1.17420 0.81434 0.72705 0.66974 0.93073 0.87590 0.92458 0.21672 0.13556 0.19880 1.17434 0.81399 0.75503 0.54129 0.91494 0.96690 0.75594 0.04022 0.20114 0.20237 1.17432 0.81400 0.75119 0.53297 0.93488 0.93514 0.77888 0.17545 0.04650 0.24434 1.17438 0.81411 0.75756 0.50880 0.93639 0.92796 0.76016 0.11775 -0.00431 0.23232 1.17438 0.81410 0.75625 0.50787 0.91568 0.94776 0.76195 -0.02582 0.16665 0.22742 1.17439 0.81413 0.75891 0.50488 0.93410 0.92768 0.75990 0.11917 0.00923 0.23046 0.51257 0.21566 0.51424 0.22124 0.51649 0.25575 0.51333 0.23654 0.49298 0.17262 0.51258 0.24885 0.51240 0.26814 0.51270 0.26693 0.51451 0.20904 0.52226 0.24957 0.51985 0.24103 0.52059 0.24435 0.51982 0.24159 1.5111 4.3146 -1.0803 4.6975 -87.5709 -86.8661 -94.9017 -3.8859 14.1193 -2.4148 2.2087 2.9135 -5.1222 -3.8859 14.1193 -2.4148 131.4503 6.9633 -4.7239 7.8306 22.1597 -23.2479 1.9902 3.0366 11.4080 -5.8485 -4692.4970 -906.5467 -351.5788 -88.2899 174.1941 63.9585 -20.3277 -6.4742 4.1564 -866.6147 -919.4024 -223.3172 33.8124 16.0167 -5.8547 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 0 194.12589999999994 AuxInfo=1/0/N:10,7,15,13,14,11,12,6,8,9,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.2,14.1,15.1/rA:28O1O1NNN2CCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s3;;s1s4s8;s7;s8;s8;s11;s12;s13s14;s6;s6;s7;s7;s4;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.015494 0.000000 3.694216 2.237954 0.000000 2.322380 2.886744 2.463497 0.000000 4.792678 1.298235 1.375256 3.096399 0.000000 2.824659 2.644868 1.490808 1.455820 2.483474 0.000000 4.012239 3.587676 1.479983 3.582631 2.433538 2.611511 0.000000 2.434537 4.947538 4.663012 2.464222 5.210308 3.832736 5.444865 0.000000 1.274424 4.190841 3.421024 1.389911 4.237028 2.487848 4.146409 1.504793 0.000000 3.479084 4.496884 2.521690 3.766359 3.455680 3.287452 1.542542 4.957535 3.821024 0.000000 2.859369 6.346696 5.861524 3.719577 6.540374 4.969887 6.461758 1.418603 2.496958 5.765131 0.000000 3.713167 4.693035 5.014226 2.937759 5.188502 4.378449 5.975146 1.420454 2.575626 5.615885 2.450189 0.000000 4.262934 7.312705 7.085048 4.901148 7.617790 6.243910 7.730121 2.454472 3.805717 6.983738 1.409806 2.827831 0.000000 4.876809 5.936778 6.402787 4.339600 6.495409 5.786108 7.328267 2.455257 3.858340 6.859832 2.825279 1.411810 2.448404 0.000000 5.100390 7.141251 7.319320 5.152723 7.602012 6.589334 8.111703 2.836976 4.340330 7.466806 2.447445 2.449542 1.415230 1.414329 0.000000 3.726423 2.525810 2.099699 2.096002 2.700722 1.104040 3.335994 4.503974 3.291245 4.277586 5.663511 4.901059 6.880390 6.270596 7.141532 0.000000 2.376251 3.717586 2.107905 2.082373 3.365642 1.100617 2.648651 4.050119 2.561108 3.127352 4.945645 4.895428 6.312623 6.274867 6.881461 1.816571 0.000000 4.207428 4.253494 2.108950 4.039371 3.198943 2.832241 1.106783 5.981330 4.558653 2.188802 6.899361 6.668908 8.239948 8.048415 8.749821 3.399179 2.528327 0.000000 5.060672 3.710995 2.072715 4.412975 2.421719 3.464777 1.103672 6.292654 5.088835 2.195113 7.373363 6.654007 8.582569 7.972985 8.850930 4.024138 3.671893 1.789012 0.000000 3.245810 2.461013 2.885753 1.020833 3.064552 2.115157 4.189254 2.647307 2.114756 4.479938 4.020488 2.604473 4.997687 3.951701 4.972574 2.386963 2.974820 4.752919 4.852960 0.000000 3.825988 4.359088 2.817790 3.858518 3.384353 3.694570 2.190524 4.775792 3.902739 1.104003 5.642417 5.212811 6.723903 6.365826 7.044223 4.688945 3.797568 3.106059 2.520620 4.390855 0.000000 2.477335 4.762878 2.797040 3.311065 3.932843 3.029866 2.202283 4.229732 3.052107 1.104110 4.887893 5.107245 6.163904 6.338087 6.796791 4.097679 2.640336 2.572853 3.118157 4.169479 1.791818 0.000000 4.261251 5.486510 3.460547 4.834346 4.354252 4.264724 2.175635 5.910581 4.792129 1.105061 6.581645 6.630545 7.787624 7.827401 8.348882 5.208627 3.950922 2.496306 2.549313 5.578468 1.790999 1.791118 0.000000 2.502230 6.794791 5.975294 3.997927 6.847511 5.030407 6.402264 2.161918 2.650424 5.638247 1.094842 3.431305 2.190710 3.919743 3.449546 5.768034 4.764154 6.693374 7.389091 4.524270 5.690691 4.643309 6.342609 0.000000 4.069108 3.776406 4.458810 2.671740 4.388501 4.003507 5.549249 2.198445 2.833915 5.402046 3.453434 1.096868 3.923936 2.163159 3.433113 4.426699 4.731545 6.316635 6.103638 2.045118 4.941010 5.082834 6.465441 4.346613 0.000000 4.915118 8.363663 8.011712 5.854583 8.623639 7.138089 8.564356 3.445427 4.670696 7.727958 2.174046 3.923198 1.095370 3.441634 2.180529 7.788918 7.091543 9.013657 9.450746 6.026672 7.514680 6.847105 8.448466 2.527791 5.019225 0.000000 5.840251 6.129328 6.915094 5.006217 6.797632 6.416411 7.908897 3.446003 4.746151 7.523727 3.920510 2.174482 3.441858 1.095308 2.179965 6.814891 7.031552 8.698419 8.445732 4.439029 6.933150 7.119995 8.508447 5.014877 2.480965 4.348090 0.000000 6.171190 8.095677 8.376879 6.226096 8.598258 7.669391 9.169214 3.932599 5.435817 8.491804 3.440530 3.441582 2.181952 2.179667 1.095624 8.195403 7.975899 9.829641 9.879960 5.989296 8.018362 7.838690 9.351605 4.359232 4.333116 2.513865 2.511142 0.000000 1.1416918 0.3088217 0.2701689 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= 172 172 172 172 172 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 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 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= 6168 LenP2D= 20585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.02D-03 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -702.231002366712 -701.648402288188 0.582600078524 -701.974293360958 -0.325891072770 -700.514875985721 1.459417375238 -702.475224796160 -1.960348810439 -702.500504081247 -0.025279285087 -702.545387298874 -0.044883217628 -702.547780151717 -0.002392852843 -702.548038133625 -0.000257981908 -702.548067155423 -0.000029021798 -702.548072345994 -0.000005190571 -702.548075494978 -0.000003148984 -702.548078369237 -0.000002874259 -702.548169310172 -0.000090940935 -702.548168966059 0.000000344113 -702.548169539797 -0.000000573738 -702.548169547686 -0.000000007888 -702.548169579414 -0.000000031728 -702.548169580663 -0.000000001249 -702.548169580744 -0.000000000081 -702.548169580784 -0.000000000041 -702.548169580782 0.000000000003 -702.548169581 22 7.005371507498e+02 -3.527077144701e+03 1.180146045530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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. 5.94499898e-01 1.69750419e+00 -4.25012190e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013825383 -0.056578767 -0.027872265 -0.003299380 -0.039705622 0.055676366 0.080464666 0.030593477 -0.068421736 0.003559784 0.007227271 -0.005853818 -0.088285940 -0.000799204 0.007080618 0.024013740 -0.016545611 0.020274630 0.000325681 0.016939425 -0.014005668 -0.033702417 -0.006850565 -0.000666337 0.003921189 0.039954331 0.018846905 -0.006397670 0.004488560 0.002262264 0.020912880 -0.013755914 0.002947245 0.007922771 0.026647684 0.003711671 0.009420751 -0.007235719 0.001156956 0.000684351 0.013912868 0.000730685 0.011074130 0.007113961 0.003243172 -0.011668132 -0.004700579 0.002747538 -0.003693667 0.001756976 -0.007493131 0.006962440 -0.006402297 0.000166664 -0.006254426 -0.005720596 -0.001014745 0.001278236 0.001947943 0.005616950 -0.004852145 -0.000518720 0.003655495 0.003817997 0.001555502 0.004257573 -0.001423259 0.004116220 -0.005136092 -0.005312981 -0.005063850 -0.002465689 -0.007057954 0.001017195 -0.002369918 0.005338290 -0.003287206 0.001095418 0.000478062 0.006619074 0.000359200 0.005598385 0.003274165 0.001470050 0.088285940 0.020873070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -702.626320903351 -702.626335447366 -0.000014544015 -702.626328098167 0.000007349198 -702.626335961156 -0.000007862988 -702.626336257054 -0.000000295898 -702.626336268414 -0.000000011361 -702.626336269649 -0.000000001235 -702.626336270032 -0.000000000383 -702.626336270059 -0.000000000027 -702.626336270070 -0.000000000010 -702.626336270 10 6.993091557316e+02 -3.546879477166e+03 1.191103981962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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. (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 -18.778209 -18.743279 -14.113230 -14.074434 -14.038867 -10.013676 -9.986487 -9.952955 -9.932061 -9.926689 -9.922663 -9.921865 -9.919479 -9.917554 -9.893951 -1.041449 -0.956924 -0.890186 -0.849010 -0.791415 -0.712576 -0.707728 -0.689761 -0.679679 -0.608370 -0.583925 -0.560676 -0.545132 -0.535240 -0.501207 -0.470370 -0.456056 -0.450971 -0.439161 -0.417035 -0.410102 -0.397666 -0.393795 -0.388031 -0.382270 -0.371877 -0.362303 -0.353480 -0.341068 -0.332830 -0.324218 -0.318302 -0.316679 -0.312297 -0.244911 -0.242548 -0.237864 -0.234916 -0.216659 -0.190173 -0.097501 -0.082059 -0.051600 0.000314 0.054831 0.079273 0.082106 0.092613 0.097060 0.097742 0.103214 0.107573 0.120373 0.128637 0.132490 0.142577 0.153487 0.155652 0.165761 0.174410 0.181784 0.185542 0.196078 0.198804 0.204305 0.212534 0.228083 0.236050 0.251065 0.255108 0.257434 0.269968 0.273197 0.280321 0.292069 0.311269 0.321159 0.325587 0.330494 0.341047 0.346632 0.358137 0.366095 0.371001 0.372394 0.383653 0.388234 0.393956 0.402902 0.411746 0.415879 0.439471 0.443557 0.450466 0.462937 0.464078 0.481769 0.500571 0.505512 0.530862 0.549973 0.570667 0.588684 0.603266 0.613264 0.637697 0.654762 0.667124 0.686413 0.693697 0.709213 0.714815 0.755532 0.769468 0.802909 0.813437 0.844528 0.875931 0.893968 0.903511 0.907013 0.918214 0.955685 0.963893 0.973960 0.985878 0.994429 1.035006 1.063512 1.076207 1.084128 1.101587 1.122616 1.132918 1.139824 1.173183 1.207645 1.246192 1.257006 1.311428 1.332836 1.366713 1.468470 1.477852 1.631963 1.718098 22.266045 22.472362 22.487331 22.535458 22.541387 22.578297 22.622118 22.651336 22.666791 22.761636 31.287671 31.434489 31.496892 41.475679 41.567300 29.117729 29.117586 22.049725 22.045259 22.044767 15.957101 15.958728 15.958946 15.953969 15.954868 15.956147 15.955851 15.955796 15.954585 15.956762 2.396670 2.419467 2.218274 2.177554 1.509511 1.591152 1.739370 1.621552 1.784550 1.723588 1.613671 1.473390 1.530669 1.625977 1.229719 1.276439 1.923050 1.422224 1.556091 1.394040 1.269982 1.377743 1.594177 1.207997 1.342071 1.287866 1.821931 1.714584 1.195244 1.229642 1.489772 1.400047 1.679477 1.428024 1.737707 1.290979 1.576602 2.019947 2.333225 2.492782 2.474535 1.707859 1.386347 1.890003 1.422033 1.664210 1.679056 1.549059 1.140753 1.740048 1.476825 1.845555 1.194391 1.301444 1.294824 1.274117 1.477247 1.323524 1.293982 1.316383 2.040751 1.628606 1.364973 1.586621 1.380507 1.252523 1.725934 1.417446 1.527065 1.400253 1.611401 1.356264 1.745783 1.574366 1.671533 1.313801 1.509773 1.518190 1.889253 1.786367 2.037444 1.810440 2.292893 2.123949 2.164768 1.794623 1.863189 1.719112 1.950364 2.137499 2.396539 2.185031 1.923304 2.041120 1.999890 2.277051 1.712998 1.990758 1.941335 2.523961 2.360811 2.113363 2.068581 2.148306 3.318505 2.128325 2.181549 2.420314 2.345053 2.525770 2.415390 2.609990 2.736063 2.382763 2.664691 2.499884 2.754134 2.689657 2.903513 2.852612 2.894574 2.850696 2.858620 2.927368 2.792350 2.820275 2.933575 3.069876 2.709906 2.644021 2.775517 2.659695 2.834815 2.748427 2.712466 2.629603 3.159620 2.899125 2.708206 2.780398 2.776152 3.897573 3.118400 3.723211 4.746549 5.176361 57.411248 57.404897 57.407663 57.400646 57.405843 57.400759 57.381713 57.390209 57.396036 57.381082 80.095059 80.058561 80.071646 105.849007 105.843716 6.993091557316D+02 PT4833.100S Sat Sep 2 16:38:45 2017 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 N N N C C C C C C C C C C H H H H H H H H H H H H H -0.244792 -0.188511 -0.059620 -0.393363 0.039223 -0.360060 -0.377284 0.298199 0.167528 -0.667630 -0.366162 -0.387679 -0.225126 -0.246244 -0.232843 0.271763 0.264524 0.227762 0.250127 0.334398 0.238567 0.219452 0.220366 0.276456 0.228165 0.239130 0.235059 0.238594 0.00000 -10.01368 -9.98649 -9.95296 -9.93206 -9.92669 -9.92266 -9.92186 -9.91948 -9.91755 -9.89395 -1.04145 -0.95692 -0.89019 -0.84901 -0.79142 -0.71258 -0.70773 -0.68976 -0.67968 -0.60837 -0.58392 -0.56068 -0.54513 -0.53524 -0.50121 -0.47037 -0.45606 -0.45097 -0.43916 -0.41704 -0.41010 -0.39767 -0.39379 -0.38803 -0.38227 -0.37188 -0.36230 -0.35348 -0.34107 -0.33283 -0.32422 -0.31830 -0.31668 -0.31230 -0.24491 -0.24255 -0.23786 -0.23492 -0.21666 -0.19017 -0.09750 -0.08206 -0.05160 0.00031 0.05483 0.07927 0.08211 0.09261 0.09706 0.09774 0.10321 0.10757 0.12037 0.12864 0.13249 0.14258 0.15349 0.15565 0.16576 0.17441 0.18178 0.18554 0.19608 0.19880 0.20431 0.21253 0.22808 0.23605 0.25107 0.25511 0.25743 0.26997 0.27320 0.28032 0.29207 0.31127 0.32116 0.32559 0.33049 0.34105 0.34663 0.35814 0.36609 0.37100 0.37239 0.38365 0.38823 0.39396 0.40290 0.41175 0.41588 0.43947 0.44356 0.45047 0.46294 0.46408 0.48177 0.50057 0.50551 0.53086 0.54997 0.57067 0.58868 0.60327 0.61326 0.63770 0.65476 0.66712 0.68641 0.69370 0.70921 0.71482 0.75553 0.76947 0.80291 0.81344 0.84453 0.87593 0.89397 0.90351 0.90701 0.91821 0.95568 0.96389 0.97396 0.98588 0.99443 1.03501 1.06351 1.07621 1.08413 1.10159 1.12262 1.13292 1.13982 1.17318 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13251 0.85920 0.96889 0.87130 1.27481 1.06387 1.04023 0.45570 0.39581 0.24148 1.13270 0.85898 0.98398 0.93283 1.09372 1.13098 1.08000 0.36956 0.39174 0.32384 1.15946 0.83079 0.85513 0.65938 1.04342 1.02476 0.93329 0.25731 0.23655 0.02919 1.15914 0.83114 0.82295 0.70952 0.96377 1.15850 0.99727 0.12355 0.45060 0.14424 1.16050 0.82961 0.96194 0.84549 0.93356 0.93465 0.81480 0.21362 0.22493 0.02805 1.17429 0.81430 0.73733 0.65696 0.76219 0.85160 1.01370 0.04007 0.11874 0.26668 1.17433 0.81431 0.73949 0.61156 0.89362 0.92017 0.81849 0.13245 0.15440 0.07791 1.17436 0.81392 0.75446 0.46185 0.89343 0.81033 0.90138 -0.06817 0.15406 -0.17408 1.17454 0.81399 0.79185 0.24291 0.88573 0.75240 0.84874 0.07410 0.16351 0.04922 1.17423 0.81439 0.72503 0.69240 0.91096 0.90577 0.90021 0.17298 0.18564 0.17288 1.17441 0.81402 0.75581 0.56271 0.90648 0.77272 0.92499 0.03357 0.21669 0.18780 1.17439 0.81404 0.75147 0.56168 0.92767 0.78943 0.89280 0.14339 0.19586 0.09626 1.17442 0.81415 0.75631 0.52522 0.92678 0.77853 0.89994 0.09316 0.19096 0.06035 1.17441 0.81414 0.75592 0.52384 0.90307 0.78848 0.91309 -0.01486 0.22224 0.15779 1.17444 0.81416 0.75918 0.52501 0.92973 0.77485 0.89050 0.12956 0.20716 0.01981 0.50809 0.21174 0.50545 0.22928 0.51267 0.26684 0.50992 0.24815 0.48839 0.16934 0.50883 0.26711 0.50573 0.21982 0.50822 0.27470 0.50980 0.21556 0.51666 0.26129 0.51523 0.25112 0.51524 0.25155 0.51522 0.25062 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 N N N C C C C C C C C C C H H H H H H H H H H H H H -0.303782 -0.298348 -0.029283 -0.360676 0.052839 -0.435873 -0.336712 0.278458 0.203004 -0.654476 -0.349203 -0.346989 -0.219833 -0.238146 -0.224412 0.280178 0.265267 0.220489 0.241928 0.342265 0.224055 0.274455 0.217076 0.274644 0.222045 0.233655 0.233211 0.234164 0.00000 4.14868837e-01 -2.27158489e-02 -3.52325931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0545 -0.0577 -0.8955 1.3846 -75.5262 -87.9527 -95.3136 5.8540 14.3288 -1.0776 10.7379 -1.6885 -9.0494 5.8540 14.3288 -1.0776 63.7506 -82.0261 -21.3993 -4.7038 -16.6820 -54.9509 34.9990 -18.8457 -1.8161 19.2066 -3709.8564 -443.3876 -990.3833 16.6079 52.3936 -98.6205 -24.9511 -3.8853 -20.9215 -747.8349 -844.2695 -220.6179 -1.1788 -10.5701 -7.0200 0 -702.6263363 5.346E-9 4.238E-5 7.9833833,-1.2553555,-6.7280278,4.352307,10.6530965,-0.8012013 C01 [X(C10H13N3O2)] 0.4148688 -0.0227158 -0.3523259 @ 0.000004184 0.000001287 0.000052118 -0.000076947 0.000016380 -0.000075181 0.000025223 -0.000091715 -0.000205189 0.000037314 0.000034332 -0.000018834 0.000047254 0.000030772 0.000244309 -0.000008023 0.000038295 -0.000071797 -0.000036283 -0.000035423 0.000031666 0.000010808 0.000017809 0.000023718 -0.000009087 -0.000008184 -0.000013640 0.000012518 0.000007610 0.000004798 0.000004642 0.000011406 0.000000614 -0.000012036 -0.000018722 -0.000031660 -0.000006259 0.000007840 0.000003973 0.000005412 0.000004300 0.000006799 -0.000004071 0.000011331 0.000008957 -0.000003357 -0.000003441 0.000005319 -0.000026878 -0.000038240 0.000015026 0.000032590 -0.000008981 -0.000019432 -0.000002042 -0.000005074 0.000012481 0.000003296 -0.000006880 -0.000000695 0.000003810 -0.000000315 -0.000015254 -0.000003391 -0.000000379 -0.000000830 0.000001059 0.000001213 0.000007677 0.000001296 0.000012248 0.000005949 0.000012746 0.000001803 0.000009667 -0.000000991 0.000012587 0.000008008 -0.000005654 0.000000975 0.000003328 -0.000007134 0.000007166 0.000008105 194.12589999999994 AuxInfo=1/0/N:10,7,15,13,14,11,12,6,8,9,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.2,14.1,15.1/rA:28O1O1NNN2CCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s3;;s1s4s8;s7;s8;s8;s11;s12;s13s14;s6;s6;s7;s7;s4;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000151574 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 0 1 AuxInfo=1/0/N:10,7,15,13,14,11,12,6,8,9,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.2,14.1,15.1/rA:28O1O1NNN2CCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s3;;s1s4s8;s7;s8;s8;s11;s12;s13s14;s6;s6;s7;s7;s4;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14231.inp" -scrdir="/scratch/" chk=000151574-Freq.chk nprocshared=8 mem=21GB #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 000151574 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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| 0.000202 0.000045 0.091020 0.032625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.061292e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.8400078400 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 0 194.12589999999994 AuxInfo=1/0/N:10,7,15,13,14,11,12,6,8,9,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.2,14.1,15.1/rA:28O1O1NNN2CCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s3;;s1s4s8;s7;s8;s8;s11;s12;s13s14;s6;s6;s7;s7;s4;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.015494 0.000000 3.694216 2.237954 0.000000 2.322380 2.886744 2.463497 0.000000 4.792677 1.298236 1.375256 3.096399 0.000000 2.824658 2.644868 1.490807 1.455820 2.483474 0.000000 4.012239 3.587677 1.479983 3.582631 2.433538 2.611511 0.000000 2.434537 4.947538 4.663012 2.464222 5.210308 3.832736 5.444866 0.000000 1.274424 4.190840 3.421024 1.389911 4.237028 2.487848 4.146409 1.504793 0.000000 3.479083 4.496885 2.521691 3.766359 3.455680 3.287452 1.542542 4.957536 3.821023 0.000000 2.859370 6.346696 5.861524 3.719576 6.540374 4.969887 6.461758 1.418603 2.496958 5.765130 0.000000 3.713167 4.693036 5.014226 2.937759 5.188502 4.378449 5.975147 1.420454 2.575626 5.615885 2.450189 0.000000 4.262934 7.312705 7.085048 4.901148 7.617790 6.243911 7.730121 2.454472 3.805717 6.983738 1.409806 2.827830 0.000000 4.876809 5.936778 6.402787 4.339601 6.495409 5.786108 7.328267 2.455257 3.858340 6.859832 2.825278 1.411810 2.448404 0.000000 5.100390 7.141251 7.319319 5.152722 7.602012 6.589334 8.111703 2.836975 4.340330 7.466805 2.447445 2.449542 1.415230 1.414328 0.000000 3.726422 2.525810 2.099699 2.096002 2.700722 1.104040 3.335994 4.503974 3.291244 4.277586 5.663510 4.901059 6.880390 6.270596 7.141532 0.000000 2.376251 3.717587 2.107905 2.082373 3.365643 1.100618 2.648651 4.050120 2.561109 3.127351 4.945645 4.895429 6.312624 6.274868 6.881462 1.816572 0.000000 4.207427 4.253494 2.108950 4.039371 3.198943 2.832240 1.106783 5.981330 4.558653 2.188802 6.899361 6.668907 8.239948 8.048415 8.749820 3.399178 2.528327 0.000000 5.060672 3.710995 2.072715 4.412974 2.421719 3.464777 1.103672 6.292654 5.088835 2.195113 7.373363 6.654007 8.582568 7.972985 8.850929 4.024138 3.671893 1.789012 0.000000 3.245810 2.461013 2.885753 1.020834 3.064553 2.115158 4.189255 2.647307 2.114756 4.479939 4.020487 2.604473 4.997687 3.951701 4.972574 2.386963 2.974821 4.752919 4.852960 0.000000 3.825988 4.359089 2.817790 3.858517 3.384352 3.694569 2.190524 4.775792 3.902739 1.104003 5.642417 5.212811 6.723903 6.365825 7.044222 4.688946 3.797568 3.106060 2.520620 4.390855 0.000000 2.477334 4.762879 2.797040 3.311065 3.932843 3.029866 2.202283 4.229732 3.052107 1.104110 4.887892 5.107245 6.163903 6.338087 6.796791 4.097679 2.640336 2.572853 3.118157 4.169479 1.791818 0.000000 4.261251 5.486510 3.460547 4.834346 4.354252 4.264723 2.175635 5.910582 4.792128 1.105060 6.581645 6.630545 7.787624 7.827401 8.348882 5.208627 3.950922 2.496305 2.549313 5.578469 1.791000 1.791118 0.000000 2.502231 6.794792 5.975295 3.997927 6.847511 5.030407 6.402265 2.161918 2.650425 5.638247 1.094842 3.431305 2.190710 3.919742 3.449545 5.768033 4.764154 6.693374 7.389091 4.524270 5.690691 4.643309 6.342609 0.000000 4.069108 3.776406 4.458810 2.671740 4.388501 4.003507 5.549249 2.198445 2.833915 5.402046 3.453434 1.096869 3.923936 2.163159 3.433113 4.426698 4.731546 6.316635 6.103638 2.045118 4.941010 5.082834 6.465442 4.346613 0.000000 4.915118 8.363663 8.011712 5.854583 8.623638 7.138089 8.564356 3.445427 4.670696 7.727957 2.174046 3.923198 1.095370 3.441634 2.180529 7.788918 7.091543 9.013656 9.450745 6.026672 7.514679 6.847104 8.448466 2.527790 5.019225 0.000000 5.840251 6.129328 6.915094 5.006217 6.797632 6.416410 7.908897 3.446002 4.746151 7.523726 3.920509 2.174481 3.441858 1.095308 2.179965 6.814890 7.031553 8.698418 8.445731 4.439029 6.933149 7.119994 8.508446 5.014876 2.480964 4.348090 0.000000 6.171190 8.095677 8.376878 6.226096 8.598257 7.669391 9.169214 3.932598 5.435816 8.491803 3.440530 3.441581 2.181951 2.179666 1.095624 8.195402 7.975899 9.829640 9.879959 5.989296 8.018361 7.838689 9.351604 4.359231 4.333116 2.513865 2.511142 0.000000 C10H13N3O2 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 0 194.12589999999994 AuxInfo=1/0/N:10,7,15,13,14,11,12,6,8,9,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.2,14.1,15.1/rA:28O1O1NNN2CCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s3;;s1s4s8;s7;s8;s8;s11;s12;s13s14;s6;s6;s7;s7;s4;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1416918 0.3088217 0.2701689 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= 6168 LenP2D= 20585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.02D-03 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -702.306462097465 -701.871578568786 0.434883528680 -702.269351100247 -0.397772531461 -702.334471388213 -0.065120287966 -702.611287307409 -0.276815919196 -702.618264820819 -0.006977513410 -702.625636723927 -0.007371903108 -702.626208705188 -0.000571981261 -702.626261815829 -0.000053110640 -702.626271419639 -0.000009603810 -702.626276951664 -0.000005532025 -702.626275029138 0.000001922525 -702.626277490967 -0.000002461828 -702.626277453951 0.000000037016 -702.626277526849 -0.000000072898 -702.626277557453 -0.000000030604 -702.626277559400 -0.000000001947 -702.626277559412 -0.000000000012 -702.626277559437 -0.000000000025 -702.626277559 19 6.993094936047e+02 -3.546880058307e+03 1.191104279303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200494. IVT= 114290 IEndB= 114290 NGot= 2818572288 MDV= 2697144323 LenX= 2697144323 LenY= 2697112906 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094559. 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= 3.90D+02 8.31D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 2.45D+02 2.65D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 9.75D-01 1.08D-01. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 5.56D-04 2.81D-03. 55 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 6.08D-08 2.77D-05. 9 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 6.66D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 1.13D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 402 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.427 -1.343 146.089 -8.461 9.497 83.398 288.765 -5.549 355.070 -19.112 33.577 135.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1022.400S Sat Sep 2 16:41:01 2017 -18.77820 -18.74328 -14.11321 -14.07440 -14.03888 -10.01368 -9.98648 -9.95295 -9.93205 -9.92668 -9.92266 -9.92186 -9.91947 -9.91755 -9.89395 -1.04144 -0.95693 -0.89018 -0.84901 -0.79141 -0.71257 -0.70772 -0.68976 -0.67968 -0.60837 -0.58392 -0.56067 -0.54513 -0.53524 -0.50120 -0.47037 -0.45605 -0.45097 -0.43916 -0.41703 -0.41010 -0.39766 -0.39379 -0.38803 -0.38227 -0.37188 -0.36230 -0.35348 -0.34107 -0.33283 -0.32422 -0.31830 -0.31668 -0.31230 -0.24491 -0.24254 -0.23786 -0.23491 -0.21666 -0.19017 -0.09749 -0.08206 -0.05160 0.00032 0.05483 0.07927 0.08212 0.09261 0.09706 0.09775 0.10323 0.10759 0.12038 0.12865 0.13250 0.14259 0.15349 0.15566 0.16577 0.17442 0.18179 0.18555 0.19608 0.19882 0.20432 0.21254 0.22812 0.23606 0.25109 0.25510 0.25744 0.26998 0.27320 0.28032 0.29206 0.31129 0.32117 0.32559 0.33051 0.34104 0.34664 0.35815 0.36609 0.37101 0.37238 0.38364 0.38827 0.39397 0.40291 0.41174 0.41590 0.43948 0.44357 0.45047 0.46293 0.46408 0.48177 0.50055 0.50551 0.53086 0.54998 0.57068 0.58869 0.60326 0.61325 0.63772 0.65479 0.66712 0.68643 0.69372 0.70924 0.71482 0.75553 0.76944 0.80295 0.81341 0.84455 0.87592 0.89398 0.90351 0.90701 0.91820 0.95569 0.96389 0.97398 0.98588 0.99442 1.03507 1.06351 1.07621 1.08413 1.10159 1.12260 1.13292 1.13982 1.17318 1.20764 1.24619 1.25701 1.31144 1.33282 1.36671 1.46847 1.47785 1.63200 1.71810 22.26605 22.47236 22.48733 22.53546 22.54139 22.57830 22.62212 22.65134 22.66680 22.76164 31.28769 31.43451 31.49689 41.47569 41.56729 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 N N N C C C C C C C C C C H H H H H H H H H H H H H -0.303755 -0.298366 -0.029155 -0.360697 0.052812 -0.435848 -0.336752 0.278681 0.202906 -0.654406 -0.349196 -0.347169 -0.219855 -0.238190 -0.224393 0.280156 0.265271 0.220478 0.241935 0.342277 0.224027 0.274440 0.217059 0.274635 0.222086 0.233662 0.233216 0.234145 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 N N N C C C C C C C C C C -0.303755 -0.298366 -0.029155 -0.018420 0.052812 0.109579 0.125661 0.278681 0.202906 0.061120 -0.074562 -0.125084 0.013807 -0.004975 0.009752 0.00000 -3.95093135e-01 -3.74396505e-01 -2.28658277e-02 1.79427029e+02 -1.34302641e+00 1.46088987e+02 -8.46064290e+00 9.49718214e+00 8.33976687e+01 -11.5447 -10.9832 -0.0003 -0.0001 0.0004 0.8968 24.3264 38.3443 40.7985 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 24.1398 38.2518 40.7299 75.0389 88.0420 119.7447 154.8696 179.1297 225.6790 254.5030 302.3984 336.2702 345.9138 357.5656 397.4363 402.9681 425.5140 479.0204 541.7976 613.6072 617.2977 646.3947 660.9282 689.0467 702.5862 783.8566 794.1700 797.6764 833.9905 855.5568 937.2396 948.0459 986.3665 988.1585 990.2249 1007.1497 1009.2062 1029.6442 1045.0309 1085.3923 1089.3608 1142.1986 1174.1202 1180.0852 1192.7503 1199.7809 1260.9722 1291.4286 1317.6233 1319.8655 1330.1190 1346.1316 1385.5385 1387.1522 1400.3340 1426.6988 1434.2708 1460.4414 1467.3822 1474.1887 1493.9270 1495.8609 1567.0328 1603.2230 1611.4559 2987.5038 2998.8384 3029.9861 3071.5781 3089.0289 3100.2664 3116.2715 3121.0836 3133.4878 3146.7972 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