Gaussian 09 GINC-KIMIK2023 CBGUSER 000149047 EM64L-G09RevD.01 31-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 226.16599999999988 0 1 AuxInfo=1/0/N:18,15,16,11,12,14,10,4,9,17,7,5,13,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s1s2;s17;s4;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26547.inp" -scrdir="/scratch/" chk=000149047.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149047 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R30 R31 R32 R33 1 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 18 18 18 3 17 17 13 28 5 7 19 20 6 9 8 10 8 11 12 13 21 14 22 15 23 16 24 14 25 16 26 27 18 29 30 31 1.3603 1.3656 1.224 1.4127 1.0129 1.5144 1.5144 1.0938 1.0938 1.413 1.3839 1.4471 1.3848 1.4131 1.3838 1.3849 1.3961 1.0848 1.3982 1.0849 1.3961 1.0843 1.3983 1.0849 1.4055 1.088 1.4055 1.0868 1.0869 1.4988 1.0928 1.0929 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 1 1 13 5 5 5 7 7 19 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 11 11 16 12 12 15 1 1 2 17 17 17 29 29 30 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 13 28 28 7 19 20 19 20 20 6 9 9 8 10 10 8 11 11 7 12 12 13 21 21 14 22 22 15 23 23 16 24 24 9 14 14 13 25 25 16 26 26 15 27 27 2 18 18 29 30 31 30 31 31 110.8725 120.1386 119.3012 120.0012 101.7595 110.743 110.7523 110.7475 110.7485 111.6858 110.4941 128.0045 121.5014 108.6306 120.5297 130.8397 110.4911 128.0095 121.4994 108.6248 130.8482 120.527 117.9517 119.6929 122.3553 118.2603 121.6316 120.1081 117.9574 121.322 120.7206 118.2617 121.6392 120.0992 119.669 119.5223 120.8087 120.9482 118.8992 120.1527 120.8112 119.7028 119.4861 120.9434 119.612 119.4446 126.6037 109.3902 124.006 109.8329 109.8329 109.3612 110.6602 108.572 108.5475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 17 17 3 3 1 1 28 28 7 7 19 19 20 20 5 5 19 19 20 20 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 3 3 9 9 11 11 26 26 1 1 1 2 2 2 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 3 3 17 17 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 18 13 28 2 18 9 14 9 14 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 21 13 21 7 12 7 12 14 22 14 22 6 12 6 12 15 23 15 23 16 24 16 24 3 14 3 14 13 25 13 25 16 26 16 26 15 27 15 27 10 25 10 25 12 27 12 27 29 30 31 29 30 31 -179.9986 8.5741 0.088 -179.9995 3.8686 -176.1056 175.2356 -4.7387 -0.0024 179.9764 -117.7622 62.2166 117.7626 -62.2585 0.0062 -179.9747 117.7628 -62.2181 -117.7616 62.2575 -0.002 179.9784 -179.9825 -0.0021 -179.9648 -0.06 0.0119 179.9167 0.006 179.9663 -179.9717 -0.0114 -0.0073 -179.9866 179.9682 -0.0111 -0.0077 -179.9729 179.9746 0.0095 179.9762 -0.0165 -0.0028 -179.9955 -179.9651 0.0329 -0.0088 179.9892 -179.9865 -0.0126 0.1114 -179.9146 0.0066 -179.989 179.9862 -0.0094 -0.0041 -179.9943 179.9887 -0.0016 0.002 179.9957 -179.996 -0.0023 179.9774 -0.0271 0.0034 179.999 0.0046 -179.9891 179.9948 0.0011 -61.1537 60.7712 179.7938 118.7616 -119.3136 -0.291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7778 LenP2D= 25624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.94D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00218 0.00497 0.00896 0.01374 0.01545 0.01692 0.01759 0.01845 0.01969 0.02053 0.02058 0.02088 0.02092 0.02096 0.02199 0.02205 0.02211 0.02219 0.02228 0.02230 0.02489 0.04221 0.04461 0.04894 0.06600 0.07155 0.07615 0.08504 0.09303 0.11300 0.15053 0.15730 0.15949 0.16000 0.16000 0.16003 0.16034 0.16049 0.16167 0.16605 0.18076 0.21999 0.22299 0.22596 0.22730 0.23032 0.23922 0.24079 0.24486 0.24644 0.25003 0.26986 0.27111 0.30256 0.30363 0.31666 0.33520 0.34366 0.34384 0.34514 0.34609 0.34735 0.35089 0.35182 0.35235 0.35408 0.35434 0.35459 0.35556 0.37208 0.37715 0.40383 0.41711 0.42766 0.42863 0.43739 0.44266 0.44819 0.45754 0.46165 0.46781 0.47422 0.47539 0.47922 0.54197 0.91754 RFO step: Lambda=-5.68429840D-08. 1 2 0.00105144 0.00000085 0.00000068 0.00000007 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 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.81833 2.67162 2.36751 2.69172 1.96311 2.88185 2.88315 2.09335 2.09339 2.70098 2.64895 2.78450 2.66938 2.70201 2.65529 2.67062 2.68655 2.06641 2.66435 2.07015 2.68066 2.07180 2.67305 2.07117 2.69143 2.07262 2.67844 2.07073 2.07106 2.84863 2.08690 2.07807 2.08445 1.96466 1.95389 1.85951 2.03176 1.79698 1.95172 1.95086 1.95314 1.95339 1.86013 1.91717 2.24901 2.11699 1.89786 2.09165 2.29366 1.91875 2.26004 2.10439 1.89402 2.28804 2.10112 2.06863 2.12576 2.08879 2.08339 2.11264 2.08703 2.07707 2.10929 2.09682 2.07417 2.11094 2.09808 2.11841 2.05688 2.10430 2.10116 2.09361 2.08841 2.10272 2.09186 2.08861 2.10690 2.09001 2.08627 2.12637 1.92513 2.23143 1.90826 1.94465 1.90665 1.90767 1.87722 1.91814 2.36614 0.12663 -0.05845 3.06036 0.61991 -2.61223 2.76459 -0.46755 -0.00078 3.13454 -2.10045 1.03486 2.09876 -1.04911 0.00112 -3.13931 2.09982 -1.04061 -2.09668 1.04608 0.00019 -3.13649 -3.13568 0.01082 3.13330 -0.00494 -0.01520 3.12974 0.00054 3.13995 3.13645 -0.00732 0.00777 3.13287 -3.12762 -0.00252 -0.00106 -3.14074 3.13949 -0.00019 3.14101 -0.00072 0.00068 -3.14104 -3.13956 0.00138 -0.00037 3.14058 3.04995 0.00134 -0.09492 3.13966 -0.02148 3.12458 3.13636 -0.00076 -0.00062 3.14124 3.14110 -0.00022 0.00043 3.14142 -3.14052 0.00047 -3.03470 0.10244 0.01711 -3.12894 0.00006 -3.14093 3.14139 0.00039 -2.01192 0.09864 2.22126 1.10516 -3.06746 -0.94484 0.00004 0.00013 -0.00006 0.00006 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -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 -0.00001 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 0.00000 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00006 0.00030 0.00000 0.00018 0.00000 -0.00004 -0.00002 0.00002 0.00002 -0.00006 0.00007 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 0.00009 0.00000 -0.00006 0.00001 0.00006 0.00000 -0.00020 0.00002 0.00004 0.00002 0.00005 0.00000 -0.00012 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00005 0.00000 0.00002 -0.00006 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00010 -0.00022 0.00011 -0.00009 0.00003 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00009 0.00013 0.00001 -0.00007 0.00009 -0.00020 -0.00005 0.00023 -0.00132 -0.00112 0.00020 0.00025 -0.00177 -0.00178 -0.00186 -0.00188 0.00002 0.00006 -0.00007 -0.00003 0.00004 0.00009 0.00002 -0.00004 0.00010 0.00004 -0.00002 -0.00007 -0.00004 -0.00006 -0.00008 -0.00010 0.00010 0.00000 0.00015 0.00005 0.00005 0.00012 0.00007 0.00014 -0.00010 0.00007 -0.00011 0.00005 -0.00004 -0.00010 0.00001 -0.00006 0.00007 0.00006 0.00002 0.00000 -0.00003 0.00000 0.00005 0.00008 -0.00004 -0.00001 0.00005 0.00008 0.00023 0.00017 0.00007 0.00000 0.00003 0.00001 0.00005 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 -0.00017 -0.00010 -0.00018 -0.00012 -0.00003 -0.00003 -0.00002 -0.00001 0.00097 0.00068 0.00098 0.00102 0.00073 0.00103 -0.00010 0.00022 -0.00011 0.00003 0.00001 0.00003 0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00005 0.00002 0.00001 0.00001 0.00004 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00008 0.00002 0.00009 0.00000 0.00001 -0.00006 0.00005 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00005 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00007 -0.00008 0.00016 0.00006 0.00004 -0.00007 0.00012 -0.00003 -0.00012 0.00026 0.00017 -0.00007 0.00019 -0.00012 -0.00018 0.00002 -0.00004 -0.00015 -0.00005 -0.00008 0.00001 -0.00010 -0.00001 0.00007 -0.00001 -0.00001 -0.00009 -0.00001 -0.00009 0.00017 0.00004 0.00009 -0.00005 -0.00021 0.00000 -0.00011 0.00010 -0.00012 -0.00004 0.00003 0.00011 0.00015 0.00010 -0.00002 -0.00007 0.00003 -0.00004 0.00010 0.00003 0.00006 0.00008 -0.00003 -0.00001 -0.00009 -0.00011 0.00000 -0.00002 0.00011 0.00017 -0.00010 -0.00004 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-0.00188 -0.00196 -0.00184 -0.00192 -0.00013 0.00001 -0.00015 -0.00002 -0.00006 0.00008 0.00008 -0.00005 0.00008 -0.00005 -0.00003 -0.00016 0.00013 -0.00002 0.00000 -0.00014 -0.00012 0.00000 0.00004 0.00015 -0.00007 0.00008 0.00010 0.00025 0.00005 0.00017 -0.00013 -0.00002 -0.00001 -0.00015 0.00011 -0.00003 0.00013 0.00013 -0.00001 -0.00001 -0.00012 -0.00011 0.00005 0.00006 0.00006 0.00015 -0.00004 0.00005 0.00014 0.00017 0.00002 0.00006 0.00003 0.00002 0.00003 0.00002 -0.00004 0.00000 -0.00004 0.00000 -0.00017 -0.00021 -0.00024 -0.00028 0.00000 -0.00004 0.00000 -0.00003 0.00055 0.00048 0.00061 0.00088 0.00081 0.00094 2.81817 2.67214 2.36740 2.69193 1.96312 2.88184 2.88315 2.09337 2.09343 2.70094 2.64902 2.78455 2.66943 2.70202 2.65532 2.67064 2.68655 2.06640 2.66434 2.07016 2.68068 2.07181 2.67307 2.07117 2.69143 2.07263 2.67845 2.07074 2.07107 2.84857 2.08697 2.07807 2.08444 1.96460 1.95397 1.85960 2.03156 1.79701 1.95170 1.95093 1.95315 1.95340 1.86003 1.91716 2.24904 2.11698 1.89788 2.09166 2.29363 1.91873 2.26008 2.10438 1.89401 2.28805 2.10112 2.06860 2.12581 2.08877 2.08342 2.11258 2.08707 2.07708 2.10929 2.09681 2.07417 2.11092 2.09810 2.11853 2.05669 2.10437 2.10110 2.09364 2.08843 2.10271 2.09186 2.08861 2.10690 2.09002 2.08627 2.12626 1.92495 2.23172 1.90832 1.94462 1.90666 1.90759 1.87713 1.91824 2.36507 0.12568 -0.05833 3.06080 0.61802 -2.61419 2.76274 -0.46947 -0.00091 3.13454 -2.10060 1.03485 2.09870 -1.04903 0.00120 -3.13936 2.09990 -1.04066 -2.09671 1.04592 0.00032 -3.13651 -3.13568 0.01068 3.13319 -0.00495 -0.01516 3.12989 0.00046 3.14003 3.13655 -0.00707 0.00783 3.13304 -3.12775 -0.00254 -0.00107 -3.14089 3.13960 -0.00022 3.14114 -0.00059 0.00067 -3.14105 -3.13968 0.00127 -0.00032 3.14064 3.05001 0.00150 -0.09496 3.13971 -0.02134 3.12476 3.13639 -0.00070 -0.00059 3.14126 3.14113 -0.00020 0.00040 3.14143 -3.14056 0.00047 -3.03488 0.10223 0.01686 -3.12922 0.00006 -3.14097 3.14139 0.00036 -2.01137 0.09913 2.22187 1.10605 -3.06664 -0.94391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000014 0.005623 0.001052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.766264e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 18 18 18 3 17 17 13 28 5 7 19 20 6 9 8 10 8 11 12 13 21 14 22 15 23 16 24 14 25 16 26 27 18 29 30 31 1.4914 1.4138 1.2528 1.4244 1.0388 1.525 1.5257 1.1078 1.1078 1.4293 1.4018 1.4735 1.4126 1.4298 1.4051 1.4132 1.4217 1.0935 1.4099 1.0955 1.4185 1.0963 1.4145 1.096 1.4242 1.0968 1.4174 1.0958 1.096 1.5074 1.1043 1.0997 1.103 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 1 1 13 5 5 5 7 7 19 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 11 11 16 12 12 15 1 1 2 17 17 17 29 29 30 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 13 28 28 7 19 20 19 20 20 6 9 9 8 10 10 8 11 11 7 12 12 13 21 21 14 22 22 15 23 23 16 24 24 9 14 14 13 25 25 16 26 26 15 27 27 2 18 18 29 30 31 30 31 31 112.5669 111.9496 106.5421 116.4113 102.9592 111.8254 111.7758 111.9065 111.9208 106.5778 109.8457 128.8588 121.2946 108.7394 119.8428 131.4171 109.9363 129.4909 120.5728 108.5194 131.0952 120.3853 118.5238 121.7972 119.6786 119.3697 121.0454 119.5782 119.0074 120.8535 120.1392 118.8409 120.9478 120.2112 121.3762 117.8503 120.5675 120.3874 119.955 119.6571 120.4768 119.8545 119.6687 120.7168 119.7486 119.5346 121.8318 110.3018 127.8514 109.3351 111.4202 109.2427 109.3013 107.5566 109.9012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 17 17 3 3 1 1 28 28 7 7 19 19 20 20 5 5 19 19 20 20 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 3 3 9 9 11 11 26 26 1 1 1 2 2 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 3 3 17 17 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 13 28 2 18 9 14 9 14 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 21 13 21 7 12 7 12 14 22 14 22 6 12 6 12 15 23 15 23 16 24 16 24 3 14 3 14 13 25 13 25 16 26 16 26 15 27 15 27 10 25 10 25 12 27 12 27 29 30 31 29 30 135.5696 7.2551 -3.3492 175.3458 35.5181 -149.6698 158.3992 -26.7887 -0.0447 179.5957 -120.347 59.2934 120.2499 -60.1097 0.0639 -179.8694 120.3105 -59.6228 -120.1309 59.9358 0.0109 -179.7078 -179.6615 0.6199 179.5249 -0.2831 -0.8709 179.321 0.0309 179.9058 179.7055 -0.4196 0.4454 179.5004 -179.1993 -0.1443 -0.0605 -179.9512 179.8798 -0.011 179.9664 -0.0412 0.0392 -179.9684 -179.8837 0.0793 -0.0212 179.9418 174.7493 0.077 -5.4385 179.8892 -1.2306 179.0253 179.7004 -0.0437 -0.0357 179.9798 179.9719 -0.0126 0.0248 179.9903 -179.9384 0.0271 -173.8757 5.8691 0.9803 -179.2749 0.0036 -179.962 179.9881 0.0225 -115.2745 5.6519 127.2687 63.3213 -175.7523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,15,16,11,12,14,10,4,9,17,7,5,13,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s1s2;s17;s4;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314380 0.000000 1.360307 2.596180 0.000000 5.268360 7.466956 5.030343 0.000000 4.170812 6.217787 3.678613 1.514391 0.000000 5.025053 6.782254 4.189297 2.405880 1.412988 0.000000 6.491731 8.567362 6.016417 1.514393 2.349802 2.323183 0.000000 6.363292 8.209293 5.613218 2.405952 2.323155 1.447093 1.413128 0.000000 2.788184 4.885024 2.428449 2.605651 1.383907 2.440337 3.711747 3.641485 0.000000 4.841704 6.199391 3.722081 3.718074 2.429449 1.384816 3.682279 2.575413 2.839600 0.000000 7.806156 9.924233 7.388293 2.605612 3.711656 3.641402 1.383799 2.440342 5.047948 4.950877 0.000000 7.599960 9.306195 6.729334 3.718183 3.682321 2.575552 2.429589 1.384874 4.951039 3.258474 2.839618 0.000000 2.403341 4.007751 1.412733 3.835772 2.382317 2.776746 4.671909 4.202004 1.396078 2.439627 6.053533 5.324384 0.000000 3.677684 4.823600 2.434778 4.264936 2.764660 2.388794 4.659782 3.790905 2.436076 1.398228 6.013292 4.633150 1.405510 0.000000 8.840995 10.847876 8.263968 3.835781 4.671871 4.202022 2.382302 2.776793 6.053600 5.324313 1.396086 2.439658 6.873411 6.567460 0.000000 8.751414 10.573101 7.980267 4.265071 4.659869 3.791080 2.764799 2.388930 6.013498 4.633215 2.436130 1.398309 6.567590 5.987842 1.405530 0.000000 1.365609 1.223982 2.244782 6.631572 5.522500 6.301379 7.852308 7.674477 4.143154 5.960012 9.170952 8.873171 3.573904 4.674655 10.194172 10.062718 0.000000 2.338912 2.407638 3.566661 7.206391 6.333876 7.318114 8.567352 8.605310 4.968740 7.179181 9.807415 9.883997 4.741908 5.980858 10.947050 10.980952 1.498842 0.000000 5.410508 7.630631 5.315487 1.093829 2.159449 3.130927 2.159507 3.131053 2.963035 4.373127 2.963108 4.373277 4.242574 4.807743 4.242732 4.807977 6.738857 7.195563 0.000000 5.384253 7.633596 5.316035 1.093780 2.159528 3.130986 2.159482 3.131018 2.963399 4.373400 2.963328 4.373484 4.243158 4.808257 4.243067 4.808317 6.721894 7.157117 1.810250 0.000000 2.487995 4.778521 2.693964 2.864741 2.139968 3.418148 4.232780 4.460667 1.084848 3.924161 5.461486 5.821885 2.178758 3.432322 6.615067 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85911 0.96477 0.89466 1.04379 1.07680 1.29965 0.14786 0.28678 0.44410 1.13250 0.85920 0.97605 0.84129 1.23903 1.13314 1.02362 0.41197 0.24874 0.38010 1.15901 0.83123 0.81879 0.73081 0.94730 0.85895 1.29998 0.15474 0.09514 0.49396 1.17417 0.81412 0.72301 0.66470 0.87093 0.91474 0.93665 0.17861 0.15849 0.25633 1.17436 0.81368 0.75523 0.40446 0.93728 0.90403 0.75719 -0.13223 -0.16369 0.20525 1.17425 0.81370 0.75258 0.41983 0.91747 0.93092 0.80854 -0.05529 -0.16264 0.22006 1.17434 0.81372 0.75537 0.39102 0.92079 0.91371 0.77147 -0.07515 -0.15053 0.20743 1.17430 0.81367 0.75742 0.40678 0.93144 0.92908 0.78055 -0.06125 -0.13258 0.21449 1.17420 0.81400 0.73811 0.58221 0.93796 0.92860 0.81724 0.16754 0.22517 0.25448 1.17431 0.81400 0.74940 0.53773 0.92530 0.95012 0.76715 0.09631 0.14165 0.23820 1.17431 0.81400 0.74947 0.54600 0.93147 0.94702 0.77130 0.03988 0.21739 0.24251 1.17430 0.81401 0.74940 0.52632 0.92686 0.94669 0.77518 0.05340 0.19985 0.24519 1.17436 0.81404 0.76948 0.25748 0.80836 0.97010 0.81329 -0.07077 -0.26128 0.18862 1.17427 0.81413 0.74264 0.53966 0.92449 0.91211 0.81905 0.16330 0.10715 0.26721 1.17437 0.81414 0.75495 0.50584 0.93843 0.91905 0.76617 0.13240 -0.00993 0.24997 1.17439 0.81411 0.75504 0.51161 0.93423 0.92456 0.76048 0.09244 0.02994 0.24761 1.17451 0.81408 0.81115 0.17521 0.80066 0.92976 0.76013 0.05564 0.05121 0.15429 1.17412 0.81431 0.72858 0.70387 0.93596 0.88622 0.94508 0.20241 0.16304 0.20795 0.51098 0.24176 0.51101 0.24206 0.51757 0.21161 0.52073 0.23391 0.52199 0.23045 0.52172 0.23613 0.51833 0.25501 0.52069 0.25140 0.52072 0.25196 0.48532 0.17821 0.50783 0.24131 0.50788 0.24206 0.50701 0.24015 0.8120 -1.8332 -0.2948 2.0266 -100.6330 -90.8638 -108.7005 -10.7008 -1.4282 -0.5973 -0.5672 9.2020 -8.6347 -10.7008 -1.4282 -0.5973 -57.6920 14.6459 0.3958 -8.2231 -73.2697 -7.3784 14.7239 -3.7698 -0.2680 -0.8583 -7681.9001 -919.7587 -127.9202 -455.6325 -31.8826 42.0917 -2.1465 0.2630 0.8296 -1346.8690 -1385.1126 -195.3562 -7.6217 -0.2009 3.1739 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 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,15,16,11,12,14,10,4,9,17,7,5,13,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s1s2;s17;s4;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331668 0.000000 1.491395 2.666239 0.000000 5.343312 7.353102 5.115316 0.000000 4.218455 6.061083 3.742017 1.525010 0.000000 5.058159 6.532993 4.243442 2.418369 1.429299 0.000000 6.567867 8.390673 6.113565 1.525697 2.386832 2.356696 0.000000 6.421706 7.966709 5.695786 2.420717 2.359509 1.473494 1.429840 0.000000 2.839571 4.798407 2.481670 2.640643 1.401763 2.467643 3.767220 3.694020 0.000000 4.840479 5.878832 3.737292 3.754489 2.459198 1.412576 3.744919 2.630670 2.860518 0.000000 7.909490 9.765619 7.509823 2.651191 3.772576 3.690762 1.405119 2.462232 5.129200 5.028119 0.000000 7.674991 9.036817 6.830727 3.760596 3.746768 2.627919 2.466951 1.413230 5.030686 3.336909 2.859375 0.000000 2.416874 3.846793 1.424397 3.893971 2.426790 2.823272 4.751934 4.275575 1.421661 2.459239 6.155813 5.421790 0.000000 3.676149 4.534480 2.439842 4.324592 2.815347 2.436549 4.741668 3.863295 2.471643 1.409914 6.112087 4.725259 1.424243 0.000000 8.954003 10.653973 8.399301 3.902625 4.756141 4.273065 2.433052 2.820282 6.156206 5.421693 1.418545 2.461295 6.995211 6.683516 0.000000 8.849260 10.327309 8.103870 4.328409 4.743205 3.861216 2.818802 2.434476 6.112862 4.728372 2.461852 1.414518 6.684407 6.098006 1.417369 0.000000 1.413763 1.252831 2.416877 6.633195 5.489093 6.210071 7.816309 7.595296 4.157488 5.818842 9.157114 8.786517 3.535446 4.557055 10.164564 9.998102 0.000000 2.397902 2.481857 3.751332 7.240501 6.327599 7.242546 8.548102 8.535645 5.020644 7.052227 9.810584 9.797907 4.736358 5.886250 10.924945 10.916312 1.507429 0.000000 5.574188 7.735445 5.398123 1.107756 2.192920 3.182521 2.194540 3.185208 3.005703 4.448355 3.021347 4.454279 4.319998 4.901595 4.330150 4.902787 6.934534 7.468618 0.000000 5.388364 7.393177 5.434609 1.107776 2.192317 3.181415 2.194733 3.184189 3.009529 4.444719 3.023322 4.453884 4.317382 4.892722 4.331619 4.903316 6.582557 6.998453 1.776103 0.000000 2.533904 4.772296 2.719675 2.946073 2.185407 3.467840 4.326475 4.543601 1.093496 3.953868 5.587442 5.930829 2.180896 3.458126 6.759407 6.900015 3.891432 4.475816 3.057867 3.068589 0.000000 5.795061 6.571846 4.607602 4.606842 3.460426 2.188953 4.287223 2.956987 3.955938 1.095475 5.416978 3.181219 3.448596 2.170879 5.532345 4.588828 6.666297 7.959656 5.321260 5.315129 5.049226 0.000000 8.272526 10.252705 8.036795 2.947132 4.325008 4.536536 2.180919 3.461185 5.578204 5.924487 1.096348 3.955696 6.751747 6.894825 2.185407 3.454310 9.533918 10.042482 3.067324 3.070491 5.842848 6.410625 0.000000 7.870856 8.993174 6.881783 4.608869 4.283566 2.950337 3.466162 2.188962 5.415646 3.176962 3.955372 1.096014 5.527336 4.579093 3.453438 2.182276 8.894752 10.018953 5.321724 5.321189 6.411347 2.668946 5.051677 0.000000 4.001542 4.288426 2.652501 5.420257 3.912002 3.432500 5.776442 4.788801 3.460600 2.176020 7.122943 5.473845 2.185697 1.096785 7.594218 6.880295 4.608940 6.051393 5.984793 5.971046 4.356573 2.498300 7.945278 5.138851 0.000000 9.983692 11.717441 9.470639 4.818943 5.794859 5.367303 3.427409 3.916014 7.188181 6.511812 2.181876 3.449021 8.072723 7.779274 1.095783 2.178812 11.199155 11.909185 5.143986 5.145941 7.732758 6.584151 2.514504 4.351378 8.685873 0.000000 9.818746 11.190907 9.006295 5.423299 5.777051 4.786139 3.914684 3.429803 7.123663 5.477305 3.449960 2.177255 7.595113 6.879736 2.177506 1.095958 10.932862 11.896442 5.982849 5.983532 7.949826 5.149292 4.352704 2.509834 7.565210 2.500017 0.000000 2.045891 2.086756 1.038832 5.959429 4.520315 4.794082 6.840908 6.266015 3.367235 4.022666 8.245101 7.283365 2.103440 2.621357 9.038607 8.616444 2.354636 3.847989 6.333141 6.264339 3.698719 4.720814 8.841557 7.194575 2.408213 10.124583 9.454210 0.000000 3.100067 2.849217 4.343142 8.124330 7.199909 8.119332 9.461509 9.444475 5.844660 7.873542 10.733392 10.712505 5.494395 6.638124 11.863355 11.850961 2.143423 1.104341 8.258767 7.933913 5.261552 8.767137 10.950059 10.912171 6.714928 12.852435 12.833489 4.371920 0.000000 2.421244 3.349174 3.908676 6.642854 5.915983 6.991171 8.031903 8.192023 4.658102 7.014821 9.230424 9.516535 4.690130 5.974435 10.422299 10.546118 2.166192 1.099668 6.787404 6.325324 3.926756 7.999817 9.361867 9.853382 6.327856 11.365673 11.566580 4.273818 1.797679 0.000000 3.176735 2.797161 4.444790 7.715980 6.827710 7.672940 8.961828 8.926710 5.611231 7.460293 10.195183 10.142181 5.310340 6.341579 11.273113 11.246460 2.141271 1.103045 8.060077 7.368431 5.143442 8.314460 10.433905 10.340701 6.462558 12.243570 12.201502 4.402911 1.780779 1.803268 0.000000 1.3863099 0.1671254 0.1528915 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= 195 195 197 197 197 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7773 LenP2D= 25537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.33D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.177011656354 -783.105776528012 0.071235128342 -783.399696924262 -0.293920396250 -783.403735927145 -0.004039002882 -783.482058795495 -0.078322868351 -783.532905644742 -0.050846849247 -783.533760480902 -0.000854836161 -783.534158661783 -0.000398180881 -783.534176664577 -0.000018002793 -783.534179439398 -0.000002774822 -783.534205499061 -0.000026059663 -783.534205687416 -0.000000188355 -783.534205640671 0.000000046745 -783.534205857663 -0.000000216992 -783.534205872193 -0.000000014531 -783.534205872856 -0.000000000662 -783.534205872903 -0.000000000048 -783.534205872910 -0.000000000007 -783.534205873 18 7.808914823285e+02 -4.179014814777e+03 1.438149548214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19478863e-01 -7.21234181e-01 -1.15990268e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001595088 -0.026146610 -0.002925731 0.003987684 0.045944643 0.001344034 -0.062295969 0.054217577 0.004426102 -0.001710873 0.013300465 -0.000207649 -0.001363340 -0.006336427 0.000252842 -0.006716511 -0.006886859 0.000008868 0.007995392 -0.009166168 0.000187500 0.005240959 -0.004614507 0.000095000 -0.006207934 -0.015901245 0.000456920 0.008489831 0.009228563 0.000198351 -0.000772859 -0.006553802 0.000084702 -0.008574726 0.011430516 -0.000245456 0.032369079 -0.007446139 -0.000842733 0.003257998 0.015323731 -0.000284825 -0.015372681 0.002385563 -0.000122246 -0.009542398 0.002413696 -0.000107508 0.033064927 -0.048428944 -0.001023226 0.003681735 -0.001798461 -0.000306901 0.002007928 -0.009410494 0.002876727 0.002038419 -0.009513987 -0.002587364 0.006284319 -0.003204823 -0.000037988 -0.002801196 0.006261673 -0.000125808 -0.000975842 -0.007841471 0.000111733 0.001232285 0.007390589 -0.000090443 0.004714285 0.004699356 -0.000078044 -0.006250286 -0.001782274 -0.000011521 -0.005382965 0.003353200 -0.000083899 0.013813938 0.002081132 -0.000471574 -0.002570736 -0.007627661 0.002521029 -0.002464785 -0.007387366 -0.003206122 0.003229233 0.002016532 0.000195230 0.062295969 0.013485385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.556600063082 -783.556648520125 -0.000048457043 -783.556648698569 -0.000000178444 -783.556648713211 -0.000000014642 -783.556648867286 -0.000000154075 -783.556648880550 -0.000000013264 -783.556648880688 -0.000000000138 -783.556648880754 -0.000000000067 -783.556648880741 0.000000000014 -783.556648881 9 7.797168910574e+02 -4.149024849571e+03 1.423939725631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -18.848501 -18.781143 -14.066479 -10.047279 -9.953524 -9.924876 -9.915332 -9.911677 -9.910298 -9.910189 -9.909699 -9.909415 -9.907942 -9.905718 -9.903717 -9.903645 -9.903210 -9.903092 -1.042227 -0.960895 -0.831298 -0.803348 -0.760446 -0.722977 -0.699564 -0.688039 -0.674300 -0.638323 -0.626105 -0.578750 -0.556307 -0.536341 -0.522962 -0.516173 -0.476817 -0.462827 -0.454315 -0.434204 -0.430798 -0.417794 -0.408403 -0.400576 -0.392826 -0.390103 -0.384319 -0.376628 -0.372443 -0.364832 -0.359856 -0.345671 -0.336820 -0.327855 -0.320400 -0.311882 -0.303728 -0.293582 -0.291235 -0.263750 -0.253489 -0.227631 -0.222206 -0.217778 -0.176173 -0.066085 -0.057310 -0.044723 -0.027896 -0.023040 0.012125 0.073103 0.078565 0.083847 0.095857 0.099188 0.110709 0.118695 0.125378 0.126883 0.128256 0.132149 0.137369 0.144049 0.157087 0.160290 0.162479 0.180945 0.184938 0.196346 0.205955 0.210083 0.219585 0.228309 0.230807 0.236340 0.242837 0.245556 0.257943 0.260868 0.268530 0.274951 0.283269 0.291737 0.298956 0.301645 0.311411 0.320947 0.331695 0.336027 0.340232 0.345939 0.354735 0.358156 0.367127 0.373032 0.376784 0.384307 0.386055 0.390409 0.393613 0.401471 0.413858 0.417191 0.420788 0.433791 0.438981 0.442641 0.446762 0.466075 0.470476 0.477047 0.490679 0.508255 0.520378 0.526388 0.530841 0.553369 0.561853 0.576739 0.590169 0.601085 0.612328 0.614593 0.620960 0.643837 0.652419 0.665567 0.695061 0.709712 0.720571 0.735278 0.740425 0.770599 0.795359 0.805045 0.829703 0.838713 0.848586 0.891964 0.899776 0.925938 0.934558 0.944231 0.947767 0.969127 0.983789 0.991247 1.004989 1.018310 1.050227 1.073420 1.084331 1.102565 1.113907 1.142926 1.156048 1.182841 1.196915 1.198313 1.208873 1.244077 1.282012 1.364781 1.411562 1.425007 1.456945 1.472192 1.607108 1.657487 22.270862 22.335555 22.449728 22.527947 22.576328 22.587050 22.593120 22.620627 22.648261 22.671006 22.709443 22.733408 22.740888 22.788663 22.818992 31.477912 41.452449 41.491688 29.115991 29.117451 22.047398 15.957928 15.956062 15.955109 15.953178 15.954992 15.953386 15.954648 15.955450 15.952646 15.952303 15.953484 15.955822 15.954567 15.955357 15.956301 2.441950 2.765640 1.974510 1.532580 1.559370 1.527713 1.558225 1.619649 1.626652 1.762894 1.553506 1.586327 1.648735 1.610292 1.524983 1.535311 1.409668 1.183500 1.810957 1.344456 1.393505 1.738465 1.497374 0.901661 1.335247 1.377122 1.312581 1.334434 1.357768 1.388096 1.363999 2.184218 1.444148 1.521692 1.081907 1.450021 1.614631 1.510811 1.447080 1.569550 2.428419 1.160899 1.500793 1.182153 1.582884 1.989216 2.009840 1.347562 1.476524 2.586860 1.860933 1.691172 1.584896 1.181035 1.287197 1.273493 1.171934 1.640120 1.103849 1.231292 1.092744 1.169983 1.815696 1.244627 1.409199 1.221933 1.332206 1.316033 1.228049 1.803900 1.478713 1.259312 1.693320 1.228346 1.181187 1.245810 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80.068244 105.848768 105.845711 7.797168910574D+02 PT7492.100S 2017-07-31T05:53:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.149944 -0.245623 -0.389921 -0.691752 0.344442 0.180588 0.277827 0.186108 -0.639512 -0.394190 -0.433353 -0.411202 0.536321 -0.464015 -0.245400 -0.244425 0.273382 -0.761545 0.247267 0.246932 0.270820 0.245359 0.247554 0.242145 0.226661 0.227903 0.227321 0.336473 0.250869 0.250064 0.252849 0.00000 -9.92488 -9.91533 -9.91168 -9.91030 -9.91019 -9.90970 -9.90941 -9.90794 -9.90572 -9.90372 -9.90365 -9.90321 -9.90309 -1.04223 -0.96089 -0.83130 -0.80335 -0.76045 -0.72298 -0.69956 -0.68804 -0.67430 -0.63832 -0.62611 -0.57875 -0.55631 -0.53634 -0.52296 -0.51617 -0.47682 -0.46283 -0.45432 -0.43420 -0.43080 -0.41779 -0.40840 -0.40058 -0.39283 -0.39010 -0.38432 -0.37663 -0.37244 -0.36483 -0.35986 -0.34567 -0.33682 -0.32785 -0.32040 -0.31188 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13264 0.85896 0.97703 0.90877 1.06890 1.06096 1.20979 0.26688 0.33478 0.40846 1.13254 0.85917 0.97634 0.85960 1.21420 1.08257 1.07883 0.43033 0.23286 0.39477 1.15961 0.83055 0.86296 0.85036 0.91882 0.81540 1.20866 0.10378 0.10537 0.46663 1.17421 0.81414 0.72041 0.69097 0.86218 0.90942 0.92905 0.19094 0.16112 0.24353 1.17439 0.81373 0.75370 0.43387 0.92299 0.89376 0.76361 -0.12758 -0.14674 0.20095 1.17432 0.81375 0.75119 0.46241 0.90328 0.91811 0.79671 -0.05702 -0.15023 0.20643 1.17439 0.81377 0.75393 0.42423 0.91063 0.90244 0.76980 -0.07431 -0.15068 0.19915 1.17436 0.81373 0.75407 0.45519 0.91118 0.91560 0.78098 -0.06099 -0.13725 0.20850 1.17428 0.81401 0.74103 0.59148 0.92096 0.92113 0.80370 0.13462 0.20911 0.24468 1.17436 0.81403 0.74930 0.54812 0.91293 0.93455 0.77041 0.10074 0.13536 0.24299 1.17436 0.81404 0.74852 0.56707 0.91434 0.93502 0.77207 0.04438 0.20975 0.24243 1.17436 0.81404 0.74921 0.54752 0.91081 0.93477 0.77314 0.05821 0.19275 0.24261 1.17440 0.81406 0.76891 0.33582 0.81380 0.95171 0.80711 -0.08783 -0.18623 0.18105 1.17433 0.81412 0.74518 0.55916 0.91829 0.90855 0.79992 0.13256 0.12276 0.25967 1.17442 0.81417 0.75513 0.52119 0.92795 0.90837 0.76502 0.13260 -0.00221 0.24272 1.17442 0.81414 0.75509 0.52304 0.92274 0.91543 0.76324 0.08666 0.03275 0.24631 1.17469 0.81406 0.81811 0.20906 0.78377 0.90948 0.73104 0.08341 0.04725 0.13629 1.17416 0.81437 0.72838 0.71166 0.92894 0.87781 0.94271 0.20104 0.14886 0.21285 0.50525 0.24870 0.50527 0.25078 0.51294 0.21698 0.51587 0.24366 0.51648 0.24363 0.51640 0.24685 0.51403 0.25744 0.51608 0.25941 0.51615 0.25944 0.48461 0.20280 0.50120 0.24274 0.50525 0.23977 0.50203 0.24372 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 29 30 31 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.227171 -0.261205 -0.322150 -0.695977 0.317317 0.181050 0.276634 0.184626 -0.555004 -0.382787 -0.421986 -0.397418 0.427208 -0.434552 -0.239344 -0.233829 0.292845 -0.740785 0.246057 0.243952 0.270083 0.240474 0.239882 0.236756 0.228527 0.224508 0.224409 0.312588 0.256059 0.254986 0.254247 0.00000 1.02756942e-01 -8.25094061e-01 -2.96294693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2612 -2.0972 -0.7531 2.2436 -95.1349 -90.8642 -110.8016 -11.3830 -1.0443 -0.4905 3.7987 8.0694 -11.8681 -11.3830 -1.0443 -0.4905 -22.3061 11.1702 -16.7299 -9.5692 -79.4804 -17.3808 7.3627 -4.4093 -4.7375 16.6669 -7174.0678 -912.4460 -235.2782 -489.8920 48.5498 13.1206 -4.5782 -70.7044 4.5252 -1336.8672 -1402.4557 -214.5699 43.8997 -4.5505 -13.4538 0 -783.5566489 6.483E-9 2.882E-5 2.8242446,5.9993756,-8.8236202,-8.4629579,-0.7763948,-0.3646682 C01 [X(C15H13N1O2)] 0.1027569 -0.8250941 -0.2962947 @ -0.000092227 -0.000078749 0.000048970 -0.000043380 -0.000048172 -0.000002381 0.000045675 0.000035633 0.000014602 0.000002758 0.000014594 -0.000014713 -0.000012700 0.000000073 0.000009852 0.000009942 -0.000018413 -0.000010909 0.000007703 -0.000004562 0.000011087 -0.000007399 0.000000157 0.000012459 0.000002522 -0.000015087 0.000007671 0.000009178 0.000011563 -0.000003865 -0.000003168 -0.000006697 -0.000001509 -0.000003405 0.000005366 -0.000008628 -0.000054043 0.000016593 -0.000024932 0.000013582 0.000000867 0.000005289 -0.000009517 0.000000205 -0.000001453 -0.000007011 -0.000000116 -0.000000638 0.000175685 0.000106387 -0.000035395 -0.000033889 -0.000017346 -0.000003771 0.000002591 -0.000002704 0.000005463 -0.000000353 -0.000012030 0.000002928 0.000005712 0.000002315 0.000000119 -0.000007704 0.000001035 -0.000002402 -0.000000431 -0.000005439 0.000004637 0.000001157 0.000002323 -0.000001806 0.000002544 0.000005132 -0.000000693 -0.000004605 -0.000002568 0.000001260 -0.000004727 -0.000001201 -0.000002522 -0.000009475 0.000010102 -0.000007787 0.000012892 0.000001679 0.000003001 -0.000001046 -0.000002233 -0.000001311 0.000003140 0.000001293 -0.000002626 226.16599999999988 AuxInfo=1/0/N:18,15,16,11,12,14,10,4,9,17,7,5,13,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s1s2;s17;s4;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000149047 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,15,16,11,12,14,10,4,9,17,7,5,13,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s1s2;s17;s4;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17080.inp" -scrdir="/scratch/" chk=000149047-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 000149047 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000171 0.000029 0.023533 0.004893 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.567443e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.8116067846 206 484 206 63 63 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 31 31 31 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 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,15,16,11,12,14,10,4,9,17,7,5,13,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s1s2;s17;s4;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331668 0.000000 1.491395 2.666238 0.000000 5.343312 7.353102 5.115315 0.000000 4.218455 6.061083 3.742017 1.525009 0.000000 5.058159 6.532992 4.243441 2.418369 1.429298 0.000000 6.567867 8.390672 6.113564 1.525697 2.386831 2.356696 0.000000 6.421707 7.966709 5.695786 2.420718 2.359509 1.473495 1.429840 0.000000 2.839571 4.798407 2.481669 2.640643 1.401763 2.467643 3.767220 3.694021 0.000000 4.840478 5.878832 3.737291 3.754489 2.459197 1.412575 3.744919 2.630670 2.860518 0.000000 7.909490 9.765619 7.509823 2.651191 3.772575 3.690763 1.405119 2.462232 5.129201 5.028119 0.000000 7.674991 9.036817 6.830727 3.760596 3.746768 2.627919 2.466951 1.413230 5.030686 3.336909 2.859375 0.000000 2.416874 3.846793 1.424396 3.893971 2.426791 2.823271 4.751934 4.275576 1.421661 2.459239 6.155813 5.421790 0.000000 3.676149 4.534480 2.439842 4.324591 2.815347 2.436549 4.741669 3.863295 2.471643 1.409914 6.112087 4.725259 1.424243 0.000000 8.954003 10.653972 8.399301 3.902625 4.756141 4.273066 2.433052 2.820282 6.156206 5.421693 1.418545 2.461294 6.995211 6.683517 0.000000 8.849261 10.327309 8.103869 4.328410 4.743206 3.861217 2.818802 2.434476 6.112862 4.728372 2.461852 1.414518 6.684407 6.098006 1.417369 0.000000 1.413763 1.252831 2.416877 6.633195 5.489094 6.210071 7.816309 7.595297 4.157487 5.818842 9.157114 8.786517 3.535446 4.557055 10.164564 9.998102 0.000000 2.397902 2.481858 3.751332 7.240501 6.327599 7.242546 8.548101 8.535645 5.020643 7.052226 9.810583 9.797907 4.736358 5.886250 10.924945 10.916312 1.507428 0.000000 5.574187 7.735444 5.398122 1.107755 2.192919 3.182521 2.194540 3.185208 3.005703 4.448354 3.021347 4.454279 4.319998 4.901595 4.330150 4.902787 6.934533 7.468617 0.000000 5.388363 7.393177 5.434608 1.107777 2.192317 3.181415 2.194734 3.184189 3.009529 4.444719 3.023322 4.453884 4.317382 4.892722 4.331620 4.903317 6.582557 6.998452 1.776103 0.000000 2.533903 4.772296 2.719674 2.946073 2.185408 3.467840 4.326475 4.543601 1.093496 3.953868 5.587442 5.930829 2.180896 3.458126 6.759407 6.900015 3.891432 4.475815 3.057866 3.068589 0.000000 5.795061 6.571846 4.607602 4.606842 3.460425 2.188953 4.287223 2.956987 3.955938 1.095475 5.416978 3.181219 3.448596 2.170879 5.532345 4.588829 6.666298 7.959656 5.321259 5.315129 5.049226 0.000000 8.272526 10.252705 8.036795 2.947133 4.325008 4.536537 2.180920 3.461186 5.578205 5.924487 1.096349 3.955697 6.751747 6.894826 2.185408 3.454310 9.533918 10.042482 3.067324 3.070492 5.842849 6.410625 0.000000 7.870855 8.993173 6.881783 4.608868 4.283565 2.950337 3.466162 2.188961 5.415646 3.176962 3.955372 1.096014 5.527336 4.579093 3.453437 2.182276 8.894752 10.018953 5.321723 5.321189 6.411347 2.668946 5.051677 0.000000 4.001543 4.288426 2.652501 5.420257 3.912001 3.432499 5.776442 4.788801 3.460600 2.176019 7.122942 5.473845 2.185697 1.096784 7.594218 6.880295 4.608941 6.051393 5.984792 5.971046 4.356573 2.498300 7.945278 5.138850 0.000000 9.983691 11.717440 9.470638 4.818943 5.794859 5.367303 3.427409 3.916013 7.188181 6.511812 2.181876 3.449021 8.072723 7.779274 1.095783 2.178812 11.199155 11.909185 5.143986 5.145941 7.732758 6.584151 2.514504 4.351378 8.685872 0.000000 9.818746 11.190907 9.006295 5.423299 5.777051 4.786139 3.914684 3.429802 7.123663 5.477305 3.449960 2.177255 7.595113 6.879736 2.177506 1.095958 10.932863 11.896442 5.982849 5.983532 7.949826 5.149292 4.352705 2.509834 7.565209 2.500017 0.000000 2.045891 2.086756 1.038832 5.959428 4.520314 4.794081 6.840907 6.266014 3.367235 4.022665 8.245101 7.283364 2.103440 2.621356 9.038606 8.616444 2.354637 3.847989 6.333140 6.264338 3.698719 4.720813 8.841557 7.194574 2.408213 10.124582 9.454210 0.000000 3.100067 2.849217 4.343142 8.124331 7.199910 8.119331 9.461509 9.444475 5.844660 7.873541 10.733392 10.712506 5.494395 6.638123 11.863355 11.850961 2.143422 1.104341 8.258767 7.933913 5.261552 8.767137 10.950059 10.912171 6.714928 12.852435 12.833489 4.371920 0.000000 2.421244 3.349174 3.908676 6.642854 5.915983 6.991171 8.031903 8.192024 4.658102 7.014821 9.230424 9.516535 4.690131 5.974435 10.422299 10.546118 2.166192 1.099668 6.787404 6.325324 3.926756 7.999817 9.361868 9.853382 6.327856 11.365673 11.566580 4.273819 1.797680 0.000000 3.176735 2.797160 4.444789 7.715980 6.827710 7.672939 8.961828 8.926710 5.611230 7.460293 10.195183 10.142181 5.310339 6.341579 11.273113 11.246460 2.141271 1.103045 8.060076 7.368431 5.143442 8.314459 10.433905 10.340701 6.462558 12.243570 12.201502 4.402911 1.780779 1.803267 0.000000 C15H13NO2 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 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,15,16,11,12,14,10,4,9,17,7,5,13,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s1s2;s17;s4;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3863101 0.1671255 0.1528915 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= 9045 NPrTT= 46777 LenC2= 7773 LenP2D= 25537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.33D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.249045781792 -783.133374166567 0.115671615225 -783.379430460257 -0.246056293689 -783.434188845521 -0.054758385264 -783.547295715284 -0.113106869763 -783.555283158024 -0.007987442741 -783.556300168468 -0.001017010444 -783.556627255760 -0.000327087292 -783.556662491909 -0.000035236149 -783.556664694306 -0.000002202397 -783.556645482260 0.000019212046 -783.556645727074 -0.000000244814 -783.556645675374 0.000000051700 -783.556645804895 -0.000000129521 -783.556645826379 -0.000000021484 -783.556645827126 -0.000000000747 -783.556645827174 -0.000000000048 -783.556645827186 -0.000000000012 -783.556645827 18 7.797169054522e+02 -4.149024927408e+03 1.423939769344e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747244. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.38D-15 1.04D-09 XBig12= 8.60D+02 2.06D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.38D-15 1.04D-09 XBig12= 1.30D+02 2.99D+00. 93 vectors produced by pass 2 Test12= 9.38D-15 1.04D-09 XBig12= 6.94D-01 7.71D-02. 93 vectors produced by pass 3 Test12= 9.38D-15 1.04D-09 XBig12= 2.22D-04 1.22D-03. 73 vectors produced by pass 4 Test12= 9.38D-15 1.04D-09 XBig12= 4.70D-08 2.77D-05. 13 vectors produced by pass 5 Test12= 9.38D-15 1.04D-09 XBig12= 6.88D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 9.38D-15 1.04D-09 XBig12= 1.40D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 460 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.093 -4.685 175.727 8.157 6.387 85.164 570.879 -24.278 386.945 28.887 27.006 141.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1861.300S 2017-07-31T06:01:30.000+02:00 -18.84850 -18.78114 -14.06648 -10.04728 -9.95352 -9.92488 -9.91533 -9.91168 -9.91030 -9.91019 -9.90970 -9.90941 -9.90794 -9.90572 -9.90372 -9.90365 -9.90321 -9.90309 -1.04223 -0.96089 -0.83130 -0.80335 -0.76045 -0.72298 -0.69956 -0.68804 -0.67430 -0.63832 -0.62611 -0.57875 -0.55631 -0.53634 -0.52296 -0.51617 -0.47682 -0.46283 -0.45432 -0.43420 -0.43080 -0.41779 -0.40840 -0.40058 -0.39283 -0.39010 -0.38432 -0.37663 -0.37244 -0.36483 -0.35986 -0.34567 -0.33682 -0.32785 -0.32040 -0.31188 -0.30373 -0.29358 -0.29123 -0.26375 -0.25349 -0.22763 -0.22221 -0.21778 -0.17617 -0.06608 -0.05731 -0.04472 -0.02790 -0.02304 0.01212 0.07310 0.07857 0.08385 0.09586 0.09919 0.11071 0.11870 0.12538 0.12688 0.12826 0.13215 0.13737 0.14405 0.15709 0.16029 0.16248 0.18094 0.18494 0.19635 0.20595 0.21008 0.21958 0.22831 0.23081 0.23634 0.24284 0.24555 0.25794 0.26087 0.26854 0.27496 0.28327 0.29174 0.29895 0.30164 0.31142 0.32095 0.33170 0.33603 0.34023 0.34594 0.35474 0.35816 0.36713 0.37303 0.37679 0.38431 0.38605 0.39041 0.39362 0.40147 0.41385 0.41719 0.42079 0.43379 0.43898 0.44264 0.44676 0.46607 0.47048 0.47705 0.49068 0.50825 0.52037 0.52639 0.53084 0.55337 0.56186 0.57674 0.59017 0.60109 0.61233 0.61460 0.62096 0.64384 0.65242 0.66557 0.69506 0.70971 0.72057 0.73528 0.74042 0.77060 0.79536 0.80505 0.82970 0.83871 0.84858 0.89197 0.89977 0.92594 0.93456 0.94423 0.94777 0.96913 0.98379 0.99125 1.00499 1.01831 1.05023 1.07342 1.08433 1.10256 1.11391 1.14292 1.15605 1.18284 1.19692 1.19831 1.20887 1.24408 1.28201 1.36478 1.41156 1.42501 1.45695 1.47219 1.60711 1.65749 22.27086 22.33556 22.44973 22.52795 22.57633 22.58705 22.59312 22.62063 22.64826 22.67101 22.70944 22.73341 22.74089 22.78866 22.81899 31.47791 41.45245 41.49169 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 29 30 31 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.227175 -0.261212 -0.322154 -0.695970 0.317280 0.181065 0.276635 0.184619 -0.554977 -0.382784 -0.421991 -0.397416 0.427221 -0.434579 -0.239343 -0.233828 0.292866 -0.740795 0.246058 0.243952 0.270082 0.240472 0.239885 0.236755 0.228530 0.224509 0.224410 0.312588 0.256060 0.254988 0.254248 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 18 O O N C C C C C C C C C C C C C C C -0.227175 -0.261212 -0.009567 -0.205959 0.317280 0.181065 0.276635 0.184619 -0.284895 -0.142312 -0.182106 -0.160660 0.427221 -0.206049 -0.014834 -0.009418 0.292866 0.024501 0.00000 -1.03496028e-01 -8.18852712e-01 3.12912706e-01 3.32093206e+02 -4.68549116e+00 1.75726806e+02 8.15697453e+00 6.38699451e+00 8.51641841e+01 -7.8779 -3.3876 -0.0007 -0.0004 -0.0003 4.4252 24.3455 30.1052 59.2100 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3155 30.0503 59.2075 62.4627 85.0419 132.4150 173.0511 185.3036 210.5802 236.5218 265.8373 317.6298 344.4434 405.7502 418.2988 433.7887 444.9679 502.7449 510.9679 537.9843 556.7871 565.5944 594.9513 615.5407 643.6211 682.7465 704.6007 728.2261 738.5239 763.4964 774.3376 819.7271 821.5723 856.3534 866.2808 880.9563 933.2442 939.9752 944.6686 962.8877 967.1648 983.6830 992.6349 999.9983 1025.1064 1041.5196 1097.1583 1128.1816 1131.4641 1149.9783 1168.4120 1179.4503 1186.8967 1201.1182 1225.8972 1267.4488 1293.6085 1308.3849 1368.1343 1387.2543 1389.4542 1419.6159 1429.8410 1443.9169 1454.5514 1456.2141 1457.0340 1465.6099 1493.8029 1584.8918 1590.4402 1620.7486 1628.0736 1654.0439 2982.6434 3009.1833 3027.1327 3099.4566 3120.0017 3123.7558 3127.0228 3138.0636 3140.9731 3147.9079 3160.3762 3163.7988 3326.2272 4.3660 5.1835 1.7025 2.6753 3.0581 3.7297 4.8178 5.0540 8.3010 2.1464 4.3691 4.0727 4.3477 5.6991 2.9209 2.8680 4.1435 3.3830 3.8877 5.6070 3.8134 4.9917 3.3511 5.9799 6.1285 2.3761 3.1203 4.6036 1.6684 4.3021 1.9803 1.9744 2.9812 4.6985 1.4166 1.4588 1.5972 3.1996 1.4379 2.1683 1.8939 1.3335 3.6702 2.7513 2.1195 1.5719 2.0621 1.8857 1.1506 1.4935 1.1377 3.4837 1.7168 1.8622 1.8399 1.9930 1.5579 2.2011 3.4830 2.6104 1.5191 1.4103 1.2409 2.7240 1.0674 1.0767 3.2367 2.8938 3.8461 7.2912 6.5781 7.2725 7.4071 8.1256 1.0607 1.0365 1.0994 1.0973 1.0854 1.0873 1.0894 1.1011 1.0945 1.0966 1.1002 1.0925 1.0760 0.0015 0.0028 0.0035 0.0061 0.0130 0.0385 0.0850 0.1022 0.2169 0.0707 0.1819 0.2421 0.3039 0.5528 0.3011 0.3180 0.4834 0.5038 0.5980 0.9561 0.6965 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