Gaussian 09 GINC-KIMIK2064 CBGUSER 000273964 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:8,9,10,14,6,7,13,16,11,15,4,5,12,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:28ON2N2C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s4;s6;s7s9;s2s5;s1;s12;s13;s3s12;s1s14;s6;s7;s8;s8;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29550.inp" -scrdir="/scratch/" chk=000273964.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273964 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R29 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 16 12 16 3 11 15 5 6 8 7 11 9 17 10 18 19 20 21 10 22 23 24 13 15 14 25 16 26 27 28 1.4156 1.3938 1.3923 1.3104 1.3077 1.4153 1.4037 1.4949 1.4075 1.4743 1.3962 1.0887 1.395 1.0942 1.1 1.0989 1.1 1.3978 1.0896 1.0881 1.1048 1.3754 1.4527 1.4397 1.0753 1.3717 1.0732 1.1057 1.0678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 2 5 5 6 4 4 7 4 4 9 5 5 10 4 4 4 19 19 20 6 6 10 7 7 9 2 2 5 1 1 13 12 12 14 13 13 16 3 3 12 1 1 14 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 16 11 15 6 8 8 7 11 11 9 17 17 10 18 18 19 20 21 20 21 21 10 22 22 9 23 23 5 24 24 13 15 15 14 25 25 16 26 26 12 27 27 14 28 28 105.5264 114.4358 114.7969 119.3085 121.792 118.8996 119.2199 120.4822 120.298 120.7695 119.7223 119.5081 120.8849 119.3331 119.782 111.5866 112.5672 111.5833 106.5048 107.7653 106.5057 120.0742 119.8849 120.0409 119.743 120.0273 120.2297 119.7374 124.0716 116.191 109.9198 113.2764 136.8037 106.9001 126.9757 126.1242 106.8322 125.2209 127.947 118.0458 126.5776 115.3766 110.8215 113.0938 136.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 11 3 3 2 2 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 11 11 4 4 7 7 4 4 17 17 5 5 18 18 6 6 22 22 1 1 15 15 1 1 13 13 12 12 25 25 13 13 26 26 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 12 12 16 16 3 11 11 15 15 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 15 14 28 15 5 24 12 27 7 11 7 11 9 17 9 17 19 20 21 19 20 21 10 18 10 18 2 24 2 24 10 22 10 22 9 23 9 23 7 23 7 23 14 25 14 25 3 27 3 27 16 26 16 26 1 28 1 28 0.0 179.998 -0.0007 179.9992 -179.9825 179.9988 0.0041 -179.9941 0.0001 0.0021 -179.9959 179.9989 0.001 -0.0021 179.9973 -179.999 0.0004 60.2781 179.9669 -60.3454 -119.725 -0.0362 119.6515 -0.0005 179.9999 179.9974 -0.0022 -179.9886 0.0065 0.0135 -179.9914 0.0004 -179.9997 -179.999 0.0009 -0.0011 -180.0 179.9985 -0.0004 0.0011 -180.0 -179.9987 0.0002 0.0007 -179.9994 -179.9966 0.0032 179.9863 -0.0085 -0.0164 179.9888 -0.0011 179.9994 179.999 -0.0005 0.0012 -179.9988 -179.9994 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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= 7260 NPrTT= 37500 LenC2= 6123 LenP2D= 20211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.91D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00833 0.01105 0.01392 0.01397 0.01503 0.01692 0.01697 0.01765 0.01791 0.01926 0.01930 0.01945 0.02065 0.02076 0.02087 0.02087 0.02127 0.02128 0.02139 0.02158 0.02314 0.02877 0.02913 0.07103 0.07266 0.11690 0.14001 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16088 0.16150 0.20341 0.22001 0.22029 0.22397 0.22475 0.22647 0.24325 0.24888 0.24999 0.25001 0.25925 0.31471 0.32913 0.33128 0.33217 0.33683 0.33744 0.33906 0.34336 0.34613 0.34883 0.35005 0.35231 0.36621 0.36933 0.37128 0.37350 0.37981 0.39462 0.41312 0.41512 0.42289 0.44192 0.45659 0.46035 0.46565 0.47605 0.51841 0.53129 0.63889 0.65163 RFO step: Lambda=-1.04118551D-06. 1 2 0.00107413 0.00000088 0.00000044 0.00000003 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 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 2.68585 2.64445 2.70139 2.50189 2.50302 2.71152 2.67675 2.87491 2.69612 2.77110 2.66972 2.07209 2.65588 2.06872 2.09029 2.08410 2.09030 2.67632 2.07086 2.07010 2.08330 2.64123 2.72214 2.71901 2.05482 2.62670 2.05624 2.08412 2.05312 1.86037 1.94191 1.94136 2.06556 2.13276 2.08487 2.08855 2.10025 2.09438 2.12199 2.07563 2.08556 2.11111 2.05660 2.11547 1.95352 1.92810 1.95350 1.87730 1.87042 1.87729 2.09226 2.09219 2.09874 2.08690 2.09842 2.09786 2.12261 2.08064 2.07994 1.90071 2.02508 2.35740 1.87367 2.17943 2.23008 1.86700 2.21599 2.20019 2.10547 2.12362 2.05409 1.92303 2.01981 2.34035 -0.00006 3.14156 0.00003 -3.14156 -3.14158 3.14147 0.00003 -3.14150 -0.00001 0.00002 -3.14156 -3.14159 0.00001 -0.00001 3.14159 -3.14158 0.00002 1.04985 3.14134 -1.05039 -2.09176 -0.00028 2.09118 -0.00002 3.14159 3.14156 -0.00002 -3.14146 -0.00003 0.00015 3.14158 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00007 -3.14157 -3.14155 -0.00001 3.14150 0.00001 -0.00005 -3.14155 -0.00006 3.14155 3.14158 0.00001 0.00002 -3.14158 -3.14159 0.00000 -0.00012 -0.00006 0.00034 -0.00014 -0.00006 -0.00006 0.00003 -0.00006 -0.00005 0.00017 0.00003 -0.00001 0.00006 0.00000 0.00003 0.00003 0.00003 0.00003 0.00002 0.00000 -0.00004 -0.00002 0.00024 0.00011 0.00001 0.00002 0.00000 -0.00006 0.00002 0.00007 0.00028 0.00026 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00006 -0.00006 0.00002 0.00004 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00013 -0.00011 0.00001 0.00011 -0.00012 -0.00003 -0.00003 0.00006 -0.00002 0.00004 -0.00002 -0.00011 0.00012 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00014 -0.00016 0.00026 -0.00001 0.00002 -0.00005 -0.00002 -0.00003 -0.00001 0.00008 -0.00006 -0.00005 -0.00006 -0.00001 -0.00004 -0.00006 -0.00004 -0.00006 -0.00003 -0.00003 -0.00002 0.00002 0.00002 -0.00012 -0.00006 0.00001 -0.00007 0.00000 -0.00010 -0.00010 -0.00022 -0.00021 0.00005 -0.00003 -0.00002 -0.00006 0.00004 0.00002 -0.00003 0.00005 -0.00002 0.00002 0.00004 -0.00006 -0.00002 0.00014 -0.00002 -0.00007 0.00003 -0.00007 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00010 0.00012 -0.00002 0.00009 0.00010 -0.00020 -0.00005 -0.00017 0.00021 -0.00007 0.00020 -0.00013 -0.00024 0.00007 0.00017 0.00012 -0.00005 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 -0.00020 0.00079 -0.00027 -0.00013 -0.00021 0.00007 -0.00023 -0.00016 0.00057 0.00005 -0.00005 0.00013 0.00001 0.00009 0.00010 0.00009 0.00006 0.00004 0.00000 -0.00012 -0.00004 0.00068 0.00024 0.00000 0.00007 -0.00001 -0.00018 0.00003 0.00008 0.00114 0.00106 0.00022 -0.00020 -0.00002 -0.00004 0.00000 0.00004 -0.00017 0.00004 0.00013 -0.00001 0.00042 -0.00041 0.00017 0.00026 0.00018 -0.00034 0.00004 -0.00034 -0.00002 0.00011 -0.00008 0.00003 -0.00006 0.00003 -0.00014 0.00093 -0.00079 0.00014 0.00040 -0.00054 -0.00014 -0.00025 0.00040 -0.00008 0.00022 -0.00013 -0.00066 0.00083 -0.00016 0.00001 -0.00008 0.00007 0.00017 0.00009 -0.00008 -0.00008 -0.00001 0.00033 -0.00010 -0.00024 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00020 0.00005 -0.00009 0.00021 0.00007 -0.00007 0.00002 0.00000 0.00002 0.00000 -0.00025 0.00018 -0.00025 0.00018 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00007 -0.00009 0.00003 0.00022 -0.00003 0.00011 -0.00015 0.00015 0.00011 0.00002 -0.00003 -0.00005 -0.00003 0.00000 0.00001 -0.00051 -0.00036 0.00105 -0.00028 -0.00012 -0.00025 0.00005 -0.00027 -0.00017 0.00065 -0.00002 -0.00010 0.00007 0.00000 0.00005 0.00004 0.00005 0.00000 0.00002 -0.00003 -0.00014 -0.00002 0.00070 0.00012 -0.00005 0.00008 -0.00008 -0.00018 -0.00007 -0.00001 0.00092 0.00084 0.00026 -0.00023 -0.00004 -0.00010 0.00004 0.00006 -0.00020 0.00009 0.00011 0.00001 0.00046 -0.00047 0.00015 0.00040 0.00016 -0.00041 0.00007 -0.00041 -0.00001 0.00013 -0.00012 0.00003 -0.00004 0.00001 -0.00024 0.00105 -0.00081 0.00023 0.00051 -0.00074 -0.00019 -0.00042 0.00061 -0.00015 0.00041 -0.00026 -0.00091 0.00090 0.00000 0.00012 -0.00013 0.00000 0.00016 0.00008 -0.00007 -0.00008 -0.00001 0.00031 -0.00009 -0.00022 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00022 0.00006 -0.00008 0.00023 0.00007 -0.00007 0.00002 0.00000 0.00002 0.00000 -0.00023 0.00017 -0.00023 0.00017 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00007 -0.00009 0.00003 0.00021 -0.00003 0.00010 -0.00013 0.00014 0.00010 0.00002 -0.00002 -0.00004 -0.00003 0.00000 0.00001 2.68534 2.64410 2.70244 2.50161 2.50290 2.71127 2.67680 2.87464 2.69595 2.77175 2.66971 2.07199 2.65595 2.06872 2.09035 2.08414 2.09035 2.67632 2.07088 2.07007 2.08316 2.64121 2.72284 2.71914 2.05477 2.62678 2.05616 2.08394 2.05305 1.86035 1.94284 1.94220 2.06582 2.13253 2.08483 2.08845 2.10029 2.09444 2.12179 2.07572 2.08568 2.11112 2.05707 2.11500 1.95367 1.92850 1.95365 1.87688 1.87049 1.87688 2.09225 2.09232 2.09862 2.08694 2.09838 2.09787 2.12237 2.08169 2.07913 1.90094 2.02558 2.35666 1.87348 2.17901 2.23069 1.86685 2.21640 2.19993 2.10456 2.12452 2.05410 1.92315 2.01968 2.34035 0.00010 -3.14155 -0.00004 3.14154 -3.14159 -3.14141 -0.00006 3.14146 0.00001 0.00000 -3.14159 3.14158 0.00000 0.00001 -3.14159 -3.14158 0.00001 1.05007 3.14140 -1.05047 -2.09153 -0.00020 2.09111 0.00000 3.14159 3.14158 -0.00001 3.14149 0.00014 -0.00009 -3.14144 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00011 3.14155 3.14154 0.00002 -3.14148 -0.00002 0.00005 3.14151 0.00008 -3.14153 -3.14158 -0.00002 -0.00002 3.14157 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000343 0.000064 0.004328 0.001074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.074772e-06 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 16 12 16 3 11 15 5 6 8 7 11 9 17 10 18 19 20 21 10 22 23 24 13 15 14 25 16 26 27 28 1.4213 1.3994 1.4295 1.3239 1.3245 1.4349 1.4165 1.5213 1.4267 1.4664 1.4128 1.0965 1.4054 1.0947 1.1061 1.1029 1.1061 1.4162 1.0959 1.0955 1.1024 1.3977 1.4405 1.4388 1.0874 1.39 1.0881 1.1029 1.0865 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 3 2 5 5 6 4 4 7 4 4 9 5 5 10 4 4 4 19 19 20 6 6 10 7 7 9 2 2 5 1 1 13 12 12 14 13 13 16 3 3 12 1 1 14 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 16 11 15 6 8 8 7 11 11 9 17 17 10 18 18 19 20 21 20 21 21 10 22 22 9 23 23 5 24 24 13 15 15 14 25 25 16 26 26 12 27 27 14 28 28 106.5911 111.2635 111.2318 118.3479 122.1979 119.4542 119.6651 120.3355 119.9994 121.581 118.9249 119.494 120.9578 117.8348 121.2075 111.9287 110.472 111.9273 107.5611 107.1673 107.5608 119.8777 119.8736 120.2487 119.5706 120.2308 120.1986 121.6167 119.2117 119.1716 108.9025 116.0284 135.0691 107.3536 124.8722 127.7742 106.9713 126.9669 126.0618 120.6345 121.6747 117.6908 110.1815 115.7266 134.092 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 12 12 11 3 3 2 2 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 11 11 4 4 7 7 4 4 17 17 5 5 18 18 6 6 22 22 1 1 15 15 1 1 13 13 12 12 25 25 13 13 26 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 12 12 16 16 3 11 11 15 15 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 13 15 14 28 15 5 24 12 27 7 11 7 11 9 17 9 17 19 20 21 19 20 21 10 18 10 18 2 24 2 24 10 22 10 22 9 23 9 23 7 23 7 23 14 25 14 25 3 27 3 27 16 26 16 26 1 28 1 -0.0036 -180.002 0.0015 180.0017 -179.9991 -180.0072 0.002 180.0053 -0.0005 0.0012 -179.9982 180.0001 0.0008 -0.0006 -180.0001 -179.9996 0.001 60.1521 179.9853 -60.1829 -119.849 -0.0158 119.816 -0.001 179.9997 179.9983 -0.001 180.0077 -0.0014 0.0084 -180.0007 -0.0002 180.0001 179.9993 -0.0004 0.0002 180.0004 -180.0005 -0.0003 0.0003 -179.9998 -179.9999 -0.0001 0.0043 180.0016 180.0023 -0.0004 -180.005 0.0006 -0.0029 180.0027 -0.0033 -180.0023 -180.0005 0.0005 0.0011 180.0008 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:8,9,10,14,6,7,13,16,11,15,4,5,12,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:28ON2N2C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s4;s6;s7s9;s2s5;s1;s12;s13;s3s12;s1s14;s6;s7;s8;s8;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.666901 0.000000 3.595222 1.392298 0.000000 8.320869 3.692811 4.780123 0.000000 7.076763 2.409895 3.652872 1.415329 0.000000 9.509351 4.842464 6.046551 1.403699 2.432807 0.000000 7.260469 2.835501 4.225813 2.435006 1.407531 2.789563 0.000000 8.599861 4.261171 5.010129 1.494947 2.543114 2.496698 3.820687 0.000000 9.634118 5.059589 6.398044 2.434098 2.810987 1.396160 2.415529 3.789474 0.000000 8.599038 4.230354 5.620023 2.814766 2.437808 2.420585 1.394988 4.309232 1.397847 0.000000 5.822549 1.310438 2.272719 2.508754 1.474339 3.787800 2.499732 2.950810 4.285294 3.784651 0.000000 1.415641 3.620911 2.367841 7.147854 5.993874 8.405736 6.388292 7.298531 8.678502 7.770860 4.640459 0.000000 2.285310 4.462299 3.077589 7.667584 6.679740 9.007250 7.297401 7.552245 9.460319 8.692380 5.231723 1.375433 0.000000 2.276749 5.771467 4.417342 9.088288 8.059500 10.414886 8.588464 8.991715 10.814775 9.979937 6.629788 2.261819 1.439689 0.000000 2.395751 2.275027 1.307687 5.928684 4.684192 7.115905 4.963585 6.283563 7.291620 6.337314 3.439437 1.452679 2.629700 3.710157 0.000000 1.393799 5.824527 4.604516 9.384594 8.217119 10.636266 8.525387 9.500147 10.862268 9.886847 6.876969 2.236751 2.257902 1.371746 3.570873 0.000000 10.462399 5.808007 6.939302 2.161253 3.420653 1.088705 3.878237 2.690588 2.152182 3.403732 4.666706 9.307123 9.816022 11.241596 8.066991 11.543674 0.000000 6.494234 2.499505 3.843696 3.425342 2.165059 3.883790 1.094227 4.704303 3.406993 2.158632 2.706247 5.775553 6.824352 8.025154 4.323413 7.814817 4.972460 0.000000 8.285632 4.187097 4.762090 2.157507 2.875903 3.232497 4.195621 1.099990 4.444247 4.832827 2.938010 6.958599 7.121630 8.548346 6.041461 9.118049 3.455252 4.966085 0.000000 9.691807 5.348240 6.105456 2.168759 3.465054 2.603877 4.603765 1.098950 3.998916 4.819956 4.039387 8.380220 8.585102 10.022133 7.381883 10.571357 2.328372 5.576791 1.761964 0.000000 8.286864 4.188043 4.763175 2.157469 2.876291 3.232032 4.195843 1.099994 4.443871 4.832738 2.938846 6.959813 7.122804 8.549532 6.042671 9.119276 3.454526 4.966459 1.777172 1.761978 0.000000 10.660914 6.126110 7.475778 3.418572 3.900589 2.156958 3.403959 4.653182 1.089606 2.160139 5.374899 9.739073 10.542851 11.890331 8.338864 11.908961 2.475305 4.307542 5.332285 4.665047 5.331764 0.000000 8.943348 4.876230 6.260439 3.902876 3.421813 3.407803 2.156184 5.397304 2.160907 1.088111 4.654729 8.258539 9.287717 10.506678 6.806415 10.281470 4.302540 2.483008 5.901778 5.885975 5.901684 2.491154 0.000000 6.096631 2.135442 2.530017 2.689635 2.198227 4.088205 3.465454 2.519013 4.879481 4.633901 1.104832 4.780614 5.080370 6.518089 3.830032 6.982086 4.778805 3.796958 2.325161 3.600438 2.326134 5.950519 5.587169 0.000000 3.326943 4.443316 3.075342 7.261258 6.432021 8.642423 7.236756 6.954814 9.242770 8.618283 4.957735 2.197087 1.075282 2.248161 3.084183 3.296062 9.367712 6.918868 6.479824 7.938544 6.480932 10.332347 9.318272 4.589052 0.000000 3.317364 6.693907 5.313512 9.861192 8.911417 11.217379 9.526790 9.637415 11.696953 10.921560 7.455904 3.294291 2.237553 1.073200 4.725521 2.200908 11.995621 9.014442 9.152329 10.629850 9.153480 12.780054 11.489830 7.226689 2.692566 0.000000 2.504180 2.578105 2.157785 6.238522 4.884998 7.288262 4.844484 6.822706 7.251295 6.143533 3.878426 2.170194 3.513730 4.352579 1.105741 3.868710 8.304619 4.011348 6.661140 7.915840 6.662374 8.245303 6.443299 4.507979 4.119296 5.416182 0.000000 2.061629 6.707213 5.557505 10.327453 9.115203 11.545217 9.321619 10.507360 11.695028 10.656096 7.819753 3.210534 3.321288 2.265409 4.432396 1.067772 12.479658 8.540914 10.137578 11.586013 10.138814 12.722503 10.974171 7.988583 4.345613 2.802871 4.533101 0.000000 1.8750134 0.1682579 0.1545526 -9.94667 -9.93786 -9.91849 -9.91789 -9.91582 -9.91342 -9.90600 -9.90203 -9.90125 -9.90020 -9.89366 -1.03069 -0.91975 -0.80019 -0.77719 -0.74461 -0.71199 -0.70378 -0.67977 -0.62859 -0.60243 -0.56914 -0.55323 -0.53188 -0.50865 -0.50056 -0.47050 -0.45841 -0.45343 -0.41780 -0.40779 -0.40067 -0.39525 -0.38605 -0.38314 -0.37233 -0.36778 -0.36081 -0.36000 -0.34469 -0.33416 -0.32295 -0.30723 -0.30034 -0.28163 -0.28055 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22.60031 22.62865 22.63816 22.68346 22.71110 22.71356 22.80481 31.47942 31.56558 41.50211 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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|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|V -18.83686 -14.02028 -14.01826 -9.96652 -9.96262 -9.94667 -9.93786 -9.91849 -9.91789 -9.91582 -9.91342 -9.90600 -9.90203 -9.90125 -9.90020 -9.89366 -1.03069 -0.91975 -0.80019 -0.77719 -0.74461 -0.71199 -0.70378 -0.67977 -0.62859 -0.60243 -0.56914 -0.55323 -0.53188 -0.50865 -0.50056 -0.47050 -0.45841 -0.45343 -0.41780 -0.40779 -0.40067 -0.39525 -0.38605 -0.38314 -0.37233 -0.36778 -0.36081 -0.36000 -0.34469 -0.33416 -0.32295 -0.30723 -0.30034 -0.28163 -0.28055 -0.26004 -0.23315 -0.22270 -0.19395 -0.17801 -0.10376 -0.05415 -0.03231 -0.01119 0.01053 0.05030 0.07668 0.08792 0.09740 0.10902 0.11550 0.11650 0.12512 0.13359 0.13762 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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 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 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1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85924 0.96046 0.89308 1.00814 1.19680 1.21396 0.16716 0.34839 0.45561 1.15986 0.83011 0.89747 0.80222 0.87398 1.15609 0.85006 -0.04449 0.25180 0.28911 1.15987 0.83017 0.90069 0.77814 0.87477 1.15418 0.85114 -0.04972 0.25109 0.28909 1.17438 0.81391 0.75945 0.37054 0.93062 0.90874 0.75079 -0.14149 -0.13765 0.20940 1.17432 0.81386 0.75409 0.44764 0.90459 0.92835 0.79237 -0.10407 -0.17644 0.21950 1.17437 0.81403 0.75388 0.52502 0.92830 0.93207 0.76975 0.13461 0.14659 0.25083 1.17437 0.81397 0.75619 0.54431 0.95065 0.93360 0.73480 0.10632 0.11592 0.21966 1.17415 0.81428 0.72245 0.73526 0.94105 0.88356 0.92809 0.27767 0.14879 0.21952 1.17440 0.81411 0.75922 0.50558 0.94489 0.92672 0.74398 0.12844 -0.01352 0.23714 1.17437 0.81412 0.75376 0.51977 0.92229 0.94395 0.76162 -0.03753 0.14527 0.24676 1.17444 0.81394 0.77313 0.54025 0.91013 0.94315 0.72133 0.07790 0.20369 0.21603 1.17445 0.81401 0.77910 0.32189 0.85110 0.82581 0.86596 -0.10923 -0.07263 0.21905 1.17433 0.81420 0.75568 0.51078 0.89900 0.95126 0.79107 0.06975 0.15651 0.23553 1.17435 0.81423 0.75696 0.47083 0.91905 0.92273 0.80124 0.07779 0.06286 0.26178 1.17443 0.81406 0.77553 0.50118 0.89230 0.95209 0.74377 0.08371 0.21400 0.20360 1.17445 0.81414 0.77829 0.44471 0.79602 0.92094 0.83781 0.07928 0.08919 0.23161 0.52009 0.24155 0.51219 0.21274 0.51020 0.25358 0.51334 0.25121 0.51019 0.25355 0.51903 0.24873 0.51924 0.24652 0.51197 0.23879 0.51308 0.20112 0.51604 0.21874 0.50474 0.24531 0.51858 0.21177 0.3000 -1.4211 0.0001 1.4525 -64.8142 -83.9383 -98.5448 -0.3507 0.0019 0.0014 17.6183 -1.5059 -16.1124 -0.3507 0.0019 0.0014 86.4811 6.7380 0.0208 -6.6750 -9.2065 0.0062 6.4143 1.9566 0.0031 0.0064 -6470.8311 -796.9003 -111.2285 -64.8711 -0.1561 -73.6990 -0.0186 -0.2212 -0.0173 -1305.3553 -1489.9863 -167.8935 0.0218 -0.0711 4.7111 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 0 200.1518999999999 AuxInfo=1/0/N:8,9,10,14,6,7,13,16,11,15,4,5,12,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:28ON2N2C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s4;s6;s7s9;s2s5;s1;s12;s13;s3s12;s1s14;s6;s7;s8;s8;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688750 0.000000 3.652910 1.429515 0.000000 8.370092 3.731138 4.781607 0.000000 7.125553 2.436943 3.671398 1.434874 0.000000 9.572993 4.885073 6.067369 1.416476 2.448549 0.000000 7.338371 2.875843 4.295590 2.474031 1.426728 2.813588 0.000000 8.633969 4.309757 4.984910 1.521338 2.588370 2.537747 3.885673 0.000000 9.725868 5.115556 6.458433 2.469472 2.838274 1.412756 2.438349 3.850668 0.000000 8.693179 4.281070 5.698549 2.860154 2.464494 2.448479 1.405432 4.381055 1.416248 0.000000 5.857785 1.323941 2.273557 2.516866 1.466404 3.797749 2.505596 2.986218 4.304585 3.799668 0.000000 1.421292 3.640313 2.402893 7.184154 6.033149 8.455456 6.456562 7.320138 8.755418 7.852024 4.672265 0.000000 2.293616 4.515959 3.108670 7.721450 6.744078 9.075066 7.391794 7.584115 9.557320 8.797013 5.297185 1.397679 0.000000 2.287460 5.818797 4.455123 9.141350 8.121525 10.482075 8.680256 9.022676 10.911464 10.083440 6.690966 2.285481 1.438840 0.000000 2.427327 2.273613 1.324540 5.944040 4.706040 7.150811 5.032018 6.276125 7.363986 6.421780 3.435417 1.440492 2.622834 3.717372 0.000000 1.399384 5.864880 4.664258 9.445608 8.280369 10.710982 8.615683 9.544298 10.964307 9.991497 6.933094 2.261456 2.273740 1.389992 3.600426 0.000000 10.523375 5.854098 6.951289 2.170517 3.441897 1.096502 3.910067 2.719502 2.173369 3.439254 4.682545 9.353310 9.876983 11.302139 8.096053 11.614661 0.000000 6.565397 2.513889 3.916414 3.452207 2.166218 3.907963 1.094718 4.751765 3.440616 2.183578 2.688071 5.834298 6.907678 8.107152 4.394037 7.895950 5.004465 0.000000 8.312455 4.237906 4.728361 2.189727 2.927728 3.279613 4.267594 1.106136 4.512571 4.911488 2.983578 6.973829 7.145167 8.570823 6.024950 9.154616 3.491434 5.018534 0.000000 9.732376 5.394581 6.085563 2.168962 3.491197 2.611267 4.642901 1.102857 4.023304 4.859397 4.071014 8.410183 8.629031 10.065261 7.378845 10.624881 2.324074 5.605003 1.782128 0.000000 8.313032 4.238356 4.728924 2.189713 2.927906 3.279408 4.267702 1.106141 4.512405 4.911453 2.983953 6.974422 7.145759 8.571424 6.025528 9.155211 3.491119 5.018713 1.780273 1.782128 0.000000 10.765056 6.189764 7.545886 3.456091 3.934095 2.176931 3.433682 4.714474 1.095853 2.184103 5.400431 9.826072 10.648001 11.996095 8.424114 12.022037 2.498435 4.353141 5.401300 4.687759 5.401069 0.000000 9.058141 4.935909 6.364475 3.955603 3.456823 3.442522 2.173836 5.476441 2.183233 1.095451 4.678064 8.358395 9.410414 10.629305 6.918031 10.405063 4.344976 2.524211 5.988350 5.931681 5.988313 2.519300 0.000000 6.043683 2.095906 2.408976 2.742366 2.222985 4.150280 3.494960 2.598190 4.944314 4.682915 1.102434 4.721966 5.054665 6.490399 3.723290 6.950913 4.849991 3.784204 2.406430 3.691062 2.406920 6.022414 5.638423 0.000000 3.339542 4.476005 3.056167 7.280998 6.466788 8.675595 7.301832 6.951318 9.305061 8.690924 5.000592 2.207654 1.087364 2.273619 3.041767 3.330880 9.392644 6.972403 6.468639 7.950313 6.469222 10.400869 9.408401 4.545732 0.000000 3.335606 6.773707 5.374116 9.946895 9.006338 11.316371 9.648002 9.701325 11.823328 11.053407 7.553959 3.339997 2.266546 1.088113 4.752341 2.212853 12.087924 9.122402 9.207808 10.708395 9.208407 12.914372 11.638290 7.241740 2.759263 0.000000 2.594154 2.453170 2.122463 6.162570 4.803356 7.230354 4.806737 6.737270 7.229100 6.130401 3.766014 2.183542 3.537554 4.410500 1.102870 3.957765 8.245244 3.980457 6.572507 7.831222 6.573043 8.240094 6.464347 4.321245 4.096805 5.489574 0.000000 2.111540 6.779983 5.654788 10.422999 9.213136 11.656385 9.449446 10.582244 11.836355 10.800486 7.906144 3.265531 3.351809 2.283435 4.507244 1.086463 12.586474 8.662272 10.203071 11.668842 10.203665 12.876595 11.139767 7.984739 4.393068 2.788261 4.682168 0.000000 1.8392712 0.1656779 0.1521334 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= 176 176 176 176 176 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 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= 7260 NPrTT= 37500 LenC2= 6114 LenP2D= 20120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.42D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 176 176 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.121011395834 -686.193395598172 -0.072384202338 -686.273209243720 -0.079813645548 -685.910880659229 0.362328584491 -686.287491857214 -0.376611197986 -686.326039915156 -0.038548057941 -686.327202515969 -0.001162600814 -686.327254033778 -0.000051517809 -686.327260043533 -0.000006009755 -686.327230202763 0.000029840770 -686.327229803751 0.000000399012 -686.327230413323 -0.000000609572 -686.327230432015 -0.000000018692 -686.327230444396 -0.000000012381 -686.327230445712 -0.000000001316 -686.327230445842 -0.000000000130 -686.327230445844 -0.000000000002 -686.327230445853 -0.000000000008 -686.327230446 18 6.835738892076e+02 -3.438477783959e+03 1.148355899612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18033080e-01 -5.59114876e-01 4.77307049e-05 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000298998 -0.002902827 0.000001442 -0.002828586 0.017110116 0.000004737 -0.000745624 -0.019742360 -0.000006375 -0.005620667 -0.005770327 0.000000161 0.013920929 -0.002961449 -0.000004635 -0.002745137 -0.003345018 0.000001265 0.005578667 0.014104798 0.000000590 0.002150719 -0.012883396 0.000002833 -0.012955451 0.003653957 -0.000000800 0.002278158 0.009324154 -0.000001022 -0.016026254 -0.004862815 0.000007247 -0.020810792 0.022004192 0.000010631 0.010525300 -0.007894302 -0.000001789 -0.007241733 -0.008122377 -0.000004817 0.017768362 0.000332145 -0.000008238 0.000632824 0.011276028 0.000003923 -0.002877780 -0.003983572 0.000001592 0.001858181 -0.002065279 0.000000527 0.003331553 -0.002284366 0.002484703 -0.003796057 0.001049878 -0.000000107 0.003330899 -0.002286089 -0.002488799 -0.004272286 0.001364407 0.000000086 -0.001009786 0.004894413 -0.000000048 0.007703436 0.002610165 -0.000001698 -0.006068206 -0.006072532 -0.000001099 0.009326416 -0.005605660 -0.000001473 -0.005827275 -0.001975679 -0.000000731 0.014121193 0.005033796 0.000001893 0.022004192 0.007113671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.334411611322 -686.334420390072 -0.000008778750 -686.334418485430 0.000001904641 -686.334420902196 -0.000002416765 -686.334420960480 -0.000000058284 -686.334420965145 -0.000000004665 -686.334420966244 -0.000000001099 -686.334420966428 -0.000000000184 -686.334420966440 -0.000000000012 -686.334420966423 0.000000000017 -686.334420966 10 6.829971460596e+02 -3.422679686836e+03 1.140812991383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|28 H 1S|2S 1.13241 0.85925 0.95986 0.89425 1.00159 1.19998 1.21287 0.16814 0.35278 0.45447 1.15998 0.83002 0.90323 0.83004 0.86478 1.13224 0.84438 -0.02235 0.24786 0.29365 1.15999 0.83007 0.90690 0.80796 0.86341 1.12865 0.84642 -0.02440 0.24819 0.29396 1.17443 0.81393 0.75786 0.40725 0.92042 0.89763 0.74441 -0.12942 -0.13325 0.21030 1.17435 0.81388 0.75342 0.46184 0.90073 0.92045 0.78867 -0.10731 -0.19096 0.22320 1.17440 0.81406 0.75360 0.53811 0.92166 0.92484 0.76514 0.12391 0.13717 0.25567 1.17440 0.81399 0.75600 0.55546 0.94612 0.92519 0.73314 0.10497 0.11906 0.22425 1.17418 0.81430 0.72177 0.74105 0.93794 0.87016 0.92550 0.26713 0.15053 0.22279 1.17444 0.81414 0.75875 0.52023 0.93871 0.91641 0.74047 0.12618 -0.00820 0.24121 1.17440 0.81415 0.75354 0.53316 0.91482 0.93786 0.75720 -0.03353 0.13843 0.24917 1.17445 0.81393 0.77399 0.54498 0.91043 0.94079 0.72085 0.07030 0.20060 0.22032 1.17444 0.81404 0.77710 0.32501 0.85373 0.81735 0.86709 -0.11169 -0.06727 0.22196 1.17436 0.81421 0.75584 0.52004 0.89719 0.94182 0.78445 0.06629 0.15599 0.23813 1.17437 0.81425 0.75642 0.48206 0.91656 0.91349 0.79669 0.07451 0.05881 0.26340 1.17442 0.81406 0.77485 0.50025 0.89366 0.95096 0.74403 0.07913 0.20986 0.20891 1.17448 0.81417 0.77680 0.45873 0.79223 0.90892 0.83323 0.07760 0.08343 0.23540 0.51666 0.25235 0.51180 0.21478 0.50752 0.25646 0.51169 0.25776 0.50752 0.25645 0.51579 0.25520 0.51565 0.25368 0.51210 0.23428 0.50817 0.21317 0.50986 0.23277 0.50534 0.23793 0.50962 0.22660 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.235594 -0.083808 -0.061142 0.336438 0.261729 -0.408567 -0.352590 -0.825375 -0.222346 -0.239205 -0.370655 0.328241 -0.348308 -0.250558 -0.350123 -0.154991 0.230993 0.273419 0.236015 0.230549 0.236027 0.229002 0.230667 0.253627 0.278667 0.257370 0.256731 0.263787 0.00000 1.34703553e-01 -5.53294695e-01 -5.68248850e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3424 -1.4063 0.0000 1.4474 -62.8290 -84.3421 -99.1002 -0.6582 0.0017 0.0010 19.2614 -2.2517 -17.0097 -0.6582 0.0017 0.0010 96.1169 6.2947 0.0202 -8.5903 -8.0160 0.0125 6.7637 1.7106 0.0048 0.0001 -6454.4227 -811.5861 -112.4745 -52.3408 -0.1105 -62.6888 -0.0183 -0.2061 -0.0169 -1329.8108 -1521.1676 -170.9387 0.0073 -0.0597 10.0468 0 -686.334421 2.955E-9 1.111E-4 14.3203879,-1.6740712,-12.6463167,-0.4893221,0.0012705,0.000734 C01 [X(C13H12N2O1)] 0.1347036 -0.5532947 -0.0000057 @ -0.000004149 -0.000194084 0.000006240 -0.000467035 -0.000149563 0.000000636 0.000431628 0.000061471 -0.000002051 0.000068049 0.000031252 -0.000001068 -0.000232153 0.000002530 -0.000005787 -0.000061667 -0.000052480 0.000001631 0.000117190 -0.000127366 -0.000000995 0.000014521 0.000180316 -0.000001300 -0.000008131 -0.000010286 -0.000000129 -0.000034107 0.000051581 0.000000334 0.000363575 0.000095035 0.000014280 0.000324280 0.000097033 -0.000003908 -0.000112472 -0.000049180 0.000007003 0.000063729 -0.000002178 -0.000003900 -0.000346005 0.000031557 -0.000009332 -0.000026965 0.000062445 -0.000000045 0.000013506 0.000002338 -0.000000026 -0.000032597 0.000044777 0.000000185 -0.000003359 -0.000033393 0.000029037 -0.000009789 -0.000050586 -0.000000309 -0.000002768 -0.000033359 -0.000027863 -0.000010836 0.000017265 -0.000000090 0.000006646 0.000006624 0.000000094 -0.000118060 0.000013921 -0.000003695 -0.000043778 0.000016333 0.000000448 0.000019632 0.000015712 -0.000000606 0.000073591 -0.000045273 0.000001630 0.000017524 0.000017556 -0.000000411 200.1518999999999 AuxInfo=1/0/N:8,9,10,14,6,7,13,16,11,15,4,5,12,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:28ON2N2C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s4;s6;s7s9;s2s5;s1;s12;s13;s3s12;s1s14;s6;s7;s8;s8;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000273964 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:8,9,10,14,6,7,13,16,11,15,4,5,12,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:28ON2N2C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s4;s6;s7s9;s2s5;s1;s12;s13;s3s12;s1s14;s6;s7;s8;s8;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18810.inp" -scrdir="/scratch/" chk=000273964-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273964 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000459 0.000111 0.003067 0.000873 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.155051e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.5351210256 184 432 184 56 56 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 0 200.1518999999999 AuxInfo=1/0/N:8,9,10,14,6,7,13,16,11,15,4,5,12,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:28ON2N2C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s4;s6;s7s9;s2s5;s1;s12;s13;s3s12;s1s14;s6;s7;s8;s8;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688750 0.000000 3.652909 1.429516 0.000000 8.370092 3.731138 4.781608 0.000000 7.125553 2.436943 3.671399 1.434874 0.000000 9.572993 4.885073 6.067370 1.416476 2.448549 0.000000 7.338371 2.875844 4.295591 2.474031 1.426728 2.813588 0.000000 8.633968 4.309756 4.984910 1.521337 2.588370 2.537747 3.885672 0.000000 9.725868 5.115556 6.458433 2.469472 2.838273 1.412756 2.438349 3.850668 0.000000 8.693180 4.281070 5.698550 2.860154 2.464495 2.448479 1.405432 4.381055 1.416248 0.000000 5.857786 1.323941 2.273558 2.516866 1.466403 3.797749 2.505596 2.986218 4.304584 3.799668 0.000000 1.421292 3.640313 2.402892 7.184154 6.033149 8.455456 6.456562 7.320138 8.755418 7.852024 4.672265 0.000000 2.293616 4.515960 3.108670 7.721450 6.744078 9.075067 7.391795 7.584115 9.557320 8.797014 5.297186 1.397680 0.000000 2.287460 5.818798 4.455123 9.141350 8.121525 10.482076 8.680257 9.022677 10.911464 10.083441 6.690966 2.285482 1.438840 0.000000 2.427326 2.273613 1.324540 5.944040 4.706041 7.150812 5.032018 6.276125 7.363986 6.421781 3.435418 1.440492 2.622834 3.717372 0.000000 1.399384 5.864880 4.664257 9.445608 8.280369 10.710982 8.615683 9.544298 10.964306 9.991498 6.933095 2.261456 2.273739 1.389991 3.600425 0.000000 10.523375 5.854098 6.951289 2.170517 3.441897 1.096502 3.910067 2.719502 2.173369 3.439254 4.682545 9.353310 9.876984 11.302139 8.096053 11.614661 0.000000 6.565397 2.513889 3.916414 3.452208 2.166218 3.907963 1.094718 4.751765 3.440616 2.183579 2.688070 5.834298 6.907678 8.107152 4.394037 7.895949 5.004465 0.000000 8.312455 4.237905 4.728361 2.189727 2.927727 3.279612 4.267594 1.106136 4.512570 4.911488 2.983578 6.973829 7.145167 8.570823 6.024950 9.154616 3.491433 5.018533 0.000000 9.732376 5.394581 6.085564 2.168961 3.491197 2.611267 4.642901 1.102857 4.023304 4.859398 4.071014 8.410183 8.629032 10.065262 7.378845 10.624881 2.324074 5.605003 1.782128 0.000000 8.313032 4.238356 4.728924 2.189713 2.927906 3.279409 4.267702 1.106141 4.512406 4.911454 2.983953 6.974422 7.145759 8.571424 6.025528 9.155211 3.491119 5.018713 1.780273 1.782129 0.000000 10.765056 6.189764 7.545887 3.456091 3.934095 2.176931 3.433682 4.714473 1.095853 2.184103 5.400430 9.826071 10.648002 11.996095 8.424114 12.022037 2.498435 4.353141 5.401299 4.687758 5.401069 0.000000 9.058140 4.935909 6.364475 3.955603 3.456823 3.442523 2.173835 5.476440 2.183234 1.095450 4.678063 8.358395 9.410414 10.629305 6.918030 10.405062 4.344976 2.524211 5.988350 5.931681 5.988313 2.519301 0.000000 6.043682 2.095906 2.408976 2.742366 2.222985 4.150281 3.494961 2.598190 4.944314 4.682916 1.102434 4.721965 5.054665 6.490399 3.723291 6.950913 4.849992 3.784204 2.406429 3.691062 2.406921 6.022414 5.638423 0.000000 3.339541 4.476006 3.056167 7.280999 6.466789 8.675596 7.301833 6.951318 9.305061 8.690925 5.000593 2.207654 1.087363 2.273618 3.041767 3.330879 9.392645 6.972402 6.468639 7.950314 6.469222 10.400869 9.408401 4.545732 0.000000 3.335606 6.773707 5.374116 9.946895 9.006338 11.316371 9.648002 9.701324 11.823327 11.053408 7.553959 3.339998 2.266545 1.088113 4.752341 2.212853 12.087924 9.122401 9.207808 10.708395 9.208407 12.914372 11.638289 7.241739 2.759262 0.000000 2.594154 2.453169 2.122462 6.162570 4.803356 7.230354 4.806736 6.737269 7.229100 6.130401 3.766014 2.183541 3.537555 4.410501 1.102870 3.957765 8.245244 3.980457 6.572506 7.831222 6.573042 8.240094 6.464346 4.321244 4.096805 5.489574 0.000000 2.111540 6.779983 5.654787 10.423000 9.213137 11.656385 9.449447 10.582243 11.836355 10.800487 7.906145 3.265532 3.351809 2.283435 4.507244 1.086464 12.586474 8.662272 10.203071 11.668842 10.203664 12.876595 11.139767 7.984739 4.393067 2.788261 4.682169 0.000000 C13H12N2O 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 0 200.1518999999999 AuxInfo=1/0/N:8,9,10,14,6,7,13,16,11,15,4,5,12,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:28ON2N2C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s4;s6;s7s9;s2s5;s1;s12;s13;s3s12;s1s14;s6;s7;s8;s8;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8392713 0.1656779 0.1521333 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= 7260 NPrTT= 37500 LenC2= 6114 LenP2D= 20120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.42D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 176 176 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.141921254833 -686.209054621011 -0.067133366178 -686.276493369035 -0.067438748024 -685.887757302414 0.388736066621 -686.292274692293 -0.404517389879 -686.332620236780 -0.040345544487 -686.334322073974 -0.001701837194 -686.334412770554 -0.000090696580 -686.334419857657 -0.000007087103 -686.334423216055 -0.000003358398 -686.334422633888 0.000000582167 -686.334422603733 0.000000030155 -686.334422735055 -0.000000131321 -686.334422773195 -0.000000038140 -686.334422780391 -0.000000007196 -686.334422780689 -0.000000000298 -686.334422780700 -0.000000000011 -686.334422780714 -0.000000000014 -686.334422781 18 6.829971537644e+02 -3.422679683331e+03 1.140812985760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022871. 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= 17020 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= 8.24D-15 1.15D-09 XBig12= 1.91D+03 4.15D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 2.81D+02 4.87D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 2.12D+00 1.41D-01. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 1.25D-03 3.74D-03. 65 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 1.99D-07 4.77D-05. 13 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 1.21D-11 3.32D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 2.52D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 416 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.647 4.252 155.494 -0.018 0.006 66.170 845.853 -24.113 323.055 -0.042 0.017 99.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1137.700S 2018-03-12T19:11:35.000+01:00 -18.83949 -14.02218 -14.01960 -9.97050 -9.96782 -9.94602 -9.93670 -9.92466 -9.92213 -9.92013 -9.91860 -9.91179 -9.90729 -9.90712 -9.90539 -9.89800 -1.02731 -0.90789 -0.79439 -0.77135 -0.74075 -0.70770 -0.70095 -0.67703 -0.62690 -0.59765 -0.56774 -0.55088 -0.53186 -0.50475 -0.49740 -0.46834 -0.45423 -0.45181 -0.41961 -0.40579 -0.39979 -0.39651 -0.38141 -0.37878 -0.37176 -0.36788 -0.36138 -0.35452 -0.34628 -0.33074 -0.32032 -0.30806 -0.30155 -0.28027 -0.27940 -0.26000 -0.23204 -0.22339 -0.19246 -0.18707 -0.10483 -0.06118 -0.03639 -0.01387 0.00653 0.04664 0.06568 0.08643 0.09200 0.10596 0.10753 0.11101 0.12021 0.13053 0.13643 0.13777 0.14097 0.14506 0.15723 0.16202 0.16934 0.17109 0.18359 0.18732 0.21608 0.22465 0.23416 0.24104 0.25011 0.26144 0.26425 0.27244 0.27818 0.28530 0.29122 0.29575 0.30520 0.31839 0.32095 0.32870 0.33361 0.34417 0.34954 0.35530 0.35917 0.35948 0.36233 0.37259 0.37507 0.37510 0.38712 0.39673 0.40375 0.40816 0.41054 0.41614 0.43018 0.43074 0.43086 0.43978 0.47134 0.47995 0.48478 0.51752 0.53097 0.53853 0.55900 0.57669 0.58363 0.59493 0.59739 0.60008 0.62046 0.63101 0.63894 0.64829 0.67004 0.68493 0.72909 0.72995 0.75721 0.76844 0.80314 0.81329 0.88121 0.88589 0.88778 0.91233 0.92676 0.95729 0.97580 0.99487 1.00578 1.02531 1.04307 1.06755 1.08039 1.09884 1.11013 1.13394 1.16750 1.18480 1.20541 1.22122 1.23124 1.30253 1.35399 1.36114 1.43293 1.47390 1.53525 1.71752 22.29466 22.30372 22.42344 22.52361 22.55306 22.57412 22.60393 22.62838 22.63330 22.67246 22.70014 22.70176 22.78314 31.48493 31.54431 41.49616 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.235593 -0.083817 -0.061141 0.336460 0.261695 -0.408582 -0.352580 -0.825364 -0.222345 -0.239215 -0.370636 0.328229 -0.348311 -0.250556 -0.350123 -0.154982 0.230997 0.273421 0.236014 0.230548 0.236025 0.228999 0.230668 0.253629 0.278671 0.257368 0.256735 0.263785 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 N C C C C C C C C C C C C C -0.235593 -0.083817 -0.061141 0.336460 0.261695 -0.177585 -0.079159 -0.122777 0.006655 -0.008546 -0.117007 0.328229 -0.069640 0.006813 -0.093388 0.108803 0.00000 1.28308813e-01 5.54802909e-01 6.14974284e-06 4.25646877e+02 4.25168828e+00 1.55493740e+02 -1.75682043e-02 5.72715813e-03 6.61695508e+01 -3.6133 -0.0009 -0.0003 0.0011 2.0984 9.4402 32.5505 43.0420 47.6627 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 32.5297 43.0310 47.6547 100.2298 126.7579 151.0822 155.0537 175.2432 210.4005 220.2253 289.6449 313.4019 374.4998 381.0413 461.2363 469.8025 517.6922 532.5921 548.9150 585.8180 633.8962 650.9911 729.7474 736.9614 773.9578 775.7862 784.9274 828.2089 859.5156 870.3124 885.4133 892.9664 911.2534 959.7052 967.9024 969.8022 983.1273 988.3720 1001.4970 1013.0039 1044.6914 1044.7468 1056.2558 1106.2840 1135.4126 1169.0375 1174.2480 1194.7544 1236.6059 1243.8283 1289.0041 1304.4127 1348.7822 1370.8100 1381.5417 1400.8918 1437.7626 1461.7988 1469.0288 1474.9495 1484.2708 1501.2840 1552.8319 1577.2715 1607.1547 1612.4743 2978.7081 3056.0147 3056.3097 3060.2117 3088.1618 3121.9816 3135.6938 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