Gaussian 09 GINC-KIMIK2031 CBGUSER 000097035 EM64L-G09RevD.01 21-Jun-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 198.15589999999992 0 1 AuxInfo=1/0/N:16,14,15,10,13,8,11,12,9,3,4,7,5,6,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s4;s5;s8;s7;s7;s9s10;s11;s12;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26044.inp" -scrdir="/scratch/" chk=000097035.chk nprocshared=4 mem=7GB #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 000097035 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 2 2 2 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 6 3 6 7 4 17 18 5 8 6 9 11 12 10 19 13 20 13 21 14 22 15 23 24 16 25 16 26 27 1.2181 1.4648 1.4044 1.3898 1.4891 1.0945 1.0945 1.3902 1.3825 1.467 1.3824 1.3975 1.3975 1.3985 1.0845 1.3956 1.0838 1.4063 1.0868 1.395 1.079 1.3949 1.0862 1.0867 1.3948 1.0862 1.3949 1.0862 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|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 A47 A48 3 3 6 2 2 2 4 4 17 3 3 5 4 4 6 1 1 2 2 2 11 4 4 10 5 5 13 8 8 13 7 7 14 7 7 15 9 9 10 11 11 16 12 12 16 14 14 15 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 7 4 17 18 17 18 18 5 8 8 6 9 9 2 5 5 11 12 12 10 19 19 13 20 20 13 21 21 14 22 22 15 23 23 10 24 24 16 25 25 16 26 26 15 27 27 111.5618 124.223 124.2152 102.9518 109.7017 109.6943 111.0386 111.048 112.0247 110.323 129.2387 120.4383 108.4965 122.5764 128.9271 129.4031 123.9301 106.6668 120.2044 120.1789 119.6167 118.1767 121.2484 120.575 117.3008 121.8609 120.8383 120.8213 119.6732 119.5055 120.1976 125.5012 114.3012 120.1898 122.0527 117.7575 120.6865 119.7771 119.5363 119.9932 120.1146 119.8922 120.0041 120.0284 119.9676 119.9986 120.0021 119.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 6 7 7 7 3 3 7 7 3 3 6 6 2 2 17 17 18 18 3 3 8 8 3 3 5 5 4 4 9 9 4 4 6 6 2 2 12 12 2 2 11 11 4 4 19 19 5 5 20 20 8 8 21 21 7 7 22 22 7 7 23 23 11 11 25 25 12 12 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 3 3 3 3 6 6 6 6 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 17 18 4 17 18 1 5 1 5 11 12 11 12 5 8 5 8 5 8 6 9 6 9 10 19 10 19 1 2 1 2 13 20 13 20 14 22 14 22 15 23 15 23 13 21 13 21 10 24 10 24 9 24 9 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 -0.016 -118.286 118.2615 179.9866 61.7166 -61.7359 179.9158 -0.0046 -0.0868 179.9929 179.9984 -0.054 0.0013 179.9489 0.032 179.9672 117.3605 -62.7043 -117.2921 62.6431 -0.0362 179.9618 -179.978 0.02 -179.9393 0.0454 -0.0098 179.9749 -179.9006 0.0252 0.1016 -179.9726 -0.0192 179.9993 179.9783 -0.0032 179.9524 -0.0725 0.0045 179.9796 -179.9477 0.0462 0.0003 179.9942 0.0003 179.9978 -179.9845 0.013 0.0093 -179.9976 179.991 -0.0159 -0.0002 -179.9933 -179.9977 0.0092 -0.0046 179.9926 -179.9824 0.0148 -0.0049 179.9952 -179.999 0.001 0.0 -179.9919 -179.9972 0.0109 0.0047 179.9967 -179.9953 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6402 LenP2D= 21849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.99D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01002 0.01327 0.01433 0.01662 0.01698 0.01827 0.01949 0.02031 0.02050 0.02088 0.02096 0.02126 0.02137 0.02140 0.02149 0.02156 0.02156 0.02156 0.02157 0.02220 0.02232 0.02242 0.05227 0.07022 0.08689 0.09551 0.13554 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16026 0.16042 0.21959 0.22000 0.22027 0.22607 0.23200 0.23980 0.24485 0.24790 0.25000 0.25010 0.32186 0.34105 0.34283 0.34300 0.35171 0.35179 0.35193 0.35227 0.35257 0.35295 0.35461 0.35521 0.35617 0.36018 0.39673 0.41469 0.42186 0.42482 0.42916 0.45112 0.45375 0.46096 0.46134 0.46388 0.46870 0.47333 0.47783 0.49051 0.61308 0.90635 RFO step: Lambda=-2.39723516D-05 EMin= 1.00237877D-02 1 2 3 0.00194632 0.00000175 0.00000000 0.00000094 0.00000016 0.00000016 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 R29 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 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.38761 2.80971 2.69506 2.69413 2.86633 2.09364 2.09365 2.66734 2.65741 2.81974 2.66230 2.69172 2.69265 2.67989 2.07131 2.67184 2.06946 2.68333 2.07099 2.66551 2.06305 2.66379 2.06842 2.07037 2.67236 2.07142 2.67153 2.07129 2.06982 1.95302 2.11166 2.21850 1.80558 1.93108 1.93111 1.95696 1.95690 1.88248 1.90389 2.27266 2.10664 1.91689 2.12519 2.24110 2.21387 2.22392 1.84539 2.12190 2.08589 2.07540 2.06020 2.12051 2.10248 2.05675 2.09764 2.12880 2.11351 2.08617 2.08350 2.09106 2.08272 2.10941 2.10319 2.10687 2.07312 2.10408 2.09328 2.08582 2.11686 2.07118 2.09515 2.10535 2.07981 2.09802 2.07451 2.10513 2.10354 0.00002 -2.09893 2.09893 -3.14142 1.04280 -1.04252 -3.14101 0.00022 0.00043 -3.14152 3.14147 0.00021 0.00004 -3.14122 -0.00028 -3.14147 2.08095 -1.06024 -2.08152 1.06048 0.00043 -3.14138 -3.14152 -0.00014 3.14124 -0.00017 0.00009 -3.14132 3.14082 -0.00041 -0.00053 3.14142 0.00010 -3.14152 3.14144 -0.00019 -3.14131 0.00047 -0.00004 -3.14145 3.14127 -0.00021 0.00000 -3.14148 -0.00002 -3.14157 3.14140 -0.00015 -0.00002 -3.14156 -3.14159 0.00006 -0.00002 3.14152 3.14153 -0.00012 0.00004 -3.14153 3.14144 -0.00013 0.00005 -3.14154 3.14153 -0.00006 0.00001 3.14158 3.14158 -0.00003 -0.00005 3.14156 3.14154 -0.00004 -0.00002 -0.00064 -0.00124 -0.00060 -0.00079 -0.00009 -0.00009 -0.00036 -0.00033 -0.00114 -0.00045 0.00009 -0.00071 -0.00045 -0.00024 -0.00033 -0.00026 -0.00024 -0.00014 -0.00063 -0.00023 0.00007 -0.00027 -0.00018 -0.00025 -0.00019 -0.00068 -0.00015 -0.00017 -0.00031 0.00059 -0.00028 0.00023 -0.00007 -0.00007 -0.00014 -0.00013 0.00017 -0.00026 0.00030 -0.00004 -0.00013 0.00001 0.00012 -0.00004 -0.00043 0.00047 -0.00039 0.00016 0.00023 0.00009 -0.00001 -0.00008 0.00003 -0.00014 0.00011 -0.00009 0.00002 0.00007 -0.00008 -0.00004 0.00012 -0.00022 0.00014 0.00008 0.00000 0.00007 -0.00007 -0.00016 0.00028 -0.00012 -0.00005 0.00021 -0.00016 0.00028 -0.00011 -0.00017 0.00000 0.00007 -0.00006 -0.00001 0.00006 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00017 -0.00003 -0.00005 -0.00012 -0.00002 -0.00002 -0.00011 -0.00013 -0.00026 -0.00008 0.00003 -0.00019 -0.00010 -0.00005 -0.00013 -0.00004 -0.00009 -0.00003 -0.00015 -0.00008 -0.00011 0.00002 -0.00004 -0.00011 -0.00002 -0.00009 -0.00003 -0.00005 -0.00006 -0.00044 0.00050 0.00001 -0.00001 -0.00001 0.00011 0.00012 -0.00020 0.00001 0.00002 -0.00004 -0.00002 0.00004 -0.00002 0.00018 -0.00024 0.00006 0.00042 -0.00050 0.00008 0.00000 -0.00002 0.00001 -0.00002 -0.00005 0.00007 0.00002 -0.00003 0.00001 -0.00005 -0.00017 0.00022 -0.00007 -0.00005 0.00012 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00013 0.00013 0.00000 -0.00013 0.00013 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00006 -0.00006 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 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 0.00010 -0.00169 -0.00271 -0.00107 -0.00218 -0.00020 -0.00020 -0.00063 -0.00055 -0.00306 -0.00084 0.00041 -0.00142 -0.00087 -0.00061 -0.00058 -0.00069 -0.00046 -0.00035 -0.00123 -0.00063 0.00029 -0.00073 -0.00046 -0.00045 -0.00049 -0.00144 -0.00037 -0.00043 -0.00148 0.00205 -0.00057 0.00120 -0.00025 -0.00028 -0.00110 -0.00097 0.00133 -0.00092 0.00115 -0.00023 -0.00040 -0.00007 0.00048 0.00000 -0.00160 0.00160 -0.00120 0.00027 0.00093 0.00047 0.00000 -0.00047 0.00019 -0.00098 0.00079 -0.00039 0.00007 0.00032 -0.00031 -0.00063 0.00094 -0.00082 0.00049 0.00033 0.00003 0.00044 -0.00047 -0.00069 0.00159 -0.00090 -0.00021 0.00130 -0.00108 0.00110 -0.00032 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0.00045 0.00018 -0.00184 0.00166 -0.00078 -0.00023 0.00101 0.00048 -0.00002 -0.00046 0.00017 -0.00103 0.00086 -0.00037 0.00004 0.00033 -0.00036 -0.00080 0.00116 -0.00089 0.00044 0.00045 0.00001 0.00044 -0.00045 -0.00071 0.00158 -0.00088 -0.00019 0.00125 -0.00106 0.00114 -0.00034 -0.00080 -0.00013 0.00047 -0.00059 -0.00029 0.00030 -0.00075 -0.00081 -0.00008 -0.00063 0.00010 0.00017 -0.00026 -0.00003 -0.00045 0.00030 -0.00004 0.00022 -0.00012 0.00035 0.00001 -0.00037 -0.00011 -0.00007 0.00019 0.00028 0.00007 -0.00010 -0.00031 0.00101 0.00028 0.00073 0.00000 -0.00016 -0.00013 0.00015 0.00018 -0.00033 -0.00057 0.00009 -0.00015 0.00039 0.00020 -0.00002 -0.00022 -0.00002 -0.00005 0.00018 0.00016 0.00003 -0.00001 0.00000 -0.00004 0.00006 0.00010 0.00009 0.00013 -0.00005 -0.00011 0.00019 0.00014 -0.00009 -0.00007 0.00010 0.00012 -0.00006 -0.00001 0.00000 0.00005 0.00013 0.00008 0.00011 0.00006 2.38768 2.80786 2.69232 2.69300 2.86404 2.09342 2.09342 2.66660 2.65674 2.81643 2.66138 2.69215 2.69104 2.67892 2.07065 2.67113 2.06873 2.68278 2.07061 2.66414 2.06234 2.66397 2.06770 2.06987 2.67179 2.07090 2.67001 2.07089 2.06935 1.95148 2.11328 2.21843 1.80679 1.93082 1.93082 1.95598 1.95604 1.88361 1.90299 2.27383 2.10637 1.91647 2.12517 2.24155 2.21405 2.22208 1.84705 2.12112 2.08566 2.07641 2.06068 2.12049 2.10202 2.05692 2.09661 2.12966 2.11315 2.08621 2.08383 2.09070 2.08192 2.11057 2.10231 2.10731 2.07357 2.10409 2.09373 2.08536 2.11615 2.07277 2.09427 2.10516 2.08107 2.09696 2.07565 2.10479 2.10275 -0.00010 -2.09846 2.09834 3.14147 1.04310 -1.04328 3.14137 0.00014 -0.00020 -3.14143 -3.14155 -0.00005 0.00002 3.14151 0.00002 -3.14151 2.08117 -1.06036 -2.08116 1.06049 0.00006 -3.14149 -3.14158 0.00005 3.14152 -0.00011 0.00000 3.14155 -3.14135 -0.00013 0.00020 3.14142 -0.00005 3.14154 3.14159 0.00000 3.14155 -0.00010 0.00005 3.14159 -3.14152 -0.00001 -0.00002 3.14149 -0.00004 3.14157 3.14159 0.00001 0.00001 -3.14157 -3.14158 0.00002 0.00004 -3.14157 -3.14157 0.00001 -0.00001 3.14154 -3.14155 0.00001 -0.00004 3.14157 -3.14156 0.00005 -0.00005 3.14157 3.14158 0.00001 0.00008 -3.14154 -3.14154 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001241 0.000243 0.008888 0.001947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.229738e-05 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 R29 1 2 2 2 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 6 3 6 7 4 17 18 5 8 6 9 11 12 10 19 13 20 13 21 14 22 15 23 24 16 25 16 26 27 1.2635 1.4868 1.4262 1.4257 1.5168 1.1079 1.1079 1.4115 1.4062 1.4921 1.4088 1.4244 1.4249 1.4181 1.0961 1.4139 1.0951 1.42 1.0959 1.4105 1.0917 1.4096 1.0946 1.0956 1.4142 1.0961 1.4137 1.0961 1.0953 -DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0012|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002 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 A47 A48 3 3 6 2 2 2 4 4 17 3 3 5 4 4 6 1 1 2 2 2 11 4 4 10 5 5 13 8 8 13 7 7 14 7 7 15 9 9 10 11 11 16 12 12 16 14 14 15 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 7 4 17 18 17 18 18 5 8 8 6 9 9 2 5 5 11 12 12 10 19 19 13 20 20 13 21 21 14 22 22 15 23 23 10 24 24 16 25 25 16 26 26 15 27 27 111.8999 120.9893 127.1109 103.4523 110.6429 110.6445 112.1255 112.1222 107.8582 109.0849 130.2136 120.7014 109.8298 121.7646 128.4055 126.8456 127.4213 105.7331 121.5759 119.5125 118.9116 118.0406 121.4964 120.463 117.8429 120.1858 121.9714 121.0954 119.5289 119.3757 119.8089 119.3311 120.86 120.5041 120.7148 118.7811 120.5551 119.9364 119.5086 121.287 118.6699 120.0431 120.6279 119.1646 120.2075 118.8605 120.6153 120.5242 -DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 6 7 7 7 3 3 7 7 3 3 6 6 2 2 17 17 18 18 3 3 8 8 3 3 5 5 4 4 9 9 4 4 6 6 2 2 12 12 2 2 11 11 4 4 19 19 5 5 20 20 8 8 21 21 7 7 22 22 7 7 23 23 11 11 25 25 12 12 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 3 3 3 3 6 6 6 6 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 17 18 4 17 18 1 5 1 5 11 12 11 12 5 8 5 8 5 8 6 9 6 9 10 19 10 19 1 2 1 2 13 20 13 20 14 22 14 22 15 23 15 23 13 21 13 21 10 24 10 24 9 24 9 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 0.0014 -120.26 120.2596 180.0096 59.7483 -59.7322 180.0334 0.0128 0.0245 -179.996 -180.0071 0.0118 0.0025 180.0214 -0.0161 -179.993 119.2295 -60.7474 -119.2621 60.761 0.0248 -179.9876 -179.9957 -0.0081 179.98 -0.01 0.0053 180.0154 -180.044 -0.0234 -0.0306 179.9901 0.006 180.0043 179.9911 -0.0106 180.0163 0.027 -0.0025 180.0082 -180.0183 -0.0118 0.0001 180.0066 -0.0009 180.0015 179.9892 -0.0085 -0.0014 -179.9981 -179.9997 0.0036 -0.0011 -180.0044 -180.0034 -0.0067 0.0022 180.0033 -180.0087 -0.0075 0.0026 180.0029 -180.0038 -0.0035 0.0005 179.9994 179.9994 -0.0018 -0.0029 -180.0018 -180.0032 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:16,14,15,10,13,8,11,12,9,3,4,7,5,6,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s4;s5;s8;s7;s7;s9s10;s11;s12;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372400 0.000000 3.561331 1.464804 0.000000 3.481742 2.311020 1.489091 0.000000 2.372972 2.303571 2.363907 1.390211 0.000000 1.218143 1.404443 2.372804 2.319237 1.467019 0.000000 2.966482 1.389809 2.523321 3.663254 3.649810 2.469646 0.000000 4.729447 3.672623 2.594860 1.382536 2.406558 3.634050 4.991174 0.000000 3.016257 3.655072 3.686706 2.431709 1.382394 2.571315 4.957575 2.835061 0.000000 5.082505 4.635979 3.821300 2.385995 2.747383 4.196050 6.016680 1.398456 2.434865 0.000000 2.776018 2.416388 3.789281 4.696513 4.309160 2.882981 1.397526 6.073370 5.440728 6.930314 0.000000 4.354602 2.416064 2.916169 4.337200 4.694594 3.731039 1.397509 5.509096 6.062970 6.716115 2.415883 0.000000 4.387832 4.629454 4.243640 2.771854 2.372403 3.786760 6.003070 2.439013 1.395557 1.406335 6.664649 6.948904 0.000000 4.091048 3.691037 4.943841 6.000990 5.697349 4.277864 2.420809 7.361915 6.834325 8.284819 1.395007 2.789849 8.057510 0.000000 5.290759 3.690664 4.311074 5.724000 5.994050 4.889589 2.420611 6.903619 7.339244 8.106352 2.789625 1.394906 8.294048 2.415982 0.000000 5.184535 4.185022 5.153090 6.431538 6.413980 5.108622 2.795213 7.719067 7.670653 8.802225 2.415988 2.416114 8.781204 1.394830 1.394925 0.000000 4.223295 2.103473 1.094515 2.141394 3.091893 3.092837 2.846182 2.964027 4.347650 4.241088 4.149307 2.925618 4.796769 5.172067 4.253341 5.214090 0.000000 4.223602 2.103334 1.094453 2.141462 3.091482 3.092550 2.846162 2.963789 4.347001 4.240468 4.149220 2.926472 4.796001 5.172394 4.254455 5.214903 1.815000 0.000000 5.632303 4.221562 2.895883 2.154775 3.396789 4.472694 5.416431 1.084479 3.919532 2.162094 6.631511 5.674834 3.423158 7.834627 7.043139 8.012169 3.032255 3.032137 0.000000 2.872970 4.187646 4.521597 3.418046 2.160446 2.884741 5.354149 3.918906 1.083848 3.420896 5.570423 6.589569 2.161723 6.931714 7.774324 7.921707 5.196113 5.195363 5.003379 0.000000 6.162141 5.666702 4.733354 3.373884 3.834130 5.281592 7.034709 2.154457 3.412927 1.086820 7.993599 7.649100 2.159742 9.337232 9.043919 9.804605 5.057175 5.056502 2.488147 4.311352 0.000000 2.099724 2.742363 4.206076 4.805738 4.110131 2.647220 2.206499 6.180120 5.039938 6.842301 1.078987 3.428111 6.361856 2.085458 3.864769 3.351902 4.676071 4.675471 6.883857 4.972536 7.926966 0.000000 4.937049 2.687340 2.593533 4.082600 4.752980 4.091243 2.178108 5.067558 6.132897 6.377931 3.414812 1.086231 6.826349 3.875480 2.130024 3.384810 2.421889 2.423127 5.041466 6.810996 7.220015 4.360908 0.000000 5.136218 5.657060 5.329412 3.858471 3.364155 4.705058 7.013936 3.416936 2.152904 2.160016 7.584937 8.006758 1.086750 8.979702 9.338625 9.771057 5.866796 5.865948 4.312522 2.490898 2.477343 7.187341 7.909174 0.000000 4.482894 4.568965 5.904856 6.850938 6.383274 4.922441 3.405410 8.228738 7.403791 9.057334 2.155570 3.876077 8.697033 1.086229 3.399622 2.153046 6.168608 6.168807 8.773191 7.354364 10.128465 2.384443 4.961639 9.555719 0.000000 6.332619 4.567638 4.944167 6.414650 6.848486 5.847488 3.404603 7.488067 8.217426 8.764423 3.875785 2.154507 9.082808 3.400053 1.086161 2.153877 4.758675 4.760117 7.484268 8.723836 9.642512 4.950593 2.444432 10.148014 4.296008 0.000000 6.174051 5.271003 6.213857 7.512429 7.494125 6.171145 3.881195 8.790294 8.738717 9.885916 3.400164 3.400217 9.863162 2.154011 2.154066 1.085982 6.230271 6.231248 9.052721 8.956115 10.884232 4.233690 4.275443 10.847512 2.479198 2.480451 0.000000 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0.81406 0.75533 0.52837 0.93332 0.94039 0.74856 0.02628 0.09332 0.24526 1.17437 0.81409 0.75407 0.52247 0.92728 0.94180 0.75741 0.02582 0.09416 0.24163 1.17436 0.81414 0.75457 0.51324 0.94400 0.91912 0.76817 0.15453 -0.04282 0.24613 0.51317 0.23347 0.51320 0.23335 0.52074 0.23140 0.51580 0.20853 0.51940 0.24498 0.51055 0.17499 0.52268 0.23341 0.51929 0.24239 0.52064 0.24616 0.52077 0.25028 0.52080 0.24770 1.5517 -3.7800 0.0035 4.0861 -76.9342 -87.4592 -97.3126 -0.7207 0.0070 0.0115 10.3011 -0.2238 -10.0773 -0.7207 0.0070 0.0115 26.4134 -19.0767 -0.0002 2.2442 7.8959 -0.0144 4.0462 2.6633 0.0195 -0.0150 -4012.8579 -850.3313 -111.1874 -1.5919 0.2000 -4.6670 0.0563 -0.0277 -0.0268 -792.5795 -887.6863 -172.7774 0.0570 0.0121 -0.0381 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 0 198.15589999999992 AuxInfo=1/0/N:16,14,15,10,13,8,11,12,9,3,4,7,5,6,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s4;s5;s8;s7;s7;s9s10;s11;s12;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406526 0.000000 3.635093 1.486837 0.000000 3.596570 2.358104 1.516798 0.000000 2.472672 2.326908 2.386010 1.411494 0.000000 1.263468 1.426163 2.413801 2.376498 1.492145 0.000000 3.046607 1.425670 2.534962 3.728257 3.723233 2.553434 0.000000 4.869688 3.745164 2.651880 1.406242 2.448811 3.711255 5.075097 0.000000 3.136727 3.703921 3.733776 2.463895 1.408827 2.612111 5.063422 2.871144 0.000000 5.228217 4.712940 3.888943 2.421488 2.793821 4.270889 6.119984 1.418136 2.461009 0.000000 2.914238 2.487593 3.849296 4.831060 4.464764 3.032968 1.424396 6.228253 5.639600 7.114792 0.000000 4.456825 2.462572 2.893336 4.359944 4.745994 3.818417 1.424890 5.538454 6.145540 6.770839 2.453911 0.000000 4.527814 4.700009 4.309097 2.812677 2.417536 3.851070 6.118036 2.471313 1.413879 1.419956 6.870400 7.027738 0.000000 4.259835 3.767656 4.987176 6.124697 5.859789 4.441991 2.452760 7.500142 7.050002 8.462594 1.410530 2.814556 8.271511 0.000000 5.428084 3.756203 4.302548 5.766176 6.077866 5.010604 2.460978 6.944780 7.459886 8.179610 2.829234 1.409618 8.403386 2.434823 0.000000 5.362604 4.278601 5.187771 6.534014 6.560817 5.276434 2.853145 7.825865 7.864558 8.947280 2.461954 2.452777 8.966480 1.414152 1.413714 0.000000 4.323907 2.144670 1.107907 2.189518 3.147781 3.164423 2.848090 3.034199 4.428672 4.330570 4.195275 2.865974 4.891736 5.187267 4.198841 5.207639 0.000000 4.323684 2.144694 1.107911 2.189479 3.147968 3.164441 2.848011 3.034224 4.428928 4.330736 4.195167 2.865619 4.891986 5.187007 4.198365 5.207232 1.791021 0.000000 5.781315 4.308900 2.966639 2.188492 3.450016 4.564162 5.500537 1.096092 3.967196 2.188296 6.777090 5.695213 3.463745 7.953238 7.063773 8.094971 3.105506 3.105510 0.000000 2.955836 4.215072 4.558671 3.451355 2.176131 2.894987 5.448335 3.966036 1.095113 3.464767 5.761290 6.672994 2.199551 7.154264 7.903344 8.125678 5.270238 5.270526 5.062123 0.000000 6.316969 5.753996 4.811423 3.417284 3.889679 5.365766 7.143953 2.178101 3.447120 1.095919 8.183355 7.704418 2.178075 9.516784 9.113015 9.946878 5.154359 5.154533 2.513987 4.365714 0.000000 2.159865 2.718435 4.199764 4.873664 4.197023 2.705027 2.178127 6.274842 5.180804 6.968080 1.091718 3.442105 6.510867 2.182018 3.920945 3.452600 4.672742 4.672825 6.972651 5.112662 8.060448 0.000000 5.001737 2.702920 2.521663 4.036432 4.737907 4.128867 2.195808 5.023893 6.141243 6.356563 3.453920 1.094558 6.827208 3.908904 2.161202 3.434103 2.306964 2.306504 4.993353 6.823312 7.199370 4.357942 0.000000 5.279811 5.734310 5.403485 3.908129 3.416985 4.773407 7.139866 3.456361 2.178399 2.179246 7.806259 8.097753 1.095590 9.215348 9.463100 9.975973 5.971483 5.971748 4.358487 2.540560 2.497179 7.356327 7.919990 0.000000 4.653996 4.646046 5.960022 6.993154 6.565424 5.091926 3.438489 8.389494 7.647356 9.262095 2.162104 3.910649 8.941128 1.096146 3.432295 2.180252 6.198794 6.198567 8.912973 7.608706 10.336607 2.496529 5.005038 9.825755 0.000000 6.468627 4.627592 4.913928 6.423681 6.908071 5.958198 3.447666 7.485034 8.310297 8.794021 3.925256 2.166629 9.155566 3.433393 1.096079 2.181565 4.673693 4.673121 7.453843 8.831173 9.662678 5.016951 2.470752 10.235027 4.346501 0.000000 6.367743 5.373894 6.253685 7.620747 7.653062 6.351797 3.948447 8.899440 8.948317 10.036773 3.453730 3.446249 10.060586 2.185671 2.184306 1.095303 6.224956 6.224501 9.132741 9.181085 11.030072 4.357757 4.336382 11.066867 2.520753 2.521497 0.000000 1.6200347 0.2915901 0.2475036 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6382 LenP2D= 21683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.61D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.914564099145 -668.858759636314 0.055804462831 -669.099453840315 -0.240694204001 -669.132584280291 -0.033130439975 -669.185720555097 -0.053136274807 -669.189281718219 -0.003561163122 -669.189704551171 -0.000422832953 -669.189772942693 -0.000068391522 -669.189775241628 -0.000002298935 -669.189712154155 0.000063087473 -669.189712364806 -0.000000210651 -669.189712317133 0.000000047673 -669.189712511582 -0.000000194449 -669.189712529543 -0.000000017961 -669.189712530070 -0.000000000527 -669.189712530139 -0.000000000069 -669.189712530130 0.000000000010 -669.189712530 17 6.669353708931e+02 -3.537565570455e+03 1.211367984114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.10475655e-01 -1.48715393e+00 1.38498832e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.024706724 0.064961889 0.000008956 0.008252724 0.006241976 0.000067784 -0.006609862 0.001806447 -0.000054104 0.004350559 -0.005712212 0.000090963 -0.010393658 -0.005679332 0.000007990 0.026237901 -0.035134600 -0.000096462 0.004136300 -0.000394782 -0.000080610 0.004415040 -0.013065757 -0.000006404 0.007823115 0.010850225 0.000017963 0.010098673 -0.000795875 -0.000007144 -0.017577473 0.022581144 0.000061980 -0.003912014 -0.015731107 -0.000000968 0.011318948 0.001370563 -0.000020565 -0.003244196 -0.001652749 0.000013492 -0.002913120 -0.005891583 0.000014306 -0.017967069 -0.000407922 -0.000026788 -0.003069192 -0.009366679 -0.002961245 -0.003048088 -0.009398038 0.002997259 0.000870559 -0.008049386 -0.000007344 -0.003005975 0.007159268 -0.000004746 0.005408486 -0.002667159 0.000001728 0.013787276 0.000586550 -0.000020778 0.005648102 -0.003789607 -0.000000928 0.005440615 0.002586215 0.000007343 -0.001729735 0.005842128 0.000001122 -0.002631966 -0.005795738 -0.000001021 -0.006979224 -0.000453877 -0.000001777 0.064961889 0.011085304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.203423264055 -669.204657196913 -0.001233932858 -669.204365019104 0.000292177809 -669.204677524887 -0.000312505782 -669.204698247905 -0.000020723019 -669.204647087430 0.000051160475 -669.204646835937 0.000000251493 -669.204647396777 -0.000000560840 -669.204647460821 -0.000000064045 -669.204647497898 -0.000000037077 -669.204647502072 -0.000000004174 -669.204647502184 -0.000000000112 -669.204647502217 -0.000000000033 -669.204647502202 0.000000000015 -669.204647502 14 6.657822509433e+02 -3.501585302386e+03 1.194049798322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 V V V V V V -18.742761 -14.052960 -10.007708 -9.962065 -9.955280 -9.936578 -9.926535 -9.925806 -9.925677 -9.922598 -9.921848 -9.909555 -9.908855 -9.904729 -9.902808 -9.897691 -0.954987 -0.886720 -0.801780 -0.771993 -0.722835 -0.702774 -0.678236 -0.667203 -0.652278 -0.599039 -0.562356 -0.546420 -0.536237 -0.511401 -0.473561 -0.462133 -0.444740 -0.444082 -0.439667 -0.406691 -0.404234 -0.393578 -0.392265 -0.373299 -0.372338 -0.360984 -0.357973 -0.344311 -0.331312 -0.321050 -0.319653 -0.315144 -0.302953 -0.267066 -0.242447 -0.237269 -0.226325 -0.209579 -0.194204 -0.082974 -0.054756 -0.036845 -0.028520 0.010210 0.061943 0.077180 0.089414 0.095982 0.107334 0.109538 0.118910 0.128119 0.133836 0.135947 0.141790 0.145586 0.163906 0.172868 0.179994 0.186322 0.191096 0.199667 0.219464 0.225336 0.227695 0.235524 0.238552 0.258993 0.267418 0.272173 0.281830 0.290261 0.290361 0.297191 0.300995 0.313395 0.325541 0.331034 0.331729 0.340899 0.353872 0.357292 0.363919 0.365180 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-1.92933 -0.16163 1.83105 0.11325 -2.26966 0.03821 0.02402 -0.06209 -0.01465 -0.00018 -0.08713 -0.11976 -0.02056 -0.02173 -0.04308 0.01703 -0.00271 0.00032 -0.00242 -0.05554 -0.02192 -0.04010 0.01217 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85918 0.97315 0.85987 1.29855 1.04837 1.03148 0.42344 0.23606 0.38563 1.15920 0.83101 0.81987 0.73559 0.96459 0.95066 1.15880 0.13732 0.07329 0.43279 1.17426 0.81415 0.72863 0.68998 0.85922 0.83695 0.96330 0.10478 0.10922 0.22391 1.17435 0.81382 0.75344 0.42422 0.90608 0.92360 0.76912 -0.11514 -0.20042 0.20700 1.17432 0.81376 0.74932 0.51471 0.91522 0.91609 0.79174 -0.00169 -0.16791 0.23406 1.17452 0.81382 0.78714 0.24303 0.89438 0.84579 0.75204 0.15784 0.09730 0.16929 1.17439 0.81412 0.76588 0.30561 0.80705 0.95820 0.80862 -0.09358 -0.18574 0.20633 1.17436 0.81409 0.74966 0.54980 0.91031 0.94171 0.76876 0.02438 0.21371 0.24211 1.17439 0.81401 0.75490 0.55645 0.91057 0.95791 0.73940 0.05322 0.17792 0.21917 1.17444 0.81415 0.75873 0.51780 0.93171 0.91835 0.74367 0.10898 0.00798 0.24278 1.17435 0.81408 0.75139 0.56072 0.92389 0.94158 0.75999 0.01923 0.16183 0.23688 1.17432 0.81410 0.74724 0.55005 0.92800 0.91261 0.79281 0.00399 0.14930 0.27593 1.17442 0.81416 0.75616 0.52833 0.93553 0.91312 0.75292 0.10952 -0.00737 0.24597 1.17442 0.81411 0.75555 0.53596 0.92182 0.93334 0.74659 0.01913 0.07825 0.24791 1.17441 0.81411 0.75349 0.53844 0.91709 0.93510 0.75349 0.02204 0.09033 0.24485 1.17440 0.81418 0.75397 0.53038 0.93687 0.90745 0.76400 0.14816 -0.03110 0.25016 0.50791 0.24068 0.50791 0.24071 0.51488 0.24213 0.51077 0.21985 0.51512 0.25397 0.50528 0.18718 0.51980 0.24023 0.51483 0.25103 0.51567 0.25746 0.51630 0.26039 0.51564 0.25546 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 O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.248228 -0.263117 -0.504406 0.343929 0.060393 0.064854 0.439123 -0.388899 -0.357952 -0.218582 -0.343929 -0.348349 -0.222771 -0.227078 -0.243345 -0.248464 0.251405 0.251378 0.242987 0.269387 0.230916 0.307537 0.239974 0.234142 0.226875 0.223315 0.228904 0.00000 6.25500782e-01 -1.60613382e+00 -7.55436713e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5899 -4.0824 -0.0019 4.3810 -75.1070 -88.4933 -98.3718 -0.6539 -0.0010 -0.0033 12.2170 -1.1693 -11.0478 -0.6539 -0.0010 -0.0033 26.3782 -28.3593 -0.0290 2.6880 5.4133 0.0051 3.7665 1.5615 -0.0235 0.0032 -4100.0651 -894.5207 -113.3121 -0.8486 -0.1224 -3.8629 -0.0931 -0.1265 -0.0676 -821.7939 -925.5865 -180.2481 -0.0037 -0.0406 1.0869 0 -669.2046475 2.46E-9 3.408E-4 9.083072,-0.8693353,-8.2137367,-0.48615,-0.0007225,-0.0024798 C01 [X(C14H11N1O1)] 0.6255008 -1.6061338 -0.0007554 @ 0.000156294 0.000028311 -0.000025075 -0.000020488 0.000236115 -0.000013285 0.000408451 0.000927972 0.000012223 -0.000424807 -0.000499691 -0.000043705 -0.000624406 0.000750746 0.000022543 0.000184914 -0.001926187 0.000026177 -0.000043554 -0.000631352 0.000035027 0.000104805 0.000402110 -0.000007370 0.000065486 -0.000223230 -0.000001304 -0.000113538 -0.000120393 0.000001382 -0.000428721 0.000327822 -0.000023372 0.000718959 0.000305128 0.000003799 -0.000248459 0.000070923 0.000005619 0.000431072 0.000227806 -0.000005878 -0.000442628 0.000305038 -0.000006652 0.000553268 -0.000344438 0.000004408 0.000131219 0.000183486 -0.000048990 0.000122947 0.000187796 0.000047872 0.000035117 0.000239981 0.000007153 -0.000122610 -0.000257218 0.000001315 -0.000127246 0.000057099 0.000001180 -0.000042974 -0.000240137 0.000013238 -0.000159424 0.000218611 -0.000002490 -0.000124428 -0.000135695 -0.000003438 -0.000070812 -0.000262955 0.000000171 -0.000089747 0.000206307 -0.000001606 0.000171310 -0.000033953 0.000001060 198.15589999999992 AuxInfo=1/0/N:16,14,15,10,13,8,11,12,9,3,4,7,5,6,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s4;s5;s8;s7;s7;s9s10;s11;s12;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000097035 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:16,14,15,10,13,8,11,12,9,3,4,7,5,6,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s4;s5;s8;s7;s7;s9s10;s11;s12;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26466.inp" -scrdir="/scratch/" chk=000097035-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097035 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001926 0.000341 0.011750 0.003443 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.502239e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 972.5486258400 182 428 182 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 27 27 27 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 0 198.15589999999992 AuxInfo=1/0/N:16,14,15,10,13,8,11,12,9,3,4,7,5,6,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s4;s5;s8;s7;s7;s9s10;s11;s12;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406525 0.000000 3.635092 1.486837 0.000000 3.596570 2.358104 1.516798 0.000000 2.472672 2.326908 2.386010 1.411494 0.000000 1.263469 1.426163 2.413801 2.376498 1.492145 0.000000 3.046607 1.425670 2.534962 3.728257 3.723234 2.553434 0.000000 4.869688 3.745164 2.651881 1.406242 2.448810 3.711255 5.075098 0.000000 3.136727 3.703922 3.733776 2.463895 1.408826 2.612111 5.063422 2.871143 0.000000 5.228218 4.712941 3.888943 2.421488 2.793821 4.270890 6.119985 1.418136 2.461010 0.000000 2.914238 2.487592 3.849296 4.831061 4.464764 3.032969 1.424395 6.228253 5.639601 7.114793 0.000000 4.456824 2.462571 2.893336 4.359943 4.745994 3.818417 1.424890 5.538454 6.145540 6.770838 2.453911 0.000000 4.527813 4.700009 4.309097 2.812677 2.417536 3.851070 6.118036 2.471313 1.413878 1.419957 6.870400 7.027737 0.000000 4.259835 3.767656 4.987176 6.124697 5.859790 4.441991 2.452760 7.500142 7.050002 8.462594 1.410529 2.814557 8.271511 0.000000 5.428084 3.756203 4.302549 5.766177 6.077866 5.010605 2.460978 6.944781 7.459886 8.179611 2.829234 1.409619 8.403386 2.434823 0.000000 5.362603 4.278601 5.187770 6.534013 6.560817 5.276433 2.853145 7.825865 7.864558 8.947280 2.461953 2.452777 8.966479 1.414152 1.413714 0.000000 4.323907 2.144671 1.107908 2.189518 3.147782 3.164423 2.848091 3.034199 4.428673 4.330570 4.195275 2.865973 4.891736 5.187267 4.198841 5.207638 0.000000 4.323684 2.144694 1.107911 2.189479 3.147968 3.164440 2.848011 3.034224 4.428928 4.330736 4.195167 2.865618 4.891986 5.187006 4.198365 5.207231 1.791021 0.000000 5.781315 4.308900 2.966639 2.188492 3.450016 4.564161 5.500537 1.096092 3.967196 2.188296 6.777090 5.695213 3.463745 7.953238 7.063773 8.094970 3.105506 3.105510 0.000000 2.955837 4.215073 4.558671 3.451355 2.176131 2.894988 5.448336 3.966036 1.095113 3.464767 5.761291 6.672994 2.199550 7.154264 7.903344 8.125678 5.270238 5.270527 5.062123 0.000000 6.316969 5.753996 4.811423 3.417283 3.889678 5.365765 7.143953 2.178100 3.447119 1.095917 8.183355 7.704417 2.178074 9.516784 9.113015 9.946877 5.154358 5.154533 2.513987 4.365713 0.000000 2.159864 2.718435 4.199763 4.873663 4.197023 2.705027 2.178127 6.274842 5.180804 6.968080 1.091719 3.442105 6.510866 2.182019 3.920946 3.452601 4.672742 4.672825 6.972651 5.112662 8.060447 0.000000 5.001736 2.702920 2.521663 4.036432 4.737908 4.128867 2.195807 5.023893 6.141243 6.356563 3.453920 1.094558 6.827208 3.908903 2.161202 3.434102 2.306964 2.306504 4.993353 6.823312 7.199370 4.357942 0.000000 5.279811 5.734311 5.403485 3.908130 3.416985 4.773407 7.139867 3.456361 2.178400 2.179247 7.806259 8.097754 1.095591 9.215348 9.463100 9.975973 5.971484 5.971749 4.358488 2.540559 2.497179 7.356327 7.919990 0.000000 4.653995 4.646045 5.960022 6.993154 6.565424 5.091926 3.438488 8.389493 7.647355 9.262095 2.162104 3.910650 8.941127 1.096146 3.432295 2.180252 6.198794 6.198566 8.912973 7.608706 10.336606 2.496529 5.005038 9.825755 0.000000 6.468627 4.627592 4.913927 6.423681 6.908071 5.958197 3.447665 7.485033 8.310297 8.794021 3.925256 2.166629 9.155565 3.433393 1.096078 2.181565 4.673693 4.673120 7.453842 8.831173 9.662677 5.016951 2.470751 10.235027 4.346501 0.000000 6.367743 5.373893 6.253685 7.620747 7.653062 6.351797 3.948446 8.899439 8.948317 10.036773 3.453729 3.446249 10.060585 2.185671 2.184306 1.095303 6.224956 6.224501 9.132741 9.181085 11.030071 4.357758 4.336381 11.066868 2.520753 2.521497 0.000000 C14H11NO 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 0 198.15589999999992 AuxInfo=1/0/N:16,14,15,10,13,8,11,12,9,3,4,7,5,6,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s4;s5;s8;s7;s7;s9s10;s11;s12;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6200349 0.2915901 0.2475036 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= 7021 NPrTT= 36415 LenC2= 6382 LenP2D= 21683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.61D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.941434449521 -668.816316159683 0.125118289837 -669.119192694354 -0.302876534671 -669.165594036841 -0.046401342487 -669.197564969387 -0.031970932547 -669.204171638492 -0.006606669105 -669.204649672794 -0.000478034302 -669.204695504845 -0.000045832052 -669.204698976047 -0.000003471202 -669.204648443501 0.000050532547 -669.204648217939 0.000000225562 -669.204648694958 -0.000000477019 -669.204648767657 -0.000000072699 -669.204648823657 -0.000000056000 -669.204648824613 -0.000000000957 -669.204648824651 -0.000000000038 -669.204648824646 0.000000000004 -669.204648825 17 6.657822481917e+02 -3.501585332263e+03 1.194049809406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741815. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.32D-15 1.19D-09 XBig12= 6.04D+02 1.56D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 1.32D+02 2.66D+00. 81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 5.95D-01 8.51D-02. 81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 4.65D-04 3.49D-03. 66 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 4.71D-08 2.14D-05. 13 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 4.81D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 1.47D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 405 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.124 -3.873 164.140 0.004 -0.015 64.067 454.642 -16.871 392.982 0.003 -0.050 97.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1412.800S 2017-06-21T14:21:13.000+02:00 -18.74276 -14.05296 -10.00771 -9.96207 -9.95528 -9.93658 -9.92654 -9.92581 -9.92568 -9.92260 -9.92185 -9.90956 -9.90886 -9.90473 -9.90281 -9.89769 -0.95499 -0.88672 -0.80178 -0.77199 -0.72284 -0.70277 -0.67824 -0.66720 -0.65228 -0.59904 -0.56236 -0.54642 -0.53624 -0.51140 -0.47356 -0.46213 -0.44474 -0.44408 -0.43967 -0.40669 -0.40423 -0.39358 -0.39227 -0.37330 -0.37234 -0.36098 -0.35797 -0.34431 -0.33131 -0.32105 -0.31965 -0.31514 -0.30295 -0.26707 -0.24245 -0.23727 -0.22633 -0.20958 -0.19420 -0.08297 -0.05476 -0.03685 -0.02852 0.01021 0.06194 0.07718 0.08941 0.09598 0.10733 0.10954 0.11891 0.12812 0.13384 0.13595 0.14179 0.14559 0.16391 0.17287 0.17999 0.18632 0.19110 0.19967 0.21946 0.22534 0.22770 0.23552 0.23855 0.25899 0.26742 0.27217 0.28183 0.29026 0.29036 0.29719 0.30099 0.31340 0.32554 0.33103 0.33173 0.34090 0.35387 0.35729 0.36392 0.36518 0.36627 0.37839 0.37953 0.39101 0.39402 0.39614 0.39990 0.40765 0.41958 0.42435 0.43335 0.43899 0.45096 0.45556 0.46533 0.47992 0.48562 0.48936 0.51254 0.53197 0.54741 0.55543 0.58211 0.59631 0.60914 0.62027 0.63172 0.63833 0.65633 0.68305 0.68525 0.69948 0.71404 0.72019 0.78994 0.79647 0.81756 0.85867 0.88437 0.89338 0.90595 0.92167 0.94011 0.95449 0.96665 0.97787 0.99475 1.01689 1.02728 1.06096 1.07982 1.08046 1.10933 1.14396 1.16229 1.17777 1.19332 1.23199 1.27093 1.29625 1.35252 1.37414 1.44468 1.48699 1.52619 1.73872 22.27108 22.33638 22.49444 22.55676 22.55836 22.56595 22.58911 22.60366 22.63515 22.67563 22.68058 22.68979 22.77526 22.78095 31.52462 41.56972 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 O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.248226 -0.263115 -0.504404 0.343923 0.060397 0.064848 0.439119 -0.388898 -0.357950 -0.218582 -0.343926 -0.348355 -0.222770 -0.227078 -0.243343 -0.248464 0.251405 0.251378 0.242986 0.269387 0.230916 0.307538 0.239977 0.234141 0.226875 0.223315 0.228904 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 16 O N C C C C C C C C C C C C C C -0.248226 -0.263115 -0.001621 0.343923 0.060397 0.064848 0.439119 -0.145911 -0.088563 0.012334 -0.036388 -0.108378 0.011371 -0.000203 -0.020028 -0.019560 0.00000 -6.28033479e-01 -1.60514453e+00 7.55042927e-04 2.66124392e+02 -3.87250700e+00 1.64139890e+02 4.35997254e-03 -1.46315623e-02 6.40672871e+01 -0.0005 -0.0004 0.0006 7.7502 10.0173 18.1170 49.8231 64.4867 132.1016 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 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 49.7507 64.4585 132.1016 145.3709 168.2666 256.2194 284.6953 295.4284 301.8308 339.0752 409.2011 416.8304 485.6107 519.4382 520.2864 567.4246 613.8252 618.8961 662.3840 672.7514 696.6611 733.2449 740.3184 765.9459 792.3539 808.6326 839.5084 864.6778 886.3544 915.6086 961.9491 973.5876 983.4414 1000.2603 1002.6062 1006.0593 1012.1452 1025.5304 1054.1202 1083.2940 1092.1881 1133.6886 1169.1230 1174.9693 1178.6403 1191.8521 1201.9591 1225.2056 1276.1609 1295.4774 1332.5778 1353.5920 1381.1377 1406.8957 1447.1054 1452.7221 1459.3444 1471.2536 1491.7110 1583.2584 1608.3085 1613.3075 1623.9228 1630.0752 2971.7212 3018.7687 3125.0911 3126.3495 3135.0671 3138.4318 3152.0415 3152.2766 3164.6568 3166.5579 3187.1935 5.0024 4.1299 4.8605 5.7296 4.4143 2.5369 7.3797 6.1705 4.7424 6.1239 2.9489 3.0170 3.3435 6.0345 3.0134 6.6711 6.3177 6.5055 6.3076 4.6806 1.9583 6.5532 1.8246 1.7123 2.1050 5.1774 1.2630 5.6884 1.3076 1.4121 1.4172 1.3492 6.0354 1.3310 1.3317 1.7352 2.5927 2.6642 2.5466 2.0758 1.9807 3.3865 1.1055 1.0527 1.0790 2.2855 1.1501 2.1152 1.9862 1.9882 1.4492 2.3501 7.0150 6.7180 2.3586 2.2612 1.7741 1.5394 2.2968 6.1595 7.2167 6.0278 7.8855 10.5036 1.0582 1.1037 1.0848 1.0868 1.0896 1.0900 1.0933 1.0947 1.0994 1.1002 1.0952 0.0073 0.0101 0.0500 0.0713 0.0736 0.0981 0.3524 0.3173 0.2545 0.4148 0.2909 0.3088 0.4645 0.9593 0.4806 1.2655 1.4025 1.4681 1.6305 1.2481 0.5600 2.0759 0.5892 0.5919 0.7787 1.9946 0.5245 2.5058 0.6053 0.6975 0.7726 0.7535 3.4392 0.7846 0.7887 1.0348 1.5649 1.6509 1.6672 1.4353 1.3920 2.5645 0.8903 0.8563 0.8832 1.9129 0.9790 1.8708 1.9058 1.9660 1.5162 2.5369 7.8841 7.8345 2.9100 2.8116 2.2261 1.9632 3.0112 9.0971 10.9984 9.2437 12.2521 16.4438 5.5058 5.9261 6.2423 6.2586 6.3095 6.3258 6.3998 6.4090 6.4872 6.4997 6.5549 1.3424 0.0340 0.7378 1.9566 0.2297 6.2118 3.3644 4.1440 0.2046 1.5917 0.0012 3.2356 11.2821 3.4595 10.5269 1.5464 1.5523 10.7999 1.4571 6.8947 34.7136 4.5467 43.1244 104.2555 23.5626 0.1029 0.3848 11.4965 0.5118 9.8968 2.1395 0.2050 0.3272 0.0721 3.7203 0.2032 9.5415 1.7366 28.0925 13.0299 48.9615 32.0408 4.5484 1.3345 0.4072 27.1516 0.9047 25.0426 0.8941 89.0974 24.6668 184.1830 0.5310 5.5047 12.3475 2.9273 41.2991 16.4824 140.9984 0.8768 2.0128 78.4407 57.2135 180.3228 21.4983 11.9890 3.1041 0.9996 15.0784 10.4316 40.6156 12.9859 17.2677 25.9549 11.4771 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.21 0.00 0.00 0.15 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.16 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.19 0.00 0.00 -0.14 0.00 0.00 0.18 0.00 0.00 -0.15 0.00 0.00 -0.27 0.00 0.00 0.05 0.00 0.00 -0.19 -0.06 0.01 0.14 0.06 -0.01 0.14 0.00 0.00 -0.14 0.00 0.00 0.02 0.00 0.00 -0.30 0.00 0.00 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