Gaussian 09 GINC-KIMIK2109 CBGUSER 000147581 EM64L-G09RevD.01 23-Jul-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 222.1326999999999 0 1 AuxInfo=1/0/N:17,10,11,14,15,16,6,13,7,8,9,12,5,4,3,1,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s5s6;s1;s2s8;s6s8;s7s9;s3s6;s12;s5s13;s1s2;s4s13;s16;s10;s11;s5;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31248.inp" -scrdir="/scratch/" chk=000147581.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000147581 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 10 11 12 13 13 14 15 15 16 17 17 17 8 15 9 15 12 16 7 14 20 7 10 12 11 9 10 11 18 19 13 14 16 21 22 23 17 24 25 26 1.3615 1.4419 1.3615 1.442 1.2246 1.2342 1.4012 1.3671 1.0112 1.4196 1.3995 1.49 1.4008 1.3765 1.3797 1.381 1.0843 1.0851 1.4918 1.3392 1.463 1.0831 1.096 1.0961 1.5089 1.0936 1.0929 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 7 7 14 7 7 10 5 5 6 1 1 9 2 2 8 6 6 8 7 7 9 3 3 6 12 12 14 5 5 13 1 1 1 2 2 22 4 4 13 16 16 16 24 24 25 1 2 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 15 15 15 16 16 16 17 17 17 17 17 17 15 15 14 20 20 10 12 12 6 11 11 9 10 10 8 11 11 8 18 18 9 19 19 6 13 13 14 16 16 13 21 21 2 22 23 22 23 23 13 17 17 24 25 26 25 26 26 101.0473 101.032 121.2258 119.94 118.8339 121.2352 118.8727 119.8921 119.5435 120.8105 119.646 112.2801 125.7466 121.9733 112.3057 125.7274 121.9669 117.2358 122.1639 120.6003 117.9427 121.2528 120.8045 121.2238 121.4392 117.337 118.1128 123.5323 118.3549 124.9082 111.1203 123.9651 113.3349 108.6766 108.6729 108.6732 108.6697 108.7248 120.7028 121.1669 118.1291 111.2238 110.0612 108.7862 110.712 107.1241 108.8407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 15 15 9 9 9 14 14 20 20 7 7 20 20 10 10 12 12 7 7 12 12 7 7 10 10 5 5 6 6 1 1 10 10 1 1 9 9 2 2 8 8 3 3 6 6 12 12 16 16 12 12 14 14 4 4 4 13 13 13 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 8 8 15 15 15 9 9 15 15 15 7 7 7 7 14 14 14 14 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 9 10 2 22 23 8 11 1 22 23 6 11 6 11 13 21 13 21 5 11 5 11 8 18 8 18 3 13 3 13 9 19 9 19 2 11 2 11 6 18 6 18 7 19 7 19 14 16 14 16 5 21 5 21 4 17 4 17 24 25 26 24 25 26 -0.0324 179.9719 0.0477 120.9713 -120.8689 0.022 -179.9546 -0.0438 -120.9693 120.8745 -0.0485 179.9965 179.7551 -0.1998 0.0335 179.1424 -179.7722 -0.6633 -179.987 -0.0315 0.04 179.9954 0.0113 -179.9837 179.9841 -0.0109 -179.9444 -0.0169 0.0822 -179.9903 179.9808 -0.0295 0.0259 -179.9844 0.0072 179.9847 -179.9969 -0.0194 -179.9908 0.0043 0.0139 -179.991 179.973 -0.0167 -0.0014 -179.9911 179.9285 -0.098 0.0011 179.9747 -0.0092 -179.0069 -179.9841 1.0182 30.4175 -149.9673 -149.609 30.0062 -142.3793 94.5462 -24.6211 38.0074 -85.0671 155.7656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 156 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 26 26 26 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= 38059 LenC2= 6445 LenP2D= 21890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.49D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00602 0.01080 0.01291 0.01575 0.01671 0.01746 0.01828 0.01908 0.02168 0.02191 0.02216 0.02228 0.02255 0.02325 0.02332 0.02492 0.03098 0.04277 0.07002 0.07285 0.07547 0.09395 0.11287 0.11889 0.14758 0.15869 0.15978 0.16000 0.16002 0.16055 0.16133 0.22461 0.23096 0.23172 0.24115 0.24362 0.24786 0.24945 0.24991 0.25005 0.25146 0.25730 0.29203 0.31367 0.31762 0.32724 0.33431 0.34144 0.34150 0.34291 0.34493 0.34558 0.35427 0.35494 0.35990 0.36772 0.37402 0.37954 0.42672 0.43276 0.44317 0.45144 0.45791 0.47877 0.48564 0.48743 0.50705 0.54267 0.56151 0.88824 0.89690 RFO step: Lambda=-5.84097899D-08. 1 2 0.00106178 0.00000069 0.00000043 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.67728 2.80135 2.65859 2.82532 2.40274 2.38443 2.65734 2.59959 1.92941 2.69635 2.69879 2.83426 2.69898 2.68481 2.61963 2.62642 2.06546 2.06673 2.81468 2.63049 2.83299 2.06596 2.08457 2.08411 2.90680 2.08796 2.09338 2.08027 1.85027 1.84433 2.13258 2.06720 2.08328 2.08834 2.12760 2.06722 2.06060 2.08889 2.13368 1.91974 2.23472 2.12872 1.93232 2.21767 2.13319 2.05456 2.06706 2.16155 2.02787 2.13363 2.12169 2.09802 2.17567 2.00923 2.08202 2.12743 2.07363 2.15274 2.00782 2.12246 1.87804 1.90813 1.90791 1.89582 1.89607 1.97537 2.13111 2.08805 2.06398 1.95865 1.94209 1.88205 1.88980 1.90939 1.88019 0.00800 -3.13644 -0.01125 2.04468 -2.06734 -0.00560 3.13769 0.01035 -2.05352 2.07409 0.02284 -3.12333 -3.13570 0.00131 -0.00140 3.12061 -3.12589 -0.00388 3.13525 -0.00163 0.00103 -3.13585 0.00329 -3.13550 3.13777 -0.00103 3.07590 -0.04191 -0.05841 3.10697 -3.13791 0.00516 -0.00110 -3.14121 -0.00152 3.13848 -3.14047 -0.00047 -3.14076 -0.00213 -0.00232 3.13631 -3.14130 -0.00118 0.00216 -3.14090 -3.05491 0.10245 0.06170 -3.06413 -0.04331 3.11911 3.08300 -0.03776 0.35780 -2.79465 -2.76810 0.36264 -2.30350 1.85896 -0.19942 0.84867 -1.27205 2.95275 -0.00004 0.00008 0.00001 -0.00007 0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00028 0.00015 -0.00029 -0.00003 -0.00013 -0.00002 -0.00003 -0.00001 -0.00008 0.00005 0.00002 0.00004 -0.00001 -0.00006 -0.00009 -0.00001 -0.00003 -0.00010 -0.00006 0.00014 -0.00005 -0.00003 -0.00006 0.00003 -0.00006 0.00000 -0.00003 -0.00012 0.00003 -0.00004 0.00006 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00007 0.00003 -0.00011 -0.00005 -0.00004 0.00009 0.00006 -0.00005 -0.00001 -0.00002 -0.00004 0.00006 -0.00002 0.00003 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00006 -0.00016 -0.00018 0.00010 0.00011 0.00008 0.00000 0.00003 -0.00002 -0.00015 0.00004 0.00005 0.00003 0.00007 -0.00003 0.00036 0.00029 -0.00052 -0.00045 -0.00058 -0.00027 -0.00018 0.00049 0.00059 0.00036 -0.00034 -0.00035 -0.00080 -0.00081 0.00015 0.00020 0.00062 0.00066 -0.00005 -0.00004 -0.00025 -0.00023 -0.00001 -0.00014 0.00018 0.00005 0.00098 0.00094 0.00079 0.00074 0.00004 0.00003 0.00003 0.00002 -0.00005 -0.00014 0.00001 -0.00008 0.00015 0.00028 0.00007 0.00020 -0.00008 -0.00007 0.00003 0.00004 -0.00115 -0.00121 -0.00110 -0.00116 0.00062 0.00057 0.00067 0.00063 0.00025 0.00065 0.00019 0.00059 0.00079 0.00083 0.00082 0.00040 0.00044 0.00043 -0.00007 0.00020 0.00000 -0.00014 0.00003 0.00001 0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00003 -0.00001 -0.00008 0.00004 -0.00001 0.00001 -0.00002 0.00006 -0.00002 -0.00003 0.00005 0.00005 -0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00003 -0.00012 0.00015 -0.00002 -0.00001 0.00003 -0.00004 0.00004 0.00000 0.00001 0.00013 -0.00014 0.00000 0.00003 -0.00002 -0.00006 -0.00002 -0.00004 0.00005 0.00007 0.00000 0.00005 0.00012 -0.00018 -0.00002 0.00006 -0.00006 -0.00005 -0.00001 0.00008 0.00055 0.00041 -0.00086 -0.00084 -0.00089 -0.00052 -0.00038 0.00085 0.00088 0.00081 0.00004 0.00000 -0.00030 -0.00034 0.00003 0.00004 0.00037 0.00038 -0.00007 -0.00002 -0.00001 0.00003 0.00004 0.00007 -0.00001 0.00002 -0.00012 -0.00008 -0.00006 -0.00003 0.00003 -0.00001 -0.00001 -0.00006 -0.00002 -0.00015 0.00012 -0.00002 0.00014 0.00010 -0.00002 -0.00005 -0.00012 -0.00008 0.00004 0.00008 0.00019 0.00003 0.00016 0.00000 -0.00014 -0.00014 0.00002 0.00001 0.00029 0.00030 0.00013 0.00015 0.00064 0.00068 0.00058 0.00063 0.00067 0.00057 -0.00011 0.00048 0.00015 -0.00043 0.00000 -0.00012 0.00003 -0.00003 -0.00002 -0.00009 0.00004 0.00001 0.00006 -0.00005 -0.00003 -0.00009 0.00000 -0.00002 -0.00010 -0.00006 0.00007 0.00000 -0.00001 -0.00007 -0.00005 -0.00002 -0.00001 -0.00002 -0.00014 0.00009 -0.00007 0.00002 0.00003 0.00003 -0.00001 -0.00003 0.00005 -0.00001 -0.00005 0.00009 0.00002 -0.00011 -0.00006 -0.00007 0.00013 0.00003 -0.00017 0.00014 -0.00004 -0.00005 0.00009 -0.00006 0.00006 0.00000 0.00005 0.00009 -0.00014 0.00003 -0.00001 -0.00002 0.00000 -0.00018 -0.00022 0.00015 0.00018 0.00007 0.00005 0.00015 -0.00020 -0.00017 0.00010 -0.00001 -0.00002 0.00006 0.00005 0.00091 0.00069 -0.00137 -0.00129 -0.00147 -0.00080 -0.00056 0.00133 0.00147 0.00117 -0.00030 -0.00035 -0.00110 -0.00115 0.00019 0.00024 0.00099 0.00104 -0.00012 -0.00006 -0.00026 -0.00020 0.00003 -0.00007 0.00016 0.00007 0.00087 0.00085 0.00073 0.00071 0.00007 0.00002 0.00001 -0.00004 -0.00007 -0.00030 0.00013 -0.00010 0.00028 0.00038 0.00005 0.00015 -0.00020 -0.00015 0.00006 0.00012 -0.00096 -0.00117 -0.00095 -0.00116 0.00048 0.00042 0.00069 0.00064 0.00054 0.00095 0.00032 0.00073 0.00144 0.00151 0.00141 0.00103 0.00111 0.00100 2.67718 2.80183 2.65874 2.82488 2.40274 2.38431 2.65737 2.59956 1.92939 2.69626 2.69883 2.83427 2.69903 2.68477 2.61960 2.62633 2.06546 2.06671 2.81459 2.63043 2.83306 2.06595 2.08457 2.08404 2.90675 2.08794 2.09337 2.08025 1.85013 1.84442 2.13251 2.06723 2.08331 2.08837 2.12760 2.06720 2.06066 2.08888 2.13364 1.91984 2.23474 2.12861 1.93225 2.21760 2.13333 2.05459 2.06690 2.16169 2.02783 2.13359 2.12177 2.09796 2.17573 2.00923 2.08207 2.12752 2.07349 2.15276 2.00782 2.12244 1.87804 1.90795 1.90769 1.89598 1.89625 1.97544 2.13116 2.08820 2.06378 1.95848 1.94219 1.88205 1.88978 1.90946 1.88024 0.00891 -3.13575 -0.01262 2.04339 -2.06881 -0.00639 3.13714 0.01169 -2.05206 2.07526 0.02255 -3.12369 -3.13680 0.00016 -0.00121 3.12085 -3.12490 -0.00284 3.13514 -0.00169 0.00077 -3.13605 0.00332 -3.13557 3.13793 -0.00096 3.07677 -0.04105 -0.05768 3.10768 -3.13784 0.00518 -0.00109 -3.14125 -0.00159 3.13818 -3.14034 -0.00057 -3.14047 -0.00175 -0.00227 3.13645 -3.14151 -0.00133 0.00223 -3.14079 -3.05587 0.10128 0.06075 -3.06529 -0.04284 3.11953 3.08369 -0.03713 0.35833 -2.79370 -2.76778 0.36337 -2.30207 1.86048 -0.19802 0.84970 -1.27094 2.95375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000014 0.004878 0.001062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.463861e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 10 11 12 13 13 14 15 15 16 17 17 17 8 15 9 15 12 16 7 14 20 7 10 12 11 9 10 11 18 19 13 14 16 21 22 23 17 24 25 26 1.4168 1.4824 1.4069 1.4951 1.2715 1.2618 1.4062 1.3756 1.021 1.4268 1.4281 1.4998 1.4282 1.4207 1.3862 1.3898 1.093 1.0937 1.4895 1.392 1.4992 1.0933 1.1031 1.1029 1.5382 1.1049 1.1078 1.1008 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 9 7 7 14 7 7 10 5 5 6 1 1 9 2 2 8 6 6 8 7 7 9 3 3 6 12 12 14 5 5 13 1 1 1 2 2 22 4 4 13 16 16 16 24 24 25 1 2 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 15 15 15 16 16 16 17 17 17 17 17 17 15 15 14 20 20 10 12 12 6 11 11 9 10 10 8 11 11 8 18 18 9 19 19 6 13 13 14 16 16 13 21 21 2 22 23 22 23 23 13 17 17 24 25 26 25 26 26 106.0128 105.6723 122.1876 118.442 119.3633 119.6528 121.9027 118.4432 118.0639 119.6845 122.2511 109.9932 128.0397 121.9668 110.7136 127.0633 122.2231 117.7178 118.434 123.8479 116.1882 122.2481 121.5637 120.2076 124.6566 115.1204 119.291 121.893 118.81 123.3426 115.0398 121.6078 107.604 109.3279 109.315 108.6227 108.6365 113.1806 122.1036 119.6363 118.2572 112.2223 111.2733 107.8338 108.2774 109.4001 107.7271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 15 15 8 8 8 15 15 9 9 9 14 14 20 20 7 7 20 20 10 10 12 12 7 7 12 12 7 7 10 10 5 5 6 6 1 1 10 10 1 1 9 9 2 2 8 8 3 3 6 6 12 12 16 16 12 12 14 14 4 4 4 13 13 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 8 8 15 15 15 9 9 15 15 15 7 7 7 7 14 14 14 14 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 9 10 2 22 23 8 11 1 22 23 6 11 6 11 13 21 13 21 5 11 5 11 8 18 8 18 3 13 3 13 9 19 9 19 2 11 2 11 6 18 6 18 7 19 7 19 14 16 14 16 5 21 5 21 4 17 4 17 24 25 26 24 25 0.4584 -179.7048 -0.6443 117.1515 -118.4496 -0.3206 179.7764 0.5932 -117.6582 118.8368 1.3087 -178.9539 -179.6624 0.075 -0.0801 178.7978 -179.1004 -0.2224 179.6367 -0.0935 0.0591 -179.6711 0.1886 -179.651 179.7808 -0.0589 176.236 -2.4012 -3.3465 178.0162 -179.7891 0.2959 -0.0631 -179.9781 -0.087 179.8215 -179.9354 -0.027 -179.9522 -0.122 -0.1331 179.6972 -179.9834 -0.0678 0.1239 -179.9605 -175.0334 5.8701 3.5349 -175.5616 -2.4817 178.7119 176.6428 -2.1635 20.5002 -160.1218 -158.6005 20.7775 -131.981 106.5108 -11.4262 48.6251 -72.883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1326999999999 AuxInfo=1/0/N:17,10,11,14,15,16,6,13,7,8,9,12,5,4,3,1,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s5s6;s1;s2s8;s6s8;s7s9;s3s6;s12;s5s13;s1s2;s4s13;s16;s10;s11;s5;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409419 0.000000 5.179835 6.295066 0.000000 7.835671 8.506526 2.847834 0.000000 5.520017 4.871346 4.055808 4.696499 0.000000 3.666948 4.102528 2.368861 4.434366 2.437225 0.000000 4.119087 3.675687 3.625359 5.104429 1.401196 1.419559 0.000000 1.361493 2.273953 4.201685 6.696693 4.167941 2.372618 2.767032 0.000000 2.273644 1.361454 4.996588 7.149159 3.677172 2.750103 2.383759 1.376493 0.000000 2.439656 3.576171 2.827131 5.408588 3.725466 1.399472 2.456423 1.379676 2.410289 0.000000 3.577198 2.440602 4.802533 6.493029 2.436423 2.438128 1.400772 2.411382 1.381011 2.838213 0.000000 4.936806 5.592062 1.224640 2.984354 2.831218 1.489967 2.505546 3.746278 4.239905 2.501376 3.792217 0.000000 6.206066 6.439116 2.372937 2.346742 2.399595 2.546905 2.861647 4.918466 5.086849 3.833378 4.261582 1.491754 0.000000 6.354521 6.074557 3.547094 3.481530 1.367102 2.810653 2.412143 4.998692 4.795840 4.210108 3.690682 2.429343 1.339248 0.000000 1.441866 1.441955 6.347053 8.850282 5.830108 4.480071 4.493166 2.164480 2.164283 3.521059 3.522153 5.900234 6.996754 6.885656 0.000000 7.523198 7.893866 2.943858 1.234158 3.705850 3.920747 4.321564 6.283113 6.537874 5.098256 5.719815 2.603220 1.462973 2.407266 8.399628 0.000000 8.692003 8.803670 4.345556 2.393198 4.225241 5.050165 5.154365 7.405194 7.480310 6.316830 6.495684 3.895180 2.549215 2.888236 9.453980 1.508889 0.000000 2.732437 4.418941 2.572631 5.370936 4.614075 2.179441 3.450161 2.145317 3.390085 1.084336 3.922331 2.744838 4.220736 4.871338 4.059916 5.285493 6.602723 0.000000 4.422649 2.737182 5.761607 7.182495 2.695579 3.432000 2.171817 3.393185 2.149297 3.923148 1.085103 4.674955 4.889890 4.058567 4.064500 6.306502 6.899642 5.007119 0.000000 6.074616 5.028749 5.066302 5.515440 1.011162 3.353729 2.097633 4.766647 4.010910 4.546519 2.643622 3.841860 3.287404 2.055424 6.165059 4.461394 4.734680 5.502200 2.475004 0.000000 7.372539 6.897504 4.494151 3.814178 2.027122 3.884567 3.323652 6.011653 5.680549 5.283349 4.463430 3.451086 2.141861 1.083122 7.814538 2.667789 2.599858 5.953688 4.617871 2.248516 0.000000 2.071790 2.071826 6.989725 9.460023 6.513778 5.189420 5.202132 2.917090 2.916872 4.209417 4.210499 6.582859 7.685710 7.574395 1.096009 9.076991 10.189046 4.665952 4.670616 6.816141 8.489534 0.000000 2.071841 2.071879 6.988796 9.558927 6.512436 5.188241 5.200802 2.916428 2.916266 4.208510 4.209504 6.581512 7.684195 7.572872 1.096138 9.075287 10.070145 4.665170 4.669702 6.815753 8.491222 1.781598 0.000000 8.520721 8.495158 4.573732 3.213931 3.973788 4.964472 4.930409 7.230113 7.213050 6.236845 6.194859 3.995316 2.713435 2.792260 9.201594 2.160446 1.093630 6.606682 6.534217 4.401126 2.482151 10.013390 9.727645 0.000000 9.176241 9.091107 5.048069 2.950263 4.317070 5.512038 5.419422 7.853800 7.797160 6.843312 6.707361 4.474960 3.018899 3.019513 9.845839 2.145373 1.092935 7.219750 6.988459 4.659622 2.411116 10.519996 10.523853 1.798887 0.000000 9.469511 9.745565 4.809645 2.539678 5.282512 5.880963 6.132351 8.227131 8.409421 7.063034 7.491562 4.602949 3.418361 3.946699 10.316244 2.130436 1.094629 7.218964 7.942184 5.818446 3.691817 11.063939 10.905270 1.760456 1.779162 0.000000 1.4309193 0.2527702 0.2173693 -10.02730 -9.99078 -9.98098 -9.97800 -9.97722 -9.97382 -9.96948 -9.93331 -9.92700 -9.92187 -9.91198 -9.89203 -1.09078 -1.00250 -0.95648 -0.94489 -0.92686 -0.81700 -0.75464 -0.72962 -0.71375 -0.67260 -0.65721 -0.61768 -0.61014 -0.58167 -0.54814 -0.54230 -0.50437 -0.49339 -0.48039 -0.46891 -0.44290 -0.42137 -0.42056 -0.41793 -0.41554 -0.40112 -0.39704 -0.37505 -0.37111 -0.35945 -0.35830 -0.35514 -0.34925 -0.34080 -0.33321 -0.32548 -0.31149 -0.28879 -0.24317 -0.22102 -0.19895 -0.19196 -0.17330 -0.08127 -0.07519 -0.03367 -0.01719 0.01365 0.04072 0.04799 0.06013 0.06864 0.08615 0.09636 0.11634 0.12314 0.12773 0.13649 0.14530 0.15441 0.16328 0.17220 0.17713 0.18497 0.19893 0.20677 0.21146 0.22246 0.22661 0.23245 0.23490 0.23969 0.24953 0.26369 0.26829 0.27542 0.28016 0.29319 0.30032 0.30544 0.31305 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85924 0.95528 0.89549 0.98137 1.12317 1.33842 0.14673 0.31741 0.45400 1.13234 0.85925 0.95504 0.89364 1.01795 1.09357 1.33202 0.19582 0.27691 0.45383 1.13245 0.85922 0.97214 0.84688 1.33473 1.08235 0.98450 0.42671 0.19903 0.34608 1.13251 0.85916 0.97748 0.86369 1.32656 1.06888 0.98297 0.40480 0.23237 0.32172 1.15905 0.83118 0.82292 0.73065 0.98963 0.99681 1.16087 0.09180 0.16735 0.45162 1.17426 0.81379 0.74845 0.45841 0.92571 0.89910 0.81666 -0.06403 -0.21872 0.24645 1.17429 0.81392 0.75937 0.30817 0.87626 0.90559 0.82387 -0.07716 -0.16108 0.19219 1.17424 0.81383 0.77299 0.27098 0.87207 0.88566 0.87106 -0.04317 0.00897 0.20490 1.17427 0.81385 0.77679 0.26658 0.80566 0.95544 0.85802 -0.07039 0.02973 0.19167 1.17425 0.81401 0.74540 0.57513 0.90364 0.97754 0.77941 0.13686 0.21183 0.20660 1.17418 0.81412 0.73709 0.53648 0.90598 0.94046 0.84039 0.11118 0.21143 0.25993 1.17445 0.81369 0.78198 0.31875 0.92066 0.87927 0.73502 0.06679 0.10208 0.17211 1.17423 0.81385 0.74973 0.41365 0.92057 0.91132 0.83136 -0.06753 -0.18864 0.24134 1.17433 0.81393 0.76002 0.48118 0.85211 0.98852 0.78210 0.14112 0.14604 0.22108 1.17445 0.81398 0.77302 0.60403 0.85492 0.66250 1.04313 0.05693 0.05616 0.22413 1.17453 0.81381 0.78982 0.32090 0.92063 0.84649 0.73401 0.10795 0.06526 0.13638 1.17417 0.81424 0.72885 0.70054 0.92039 0.92112 0.91571 0.21256 0.20378 0.19294 0.50698 0.18432 0.51464 0.22660 0.49913 0.18341 0.52301 0.22417 0.51888 0.23729 0.51888 0.23777 0.51220 0.25555 0.50984 0.25983 0.50737 0.22316 4.1739 8.0297 -0.8132 9.0862 -91.6723 -96.2306 -97.6524 -20.8825 4.4664 2.1146 3.5128 -1.0455 -2.4673 -20.8825 4.4664 2.1146 113.8556 49.7799 2.4276 6.9421 42.5331 -21.7716 6.8672 -6.1433 3.5117 -8.7627 -4616.8168 -829.4303 -136.4228 -270.5647 76.4500 -14.8423 13.3075 -16.3488 -0.4344 -1110.7763 -836.8082 -183.5820 33.5094 -3.0309 9.7529 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 0 222.1326999999999 AuxInfo=1/0/N:17,10,11,14,15,16,6,13,7,8,9,12,5,4,3,1,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s5s6;s1;s2s8;s6s8;s7s9;s3s6;s12;s5s13;s1s2;s4s13;s16;s10;s11;s5;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402799 0.000000 5.243452 6.378532 0.000000 7.918382 8.624832 2.880394 0.000000 5.585332 4.944409 4.150583 4.820055 0.000000 3.769839 4.195776 2.405216 4.451604 2.429234 0.000000 4.179613 3.742497 3.701880 5.195050 1.406204 1.426846 0.000000 1.416758 2.326310 4.208671 6.722666 4.184565 2.408919 2.778858 0.000000 2.324249 1.406867 5.058213 7.226999 3.686690 2.803301 2.392399 1.420742 0.000000 2.519786 3.639280 2.824947 5.415358 3.737907 1.428136 2.468150 1.386248 2.454712 0.000000 3.645314 2.503569 4.903892 6.609799 2.450811 2.500138 1.428237 2.460883 1.389840 2.895747 0.000000 5.031930 5.693117 1.271474 2.991892 2.881209 1.499824 2.558762 3.775001 4.303082 2.515833 3.878936 0.000000 6.283824 6.525242 2.447247 2.418713 2.436197 2.522833 2.889949 4.931232 5.122610 3.832723 4.316730 1.489466 0.000000 6.447060 6.163669 3.670168 3.623034 1.375642 2.812005 2.435306 5.032474 4.827656 4.240115 3.726263 2.486945 1.391995 0.000000 1.482411 1.495092 6.495205 9.030141 5.988318 4.668807 4.648087 2.315911 2.313218 3.676344 3.675477 6.083345 7.166340 7.065870 0.000000 7.625122 8.011124 3.015427 1.261786 3.781579 3.927699 4.385429 6.320702 6.606119 5.119734 5.809922 2.612556 1.499155 2.489261 8.594899 0.000000 8.875699 8.984665 4.488609 2.424400 4.303298 5.114778 5.253405 7.518590 7.604071 6.415827 6.619766 3.967851 2.607112 2.938163 9.727042 1.538211 0.000000 2.875591 4.518017 2.469338 5.281378 4.599938 2.172714 3.448362 2.191845 3.465853 1.092995 3.988308 2.686818 4.158297 4.860000 4.256496 5.230605 6.637914 0.000000 4.495455 2.816697 5.877191 7.321833 2.724398 3.497818 2.214252 3.456991 2.172340 3.989362 1.093668 4.771140 4.957873 4.097952 4.217252 6.410526 7.024682 5.081972 0.000000 6.119141 5.078294 5.171356 5.673019 1.021000 3.350332 2.094622 4.773153 3.995375 4.555754 2.622305 3.902077 3.345183 2.076593 6.296869 4.565006 4.831368 5.493021 2.461537 0.000000 7.490776 7.030710 4.602375 3.936533 2.088221 3.901970 3.383676 6.074028 5.749198 5.329565 4.538682 3.496961 2.174403 1.093257 8.029943 2.714834 2.565095 5.948278 4.704086 2.341171 0.000000 2.120577 2.122611 7.115701 9.598904 6.636895 5.343781 5.321612 3.040048 3.033727 4.337720 4.330972 6.732353 7.813490 7.715185 1.103108 9.220705 10.391048 4.846635 4.795785 6.915622 8.666057 0.000000 2.120230 2.122607 7.109753 9.721667 6.648866 5.357488 5.334513 3.049065 3.042124 4.348821 4.340942 6.745225 7.838892 7.733713 1.102865 9.264779 10.358792 4.855185 4.804191 6.925240 8.687139 1.841446 0.000000 8.871526 8.849562 4.785955 3.225862 4.165607 5.168164 5.171868 7.508025 7.501816 6.485097 6.472176 4.172370 2.847989 2.916843 9.650908 2.207363 1.104899 6.783952 6.807518 4.600696 2.471967 10.398844 10.190563 0.000000 9.199599 9.099128 5.138114 3.079995 4.262164 5.443664 5.370140 7.812593 7.752240 6.805158 6.664847 4.459423 3.004789 2.961680 9.947490 2.197659 1.107767 7.135615 6.945026 4.625727 2.303088 10.543645 10.642668 1.793228 0.000000 9.718936 9.979609 4.998274 2.508864 5.384228 5.995251 6.270435 8.398418 8.586467 7.220250 7.659380 4.716569 3.498998 4.014178 10.649972 2.148277 1.100829 7.314784 8.104096 5.931966 3.656992 11.310487 11.274385 1.800181 1.783700 0.000000 1.3780510 0.2452067 0.2097307 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 38059 LenC2= 6412 LenP2D= 21684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.09D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -816.945559173549 -815.460529027522 1.485030146026 -816.736605405358 -1.276076377836 -817.246741264512 -0.510135859154 -817.254794401267 -0.008053136754 -817.265283780442 -0.010489379176 -817.266205917566 -0.000922137124 -817.266268732391 -0.000062814825 -817.266279385718 -0.000010653326 -817.266335426781 -0.000056041063 -817.266335240129 0.000000186652 -817.266335671388 -0.000000431259 -817.266335704823 -0.000000033435 -817.266335754244 -0.000000049420 -817.266335756249 -0.000000002005 -817.266335756299 -0.000000000050 -817.266335756333 -0.000000000034 -817.266335756313 0.000000000020 -817.266335756 18 8.149823948893e+02 -4.200661021092e+03 1.423403274895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 2818572288 MDV= 2660620762 LenX= 2660620762 LenY= 2660584977 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64212791e+00 3.15913863e+00 -3.19923507e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.015700921 -0.012675248 -0.000836999 0.013615955 0.010034093 0.000486367 -0.007498316 -0.067164014 -0.005819422 -0.018467549 -0.036555374 0.015400313 0.008721731 -0.008996578 -0.000006855 -0.026019842 0.009780778 -0.000033045 0.000248198 -0.001996331 0.000105926 -0.046422285 -0.022571567 -0.000782962 -0.035776441 0.034986686 0.002092958 0.006867347 -0.005095402 -0.000291322 0.004791829 0.015221689 0.000758324 -0.001523755 0.040687785 0.006160925 0.014768567 -0.021895650 -0.004533689 0.007355497 0.048548723 0.000731199 0.075191845 -0.015085390 -0.001414391 0.005361067 0.010125143 -0.005598406 -0.004575219 -0.000440841 -0.009821607 -0.006086939 -0.004742924 -0.000167279 0.002475173 0.006214432 0.000416910 0.004031804 0.006983690 0.000873245 -0.010557009 0.002421332 -0.000382405 0.002369138 -0.000433521 0.006435699 0.002271022 0.000283637 -0.006432979 0.002069232 0.007166541 -0.003301447 -0.003707970 0.007594748 0.003380471 -0.005204001 -0.002396437 0.002580467 0.075191845 0.017976141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.293920484413 -817.293932443236 -0.000011958823 -817.293932359939 0.000000083296 -817.293932497389 -0.000000137449 -817.293932532704 -0.000000035316 -817.293932543147 -0.000000010442 -817.293932543387 -0.000000000240 -817.293932543420 -0.000000000034 -817.293932543423 -0.000000000003 -817.293932543 9 8.135869068262e+02 -4.159243060636e+03 1.403664530218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 2818572288 MDV= 2660620762 LenX= 2660620762 LenY= 2660584977 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85924 0.95455 0.91062 0.94733 1.12664 1.33218 0.16950 0.35167 0.46850 1.13241 0.85924 0.95473 0.90907 0.98957 1.09268 1.32353 0.21780 0.31149 0.46953 1.13254 0.85914 0.97634 0.86549 1.33531 1.04158 0.98666 0.44279 0.21639 0.35837 1.13257 0.85910 0.98080 0.87234 1.32746 1.07450 0.95242 0.41246 0.23493 0.33642 1.15909 0.83117 0.82350 0.74214 0.98627 0.99592 1.14959 0.09316 0.17694 0.44864 1.17432 0.81382 0.74755 0.48890 0.91809 0.89021 0.80788 -0.05625 -0.20724 0.24937 1.17434 0.81393 0.75844 0.34585 0.86332 0.89779 0.82328 -0.08662 -0.16255 0.19533 1.17437 0.81390 0.76942 0.33370 0.84555 0.86472 0.85686 -0.04781 -0.00697 0.21188 1.17439 0.81392 0.77445 0.32417 0.78101 0.94135 0.83732 -0.05732 -0.00820 0.20015 1.17430 0.81403 0.74610 0.58636 0.89146 0.97475 0.77139 0.12473 0.20219 0.21143 1.17422 0.81417 0.73700 0.54884 0.88998 0.93502 0.83997 0.12218 0.19098 0.26521 1.17452 0.81376 0.77868 0.34816 0.90977 0.86666 0.72765 0.06136 0.07832 0.18036 1.17432 0.81392 0.74598 0.47570 0.90594 0.88987 0.82025 -0.07563 -0.20046 0.25656 1.17438 0.81400 0.75891 0.52112 0.84622 0.97067 0.76913 0.12316 0.14466 0.22518 1.17463 0.81397 0.77861 0.62318 0.83030 0.63000 1.03037 0.05706 0.05132 0.21397 1.17463 0.81385 0.78843 0.36221 0.90649 0.85088 0.69923 0.09299 0.04734 0.15720 1.17422 0.81425 0.72586 0.72298 0.90841 0.91017 0.91149 0.21977 0.20696 0.19694 0.50124 0.18983 0.50931 0.23410 0.49449 0.18372 0.51544 0.22584 0.51367 0.24157 0.51368 0.24137 0.50704 0.26035 0.50560 0.27259 0.50502 0.22668 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 O O O O N C C C C C C C C C C C C H H H H H H H H H -0.252647 -0.260065 -0.214611 -0.183013 -0.406414 0.173355 0.376902 0.184387 0.218748 -0.496728 -0.517566 0.060780 0.193544 -0.347424 -0.203414 0.106744 -0.791039 0.308926 0.256595 0.321788 0.258717 0.244764 0.244951 0.232612 0.221810 0.268298 0.00000 1.67398556e+00 3.37705491e+00 -1.09813943e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2548 8.5836 -0.2791 9.5844 -89.2154 -97.2168 -98.2998 -22.1979 3.1105 0.3027 5.6952 -2.3061 -3.3891 -22.1979 3.1105 0.3027 127.0947 58.7866 12.2314 7.7879 45.1062 -9.0223 6.4044 -5.4619 6.4596 -4.6237 -4623.1935 -876.1150 -127.1289 -314.8706 20.9743 -25.9617 -0.1210 -50.5237 -4.5889 -1166.0443 -861.3688 -190.3997 13.7444 -17.4132 6.7312 0 -817.2939325 6.128E-9 2.905E-5 4.234269,-1.7145504,-2.5197185,-16.5036242,2.3125989,0.2250344 C01 [X(C12H9N1O4)] 1.6739856 3.3770549 -0.1098139 @ -0.000094702 -0.000055825 -0.000031845 0.000032906 -0.000061076 -0.000025983 0.000001178 -0.000009725 0.000003122 0.000022178 0.000037341 -0.000010472 -0.000028751 0.000033857 -0.000028914 0.000008175 0.000014217 0.000001880 -0.000016157 -0.000039325 0.000000748 0.000048774 0.000019301 0.000016695 -0.000045491 -0.000028233 0.000010742 0.000034459 -0.000013089 0.000001937 0.000037437 0.000002010 -0.000002798 -0.000005610 0.000042192 0.000000755 0.000014413 -0.000018618 0.000001764 0.000002731 -0.000026014 0.000008196 0.000042548 0.000147189 0.000015492 -0.000043784 -0.000013364 0.000020472 0.000023838 -0.000002098 -0.000001429 -0.000019706 0.000005370 0.000003860 -0.000006000 -0.000004190 -0.000003954 0.000002882 -0.000009340 0.000016166 -0.000002700 0.000003104 -0.000007711 -0.000010328 -0.000006224 0.000003819 -0.000005574 -0.000012498 0.000013340 0.000000295 -0.000002373 -0.000001006 0.000003888 -0.000000324 -0.000005444 0.000003100 -0.000002266 0.000000566 222.1326999999999 AuxInfo=1/0/N:17,10,11,14,15,16,6,13,7,8,9,12,5,4,3,1,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s5s6;s1;s2s8;s6s8;s7s9;s3s6;s12;s5s13;s1s2;s4s13;s16;s10;s11;s5;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000147581 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:17,10,11,14,15,16,6,13,7,8,9,12,5,4,3,1,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s5s6;s1;s2s8;s6s8;s7s9;s3s6;s12;s5s13;s1s2;s4s13;s16;s10;s11;s5;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26285.inp" -scrdir="/scratch/" chk=000147581-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 000147581 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000151 0.000030 0.116624 0.030267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.001016e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.6976333100 188 444 188 60 60 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 26 26 26 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 0 222.1326999999999 AuxInfo=1/0/N:17,10,11,14,15,16,6,13,7,8,9,12,5,4,3,1,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s5s6;s1;s2s8;s6s8;s7s9;s3s6;s12;s5s13;s1s2;s4s13;s16;s10;s11;s5;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402799 0.000000 5.243451 6.378533 0.000000 7.918383 8.624833 2.880395 0.000000 5.585333 4.944410 4.150584 4.820056 0.000000 3.769839 4.195777 2.405215 4.451604 2.429235 0.000000 4.179613 3.742497 3.701880 5.195050 1.406204 1.426846 0.000000 1.416758 2.326310 4.208671 6.722667 4.184566 2.408919 2.778857 0.000000 2.324250 1.406868 5.058213 7.226999 3.686690 2.803302 2.392399 1.420742 0.000000 2.519786 3.639280 2.824947 5.415358 3.737907 1.428136 2.468150 1.386248 2.454712 0.000000 3.645315 2.503570 4.903893 6.609799 2.450811 2.500139 1.428237 2.460883 1.389839 2.895747 0.000000 5.031930 5.693117 1.271474 2.991892 2.881209 1.499823 2.558762 3.775001 4.303081 2.515833 3.878936 0.000000 6.283823 6.525242 2.447246 2.418713 2.436197 2.522832 2.889949 4.931232 5.122610 3.832723 4.316730 1.489465 0.000000 6.447061 6.163670 3.670168 3.623033 1.375642 2.812005 2.435307 5.032474 4.827657 4.240116 3.726264 2.486945 1.391995 0.000000 1.482411 1.495092 6.495206 9.030142 5.988318 4.668808 4.648086 2.315911 2.313219 3.676344 3.675477 6.083346 7.166339 7.065871 0.000000 7.625123 8.011125 3.015428 1.261786 3.781580 3.927699 4.385430 6.320702 6.606119 5.119735 5.809923 2.612557 1.499156 2.489261 8.594900 0.000000 8.875700 8.984666 4.488610 2.424401 4.303299 5.114778 5.253406 7.518591 7.604071 6.415828 6.619767 3.967851 2.607113 2.938163 9.727043 1.538212 0.000000 2.875591 4.518017 2.469338 5.281378 4.599938 2.172714 3.448361 2.191845 3.465853 1.092995 3.988308 2.686818 4.158296 4.860000 4.256496 5.230605 6.637914 0.000000 4.495456 2.816698 5.877191 7.321833 2.724397 3.497818 2.214252 3.456991 2.172340 3.989362 1.093667 4.771140 4.957873 4.097952 4.217252 6.410527 7.024682 5.081972 0.000000 6.119141 5.078294 5.171356 5.673019 1.020999 3.350332 2.094622 4.773152 3.995374 4.555754 2.622305 3.902076 3.345183 2.076594 6.296869 4.565006 4.831368 5.493021 2.461537 0.000000 7.490776 7.030710 4.602374 3.936533 2.088221 3.901970 3.383677 6.074027 5.749198 5.329565 4.538682 3.496961 2.174403 1.093257 8.029944 2.714834 2.565095 5.948278 4.704086 2.341171 0.000000 2.120576 2.122610 7.115700 9.598904 6.636895 5.343781 5.321611 3.040047 3.033727 4.337720 4.330972 6.732352 7.813489 7.715185 1.103107 9.220705 10.391048 4.846634 4.795785 6.915622 8.666057 0.000000 2.120229 2.122606 7.109752 9.721667 6.648865 5.357488 5.334512 3.049064 3.042124 4.348820 4.340941 6.745224 7.838891 7.733713 1.102864 9.264779 10.358792 4.855184 4.804191 6.925239 8.687139 1.841445 0.000000 8.871526 8.849563 4.785955 3.225863 4.165607 5.168164 5.171869 7.508026 7.501816 6.485097 6.472177 4.172370 2.847990 2.916843 9.650908 2.207363 1.104899 6.783952 6.807518 4.600696 2.471967 10.398844 10.190563 0.000000 9.199599 9.099128 5.138114 3.079994 4.262164 5.443663 5.370140 7.812592 7.752239 6.805158 6.664847 4.459422 3.004789 2.961680 9.947489 2.197659 1.107767 7.135614 6.945025 4.625726 2.303087 10.543644 10.642667 1.793229 0.000000 9.718936 9.979610 4.998275 2.508864 5.384228 5.995251 6.270436 8.398418 8.586467 7.220250 7.659380 4.716569 3.498999 4.014178 10.649973 2.148277 1.100829 7.314785 8.104096 5.931965 3.656992 11.310487 11.274385 1.800181 1.783700 0.000000 C12H9NO4 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 0 222.1326999999999 AuxInfo=1/0/N:17,10,11,14,15,16,6,13,7,8,9,12,5,4,3,1,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s5s6;s1;s2s8;s6s8;s7s9;s3s6;s12;s5s13;s1s2;s4s13;s16;s10;s11;s5;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3780508 0.2452066 0.2097307 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= 38059 LenC2= 6412 LenP2D= 21684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.09D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -816.970494312614 -815.314533344009 1.655960968606 -816.682474679805 -1.367941335797 -817.274876633209 -0.592401953404 -817.280517672142 -0.005641038933 -817.292472087765 -0.011954415623 -817.293780839395 -0.001308751630 -817.293894014235 -0.000113174840 -817.293906157470 -0.000012143235 -817.293907924521 -0.000001767051 -817.293930876777 -0.000022952256 -817.293930698725 0.000000178052 -817.293931107920 -0.000000409194 -817.293931159763 -0.000000051844 -817.293931200553 -0.000000040790 -817.293931204927 -0.000000004373 -817.293931205176 -0.000000000249 -817.293931205224 -0.000000000048 -817.293931205223 0.000000000001 -817.293931205 19 8.135869218363e+02 -4.159242986972e+03 1.403664500620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207696. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.48D-15 1.23D-09 XBig12= 7.11D+02 1.86D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.48D-15 1.23D-09 XBig12= 2.06D+02 2.44D+00. 78 vectors produced by pass 2 Test12= 9.48D-15 1.23D-09 XBig12= 1.61D+00 1.40D-01. 78 vectors produced by pass 3 Test12= 9.48D-15 1.23D-09 XBig12= 1.60D-03 4.56D-03. 70 vectors produced by pass 4 Test12= 9.48D-15 1.23D-09 XBig12= 3.58D-07 6.21D-05. 15 vectors produced by pass 5 Test12= 9.48D-15 1.23D-09 XBig12= 3.19D-11 6.11D-07. 2 vectors produced by pass 6 Test12= 9.48D-15 1.23D-09 XBig12= 4.45D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 399 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.690 -3.434 152.475 -0.361 -0.020 68.084 473.057 -54.393 417.878 -4.122 -0.144 106.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1382.800S 2017-07-23T20:38:00.000+02:00 -18.83467 -18.82771 -18.74099 -18.72564 -14.08630 -10.03538 -9.99865 -9.98906 -9.98623 -9.98465 -9.98222 -9.97825 -9.94326 -9.93412 -9.92768 -9.92602 -9.89831 -1.04990 -0.96692 -0.93959 -0.92986 -0.91893 -0.80950 -0.74824 -0.72507 -0.70972 -0.66736 -0.65387 -0.61226 -0.59601 -0.58338 -0.54379 -0.53515 -0.49864 -0.47966 -0.47856 -0.46794 -0.44140 -0.42526 -0.42052 -0.41816 -0.41367 -0.39704 -0.39103 -0.37326 -0.36850 -0.35422 -0.34496 -0.34134 -0.33582 -0.33406 -0.33062 -0.32359 -0.30833 -0.28675 -0.24151 -0.22316 -0.20128 -0.19572 -0.17319 -0.09071 -0.08229 -0.04206 -0.02611 0.00691 0.00823 0.03425 0.04926 0.05529 0.07662 0.08646 0.10621 0.11355 0.11598 0.12792 0.14123 0.15006 0.16133 0.16359 0.16538 0.16939 0.19146 0.19361 0.20539 0.21482 0.21707 0.22539 0.23306 0.23753 0.24562 0.25673 0.26337 0.26389 0.26751 0.29207 0.29289 0.30096 0.30464 0.31216 0.32108 0.32464 0.34166 0.34623 0.35194 0.35940 0.36620 0.37084 0.39098 0.39494 0.39926 0.39976 0.41580 0.42362 0.43571 0.45778 0.46720 0.47554 0.48834 0.50144 0.50284 0.52065 0.52917 0.54966 0.57718 0.59356 0.60432 0.61072 0.61663 0.64417 0.67738 0.69861 0.71804 0.73628 0.76035 0.76851 0.78897 0.79256 0.79655 0.81520 0.82856 0.83207 0.83464 0.85463 0.86599 0.89512 0.92428 0.93714 0.95681 0.96824 0.97934 0.99285 1.02569 1.06060 1.06925 1.07431 1.10122 1.10798 1.11770 1.12071 1.16035 1.17934 1.19767 1.22045 1.29870 1.31861 1.38170 1.43544 1.66527 1.71269 1.74379 1.75174 22.23962 22.42619 22.44961 22.51581 22.54486 22.55714 22.60526 22.61758 22.66538 22.69115 22.70473 22.76192 31.46657 41.51268 41.52864 41.55036 41.58208 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 O O O O N C C C C C C C C C C C C H H H H H H H H H -0.252655 -0.260075 -0.214612 -0.183011 -0.406396 0.173354 0.376871 0.184387 0.218759 -0.496738 -0.517544 0.060783 0.193549 -0.347423 -0.203394 0.106732 -0.791039 0.308933 0.256591 0.321786 0.258714 0.244763 0.244946 0.232611 0.221808 0.268300 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 17 O O O O N C C C C C C C C C C C C -0.252655 -0.260075 -0.214612 -0.183011 -0.084609 0.173354 0.376871 0.184387 0.218759 -0.187805 -0.260953 0.060783 0.193549 -0.088709 0.286314 0.106732 -0.068320 0.00000 -1.63660143e+00 3.39281721e+00 1.70761507e-01 2.61689796e+02 -3.43432785e+00 1.52474650e+02 -3.61357321e-01 -2.03487513e-02 6.80835748e+01 -27.1293 -6.0107 0.0006 0.0010 0.0010 4.2414 8.6263 33.1077 42.7166 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 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 -26.5403 33.0079 42.7061 100.6913 118.0316 141.3113 146.2430 217.7427 244.4171 272.7813 287.1007 328.9485 356.2346 392.0564 403.9506 460.7266 506.2499 514.9720 545.1613 572.1358 591.5086 604.7980 651.1240 657.4951 680.7153 701.6857 729.0991 746.6549 793.5983 795.9998 837.3885 843.4339 890.8561 896.6203 926.5710 942.8184 976.0642 1008.2465 1019.1455 1064.6121 1078.1285 1119.6701 1153.3122 1161.6350 1210.0000 1250.1556 1277.5036 1290.3329 1352.4553 1361.8204 1368.8067 1392.4361 1445.2094 1449.6971 1466.0610 1469.2777 1486.7977 1524.6175 1538.8003 1594.9996 1609.0997 1628.2691 1636.1940 2977.5729 3021.5335 3067.0425 3102.5080 3120.6810 3163.2959 3167.6256 3180.9929 3554.7310 2.2971 4.3883 7.5680 8.6316 1.0762 5.3398 6.7083 6.5678 7.2403 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