Gaussian 09 GINC-KIMIK2075 CBGUSER 000186165 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 339.6232999999998 0 1 AuxInfo=1/0/N:24,23,21,19,22,17,13,11,18,10,20,15,12,16,14,1,8,9,4,5,6,7,3,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:37ClOOOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;;s2s10;s10;s5s8s11;s3s13;s4s11;s12;s1s15s17;s11;s9s16;s19;s20s21;s2;s3;s8;s13;s17;s19;s21;s22;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12703.inp" -scrdir="/scratch/" chk=000186165.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186165 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 35 16 16 16 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 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 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 R34 R35 R36 R37 R38 1 2 2 3 3 4 4 5 6 7 8 8 8 9 10 10 11 11 11 12 13 13 15 16 17 17 19 19 20 21 21 22 23 23 23 24 24 24 18 12 23 15 24 16 34 14 9 9 10 14 25 20 12 13 14 16 19 17 15 26 18 20 18 27 21 28 22 22 29 30 31 32 33 35 36 37 1.7106 1.382 1.4495 1.3852 1.4536 1.3258 1.0625 1.2393 1.2244 1.2132 1.4304 1.3932 1.0288 1.4695 1.4341 1.394 1.4789 1.4302 1.401 1.3916 1.4056 1.0996 1.3992 1.425 1.4009 1.0886 1.3952 1.0953 1.4021 1.3954 1.0897 1.1 1.0944 1.0944 1.0979 1.0933 1.0972 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 12 15 16 10 10 14 6 6 7 8 8 12 14 14 16 2 2 10 10 10 15 5 5 8 3 3 13 4 4 11 12 12 18 1 1 15 11 11 21 9 9 16 19 19 22 20 20 21 2 2 2 31 31 32 3 3 3 35 35 36 2 3 4 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 34 14 25 25 7 20 20 12 13 13 16 19 19 10 17 17 15 26 26 8 11 11 13 18 18 11 20 20 18 27 27 15 17 17 21 28 28 16 22 22 22 29 29 21 30 30 31 32 33 32 33 33 35 36 37 36 37 37 117.6269 114.0913 113.5305 125.3865 114.9261 119.6652 125.0217 116.2977 118.6805 117.1725 123.9161 118.9106 117.4141 124.0035 118.5823 112.9644 125.5267 121.5085 119.4514 121.48 119.0644 121.1742 120.6317 118.1941 118.7682 120.0444 120.9602 123.8045 116.5649 119.6307 118.5639 121.7562 119.6799 119.5837 119.8135 120.601 121.5237 119.7716 118.7047 121.2858 118.9684 119.7458 120.1199 120.1104 119.7697 120.3973 118.8537 120.749 110.3124 110.1477 101.6741 112.0811 111.124 111.0357 110.3471 101.6605 109.9762 111.1688 111.926 111.309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 12 12 12 24 24 15 15 15 34 34 14 14 25 25 10 10 25 25 6 6 7 7 8 8 13 13 8 8 12 12 16 16 19 19 14 14 19 19 14 14 16 16 2 2 10 10 10 10 26 26 3 3 13 13 4 4 11 11 12 12 27 27 11 11 28 28 9 9 16 16 19 19 29 29 2 2 2 2 2 3 3 3 3 3 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 12 12 23 23 23 15 15 24 24 24 16 16 10 10 10 10 14 14 14 14 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 10 17 31 32 33 13 18 35 36 37 11 20 12 13 12 13 5 11 5 11 16 22 16 22 2 17 2 17 15 26 15 26 5 8 5 8 4 20 4 20 21 28 21 28 18 27 18 27 3 18 3 18 1 17 1 17 9 22 9 22 1 15 1 15 22 29 22 29 21 30 21 30 20 30 20 30 -176.478 3.7519 60.5941 -63.6543 178.5559 -98.0608 87.3626 -61.8562 -179.8773 62.0998 -0.2794 179.7458 -172.4092 7.9243 5.8601 -173.8063 -0.4315 179.5519 -178.6253 1.3581 -179.7163 0.2535 0.3378 -179.6924 0.3993 -179.8201 -179.9169 -0.1363 179.4221 0.1737 -0.2389 -179.4873 0.3612 -179.6223 -179.59 0.4266 -0.1521 179.822 179.8018 -0.2241 -179.9445 0.0535 0.1049 -179.8971 179.7983 -0.2516 0.0465 179.9966 -173.8142 0.711 5.4524 179.9776 -5.8686 173.6446 179.6756 -0.8112 0.1647 -179.8049 -179.8112 0.2192 179.9345 0.4224 -0.0167 -179.5288 0.0228 -179.9605 -179.9752 0.0415 179.9382 -0.0598 -0.0915 179.9104 -0.0303 179.9677 179.953 -0.0489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 222 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 12101 LenP2D= 37713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.28D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00288 0.00919 0.00970 0.01014 0.01182 0.01510 0.01580 0.01645 0.01745 0.01756 0.01795 0.01880 0.01929 0.02011 0.02030 0.02064 0.02076 0.02102 0.02120 0.02128 0.02139 0.02149 0.02154 0.02194 0.02387 0.02561 0.04133 0.09715 0.09966 0.10010 0.10061 0.10597 0.10627 0.14294 0.15161 0.15869 0.15933 0.15955 0.15980 0.16000 0.16004 0.16034 0.16162 0.16173 0.16425 0.16873 0.19312 0.21455 0.22125 0.22840 0.23170 0.23572 0.24005 0.24335 0.24627 0.24853 0.24876 0.24977 0.25058 0.25547 0.26660 0.27545 0.28218 0.28964 0.31117 0.33454 0.33520 0.33751 0.33906 0.33978 0.34030 0.34296 0.34322 0.34404 0.34470 0.34803 0.34852 0.35041 0.36534 0.38114 0.38271 0.38783 0.40307 0.41053 0.41503 0.41847 0.43064 0.43490 0.44272 0.44970 0.45632 0.46035 0.46203 0.46268 0.46832 0.48112 0.49122 0.50166 0.53276 0.65725 0.72033 0.87033 0.96099 1.22641 RFO step: Lambda=-1.93068564D-08. 1 2 0.00035874 0.00000010 0.00000004 0.00000001 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 R34 R35 R36 R37 R38 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 A56 A57 A58 A59 A60 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 3.43425 2.66001 2.77157 2.65619 2.79745 2.56686 1.98508 2.45350 2.45265 2.42876 2.68031 2.59666 1.93591 2.79720 2.70341 2.66653 2.81651 2.73834 2.68003 2.65683 2.67513 2.06080 2.67114 2.70445 2.66540 2.06393 2.65908 2.07182 2.65955 2.66419 2.06585 2.06645 2.09008 2.09015 2.07747 2.08934 2.07848 2.09175 2.05782 2.01224 1.86271 2.24139 1.96607 2.07547 2.16686 2.03723 2.07851 2.01011 2.19084 2.08221 2.04334 2.15597 2.08383 1.99427 2.18212 2.10678 2.10260 2.09655 2.08396 2.11592 2.09730 2.06993 2.06488 2.13775 2.07851 2.12138 2.10625 2.05495 2.07542 2.12165 2.08610 2.09631 2.06581 2.12084 2.12123 2.10654 2.05524 2.12214 2.03945 2.12158 2.08609 2.10042 2.09667 2.09816 2.06302 2.12200 1.93415 1.93391 1.83936 1.92079 1.91733 1.91681 1.93917 1.83680 1.92584 1.91803 1.92181 1.92062 -3.13015 0.00528 1.06718 -1.07038 3.14036 -1.79520 1.41568 -1.06660 3.14145 1.07014 -0.00630 3.09679 -3.11176 0.03601 0.00485 -3.13056 0.02165 -3.12986 -3.09360 0.03807 -2.64277 0.49379 0.53408 -2.61255 0.00183 -3.13390 3.13766 0.00193 3.13214 0.00353 -0.00304 -3.13165 0.07831 -3.05347 -3.05233 0.09907 -0.04656 3.13244 3.08455 -0.01963 3.12929 0.00819 -0.00111 -3.12221 -3.13578 -0.00201 -0.00072 3.13305 -3.07177 0.00294 0.05693 3.13164 -0.04829 3.07007 -3.12007 -0.00172 0.06832 -3.06800 -3.11035 0.03652 3.11937 0.00062 -0.01456 -3.13331 0.00614 -3.13277 3.12781 -0.01109 3.11425 -0.03151 -0.03238 3.10505 0.01037 -3.12691 -3.13390 0.01200 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 -0.00003 0.00002 0.00001 -0.00004 0.00005 -0.00001 -0.00003 0.00003 0.00000 -0.00005 0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00005 0.00004 -0.00008 0.00004 -0.00004 0.00007 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00004 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00007 0.00005 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00032 -0.00026 0.00022 0.00023 0.00024 0.00021 0.00013 -0.00003 -0.00003 -0.00006 -0.00033 -0.00034 -0.00017 -0.00027 0.00005 -0.00005 0.00014 0.00036 -0.00009 0.00014 -0.00044 -0.00041 -0.00041 -0.00038 -0.00007 -0.00012 0.00003 -0.00003 0.00007 0.00016 -0.00003 0.00006 0.00049 0.00026 0.00056 0.00034 -0.00012 -0.00011 -0.00018 -0.00018 0.00007 0.00004 0.00014 0.00012 -0.00003 0.00000 0.00003 0.00006 0.00002 0.00009 -0.00007 0.00000 -0.00016 -0.00001 -0.00024 -0.00009 0.00013 0.00010 0.00012 0.00009 0.00017 0.00003 0.00015 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00007 0.00005 -0.00004 -0.00009 0.00000 -0.00008 0.00001 3.43423 2.66002 2.77157 2.65621 2.79740 2.56687 1.98503 2.45348 2.45267 2.42870 2.68032 2.59667 1.93590 2.79729 2.70341 2.66653 2.81650 2.73838 2.67997 2.65683 2.67512 2.06079 2.67113 2.70440 2.66540 2.06393 2.65912 2.07183 2.65959 2.66416 2.06585 2.06644 2.09008 2.09016 2.07747 2.08936 2.07848 2.09176 2.05782 2.01220 1.86267 2.24136 1.96609 2.07548 2.16682 2.03728 2.07850 2.01009 2.19087 2.08221 2.04329 2.15597 2.08387 1.99426 2.18213 2.10678 2.10259 2.09658 2.08395 2.11596 2.09731 2.06988 2.06493 2.13767 2.07855 2.12133 2.10631 2.05492 2.07543 2.12166 2.08607 2.09630 2.06586 2.12080 2.12121 2.10655 2.05525 2.12214 2.03946 2.12157 2.08608 2.10039 2.09670 2.09818 2.06294 2.12205 1.93415 1.93392 1.83938 1.92079 1.91734 1.91679 1.93915 1.83683 1.92587 1.91803 1.92179 1.92062 -3.13047 0.00502 1.06740 -1.07016 3.14060 -1.79499 1.41581 -1.06663 3.14141 1.07008 -0.00663 3.09645 -3.11193 0.03574 0.00490 -3.13062 0.02179 -3.12949 -3.09369 0.03821 -2.64321 0.49338 0.53367 -2.61293 0.00176 -3.13402 3.13768 0.00190 3.13221 0.00369 -0.00308 -3.13159 0.07880 -3.05321 -3.05177 0.09941 -0.04668 3.13234 3.08437 -0.01980 3.12936 0.00823 -0.00097 -3.12209 -3.13581 -0.00201 -0.00068 3.13311 -3.07175 0.00303 0.05686 3.13164 -0.04845 3.07005 -3.12031 -0.00181 0.06844 -3.06790 -3.11023 0.03661 3.11954 0.00065 -0.01442 -3.13331 0.00613 -3.13278 3.12783 -0.01108 3.11427 -0.03158 -0.03233 3.10501 0.01028 -3.12691 -3.13398 0.01201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.002005 0.000359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.826812e-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 R34 R35 R36 R37 R38 1 2 2 3 3 4 4 5 6 7 8 8 8 9 10 10 11 11 11 12 13 13 15 16 17 17 19 19 20 21 21 22 23 23 23 24 24 24 18 12 23 15 24 16 34 14 9 9 10 14 25 20 12 13 14 16 19 17 15 26 18 20 18 27 21 28 22 22 29 30 31 32 33 35 36 37 1.8173 1.4076 1.4667 1.4056 1.4803 1.3583 1.0505 1.2983 1.2979 1.2852 1.4184 1.3741 1.0244 1.4802 1.4306 1.4111 1.4904 1.4491 1.4182 1.4059 1.4156 1.0905 1.4135 1.4311 1.4105 1.0922 1.4071 1.0964 1.4074 1.4098 1.0932 1.0935 1.106 1.1061 1.0994 1.1056 1.0999 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 A60 12 15 16 10 10 14 6 6 7 8 8 12 14 14 16 2 2 10 10 10 15 5 5 8 3 3 13 4 4 11 12 12 18 1 1 15 11 11 21 9 9 16 19 19 22 20 20 21 2 2 2 31 31 32 3 3 3 35 35 36 2 3 4 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 34 14 25 25 7 20 20 12 13 13 16 19 19 10 17 17 15 26 26 8 11 11 13 18 18 11 20 20 18 27 27 15 17 17 21 28 28 16 22 22 22 29 29 21 30 30 31 32 33 32 33 33 35 36 37 36 37 37 117.9042 115.293 106.7255 128.422 112.6476 118.9156 124.1518 116.7246 119.09 115.171 125.5261 119.302 117.0748 123.5279 119.3944 114.2632 125.0261 120.7098 120.4703 120.1233 119.4023 121.2332 120.1663 118.598 118.309 122.4842 119.0899 121.546 120.679 117.7399 118.9126 121.5613 119.5246 120.1094 118.3624 121.5152 121.5377 120.6956 117.7567 121.5896 116.852 121.5577 119.5243 120.3451 120.1304 120.2158 118.2023 121.5815 110.8185 110.8048 105.3876 110.0534 109.8549 109.825 111.1064 105.2411 110.3427 109.8949 110.1117 110.0436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 12 12 12 24 24 15 15 15 34 34 14 14 25 25 10 10 25 25 6 6 7 7 8 8 13 13 8 8 12 12 16 16 19 19 14 14 19 19 14 14 16 16 2 2 10 10 10 10 26 26 3 3 13 13 4 4 11 11 12 12 27 27 11 11 28 28 9 9 16 16 19 19 29 2 2 2 2 2 3 3 3 3 3 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 12 12 23 23 23 15 15 24 24 24 16 16 10 10 10 10 14 14 14 14 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 10 17 31 32 33 13 18 35 36 37 11 20 12 13 12 13 5 11 5 11 16 22 16 22 2 17 2 17 15 26 15 26 5 8 5 8 4 20 4 20 21 28 21 28 18 27 18 27 3 18 3 18 1 17 1 17 9 22 9 22 1 15 1 15 22 29 22 29 21 30 21 30 20 30 20 -179.3441 0.3028 61.145 -61.3285 179.9296 -102.8574 81.1127 -61.1115 179.9917 61.3143 -0.3612 177.4328 -178.2905 2.0633 0.2781 -179.3681 1.2406 -179.3277 -177.2502 2.1815 -151.4194 28.292 30.6004 -149.6882 0.1046 -179.5591 179.7744 0.1107 179.4584 0.2024 -0.1745 -179.4305 4.4868 -174.9512 -174.8857 5.6763 -2.6677 179.4758 176.7319 -1.1246 179.2951 0.4693 -0.0637 -178.8894 -179.6668 -0.1151 -0.0412 179.5105 -175.9997 0.1682 3.2617 179.4295 -2.7669 175.9018 -178.767 -0.0983 3.9144 -175.7835 -178.2097 2.0925 178.7267 0.0355 -0.8344 -179.5256 0.3515 -179.4945 179.2105 -0.6355 178.4335 -1.8053 -1.855 177.9062 0.5943 -179.1587 -179.5594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 339.6232999999998 AuxInfo=1/0/N:24,23,21,19,22,17,13,11,18,10,20,15,12,16,14,1,8,9,4,5,6,7,3,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:37ClOOOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;;s2s10;s10;s5s8s11;s3s13;s4s11;s12;s1s15s17;s11;s9s16;s19;s20s21;s2;s3;s8;s13;s17;s19;s21;s22;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.162479 0.000000 2.954556 5.534507 0.000000 9.290346 6.835779 7.083219 0.000000 6.762827 4.841879 4.702553 2.530444 0.000000 12.943648 9.413492 10.989622 4.001017 6.306809 0.000000 11.735475 8.966745 9.483382 2.445600 4.974121 2.162452 0.000000 5.949352 2.626489 4.891856 4.248035 2.294437 7.223251 6.482328 0.000000 11.841457 8.578620 9.808501 2.781964 5.143670 1.224419 1.213243 6.250032 0.000000 4.521326 2.347958 3.671963 5.246452 2.864995 8.546791 7.613982 1.430378 7.515668 0.000000 8.310064 4.777457 6.765417 2.431681 2.364524 4.760044 4.222919 2.464785 3.824617 3.824478 0.000000 3.978966 1.381980 4.159841 6.584351 4.277921 9.649383 8.893745 2.444594 8.689442 1.434071 4.892472 0.000000 4.006735 3.636142 2.401776 5.295239 2.766572 8.980384 7.739034 2.492897 7.856308 1.394037 4.489719 2.435745 0.000000 6.899015 4.004189 5.292732 2.856567 1.239330 6.060876 5.135838 1.393186 5.008638 2.508972 1.478937 3.762243 3.019231 0.000000 2.692080 4.154493 1.385193 6.631184 4.116426 10.375781 9.075828 3.758431 9.241106 2.417829 5.886523 2.778622 1.405594 4.420185 0.000000 9.347954 6.180235 7.467707 1.325791 2.776343 3.596555 2.796052 3.748733 2.522945 4.992794 1.430199 6.186762 5.387716 2.486052 6.786482 0.000000 2.696591 2.466050 3.693045 7.698108 5.257382 10.953941 10.073663 3.737390 9.954015 2.465567 6.199861 1.391588 2.835494 4.962209 2.432276 7.434958 0.000000 1.710613 3.708320 2.411910 7.706284 5.178520 11.272992 10.143846 4.238760 10.190345 2.810906 6.609516 2.400685 2.440696 5.215672 1.399207 7.682529 1.400903 0.000000 8.847911 4.583674 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74381 1.22405 0.97440 1.00965 1.08872 0.92034 1.78353 1.80318 1.80233 0.22830 0.22672 0.22743 0.68567 0.93524 0.91742 0.52394 0.92009 0.95165 1.13223 0.85947 0.93608 0.89577 1.17074 0.98093 1.30958 0.37950 0.16204 0.47508 1.13228 0.85945 0.93932 0.90621 1.32923 1.01699 1.10572 0.43342 0.19705 0.35611 1.13227 0.85942 0.94838 0.89090 1.18522 1.05545 1.22881 0.34774 0.23694 0.47666 1.13236 0.85937 0.95413 0.87587 1.30661 1.05652 1.07128 0.47857 0.20358 0.41192 1.13259 0.85896 0.97936 0.90660 0.98989 1.30144 1.06337 0.21244 0.39317 0.36619 1.13262 0.85887 0.98707 0.90164 1.37610 0.94152 1.02802 0.39584 0.17139 0.34349 1.15911 0.83113 0.81875 0.76576 0.95951 1.00819 1.15599 0.14569 0.17219 0.46907 1.15948 0.83054 0.89998 0.55270 1.00268 0.99430 0.99445 0.13949 0.10283 0.29311 1.17430 0.81403 0.75860 0.31361 0.80445 0.94471 0.85170 -0.09117 -0.09349 0.19320 1.17419 0.81389 0.74177 0.47160 0.88956 0.92109 0.85102 -0.05421 -0.23934 0.26128 1.17435 0.81386 0.76886 0.31488 0.93316 0.78490 0.84989 0.05443 -0.02971 0.19365 1.17430 0.81396 0.74935 0.57007 0.92906 0.93376 0.78444 0.06989 0.17468 0.23051 1.17443 0.81394 0.78919 0.19240 0.91084 0.85316 0.76219 0.04660 0.05022 0.15010 1.17433 0.81388 0.76336 0.29040 0.92669 0.80604 0.83784 -0.22305 -0.07387 0.16934 1.17439 0.81378 0.77627 0.31468 0.95479 0.81868 0.78227 0.07761 0.04913 0.17293 1.17423 0.81405 0.74272 0.50425 0.91517 0.92210 0.83296 0.03772 0.07531 0.26386 1.17429 0.81385 0.73874 0.71545 0.80157 0.95015 0.86916 -0.05887 0.18234 0.26310 1.17437 0.81396 0.75435 0.56147 0.94515 0.92652 0.74744 0.12635 0.04678 0.22986 1.17426 0.81391 0.75811 0.37715 0.84824 0.88787 0.87581 -0.07302 -0.10309 0.23840 1.17431 0.81413 0.74861 0.52919 0.90937 0.94694 0.78711 -0.03765 0.14003 0.24029 1.17440 0.81399 0.75912 0.55563 0.97421 0.91328 0.72367 0.15557 0.07310 0.20432 1.17433 0.81426 0.75178 0.68627 0.90492 0.77116 0.97222 0.16646 0.10908 0.17974 1.17435 0.81427 0.75113 0.67983 0.96688 0.85956 0.81787 0.18812 0.14680 0.12357 0.48494 0.16054 0.49602 0.17115 0.51262 0.21848 0.52013 0.27677 0.51587 0.24253 0.50360 0.20662 0.51536 0.25020 0.51583 0.25128 0.51368 0.24299 0.41819 0.16093 0.51707 0.25599 0.51488 0.24741 0.51825 0.25762 5.7582 7.5702 2.6690 9.8787 -182.6628 -126.8444 -146.1597 -12.4676 5.6449 -2.6211 -30.7739 25.0446 5.7293 -12.4676 5.6449 -2.6211 143.2055 93.5405 -27.5772 50.6579 154.7165 55.4343 -41.3038 6.6945 20.3112 0.4687 -15745.5644 -2340.6737 -292.3976 -597.5072 -489.3686 -146.7692 -105.3389 -482.7827 -113.7291 -2561.5123 -2310.8854 -494.8460 -133.1755 -93.3360 19.2976 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 0 0 0 0 0 0 339.6232999999998 AuxInfo=1/0/N:24,23,21,19,22,17,13,11,18,10,20,15,12,16,14,1,8,9,4,5,6,7,3,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:37ClOOOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;;s2s10;s10;s5s8s11;s3s13;s4s11;s12;s1s15s17;s11;s9s16;s19;s20s21;s2;s3;s8;s13;s17;s19;s21;s22;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.275146 0.000000 3.104921 5.634036 0.000000 9.479910 6.772398 7.200216 0.000000 6.998931 4.896873 4.828473 2.482956 0.000000 13.152301 9.344993 11.166173 4.100469 6.352285 0.000000 12.117444 8.950207 9.867944 2.736230 5.171147 2.282383 0.000000 6.048372 2.612270 4.936430 4.215780 2.328933 7.261390 6.588712 0.000000 12.070964 8.482047 10.022859 2.902232 5.203911 1.297888 1.285244 6.266347 0.000000 4.635486 2.383888 3.720281 5.237359 2.928844 8.593008 7.763759 1.418358 7.555296 0.000000 8.451130 4.684519 6.882119 2.450389 2.419062 4.803241 4.335545 2.463757 3.842848 3.830133 0.000000 4.090288 1.407614 4.232751 6.546010 4.333110 9.634391 8.967079 2.405062 8.661003 1.430582 4.837175 0.000000 4.119614 3.688770 2.422168 5.361742 2.879719 9.108944 8.020926 2.515703 7.999742 1.411066 4.572387 2.452258 0.000000 7.054388 3.962042 5.393552 2.843737 1.298337 6.107427 5.290350 1.374092 5.048469 2.514402 1.490430 3.731004 3.093312 0.000000 2.806774 4.232318 1.405596 6.722414 4.246456 10.519627 9.387053 3.789270 9.405066 2.453762 5.974240 2.829194 1.415620 4.502868 0.000000 9.540890 6.111158 7.621102 1.358323 2.809006 3.637037 2.922354 3.755628 2.541363 5.017282 1.449069 6.159230 5.495432 2.507430 6.908598 0.000000 2.779828 2.495944 3.760158 7.699059 5.341094 10.972567 10.204388 3.712789 9.969192 2.465263 6.174291 1.405934 2.839255 4.960182 2.464091 7.443779 0.000000 1.817326 3.752972 2.471399 7.758429 5.288625 11.356302 10.375933 4.232528 10.285045 2.818447 6.636610 2.425604 2.438785 5.252908 1.413508 7.749237 1.410467 0.000000 8.923426 4.434351 7.781617 3.725382 3.723429 4.983177 5.065337 2.933978 4.290086 4.338770 1.418210 4.991301 5.380609 2.562757 6.709562 2.475574 6.393690 7.120635 0.000000 10.863696 7.040544 9.040851 2.424226 4.238727 2.367161 2.385950 4.926349 1.480216 6.272539 2.465457 7.296206 6.871190 3.812015 8.286674 1.431131 8.637119 9.056871 2.811563 0.000000 10.319472 5.665252 9.161509 4.223239 4.883238 4.159866 4.776623 4.340283 3.768779 5.745348 2.465552 6.348409 6.771723 3.850589 8.112131 2.866147 7.753560 8.520977 1.407123 2.442419 0.000000 11.209992 6.859902 9.719497 3.712291 5.084313 2.764912 3.575568 5.162320 2.460420 6.576296 2.843752 7.379550 7.412799 4.333329 8.808711 2.477310 8.773366 9.393939 2.433686 1.407374 1.409831 0.000000 5.465982 1.466650 6.539614 8.209063 6.361363 10.571612 10.300242 4.076956 9.773604 3.735498 6.040379 2.462675 4.912101 5.417703 5.155167 7.480921 2.904554 4.313463 5.594692 8.311640 6.686856 7.977000 0.000000 3.486179 6.469923 1.480344 7.803827 5.552205 11.849279 10.342042 5.805710 10.639684 4.629882 7.667024 5.093332 3.380518 6.198139 2.438262 8.315552 4.537894 3.247218 8.618366 9.734961 9.980809 10.479202 7.314470 0.000000 6.443566 2.068866 5.749235 4.775845 3.238881 7.320226 6.901657 1.024439 6.427447 2.044559 2.615801 2.446359 3.363851 2.073375 4.496855 4.045336 3.851292 4.668036 2.548511 4.998179 3.907174 4.950113 3.452912 6.614240 0.000000 4.976490 4.556539 2.634029 4.622432 2.199229 8.543348 7.310323 2.790528 7.401958 2.173683 4.317711 3.444866 1.090528 2.849821 2.170028 4.987247 3.929730 3.425711 5.359956 6.408587 6.690082 7.132845 5.871811 3.488779 3.781200 0.000000 2.885942 2.794332 4.636004 8.688459 6.379462 11.808781 11.136390 4.590066 10.844606 3.464434 7.017522 2.185624 3.931222 5.900702 3.445081 8.344190 1.092183 2.168081 7.072434 9.472069 8.379776 9.490890 2.611732 5.317056 4.542959 5.021624 0.000000 8.335125 3.528434 7.558018 4.632175 4.100760 6.042821 6.147699 2.642128 5.385220 3.922642 2.191068 4.291362 5.146793 2.817106 6.366635 3.477652 5.688065 6.573299 1.096362 3.907451 2.149174 3.413422 4.581562 8.437995 1.924281 5.347032 6.256994 0.000000 10.804840 5.868749 9.906359 5.316192 5.853617 4.813578 5.708961 4.998328 4.634660 6.351468 3.453741 6.749350 7.494637 4.734885 8.777662 3.959325 8.140394 9.041414 2.174711 3.432900 1.093199 2.174857 6.691670 10.751716 4.380490 7.528537 8.648956 2.470180 0.000000 12.286985 7.826834 10.809088 4.573016 6.144750 2.418377 3.817321 6.240012 2.617443 7.656484 3.936835 8.418958 8.506033 5.425875 9.901357 3.451153 9.818755 10.472158 3.436365 2.151998 2.190478 1.093519 8.871973 11.562645 5.977557 8.216689 10.504526 4.327702 2.531335 0.000000 5.187430 2.127767 6.525444 8.761603 6.816544 11.176036 10.963420 4.599951 10.409091 4.097911 6.641782 2.778085 5.135944 5.945662 5.203087 8.081470 2.889337 4.237585 6.232609 8.945692 7.335356 8.626463 1.106021 7.419949 4.073202 6.131835 2.407868 5.217116 7.332365 9.523829 0.000000 5.200521 2.127627 6.557671 8.723967 6.804911 11.230259 10.804503 4.611304 10.368127 4.105116 6.654341 2.779194 5.144521 5.949304 5.210650 8.062077 2.887868 4.240733 6.293964 8.932102 7.397539 8.651369 1.106060 7.132594 4.086615 6.145076 2.403728 5.331339 7.428081 9.554031 1.812622 0.000000 6.565308 2.053122 7.527861 8.375548 6.783660 10.331271 10.257219 4.455814 9.629313 4.436205 6.059904 3.339219 5.728238 5.701232 6.129737 7.495823 3.975262 5.376885 5.369892 8.156053 6.288760 7.643855 1.099351 8.311180 3.635010 6.609376 3.705874 4.299344 6.128416 8.453088 1.804936 1.804637 0.000000 8.490037 6.169169 6.152467 1.050459 1.516838 5.120316 3.755226 3.560693 3.935289 4.401108 2.429576 5.771037 4.377387 2.226869 5.712592 1.941589 6.839633 6.798534 3.838861 3.273696 4.644813 4.416924 7.630899 6.771316 4.287578 3.589228 7.863218 4.562914 5.717884 5.375316 8.137405 8.107994 7.919688 0.000000 2.870979 6.466244 2.143038 8.628283 6.316521 12.615248 11.150639 6.229155 11.405850 4.956405 8.267034 5.124105 3.895723 6.805148 2.749176 9.030303 4.332210 3.064744 9.099589 10.429955 10.479023 11.079909 7.116282 1.105634 6.924919 4.250248 4.928889 8.809366 11.178649 12.166171 7.199399 6.793295 8.150172 7.607352 0.000000 4.158792 7.482441 2.063302 8.317661 6.179684 12.405050 10.832483 6.689884 11.199307 5.559269 8.421416 6.090768 4.229120 6.961927 3.324973 8.957325 5.516639 4.167751 9.450343 10.384608 10.794978 11.213022 8.337373 1.099885 7.547091 4.160712 6.274207 9.330728 11.607434 12.288306 8.381387 8.186109 9.341905 7.286283 1.805496 0.000000 4.267537 6.402365 2.134461 7.146506 5.027781 11.189805 9.574010 5.476810 9.946367 4.466472 7.143759 5.100313 3.271509 5.728662 2.739631 7.699154 4.789082 3.689064 8.153894 9.099546 9.474858 9.893824 7.357545 1.106904 6.313964 3.208182 5.642226 8.063407 10.284704 10.961725 7.620414 7.156602 8.284441 6.147392 1.813641 1.808181 0.000000 0.4802975 0.0861960 0.0737617 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= 251 251 251 251 252 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 12019 LenP2D= 37396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.65D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1598.21321517227 -1598.15182776822 0.061387404044 -1598.57637522192 -0.424547453695 -1598.52593867709 0.050436544826 -1598.62232431207 -0.096385634975 -1598.69074644785 -0.068422135784 -1598.69759767328 -0.006851225432 -1598.69906406096 -0.001466387676 -1598.69914584674 -0.000081785783 -1598.69915749293 -0.000011646189 -1598.69920066375 -0.000043170818 -1598.69920594137 -0.000005277625 -1598.69920310788 0.000002833489 -1598.69920628962 -0.000003181732 -1598.69920662069 -0.000000331079 -1598.69920662949 -0.000000008795 -1598.69920662989 -0.000000000398 -1598.69920662998 -0.000000000093 -1598.69920662998 -0.000000000001 -1598.69920663 19 1.593787727907e+03 -7.972103364364e+03 2.671836731869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.26544766e+00 2.97834794e+00 1.05004935e+00 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 17 8 8 8 8 8 8 7 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 0.050350274 -0.006505101 0.002134020 -0.008892430 0.004297983 -0.000582609 -0.000646421 -0.002994317 -0.011211118 0.035945868 -0.044878248 -0.001678219 0.009268574 -0.067994257 -0.004870111 -0.090733536 0.040143785 -0.002354328 0.012276971 -0.099501995 -0.005882011 0.002703811 0.000433657 0.000232481 0.052127304 0.048407278 0.006125838 -0.010864634 0.008884026 0.002093312 0.001520717 0.000992744 0.000146442 -0.014332329 -0.010663131 -0.003143449 -0.000718042 -0.013882921 -0.003215448 -0.000473860 0.061038554 0.004349220 -0.004500063 0.004343361 -0.004861510 -0.007756932 0.007816312 0.000235252 0.002482003 0.004296534 0.001219935 -0.033506697 0.007342341 -0.000293314 0.007955585 0.008000808 0.001162046 0.012430923 0.016581082 0.001834811 -0.000322260 0.011936160 0.000780532 -0.016450366 -0.001645171 -0.000941814 -0.013108660 0.004506304 0.000542306 0.004550095 -0.009894076 -0.009993951 0.003483909 -0.005748385 0.000700347 0.004563034 0.006433511 0.001335085 0.001509402 0.002181729 0.000617741 -0.001331884 0.002054140 -0.000024081 -0.000444615 0.002598144 0.000163834 0.003652654 -0.002772444 -0.000013070 0.006055786 0.003299290 -0.003742835 0.005540225 0.002141828 0.005261307 0.005387654 0.006842908 0.001537480 -0.019047554 0.021181076 0.000929148 0.004942013 0.000139284 0.007414413 0.001874871 -0.006151498 0.007218282 -0.005491392 -0.003261294 0.006774035 0.099501995 0.020041055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1598.73490570394 -1598.73491312826 -0.000007424328 -1598.73491299698 0.000000131289 -1598.73491320167 -0.000000204693 -1598.73491320487 -0.000000003204 -1598.73491321665 -0.000000011777 -1598.73491321998 -0.000000003327 -1598.73491322019 -0.000000000218 -1598.73491322020 -0.000000000001 -1598.73491322 9 1.592369015207e+03 -7.910125032782e+03 2.641573628586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720118 -18.836006 -18.794334 -18.793753 -18.790597 -18.789219 -18.783582 -14.205176 -14.077006 -10.048737 -10.014227 -10.001564 -9.985476 -9.985401 -9.985069 -9.984462 -9.979262 -9.959913 -9.955997 -9.950110 -9.948798 -9.944681 -9.939292 -9.929627 -9.198966 -7.024896 -7.011033 -7.010465 -1.102030 -1.011306 -1.005676 -0.976101 -0.967139 -0.945222 -0.899890 -0.825446 -0.820509 -0.782610 -0.756167 -0.723035 -0.717767 -0.701368 -0.673064 -0.650214 -0.636951 -0.623907 -0.606048 -0.570561 -0.565367 -0.552523 -0.528061 -0.512556 -0.494839 -0.487875 -0.473366 -0.472079 -0.462900 -0.454419 -0.450206 -0.448204 -0.443275 -0.427218 -0.425252 -0.423199 -0.418709 -0.413264 -0.404889 -0.400891 -0.392252 -0.386237 -0.379415 -0.367936 -0.366174 -0.363557 -0.335347 -0.330782 -0.324934 -0.324296 -0.314524 -0.302962 -0.283332 -0.274014 -0.271471 -0.259787 -0.253767 -0.243232 -0.239709 -0.235067 -0.229031 -0.224085 -0.208287 -0.131586 -0.108091 -0.061380 -0.055891 -0.052538 -0.035590 -0.013035 -0.001984 0.038463 0.042216 0.052586 0.063391 0.077104 0.083162 0.088948 0.097203 0.105989 0.109157 0.118781 0.125382 0.129236 0.138182 0.139293 0.147181 0.155908 0.158513 0.163993 0.166226 0.176224 0.183998 0.187894 0.195766 0.198849 0.208666 0.210686 0.218349 0.225440 0.226497 0.226973 0.243174 0.245373 0.253502 0.253704 0.259162 0.264638 0.274914 0.277682 0.281257 0.292676 0.297482 0.307117 0.313998 0.320482 0.322590 0.329633 0.335131 0.342731 0.346661 0.351891 0.354758 0.356307 0.365676 0.366858 0.376824 0.378837 0.385621 0.389676 0.399168 0.404785 0.406728 0.408616 0.419316 0.423197 0.440140 0.461995 0.468270 0.476465 0.484242 0.489968 0.499660 0.502058 0.506187 0.533515 0.539832 0.545643 0.557320 0.570100 0.571260 0.579128 0.595205 0.600231 0.603771 0.607973 0.638305 0.641942 0.657592 0.669447 0.678432 0.700244 0.710371 0.719251 0.729162 0.734124 0.740106 0.747232 0.754589 0.770817 0.790156 0.799073 0.804345 0.818680 0.836457 0.853710 0.866021 0.873585 0.885689 0.893789 0.915538 0.926445 0.938345 0.944385 0.964426 0.981055 0.985886 0.991724 1.002807 1.019455 1.025413 1.058113 1.062822 1.072122 1.080152 1.099727 1.107597 1.111709 1.123157 1.137444 1.143457 1.162238 1.179725 1.181798 1.211847 1.275800 1.311227 1.340631 1.369637 1.407370 1.438267 1.492615 1.565309 1.674136 1.712046 1.725715 1.771722 1.774602 5.869344 5.899072 5.911816 8.819811 22.210871 22.284232 22.479640 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0.80589 0.94110 0.85212 -0.09764 -0.09609 0.19708 1.17423 0.81394 0.74020 0.49539 0.87836 0.91254 0.84816 -0.06846 -0.21314 0.26890 1.17438 0.81388 0.76629 0.34806 0.92131 0.78077 0.84916 0.04445 -0.03325 0.19999 1.17432 0.81399 0.75091 0.57209 0.92145 0.93051 0.78331 0.07621 0.17749 0.23022 1.17449 0.81398 0.78567 0.23292 0.90270 0.83874 0.75692 0.06171 0.03622 0.15509 1.17438 0.81394 0.76318 0.31947 0.91481 0.80195 0.83017 -0.21638 -0.07202 0.17497 1.17444 0.81382 0.77257 0.35303 0.94147 0.81152 0.77671 0.05689 0.05485 0.17751 1.17427 0.81407 0.74416 0.51721 0.90810 0.92122 0.82497 0.03146 0.08271 0.26122 1.17445 0.81386 0.73541 0.75636 0.75173 0.93768 0.85655 -0.04520 0.13131 0.25608 1.17439 0.81399 0.75362 0.57296 0.94102 0.91842 0.74700 0.12679 0.04300 0.23390 1.17431 0.81395 0.75967 0.38000 0.82932 0.88867 0.87468 -0.10116 -0.12149 0.23192 1.17435 0.81415 0.74897 0.53930 0.90175 0.94296 0.78201 -0.02767 0.14183 0.24244 1.17442 0.81400 0.76039 0.56055 0.97199 0.90529 0.72583 0.15283 0.05795 0.20979 1.17436 0.81430 0.74903 0.69175 0.90317 0.76653 0.96238 0.17481 0.10791 0.18132 1.17439 0.81431 0.74842 0.69058 0.94729 0.87369 0.80121 0.18338 0.15937 0.12416 0.48530 0.14545 0.49973 0.15947 0.51013 0.21990 0.51851 0.27281 0.51373 0.24414 0.50636 0.20712 0.51080 0.25447 0.51092 0.25540 0.51214 0.24087 0.43243 0.16418 0.51139 0.25936 0.51305 0.24549 0.51237 0.26463 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 32 33 34 35 36 37 Cl O O O O O O N 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 -0.022218 -0.321087 -0.279129 -0.353040 -0.381988 -0.216074 -0.163577 -0.462056 0.013046 0.335648 0.149886 0.134971 -0.430488 0.241573 0.495520 0.067194 -0.279390 -0.368219 -0.325096 0.270138 -0.260097 -0.333038 -0.525549 -0.516802 0.369256 0.340800 0.269973 0.208681 0.242129 0.286523 0.234731 0.233686 0.246989 0.403386 0.229253 0.241463 0.223004 0.00000 2.55139007e+00 3.27526719e+00 1.25378587e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4850 8.3249 3.1868 11.0234 -185.3064 -126.7565 -147.8128 -15.5226 5.3043 -1.0638 -32.0145 26.5354 5.4791 -15.5226 5.3043 -1.0638 155.9734 97.8045 -19.0040 58.6869 151.4343 76.4753 -30.5854 6.9582 23.0353 -10.5410 -16263.1903 -2292.4736 -315.2123 -643.8784 -579.3476 -92.0278 -83.5254 -476.9103 -104.9160 -2583.6906 -2441.0517 -493.0076 -99.6694 -42.0822 39.4571 0 -1598.7349132 9.114E-9 1.324E-5 -23.8019986,19.7284286,4.07357,-11.5406564,3.9435915,-0.7909203 C01 [X(C15H13Cl1N2O6)] 2.5513901 3.2752672 1.2537859 @ -0.000002769 -0.000001948 0.000003068 -0.000005798 0.000002049 -0.000007871 0.000020849 -0.000004071 0.000004787 0.000036625 -0.000019694 0.000003414 -0.000010284 0.000011951 -0.000007820 -0.000014432 -0.000003587 -0.000001385 -0.000002307 0.000041704 -0.000020403 -0.000003905 0.000020290 0.000013920 0.000003173 -0.000061092 0.000018000 0.000000881 -0.000007013 -0.000012662 0.000000125 0.000034467 0.000003752 -0.000001140 0.000004199 0.000003743 -0.000004231 -0.000002381 0.000010343 0.000001542 -0.000035726 0.000015000 -0.000017422 0.000012744 -0.000001524 -0.000024406 -0.000005158 0.000002498 -0.000013325 -0.000001089 -0.000001983 0.000020816 -0.000003176 -0.000006657 0.000023265 -0.000018815 -0.000005693 0.000029374 0.000000111 -0.000000235 -0.000027163 -0.000005653 0.000002598 0.000008815 0.000016764 0.000006253 -0.000006134 -0.000000858 0.000003519 -0.000006641 0.000009688 -0.000025210 -0.000001879 -0.000002391 0.000001624 0.000005697 0.000004217 -0.000004052 0.000002147 0.000002673 0.000000399 0.000000110 -0.000000212 0.000000003 0.000001587 -0.000001655 0.000003288 -0.000000564 -0.000010112 0.000000794 -0.000002175 0.000002215 0.000002528 0.000001231 0.000000805 0.000006737 -0.000002243 0.000001013 0.000006814 -0.000019345 0.000009405 -0.000013091 0.000006768 0.000007635 -0.000000869 0.000003510 0.000002483 -0.000004786 -0.000000352 0.000000218 0.000001161 339.6232999999998 AuxInfo=1/0/N:24,23,21,19,22,17,13,11,18,10,20,15,12,16,14,1,8,9,4,5,6,7,3,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:37ClOOOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;;s2s10;s10;s5s8s11;s3s13;s4s11;s12;s1s15s17;s11;s9s16;s19;s20s21;s2;s3;s8;s13;s17;s19;s21;s22;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000186165 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H13ClN2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.6232999999998 0 1 AuxInfo=1/0/N:24,23,21,19,22,17,13,11,18,10,20,15,12,16,14,1,8,9,4,5,6,7,3,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:37ClOOOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;;s2s10;s10;s5s8s11;s3s13;s4s11;s12;s1s15s17;s11;s9s16;s19;s20s21;s2;s3;s8;s13;s17;s19;s21;s22;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14395.inp" -scrdir="/scratch/" chk=000186165-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186165 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 35 16 16 16 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 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 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| 0.000111 0.000027 0.104294 0.028014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.953240e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2077.4474514710 274 640 274 91 91 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 37 37 37 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 0 0 0 0 0 0 339.6232999999998 AuxInfo=1/0/N:24,23,21,19,22,17,13,11,18,10,20,15,12,16,14,1,8,9,4,5,6,7,3,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:37ClOOOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;;s2s10;s10;s5s8s11;s3s13;s4s11;s12;s1s15s17;s11;s9s16;s19;s20s21;s2;s3;s8;s13;s17;s19;s21;s22;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.275147 0.000000 3.104921 5.634036 0.000000 9.479911 6.772398 7.200217 0.000000 6.998931 4.896873 4.828473 2.482957 0.000000 13.152301 9.344993 11.166174 4.100469 6.352286 0.000000 12.117444 8.950207 9.867944 2.736229 5.171146 2.282384 0.000000 6.048371 2.612270 4.936430 4.215781 2.328933 7.261391 6.588712 0.000000 12.070964 8.482047 10.022859 2.902232 5.203912 1.297889 1.285244 6.266347 0.000000 4.635486 2.383887 3.720281 5.237360 2.928844 8.593008 7.763759 1.418357 7.555296 0.000000 8.451130 4.684518 6.882119 2.450388 2.419062 4.803241 4.335544 2.463757 3.842848 3.830133 0.000000 4.090288 1.407615 4.232751 6.546010 4.333110 9.634392 8.967079 2.405062 8.661004 1.430582 4.837175 0.000000 4.119614 3.688770 2.422169 5.361743 2.879719 9.108945 8.020926 2.515702 7.999742 1.411066 4.572387 2.452258 0.000000 7.054389 3.962042 5.393553 2.843737 1.298337 6.107427 5.290349 1.374093 5.048469 2.514402 1.490430 3.731004 3.093312 0.000000 2.806774 4.232318 1.405596 6.722414 4.246455 10.519627 9.387053 3.789269 9.405066 2.453762 5.974240 2.829194 1.415619 4.502868 0.000000 9.540891 6.111158 7.621102 1.358322 2.809007 3.637037 2.922353 3.755629 2.541363 5.017282 1.449069 6.159231 5.495432 2.507430 6.908597 0.000000 2.779828 2.495945 3.760158 7.699059 5.341094 10.972567 10.204388 3.712789 9.969192 2.465263 6.174291 1.405934 2.839255 4.960182 2.464091 7.443779 0.000000 1.817327 3.752972 2.471400 7.758429 5.288625 11.356302 10.375932 4.232528 10.285044 2.818447 6.636609 2.425604 2.438785 5.252908 1.413508 7.749237 1.410467 0.000000 8.923427 4.434351 7.781617 3.725382 3.723430 4.983177 5.065337 2.933979 4.290086 4.338770 1.418210 4.991302 5.380609 2.562757 6.709562 2.475574 6.393691 7.120635 0.000000 10.863696 7.040544 9.040851 2.424225 4.238726 2.367161 2.385950 4.926349 1.480216 6.272539 2.465457 7.296206 6.871190 3.812014 8.286673 1.431130 8.637119 9.056870 2.811563 0.000000 10.319473 5.665252 9.161510 4.223238 4.883239 4.159866 4.776622 4.340284 3.768778 5.745348 2.465552 6.348410 6.771723 3.850589 8.112131 2.866146 7.753561 8.520977 1.407123 2.442419 0.000000 11.209993 6.859902 9.719498 3.712290 5.084314 2.764912 3.575568 5.162321 2.460420 6.576297 2.843753 7.379550 7.412800 4.333328 8.808711 2.477310 8.773367 9.393939 2.433686 1.407374 1.409831 0.000000 5.465982 1.466650 6.539614 8.209063 6.361363 10.571612 10.300242 4.076956 9.773604 3.735498 6.040379 2.462675 4.912100 5.417703 5.155167 7.480921 2.904554 4.313462 5.594692 8.311640 6.686857 7.977001 0.000000 3.486179 6.469923 1.480344 7.803827 5.552205 11.849280 10.342042 5.805709 10.639684 4.629882 7.667024 5.093332 3.380519 6.198140 2.438263 8.315552 4.537893 3.247218 8.618366 9.734960 9.980809 10.479202 7.314470 0.000000 6.443566 2.068865 5.749235 4.775845 3.238881 7.320227 6.901657 1.024440 6.427447 2.044559 2.615801 2.446359 3.363850 2.073376 4.496854 4.045336 3.851292 4.668036 2.548512 4.998179 3.907175 4.950113 3.452912 6.614240 0.000000 4.976490 4.556539 2.634029 4.622432 2.199229 8.543349 7.310322 2.790528 7.401958 2.173684 4.317710 3.444867 1.090529 2.849821 2.170028 4.987247 3.929731 3.425711 5.359957 6.408587 6.690082 7.132845 5.871811 3.488780 3.781200 0.000000 2.885943 2.794333 4.636004 8.688459 6.379462 11.808781 11.136389 4.590065 10.844606 3.464434 7.017522 2.185623 3.931221 5.900702 3.445081 8.344190 1.092183 2.168082 7.072434 9.472069 8.379776 9.490890 2.611732 5.317055 4.542959 5.021624 0.000000 8.335125 3.528434 7.558018 4.632176 4.100761 6.042821 6.147700 2.642129 5.385221 3.922641 2.191069 4.291362 5.146793 2.817107 6.366634 3.477653 5.688065 6.573299 1.096362 3.907452 2.149175 3.413423 4.581562 8.437995 1.924281 5.347032 6.256993 0.000000 10.804841 5.868749 9.906359 5.316192 5.853618 4.813578 5.708961 4.998328 4.634660 6.351468 3.453742 6.749351 7.494637 4.734885 8.777662 3.959325 8.140395 9.041414 2.174711 3.432900 1.093199 2.174858 6.691670 10.751717 4.380491 7.528537 8.648956 2.470180 0.000000 12.286986 7.826834 10.809089 4.573016 6.144751 2.418377 3.817321 6.240013 2.617443 7.656484 3.936836 8.418959 8.506033 5.425875 9.901357 3.451154 9.818756 10.472158 3.436365 2.151999 2.190478 1.093519 8.871973 11.562646 5.977558 8.216689 10.504527 4.327703 2.531335 0.000000 5.187431 2.127767 6.525445 8.761603 6.816544 11.176036 10.963420 4.599951 10.409091 4.097911 6.641782 2.778085 5.135944 5.945663 5.203087 8.081471 2.889337 4.237585 6.232609 8.945692 7.335357 8.626464 1.106021 7.419949 4.073202 6.131836 2.407868 5.217115 7.332365 9.523829 0.000000 5.200522 2.127627 6.557672 8.723967 6.804911 11.230259 10.804503 4.611304 10.368127 4.105116 6.654341 2.779194 5.144521 5.949305 5.210651 8.062077 2.887868 4.240733 6.293964 8.932101 7.397540 8.651370 1.106059 7.132594 4.086615 6.145077 2.403729 5.331338 7.428081 9.554032 1.812622 0.000000 6.565308 2.053121 7.527861 8.375548 6.783660 10.331271 10.257219 4.455814 9.629313 4.436204 6.059904 3.339219 5.728237 5.701232 6.129737 7.495824 3.975262 5.376885 5.369893 8.156053 6.288761 7.643855 1.099351 8.311179 3.635010 6.609377 3.705874 4.299343 6.128416 8.453089 1.804936 1.804637 0.000000 8.490037 6.169169 6.152467 1.050460 1.516838 5.120317 3.755226 3.560693 3.935290 4.401108 2.429576 5.771037 4.377387 2.226868 5.712591 1.941589 6.839632 6.798533 3.838862 3.273696 4.644813 4.416924 7.630899 6.771316 4.287578 3.589227 7.863217 4.562914 5.717884 5.375317 8.137405 8.107994 7.919688 0.000000 2.870978 6.466244 2.143038 8.628284 6.316521 12.615249 11.150639 6.229154 11.405850 4.956405 8.267034 5.124105 3.895723 6.805148 2.749177 9.030303 4.332209 3.064743 9.099589 10.429955 10.479024 11.079909 7.116282 1.105633 6.924918 4.250249 4.928888 8.809366 11.178649 12.166172 7.199399 6.793295 8.150172 7.607351 0.000000 4.158791 7.482441 2.063301 8.317661 6.179684 12.405051 10.832482 6.689883 11.199307 5.559269 8.421416 6.090768 4.229120 6.961927 3.324972 8.957324 5.516638 4.167751 9.450343 10.384608 10.794978 11.213022 8.337372 1.099884 7.547091 4.160712 6.274206 9.330727 11.607434 12.288307 8.381387 8.186109 9.341904 7.286282 1.805496 0.000000 4.267537 6.402365 2.134461 7.146506 5.027781 11.189805 9.574009 5.476809 9.946367 4.466472 7.143758 5.100313 3.271509 5.728661 2.739631 7.699154 4.789082 3.689064 8.153894 9.099545 9.474858 9.893823 7.357544 1.106904 6.313963 3.208182 5.642226 8.063407 10.284704 10.961725 7.620415 7.156602 8.284441 6.147391 1.813642 1.808181 0.000000 C15H13ClN2O6 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 0 0 0 0 0 0 339.6232999999998 AuxInfo=1/0/N:24,23,21,19,22,17,13,11,18,10,20,15,12,16,14,1,8,9,4,5,6,7,3,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:37ClOOOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;;s2s10;s10;s5s8s11;s3s13;s4s11;s12;s1s15s17;s11;s9s16;s19;s20s21;s2;s3;s8;s13;s17;s19;s21;s22;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4802976 0.0861960 0.0737617 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= 15225 NPrTT= 78357 LenC2= 12019 LenP2D= 37396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.65D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1598.23763004193 -1598.36298189557 -0.125351853640 -1598.44686610805 -0.083884212482 -1595.30977177927 3.137094328779 -1598.19817858601 -2.888406806739 -1598.38942178228 -0.191243196272 -1598.67562610443 -0.286204322153 -1598.71146621434 -0.035840109908 -1598.73364578109 -0.022179566753 -1598.73460207564 -0.000956294546 -1598.73472736928 -0.000125293639 -1598.73475173191 -0.000024362629 -1598.73492100080 -0.000169268888 -1598.73492262258 -0.000001621785 -1598.73491325004 0.000009372539 -1598.73492227795 -0.000009027903 -1598.73492614477 -0.000003866826 -1598.73492687771 -0.000000732939 -1598.73492688056 -0.000000002844 -1598.73492688075 -0.000000000198 -1598.73492688074 0.000000000013 -1598.73492688 21 1.592368911413e+03 -7.910124661333e+03 2.641573371568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247588 IEndB= 247588 NGot= 402653184 MDV= 402497587 LenX= 402497587 LenY= 402422070 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.10D+03 1.70D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 4.39D+02 6.63D+00. 111 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.68D+00 1.53D-01. 111 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.56D-03 4.21D-03. 97 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 4.81D-07 5.02D-05. 26 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 5.02D-11 5.53D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 9.21D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.33D-14 Solved reduced A of dimension 570 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.015 -7.788 243.174 1.752 -2.832 94.747 688.494 -22.994 554.817 16.084 -19.562 163.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4573.900S 2017-10-10T00:00:22.000+02:00 -100.72012 -18.83600 -18.79433 -18.79376 -18.79060 -18.78921 -18.78358 -14.20518 -14.07701 -10.04874 -10.01423 -10.00156 -9.98548 -9.98540 -9.98507 -9.98447 -9.97926 -9.95992 -9.95600 -9.95011 -9.94880 -9.94468 -9.93929 -9.92963 -9.19897 -7.02490 -7.01104 -7.01047 -1.10203 -1.01131 -1.00568 -0.97610 -0.96714 -0.94523 -0.89989 -0.82545 -0.82051 -0.78261 -0.75617 -0.72304 -0.71777 -0.70137 -0.67306 -0.65022 -0.63695 -0.62391 -0.60605 -0.57056 -0.56537 -0.55252 -0.52806 -0.51256 -0.49484 -0.48788 -0.47337 -0.47208 -0.46290 -0.45442 -0.45021 -0.44821 -0.44328 -0.42722 -0.42525 -0.42320 -0.41871 -0.41326 -0.40489 -0.40089 -0.39225 -0.38624 -0.37942 -0.36794 -0.36617 -0.36356 -0.33535 -0.33078 -0.32493 -0.32430 -0.31452 -0.30296 -0.28333 -0.27402 -0.27147 -0.25979 -0.25377 -0.24323 -0.23971 -0.23507 -0.22903 -0.22409 -0.20829 -0.13159 -0.10809 -0.06138 -0.05590 -0.05254 -0.03559 -0.01304 -0.00198 0.03846 0.04221 0.05258 0.06340 0.07710 0.08316 0.08895 0.09719 0.10598 0.10916 0.11878 0.12538 0.12924 0.13818 0.13930 0.14718 0.15590 0.15850 0.16401 0.16622 0.17622 0.18399 0.18788 0.19576 0.19885 0.20867 0.21067 0.21833 0.22541 0.22646 0.22694 0.24317 0.24537 0.25351 0.25372 0.25916 0.26463 0.27488 0.27768 0.28126 0.29265 0.29747 0.30710 0.31399 0.32044 0.32259 0.32964 0.33512 0.34273 0.34666 0.35189 0.35477 0.35631 0.36569 0.36683 0.37680 0.37884 0.38561 0.38965 0.39918 0.40476 0.40671 0.40862 0.41933 0.42320 0.44015 0.46199 0.46826 0.47649 0.48425 0.48996 0.49965 0.50206 0.50619 0.53351 0.53984 0.54563 0.55733 0.57009 0.57128 0.57912 0.59519 0.60022 0.60376 0.60797 0.63830 0.64194 0.65759 0.66944 0.67842 0.70027 0.71037 0.71925 0.72916 0.73411 0.74010 0.74722 0.75459 0.77082 0.79015 0.79908 0.80435 0.81868 0.83646 0.85372 0.86602 0.87357 0.88567 0.89379 0.91554 0.92644 0.93835 0.94437 0.96441 0.98105 0.98588 0.99173 1.00280 1.01945 1.02540 1.05811 1.06281 1.07211 1.08014 1.09970 1.10759 1.11164 1.12311 1.13745 1.14337 1.16221 1.17971 1.18176 1.21184 1.27581 1.31121 1.34062 1.36963 1.40736 1.43827 1.49261 1.56531 1.67415 1.71204 1.72572 1.77172 1.77461 5.86935 5.89907 5.91181 8.81981 22.21087 22.28423 22.47964 22.48776 22.50883 22.51818 22.53455 22.57629 22.58027 22.63583 22.65141 22.65751 22.66967 22.74090 22.76220 31.33997 31.48482 41.45830 41.51710 41.52613 41.53022 41.55294 41.55534 217.72415 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 32 33 34 35 36 37 Cl O O O O O O N 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 -0.022228 -0.321102 -0.279116 -0.353000 -0.382011 -0.216053 -0.163571 -0.462015 0.013029 0.335575 0.150048 0.135115 -0.430479 0.241567 0.495499 0.066998 -0.279531 -0.368187 -0.325128 0.270160 -0.260117 -0.333016 -0.525562 -0.516809 0.369252 0.340819 0.269983 0.208698 0.242145 0.286518 0.234737 0.233688 0.246985 0.403392 0.229266 0.241456 0.222994 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 19 20 21 22 23 24 Cl O O O O O O N N C C C C C C C C C C C C C C C -0.022228 -0.321102 -0.279116 0.050393 -0.382011 -0.216053 -0.163571 -0.092763 0.013029 0.335575 0.150048 0.135115 -0.089660 0.241567 0.495499 0.066998 -0.009549 -0.368187 -0.116430 0.270160 -0.017972 -0.046498 0.189848 0.176908 0.00000 2.65451554e+00 3.34053173e+00 7.76144341e-01 3.99015307e+02 -7.78834379e+00 2.43174253e+02 1.75183239e+00 -2.83207709e+00 9.47465650e+01 -6.5252 -0.0030 -0.0024 -0.0018 1.5580 4.0962 16.9812 25.6471 40.2541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9203 25.6444 40.2497 48.2369 54.8105 63.5190 73.3891 110.2932 131.3376 143.0178 148.3263 154.7989 162.7692 180.5380 185.3850 200.1524 228.2912 252.6896 253.9870 264.2852 309.6342 340.7026 351.1489 381.2739 410.4979 418.5606 425.4169 451.0710 455.8201 475.7172 498.3356 524.1224 565.9260 579.5252 590.0426 620.7902 658.5211 675.9616 687.8608 701.0960 707.6275 721.5441 732.8237 761.2184 764.0606 802.9756 822.3566 829.6011 833.1145 905.7326 908.7034 921.2578 930.1768 975.8274 992.3001 994.1296 1013.9265 1091.7258 1096.8690 1108.8871 1118.0735 1147.3757 1150.1866 1161.3516 1169.7440 1179.6408 1194.7060 1213.7200 1230.4533 1275.5366 1281.3599 1298.3747 1341.5326 1364.7565 1366.7828 1397.0647 1406.5388 1426.0520 1437.9035 1444.9278 1460.8160 1465.1662 1468.7869 1470.6800 1471.9028 1486.2467 1521.4102 1561.4141 1586.1543 1597.2352 1610.8279 1640.9651 2584.0101 2969.4627 2975.0599 3064.5798 3069.0257 3125.3885 3128.5512 3135.0831 3166.3661 3180.4292 3185.3463 3205.2634 3502.7063 6.1708 8.8199 6.7040 6.6633 7.4933 3.7111 4.0091 8.4857 4.7957 6.0039 2.3865 3.0966 2.3134 4.7557 5.6592 2.0053 5.1522 5.0805 3.1841 2.7555 5.2871 6.0384 8.2705 8.8698 6.7237 7.6508 8.4409 7.2087 4.0183 5.2220 6.7860 3.3597 5.9254 5.8493 6.6599 6.8518 7.9721 5.3086 7.8496 3.8418 3.5726 3.1962 2.5478 5.5283 1.8702 2.4320 6.3826 1.5495 6.6794 6.9396 6.2388 1.4280 1.5039 1.3670 1.1299 4.5897 5.1131 2.1873 3.8651 1.2431 1.2550 1.7271 1.6589 1.8639 2.5723 1.8381 1.4599 5.7918 1.2869 3.5171 4.7537 3.1583 2.5296 7.7972 9.0795 3.1176 3.4481 2.8339 1.2455 1.5540 1.0641 2.4405 1.0540 1.0591 1.3029 1.9587 2.6091 5.7575 4.6076 4.2115 5.8149 3.8084 1.0743 1.0314 1.0322 1.1046 1.1049 1.0892 1.1013 1.1009 1.0905 1.0918 1.0979 1.0926 1.0755 0.0010 0.0034 0.0064 0.0091 0.0133 0.0088 0.0127 0.0608 0.0487 0.0724 0.0309 0.0437 0.0361 0.0913 0.1146 0.0473 0.1582 0.1911 0.1210 0.1134 0.2987 0.4130 0.6008 0.7597 0.6675 0.7897 0.9001 0.8642 0.4919 0.6963 0.9929 0.5438 1.1181 1.1574 1.3661 1.5558 2.0369 1.4291 2.1883 1.1126 1.0540 0.9804 0.8062 1.8874 0.6433 0.9239 2.5431 0.6283 2.7315 3.3542 3.0353 0.7141 0.7667 0.7670 0.6555 2.6725 3.0970 1.5359 2.7398 0.9006 0.9243 1.3396 1.2930 1.4811 2.0737 1.5070 1.2277 5.0269 1.1480 3.3715 4.5986 3.1369 2.6823 8.5566 9.9934 3.5851 4.0192 3.3955 1.5172 1.9116 1.3379 3.0867 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