Gaussian 09 GINC-KIMIK2077 CBGUSER 000146816 EM64L-G09RevD.01 20-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 210.18819999999994 0 1 AuxInfo=1/0/N:12,10,8,6,5,7,9,11,15,13,14,4,3,2,1/CRV:11.3,13.1/rA:38SOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s2s9;s10;s4;s2s3s13;s1s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s15;s15;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4763.inp" -scrdir="/scratch/" chk=000146816.chk nprocshared=4 mem=3GB #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 000146816 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 38 11 14 14 13 36 37 6 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 28 29 30 31 32 14 15 33 34 35 1.8207 1.341 1.4208 1.3705 1.2247 1.4649 1.0195 1.0197 1.5313 1.5303 1.097 1.0973 1.5302 1.097 1.0972 1.5279 1.0967 1.0965 1.5295 1.0967 1.0965 1.5222 1.0971 1.0972 1.5203 1.0962 1.0963 1.0963 1.0963 1.0946 1.0945 1.0946 1.5192 1.5294 1.0963 1.0957 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 15 11 13 13 36 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 2 2 2 9 9 28 10 10 10 30 30 31 4 4 4 14 14 15 2 2 3 1 1 1 13 13 34 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 38 14 36 37 37 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 14 15 33 15 33 33 3 13 13 13 34 35 34 35 35 96.4942 115.9261 109.6258 109.5929 106.0317 113.4394 109.0234 108.953 109.4177 109.0407 106.7491 113.4528 109.1599 108.7975 109.3823 109.0938 106.7347 111.225 109.3618 109.5887 109.7617 109.6294 107.1854 111.2076 109.428 109.5744 109.5162 109.8571 107.1683 111.6579 110.2415 110.2965 109.402 109.2165 105.8541 111.4899 109.9054 109.8256 109.0354 109.2488 107.2342 108.8639 109.4469 109.4131 109.9955 109.9931 109.1136 111.0126 110.2613 110.9885 108.0756 108.308 108.0889 106.3691 109.353 107.3973 111.4584 109.8729 112.1419 125.2792 109.9434 124.7665 112.0679 106.2943 108.2606 110.8153 111.4769 107.6844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 38 38 38 14 14 14 11 11 36 36 36 37 37 37 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 4 4 15 15 33 33 4 4 4 14 14 14 33 33 33 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 11 11 11 14 14 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 34 35 9 28 29 3 13 14 15 33 14 15 33 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 2 28 29 2 28 29 2 28 29 30 31 32 30 31 32 30 31 32 2 3 2 3 2 3 1 34 35 1 34 35 1 34 35 179.3601 58.1619 -57.2878 -179.9991 -59.7438 59.7688 -0.0017 178.8435 -179.6775 59.8396 -62.0764 -63.6916 175.8255 53.9095 176.9618 -60.782 55.3388 -60.8454 61.4108 177.5315 55.3036 177.5597 -66.3195 -179.0513 59.5536 -57.6702 58.9752 -62.4199 -179.6437 -57.442 -178.8371 63.9391 -177.0525 -55.9321 61.3013 60.8149 -178.0647 -60.8314 -55.5951 65.5253 -177.2414 -178.3135 59.8577 -56.6824 -57.1524 -178.9812 64.4787 60.3292 -61.4996 -178.0398 178.437 57.4159 -60.3269 57.3684 -63.6527 178.6045 -60.0816 178.8973 61.1545 -179.35 60.7341 -59.4769 -57.0382 -176.9541 62.8349 58.3968 -61.5191 178.2699 -60.3533 179.905 60.1623 61.1741 -58.5675 -178.3103 178.0753 58.3336 -61.4091 147.7433 -33.4043 -93.1415 85.7109 31.7969 -149.3507 -162.147 -43.5912 76.33 80.5299 -160.9143 -40.9931 -43.131 75.4247 -164.654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 228 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 38 38 38 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= 9870 NPrTT= 47969 LenC2= 7827 LenP2D= 24272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.45D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00161 0.00245 0.00262 0.00281 0.00354 0.00367 0.00376 0.00385 0.00477 0.00499 0.00649 0.01436 0.02231 0.03456 0.03465 0.03472 0.03531 0.03547 0.03634 0.03770 0.04759 0.04808 0.04811 0.04830 0.04859 0.04889 0.04968 0.05173 0.05283 0.05539 0.05554 0.05611 0.05679 0.06099 0.06605 0.08217 0.08360 0.08432 0.08438 0.08450 0.08460 0.10736 0.11369 0.12127 0.12210 0.12268 0.12281 0.12288 0.12341 0.13114 0.13615 0.13779 0.15970 0.15997 0.16024 0.16291 0.16941 0.17398 0.19379 0.21083 0.21738 0.21874 0.21890 0.21910 0.21939 0.22291 0.22525 0.22845 0.25116 0.25742 0.26384 0.26790 0.29316 0.29403 0.29439 0.29485 0.29642 0.29822 0.30270 0.30463 0.33646 0.33784 0.33960 0.33990 0.33999 0.34011 0.34014 0.34022 0.34054 0.34065 0.34073 0.34086 0.34097 0.34104 0.34133 0.34180 0.34283 0.34293 0.34363 0.34467 0.35149 0.35779 0.41117 0.44454 0.45627 0.49761 0.89305 RFO step: Lambda=-2.56091194D-08. 1 2 3 0.00146583 0.00000382 0.00000000 0.00000301 0.00000002 0.00000002 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 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 A61 A62 A63 A64 A65 A66 A67 A68 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.60173 2.61624 2.83158 2.62245 2.37194 2.78633 1.93506 1.93972 2.92002 2.92035 2.09733 2.09757 2.92038 2.09800 2.09821 2.92335 2.09728 2.09780 2.92128 2.09815 2.09810 2.88710 2.09234 2.09138 2.91787 2.09623 2.09619 2.08907 2.09012 2.09100 2.08930 2.09103 2.91518 2.91626 2.08448 2.07800 2.08431 1.67417 2.03173 1.99814 1.97392 1.96325 1.97558 1.90777 1.90745 1.90724 1.90713 1.85478 1.97725 1.90770 1.90731 1.90663 1.90673 1.85418 1.96699 1.90583 1.90571 1.91283 1.91318 1.85597 1.97751 1.90844 1.90868 1.90573 1.90559 1.85381 1.94950 1.91655 1.91852 1.90673 1.90393 1.86667 1.97197 1.90484 1.90492 1.91216 1.91192 1.85431 1.86997 1.88610 1.89081 1.96197 1.96231 1.89003 1.93690 1.94703 1.93685 1.88139 1.87765 1.88121 1.94777 1.89197 1.89902 1.91663 1.89567 1.91255 2.16475 1.94976 2.16777 1.91256 1.91356 1.89321 1.89920 1.91550 1.92980 -2.85436 1.34546 -0.76345 -3.10699 -0.98900 1.05515 -0.06560 3.12001 -1.43211 2.73816 0.65937 0.84771 -1.26520 2.93920 3.14016 -1.01255 1.00984 -1.01285 1.11762 3.14001 1.01037 3.14084 -1.11995 -3.13857 1.01449 -1.00809 1.01415 -1.11597 -3.13856 -1.00860 -3.13872 1.12188 -3.13939 -1.00936 1.01376 1.01272 -3.14043 -1.11731 -1.00874 1.12129 -3.13878 3.13948 1.02131 -1.02772 -1.01754 -3.13571 1.09845 1.01322 -1.10495 3.12920 3.14145 1.00953 -1.01008 1.00991 -1.12201 3.14156 -1.00998 3.14129 1.12168 3.14121 1.07176 -1.06655 -1.01813 -3.08758 1.05730 1.01679 -1.05266 3.09222 -1.04211 -3.14043 1.04471 1.08570 -1.01262 -3.11067 3.11335 1.01503 -1.08302 2.13758 -0.95991 -2.04712 1.13859 0.04411 -3.05337 -3.07886 -0.98668 1.12712 1.07229 -3.11872 -1.00491 -1.00862 1.08356 -3.08582 0.00001 0.00000 -0.00005 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00018 0.00018 0.00022 0.00018 0.00017 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00007 -0.00002 -0.00004 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00010 -0.00011 -0.00009 -0.00009 -0.00010 -0.00008 -0.00008 -0.00009 -0.00007 0.00036 0.00021 0.00027 0.00031 0.00017 0.00023 0.00034 0.00020 0.00025 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00062 -0.00071 -0.00069 -0.00078 -0.00063 -0.00071 -0.00013 -0.00001 -0.00010 -0.00010 0.00001 -0.00008 -0.00012 -0.00001 -0.00009 0.00010 -0.00004 -0.00015 0.00021 -0.00009 0.00006 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00011 -0.00005 -0.00002 -0.00001 -0.00001 0.00014 -0.00005 0.00013 0.00015 0.00024 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00000 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-0.00003 0.00016 0.00018 0.00020 0.00016 0.00018 0.00019 0.00017 0.00019 0.00021 -0.00252 -0.00226 -0.00247 -0.00221 -0.00228 -0.00202 0.00003 0.00018 0.00019 0.00006 0.00020 0.00021 -0.00012 0.00002 0.00003 3.60183 2.61619 2.83143 2.62266 2.37185 2.78639 1.93503 1.93969 2.92003 2.92036 2.09732 2.09757 2.92039 2.09800 2.09820 2.92335 2.09728 2.09780 2.92129 2.09814 2.09809 2.88714 2.09234 2.09138 2.91789 2.09621 2.09618 2.08906 2.09014 2.09099 2.08930 2.09102 2.91507 2.91620 2.08445 2.07800 2.08430 1.67431 2.03167 1.99828 1.97408 1.96348 1.97556 1.90777 1.90745 1.90727 1.90711 1.85479 1.97728 1.90769 1.90729 1.90663 1.90671 1.85420 1.96702 1.90584 1.90570 1.91282 1.91314 1.85599 1.97747 1.90843 1.90870 1.90572 1.90560 1.85384 1.94947 1.91654 1.91855 1.90676 1.90394 1.86666 1.97199 1.90483 1.90491 1.91216 1.91189 1.85433 1.87003 1.88628 1.89077 1.96196 1.96211 1.89004 1.93692 1.94702 1.93686 1.88138 1.87766 1.88120 1.94772 1.89205 1.89880 1.91660 1.89577 1.91267 2.16470 1.94974 2.16784 1.91269 1.91353 1.89304 1.89938 1.91546 1.92974 -2.84832 1.35123 -0.75748 -3.10341 -0.98530 1.05894 -0.06586 3.12001 -1.43260 2.73769 0.65885 0.84785 -1.26505 2.93929 3.14020 -1.01249 1.00990 -1.01278 1.11771 3.14009 1.01045 3.14094 -1.11986 -3.13821 1.01484 -1.00777 1.01450 -1.11564 -3.13825 -1.00826 -3.13840 1.12217 -3.13920 -1.00921 1.01396 1.01290 -3.14029 -1.11713 -1.00857 1.12143 -3.13859 3.13951 1.02134 -1.02768 -1.01748 -3.13565 1.09851 1.01328 -1.10489 3.12927 3.14152 1.00961 -1.01003 1.01002 -1.12189 -3.14153 -1.00990 3.14137 1.12173 3.14132 1.07161 -1.06656 -1.01804 -3.08774 1.05727 1.01688 -1.05283 3.09219 -1.04194 -3.14024 1.04490 1.08586 -1.01244 -3.11048 3.11353 1.01522 -1.08281 2.13506 -0.96216 -2.04959 1.13638 0.04183 -3.05539 -3.07882 -0.98651 1.12731 1.07235 -3.11852 -1.00470 -1.00874 1.08358 -3.08579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.007124 0.001466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.300279e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 38 11 14 14 13 36 37 6 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 28 29 30 31 32 14 15 33 34 35 1.906 1.3845 1.4984 1.3877 1.2552 1.4745 1.024 1.0265 1.5452 1.5454 1.1099 1.11 1.5454 1.1102 1.1103 1.547 1.1098 1.1101 1.5459 1.1103 1.1103 1.5278 1.1072 1.1067 1.5441 1.1093 1.1093 1.1055 1.106 1.1065 1.1056 1.1065 1.5426 1.5432 1.1031 1.0996 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 15 11 13 13 36 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 2 2 2 9 9 28 10 10 10 30 30 31 4 4 4 14 14 15 2 2 3 1 1 1 13 13 34 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 38 14 36 37 37 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 14 15 33 15 33 33 3 13 13 13 34 35 34 35 35 95.9227 116.4093 114.4852 113.0974 112.4857 113.1921 109.3069 109.2888 109.2771 109.2704 106.2713 113.288 109.3032 109.281 109.2419 109.2474 106.2369 112.7005 109.1961 109.1891 109.5971 109.6169 106.3391 113.3029 109.3453 109.3594 109.1901 109.1824 106.2157 111.6984 109.8102 109.9229 109.2479 109.0874 106.9525 112.9854 109.1395 109.1437 109.5588 109.5448 106.244 107.1413 108.0656 108.3357 112.4128 112.4321 108.2907 110.9763 111.5569 110.9732 107.7958 107.5816 107.7854 111.5989 108.402 108.806 109.815 108.614 109.5813 124.0313 111.713 124.204 109.5816 109.6391 108.4728 108.8161 109.7499 110.5695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 38 38 38 14 14 14 11 11 36 36 36 37 37 37 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 4 4 15 15 33 33 4 4 4 14 14 14 33 33 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 11 11 11 14 14 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 13 34 35 9 28 29 3 13 14 15 33 14 15 33 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 2 28 29 2 28 29 2 28 29 30 31 32 30 31 32 30 31 32 2 3 2 3 2 3 1 34 35 1 34 35 1 34 -163.5427 77.0895 -43.7425 -178.0174 -56.6653 60.4556 -3.7585 178.7636 -82.0541 156.885 37.7794 48.57 -72.4908 168.4035 179.9179 -58.0148 57.8595 -58.0322 64.0352 179.9094 57.8897 179.9571 -64.1686 -179.8268 58.1262 -57.7595 58.1065 -63.9405 -179.8262 -57.7884 -179.8354 64.2789 -179.8738 -57.8321 58.0842 58.0247 -179.9336 -64.0173 -57.7966 64.245 -179.8387 179.879 58.5165 -58.8842 -58.3005 -179.663 62.9363 58.0533 -63.3092 179.2901 179.9917 57.842 -57.8735 57.8635 -64.2862 -180.0017 -57.8676 179.9828 64.2673 179.9779 61.4071 -61.1088 -58.3343 -176.9051 60.5789 58.2578 -60.313 177.1711 -59.7083 -179.9332 59.8573 62.2061 -58.0188 -178.2284 178.382 58.1571 -62.0524 122.4742 -54.9985 -117.2912 65.2361 2.5276 -174.9451 -176.4055 -56.5328 64.5794 61.4378 -178.6894 -57.5773 -57.7895 62.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.18819999999994 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 38 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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|38 H 1S|2S 0.74100 1.22744 0.97624 1.01029 1.06768 0.88834 1.80149 1.79238 1.80427 0.21065 0.21201 0.21027 0.73921 0.62317 0.77430 0.69073 0.42210 0.79007 1.13232 0.85930 0.95010 0.87348 0.99830 1.22064 1.23676 0.11917 0.40235 0.42442 1.13250 0.85916 0.97859 0.83808 1.31218 1.04928 1.03012 0.42897 0.25869 0.30083 1.15943 0.83093 0.84645 0.81838 0.93860 0.98377 1.13280 0.17173 0.21640 0.45422 1.17426 0.81420 0.72509 0.60435 0.86685 0.89655 0.91024 0.04498 0.16557 0.18690 1.17427 0.81419 0.72517 0.60284 0.86781 0.89753 0.90823 0.04430 0.16315 0.18655 1.17425 0.81422 0.72445 0.60423 0.86553 0.89988 0.91285 0.05533 0.15854 0.17942 1.17427 0.81421 0.72655 0.59644 0.86780 0.89628 0.90865 0.04015 0.16064 0.18032 1.17423 0.81419 0.72505 0.60602 0.86172 0.90698 0.91837 0.05400 0.16126 0.18464 1.17426 0.81426 0.72626 0.58811 0.86398 0.89944 0.91124 0.04855 0.15940 0.18147 1.17431 0.81415 0.74696 0.59771 0.76663 0.92058 0.93928 0.01033 0.14680 0.17600 1.17422 0.81433 0.72670 0.66905 0.89581 0.91131 0.91574 0.17200 0.20669 0.21743 1.17428 0.81408 0.73150 0.58885 0.84628 0.85639 0.92208 0.06290 0.01909 0.15530 1.17456 0.81390 0.80698 0.21297 0.85376 0.82728 0.79130 0.06818 0.09557 0.12456 1.17425 0.81416 0.71830 0.78869 0.89850 0.83703 0.94496 0.20274 0.13854 0.26910 0.51908 0.27804 0.51907 0.28409 0.51925 0.28147 0.51910 0.28804 0.51857 0.28109 0.51882 0.28184 0.51889 0.28855 0.51900 0.28370 0.51694 0.27050 0.51620 0.26105 0.51955 0.27982 0.51949 0.27859 0.51782 0.25805 0.51819 0.26102 0.51574 0.27259 0.51631 0.26616 0.51573 0.27199 0.51784 0.22383 0.51435 0.21285 0.51125 0.18754 0.51072 0.22749 0.50952 0.22389 0.51625 0.38792 0.2795 1.1651 -1.5663 1.9720 -92.4981 -106.7303 -97.2728 -11.8522 9.4946 9.1425 6.3356 -7.8966 1.5609 -11.8522 9.4946 9.1425 -72.6443 -57.3509 -10.5680 26.3826 43.5175 -47.9095 -8.3184 -21.9826 0.6985 -35.1598 -11589.5236 -1002.1364 -274.4510 -210.0123 364.4946 199.4576 36.7993 51.9499 -19.1663 -2210.9217 -1919.1649 -213.2279 186.5556 -7.5905 85.6382 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 0 210.18819999999994 AuxInfo=1/0/N:12,10,8,6,5,7,9,11,15,13,14,4,3,2,1/CRV:11.3,13.1/rA:38SOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s2s9;s10;s4;s2s3s13;s1s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s15;s15;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.571050 0.000000 3.840165 2.334723 0.000000 4.147987 3.491925 3.018955 0.000000 7.629509 5.008763 6.692308 8.398060 0.000000 8.946903 6.366530 7.801737 9.747532 1.545208 0.000000 6.613350 3.832865 5.247174 7.216712 1.545384 2.580058 0.000000 10.060802 7.590048 9.208520 10.961137 2.581491 1.545398 3.963532 0.000000 5.349191 2.434908 4.265767 5.856592 2.574201 3.959241 1.546971 5.155679 0.000000 11.391038 8.929227 10.370940 12.300782 3.965015 2.582269 5.162324 1.545875 6.504124 0.000000 4.583443 1.498408 2.774212 4.771129 3.928050 5.124631 2.544578 6.472129 1.527787 7.706889 0.000000 12.547675 10.166330 11.749031 13.525741 5.157929 3.960906 6.504214 2.576443 7.732100 1.544070 9.033019 0.000000 2.825901 2.426849 2.476321 1.474461 7.409251 8.790786 6.257098 9.985590 4.844651 11.347877 3.819842 12.558731 0.000000 3.186768 1.387741 1.255175 2.495671 6.284725 7.561813 4.985802 8.860083 3.726550 10.142176 2.453733 11.433449 1.542648 0.000000 1.905953 3.484075 3.098918 2.447890 8.313625 9.662450 7.148844 10.865948 5.795107 12.206810 4.742498 13.424534 1.543216 2.524931 0.000000 7.305165 5.121339 6.953045 8.553967 1.109857 2.180248 2.180015 2.811391 2.801498 4.254503 4.219688 5.277262 7.436553 6.430463 8.206326 0.000000 7.967704 5.117773 6.952812 8.327480 1.109986 2.180108 2.180024 2.810041 2.798931 4.252199 4.216724 5.274679 7.449214 6.438652 8.497082 1.776003 0.000000 8.853033 6.560011 7.805148 9.990234 2.180466 1.110216 2.809511 2.179837 4.250891 2.811207 5.245448 4.250092 8.960559 7.670029 9.689483 2.535462 3.095849 0.000000 9.405924 6.555757 7.802996 9.795435 2.180259 1.110324 2.807988 2.179990 4.247955 2.809551 5.241356 4.248968 8.969593 7.675220 9.935457 3.095794 2.535888 1.776161 0.000000 6.483549 4.144501 5.251459 7.540082 2.178949 2.808597 1.109835 4.250851 2.185532 5.280831 2.778320 6.684301 6.491838 5.147080 7.183586 2.532731 3.094495 2.580807 3.132304 0.000000 7.225732 4.143980 5.253506 7.285815 2.179061 2.805718 1.110107 4.248082 2.185991 5.275971 2.776779 6.679866 6.510286 5.160678 7.517853 3.094619 2.535037 3.129893 2.575852 1.776870 0.000000 10.319936 7.663035 9.400396 10.907792 2.810652 2.181236 4.252210 1.110295 5.272113 2.179642 6.652076 2.802410 10.015823 8.970616 11.007425 3.134811 2.582087 3.096216 2.537080 4.786012 4.442365 0.000000 9.821020 7.668809 9.403669 11.085213 2.812836 2.181400 4.254593 1.110268 5.276582 2.179522 6.656977 2.802310 10.010005 8.968098 10.788183 2.586004 3.136185 2.535590 3.096467 4.445597 4.785723 1.775932 0.000000 5.819885 2.649699 4.657799 5.750245 2.812435 4.253988 2.186327 5.281805 1.107217 6.689701 2.162254 7.817966 4.901945 3.976128 6.051843 3.136030 2.580579 4.790546 4.445811 3.101783 2.542954 5.162659 5.464692 0.000000 4.862951 2.646391 4.649837 6.065384 2.816875 4.259419 2.187397 5.288787 1.106710 6.697633 2.159808 7.826554 4.873241 3.953471 5.626294 2.588500 3.137589 4.453496 4.792650 2.541452 3.102752 5.466695 5.174501 1.779134 0.000000 11.751109 9.061098 10.368144 12.334641 4.249294 2.807917 5.276326 2.178229 6.679889 1.109276 7.781182 2.182074 11.482832 10.223051 12.419995 4.785206 4.441325 3.132331 2.578094 5.456664 5.153944 2.533317 3.093292 6.809234 7.044888 0.000000 11.315874 9.066074 10.371259 12.491789 4.250827 2.808222 5.278390 2.178269 6.683510 1.109255 7.785501 2.181877 11.477846 10.220958 12.226342 4.445360 4.784547 2.580284 3.130017 5.161088 5.452641 3.093407 2.533112 7.040882 6.820873 1.774636 0.000000 4.324129 2.120069 2.714739 5.178037 4.277524 5.313155 2.839192 6.718545 2.200942 7.858267 1.105487 9.232657 4.119894 2.694028 4.716536 4.464684 4.805869 5.199431 5.493371 2.618658 3.167490 7.067473 6.842906 3.102666 2.533997 7.977644 7.779700 0.000000 5.385230 2.123978 2.724232 4.801857 4.275222 5.308599 2.837367 6.713701 2.201608 7.851583 1.106043 9.226037 4.154115 2.725707 5.220204 4.806655 4.460960 5.492183 5.190359 3.167063 2.614574 6.834457 7.067701 2.538987 3.101464 7.768421 7.974398 1.792458 0.000000 12.795702 10.260181 11.936451 13.521827 5.315174 4.283256 6.720543 2.842638 7.849314 2.198125 9.200252 1.106508 12.622551 11.557727 13.578866 5.496279 5.197535 4.814143 4.472235 7.070729 6.839052 2.615461 3.163685 7.778097 7.987919 2.548744 3.108273 9.525557 9.350065 0.000000 13.482664 11.096402 12.575494 14.460140 6.098130 4.780794 7.359048 3.540073 8.663507 2.204770 9.902762 1.105609 13.505886 12.330302 14.360341 6.267376 6.264180 4.939133 4.937005 7.463219 7.457627 3.818760 3.819201 8.788000 8.797182 2.530113 2.530757 10.051979 10.044266 1.787320 0.000000 12.395871 10.265685 11.939905 13.667321 5.317492 4.284073 6.722961 2.843759 7.853490 2.198098 9.204788 1.106524 12.619141 11.556830 13.401996 5.202602 5.496804 4.472725 4.813860 6.844357 7.068814 3.165537 2.616606 7.984153 7.791100 3.108380 2.547479 9.360082 9.523638 1.785618 1.787215 0.000000 2.970896 2.421003 3.330755 2.106981 7.103720 8.565747 6.131814 9.639856 4.621711 11.068709 3.919239 12.189212 1.103057 2.163975 2.176982 7.046451 7.042988 8.822560 8.818565 6.483796 6.484468 9.595594 9.601842 4.526093 4.522164 11.261288 11.266664 4.383507 4.388958 12.195013 13.179562 12.201337 0.000000 2.500131 4.358289 4.101390 2.649539 9.176736 10.574238 8.085432 11.719802 6.669907 13.101444 5.712642 14.271444 2.164569 3.474263 1.099632 9.026049 9.289108 10.646463 10.868999 8.177827 8.471374 11.808401 11.606330 6.820582 6.447999 13.336356 13.157975 5.765502 6.182761 14.384522 15.234333 14.219502 2.508467 0.000000 2.486239 3.939239 2.839505 2.731142 8.742603 10.000117 7.458612 11.291467 6.230224 12.560194 4.993119 13.848021 2.179082 2.741608 1.102970 8.708938 9.002606 9.949711 10.206076 7.389467 7.736707 11.494550 11.269510 6.585409 6.168149 12.720869 12.518158 4.810784 5.337731 14.052535 14.738603 13.869127 3.088049 1.810522 0.000000 4.902125 3.639740 3.552645 1.023989 8.274641 9.635109 7.179770 10.790685 5.819611 12.143899 4.883035 13.325923 2.115210 2.939541 3.349002 8.492792 8.073081 9.987020 9.631151 7.644388 7.178977 10.637543 10.962998 5.525008 6.114681 12.136585 12.422700 5.481837 4.810166 13.241523 14.271152 13.507020 2.345869 3.482615 3.735925 0.000000 4.551817 3.877130 2.736059 1.026457 8.740828 10.003076 7.448806 11.298710 6.209430 12.569637 4.954203 13.860305 2.101215 2.671054 2.791713 8.974228 8.735612 10.186449 9.975110 7.692398 7.415784 11.295428 11.484377 6.196269 6.520373 12.543373 12.713779 5.244612 4.831129 13.895781 14.751666 14.051697 2.983005 3.121319 2.654350 1.704741 0.000000 1.384453 4.775984 4.512521 4.905745 8.749962 9.981946 7.681116 11.131269 6.532109 12.397102 5.658175 13.581876 3.799356 4.170034 2.468588 8.410728 9.179411 9.774654 10.442077 7.407690 8.273634 11.472254 10.870455 7.094755 6.057315 12.766749 12.229314 5.211969 6.395891 13.901024 14.479254 13.407101 4.154313 2.860108 2.580886 5.793404 5.119433 0.000000 1.3128891 0.1075469 0.1032842 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= 191 191 192 192 192 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 47969 LenC2= 7731 LenP2D= 23946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.55D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 189 189 191 191 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1034.85802025109 -1034.87261469201 -0.014594440923 -1035.12737111150 -0.254756419494 -1034.15227854200 0.975092569504 -1035.17385302356 -1.021574481564 -1035.27478980439 -0.100936780828 -1035.27677950741 -0.001989703016 -1035.27700168117 -0.000222173765 -1035.27702693499 -0.000025253820 -1035.27707212920 -0.000045194206 -1035.27707211902 0.000000010181 -1035.27707234906 -0.000000230045 -1035.27707242254 -0.000000073482 -1035.27707247444 -0.000000051894 -1035.27707247578 -0.000000001344 -1035.27707247581 -0.000000000025 -1035.27707247581 -0.000000000004 -1035.27707248 17 1.031999803225e+03 -4.572038280413e+03 1.434582799316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09952816e-01 4.58367478e-01 -6.16223183e-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 32 33 34 35 36 37 38 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033818584 0.013971348 -0.016410176 -0.014456125 0.016565896 -0.017082458 0.003386669 -0.028415294 0.021323525 -0.014794074 -0.003369678 -0.003003706 0.002807117 -0.002907874 0.001867179 -0.004283224 0.002864202 -0.002712243 0.000278188 0.004979490 -0.002529614 -0.002989683 -0.007852620 0.005223715 -0.005165911 0.001062079 -0.000331146 -0.000078789 0.005053239 -0.003047614 0.031129998 -0.006811820 0.008747422 0.006561890 -0.001190127 0.001173567 -0.004097359 -0.006076762 -0.005122584 -0.009275691 0.024674555 -0.012646596 -0.014458388 -0.007246677 0.007573955 -0.001383786 0.007804450 0.001697591 -0.000134360 0.001068016 -0.008030051 0.000552051 -0.000855192 0.008118193 0.001063435 -0.008053168 -0.001596043 -0.000080480 -0.001234130 0.008099300 0.001205521 -0.008053514 -0.001582575 0.000143411 0.000989364 -0.008094149 0.000429428 0.007996486 0.001706445 0.000275205 -0.001171867 -0.006896655 -0.000467408 0.005996330 0.003035067 -0.001600639 -0.007834232 -0.001189697 -0.000961152 -0.001369120 0.007850170 -0.000598447 -0.003203458 0.007144024 -0.000301640 -0.008174777 0.001065551 0.000584908 0.000814552 -0.007295022 0.008125302 -0.001379827 0.000886977 0.000897236 0.007246654 0.001377730 0.012167345 0.014982134 -0.001336940 -0.006421280 -0.004941903 -0.004400009 -0.001583979 -0.007754040 0.001535105 -0.011808524 0.004876198 0.001117222 0.003485361 -0.013344819 -0.000019927 -0.011970708 0.010295907 0.013784468 0.033818584 0.008845700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1035.30354898203 -1035.30356244900 -0.000013466965 -1035.30356233312 0.000000115876 -1035.30356254224 -0.000000209119 -1035.30356256417 -0.000000021930 -1035.30356257050 -0.000000006327 -1035.30356257088 -0.000000000385 -1035.30356257091 -0.000000000028 -1035.30356257088 0.000000000027 -1035.30356257 9 1.030949976877e+03 -4.537337372177e+03 1.417954515035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 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 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 -88.076370 -18.805439 -18.758410 -13.989926 -10.022530 -9.955365 -9.951370 -9.929659 -9.897902 -9.896244 -9.890356 -9.887430 -9.887382 -9.885668 -9.878632 -7.678230 -5.701604 -5.696995 -5.686491 -1.005248 -0.927995 -0.822818 -0.736170 -0.719668 -0.713225 -0.682425 -0.649232 -0.629010 -0.590936 -0.560375 -0.533887 -0.519708 -0.510288 -0.498817 -0.476423 -0.445288 -0.439679 -0.424013 -0.417644 -0.404225 -0.396688 -0.384720 -0.378990 -0.373055 -0.361955 -0.355478 -0.353183 -0.339278 -0.330231 -0.324861 -0.320031 -0.314726 -0.300270 -0.293270 -0.292697 -0.285971 -0.279630 -0.279517 -0.272732 -0.265238 -0.255455 -0.231716 -0.199533 -0.193433 -0.047027 0.001122 0.018979 0.051141 0.075385 0.081933 0.087050 0.090306 0.101215 0.110751 0.116632 0.124839 0.127198 0.131409 0.137047 0.148667 0.151246 0.155876 0.160683 0.164283 0.173093 0.174377 0.178314 0.180269 0.186324 0.192174 0.193406 0.194980 0.199840 0.210367 0.210793 0.221415 0.231211 0.234753 0.240066 0.241103 0.258411 0.264024 0.270238 0.280061 0.282466 0.285894 0.301131 0.306792 0.307465 0.309781 0.318353 0.327103 0.335527 0.351246 0.366224 0.367292 0.369228 0.377173 0.387745 0.403181 0.417927 0.424877 0.437780 0.447135 0.465731 0.477544 0.483525 0.487056 0.494079 0.496191 0.506643 0.514390 0.519715 0.538598 0.558147 0.559802 0.577124 0.613391 0.616037 0.617972 0.694993 0.702312 0.722250 0.738144 0.760926 0.805374 0.837522 0.845071 0.857530 0.879306 0.881516 0.913468 0.919863 0.954814 0.961354 0.968798 0.970022 0.975303 0.980796 0.994824 1.009125 1.014195 1.039383 1.046127 1.084483 1.087882 1.093501 1.105442 1.112560 1.119805 1.143903 1.160900 1.162903 1.169838 1.185416 1.190872 1.225062 1.254740 1.280343 1.319466 1.410837 1.422425 1.527286 1.680002 1.750607 5.125912 5.141704 5.192479 7.320836 22.392496 22.477482 22.534775 22.560065 22.577052 22.612018 22.625843 22.643840 22.665598 22.678234 22.687535 31.457469 41.509414 41.553440 191.544270 121.096309 29.115458 29.117204 22.049427 15.956730 15.958815 15.958777 15.957065 15.957134 15.958261 15.958143 15.958114 15.958994 15.958274 15.957724 18.391322 17.451402 17.458791 17.473632 2.486150 2.807601 1.781478 1.368912 1.665249 1.473003 1.470882 1.725424 1.699459 1.597865 1.598398 1.450938 1.260164 1.212170 1.723119 1.304696 1.188066 1.252186 1.076380 1.209386 1.757410 1.283175 1.274765 1.110750 1.244904 1.274775 1.378400 1.257089 1.342563 1.397852 1.364755 1.420133 1.276638 1.833422 1.248651 1.150226 1.793825 1.173689 1.051315 1.016111 1.526508 2.257683 2.336827 1.820032 1.840389 2.314124 1.756897 1.778098 2.118631 1.397005 0.947871 1.239185 0.947361 1.121586 1.166362 1.059280 1.204981 1.278294 1.327709 1.229226 0.950845 1.501448 1.224051 1.289057 1.287382 1.326395 1.590138 0.927187 1.332724 1.262816 1.476369 1.267078 1.213733 1.212753 1.682275 1.330714 1.291237 1.573377 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1.030949976877D+03 PT7887S 2017-07-20T14:11:59.000+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 32 33 34 35 36 37 38 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.018365 -0.216856 -0.188396 -0.552700 -0.388985 -0.384039 -0.388714 -0.365311 -0.406464 -0.366980 -0.292751 -0.703265 -0.170756 0.230936 -0.786285 0.202881 0.196842 0.199271 0.192855 0.200343 0.199341 0.192563 0.197304 0.212555 0.222752 0.200628 0.201917 0.224135 0.220784 0.211672 0.217530 0.212281 0.258322 0.272804 0.301216 0.261786 0.266587 0.095833 0.00000 -9.95537 -9.95137 -9.92966 -9.89790 -9.89624 -9.89036 -9.88743 -9.88738 -9.88567 -9.87863 -7.67823 -5.70160 -5.69699 -5.68649 -1.00525 -0.92799 -0.82282 -0.73617 -0.71967 -0.71322 -0.68242 -0.64923 -0.62901 -0.59094 -0.56037 -0.53389 -0.51971 -0.51029 -0.49882 -0.47642 -0.44529 -0.43968 -0.42401 -0.41764 -0.40422 -0.39669 -0.38472 -0.37899 -0.37306 -0.36196 -0.35548 -0.35318 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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 38 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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|38 H 1S|2S 0.74103 1.22739 0.97694 1.00991 1.06942 0.89835 1.79865 1.80133 1.79614 0.21124 0.21131 0.21139 0.69940 0.72744 0.67087 0.67455 0.73394 0.58273 1.13243 0.85923 0.95440 0.89456 0.97988 1.22020 1.21000 0.15186 0.42852 0.42433 1.13253 0.85916 0.97603 0.85263 1.29712 1.04116 1.03839 0.45533 0.29670 0.30078 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0.29560 0.51353 0.29690 0.51328 0.29022 0.51338 0.29361 0.51350 0.29851 0.51345 0.29758 0.51225 0.27844 0.51173 0.26969 0.51417 0.29093 0.51414 0.29044 0.51232 0.25578 0.51298 0.26357 0.51093 0.27937 0.51136 0.27293 0.51090 0.27900 0.51245 0.21788 0.50910 0.19953 0.50826 0.22390 0.50020 0.21548 0.49664 0.21597 0.49505 0.40108 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 38 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.042024 -0.255422 -0.249832 -0.566688 -0.377891 -0.371140 -0.377439 -0.352819 -0.392700 -0.356309 -0.286370 -0.695845 -0.207113 0.272168 -0.690800 0.196239 0.193512 0.190897 0.189572 0.196505 0.193010 0.187990 0.188971 0.209315 0.218583 0.194896 0.195414 0.231899 0.223445 0.209697 0.215708 0.210100 0.269669 0.291374 0.267840 0.284323 0.287392 0.103872 0.00000 4.09746693e-01 -2.75151079e-01 -3.52276085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0415 -0.6994 -0.8954 1.5413 -98.9874 -104.8635 -98.7741 0.3218 1.4331 6.3557 1.8876 -3.9885 2.1009 0.3218 1.4331 6.3557 10.1986 -85.5839 -30.5551 21.8968 -26.3868 12.6201 1.4701 -18.0619 -11.6528 -24.8675 -12708.3077 -882.1627 -427.2625 280.8781 -5.0781 386.9993 -75.8967 190.2589 -71.4351 -2225.3527 -2116.0080 -198.0773 116.5037 66.6703 76.0697 0 -1035.3035626 2.249E-9 1.446E-5 1.4033572,-2.9653397,1.5619825,0.2392603,1.0654398,4.7253098 C01 [X(C11H23N1O2S1)] 0.4097467 -0.2751511 -0.3522761 @ -0.000003025 0.000024548 0.000015207 0.000075633 -0.000028894 0.000000452 0.000008769 0.000031834 -0.000030216 0.000006719 0.000006600 -0.000002177 -0.000001937 0.000004218 -0.000000317 0.000000348 -0.000008002 0.000000340 -0.000000788 -0.000004408 0.000001786 -0.000001072 0.000008161 -0.000005701 0.000013057 -0.000000605 0.000001241 -0.000001487 -0.000012891 0.000003300 -0.000072265 0.000036738 -0.000009877 0.000002974 0.000002390 -0.000003486 0.000001874 -0.000004335 0.000009437 -0.000046729 -0.000026875 0.000050824 0.000016589 -0.000006081 -0.000014296 0.000003952 -0.000002900 0.000001370 -0.000003260 -0.000000004 0.000000545 -0.000000878 -0.000001095 -0.000000554 -0.000000461 0.000001239 -0.000002943 -0.000002198 -0.000000153 -0.000000284 0.000000106 0.000001422 -0.000003961 -0.000001053 -0.000002717 0.000001282 0.000002363 -0.000005607 0.000001347 -0.000003754 0.000000518 0.000000618 0.000003805 0.000001267 -0.000001884 -0.000001465 0.000001719 -0.000003124 0.000000995 -0.000000605 -0.000001891 0.000004858 -0.000004004 0.000000366 0.000012753 -0.000002014 -0.000008723 0.000001087 -0.000002109 -0.000000214 0.000000721 -0.000004264 -0.000001544 0.000001110 -0.000004102 0.000000375 -0.000009670 -0.000003179 -0.000003051 -0.000000649 0.000004977 0.000004383 -0.000002113 0.000004456 0.000003735 -0.000008639 0.000003839 -0.000001917 -0.000000880 0.000002710 -0.000003120 0.000004610 -0.000011791 0.000002672 210.18819999999994 AuxInfo=1/0/N:12,10,8,6,5,7,9,11,15,13,14,4,3,2,1/CRV:11.3,13.1/rA:38SOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s2s9;s10;s4;s2s3s13;s1s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s15;s15;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000146816 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H23NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.18819999999994 0 1 AuxInfo=1/0/N:12,10,8,6,5,7,9,11,15,13,14,4,3,2,1/CRV:11.3,13.1/rA:38SOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s2s9;s10;s4;s2s3s13;s1s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s15;s15;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6230.inp" -scrdir="/scratch/" chk=000146816-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 000146816 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000233 0.000051 0.158869 0.027911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.233612e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1053.1293450529 204 464 204 64 64 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 38 38 38 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 0 210.18819999999994 AuxInfo=1/0/N:12,10,8,6,5,7,9,11,15,13,14,4,3,2,1/CRV:11.3,13.1/rA:38SOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s2s9;s10;s4;s2s3s13;s1s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s15;s15;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.571050 0.000000 3.840165 2.334723 0.000000 4.147987 3.491926 3.018956 0.000000 7.629510 5.008763 6.692308 8.398061 0.000000 8.946903 6.366529 7.801736 9.747532 1.545208 0.000000 6.613351 3.832865 5.247175 7.216713 1.545384 2.580057 0.000000 10.060802 7.590048 9.208520 10.961138 2.581491 1.545398 3.963531 0.000000 5.349191 2.434908 4.265767 5.856593 2.574201 3.959240 1.546971 5.155679 0.000000 11.391037 8.929226 10.370940 12.300782 3.965014 2.582269 5.162323 1.545874 6.504124 0.000000 4.583442 1.498408 2.774213 4.771129 3.928050 5.124630 2.544578 6.472129 1.527787 7.706889 0.000000 12.547675 10.166330 11.749030 13.525741 5.157929 3.960906 6.504214 2.576443 7.732100 1.544070 9.033019 0.000000 2.825900 2.426850 2.476322 1.474461 7.409252 8.790786 6.257099 9.985590 4.844651 11.347877 3.819842 12.558731 0.000000 3.186768 1.387741 1.255175 2.495672 6.284725 7.561812 4.985802 8.860082 3.726550 10.142175 2.453733 11.433448 1.542649 0.000000 1.905953 3.484076 3.098918 2.447890 8.313626 9.662450 7.148845 10.865948 5.795107 12.206810 4.742498 13.424534 1.543216 2.524932 0.000000 7.305165 5.121339 6.953045 8.553967 1.109857 2.180248 2.180015 2.811391 2.801498 4.254503 4.219688 5.277262 7.436553 6.430463 8.206326 0.000000 7.967704 5.117773 6.952812 8.327480 1.109985 2.180107 2.180023 2.810041 2.798931 4.252198 4.216724 5.274679 7.449215 6.438652 8.497083 1.776003 0.000000 8.853033 6.560010 7.805148 9.990235 2.180466 1.110216 2.809511 2.179837 4.250891 2.811207 5.245448 4.250092 8.960560 7.670028 9.689483 2.535461 3.095848 0.000000 9.405923 6.555757 7.802995 9.795435 2.180258 1.110324 2.807987 2.179989 4.247954 2.809551 5.241355 4.248968 8.969593 7.675220 9.935457 3.095794 2.535887 1.776161 0.000000 6.483548 4.144500 5.251459 7.540082 2.178949 2.808596 1.109835 4.250851 2.185532 5.280831 2.778319 6.684300 6.491838 5.147079 7.183586 2.532731 3.094495 2.580807 3.132304 0.000000 7.225732 4.143979 5.253507 7.285816 2.179061 2.805717 1.110107 4.248081 2.185990 5.275970 2.776779 6.679865 6.510287 5.160678 7.517854 3.094619 2.535037 3.129892 2.575851 1.776870 0.000000 10.319936 7.663034 9.400396 10.907792 2.810651 2.181235 4.252209 1.110295 5.272112 2.179642 6.652075 2.802410 10.015822 8.970615 11.007425 3.134811 2.582087 3.096215 2.537079 4.786011 4.442364 0.000000 9.821020 7.668809 9.403669 11.085214 2.812836 2.181399 4.254592 1.110267 5.276581 2.179522 6.656977 2.802310 10.010005 8.968097 10.788183 2.586004 3.136184 2.535590 3.096466 4.445597 4.785723 1.775931 0.000000 5.819886 2.649699 4.657800 5.750246 2.812435 4.253988 2.186327 5.281805 1.107217 6.689701 2.162255 7.817965 4.901946 3.976128 6.051843 3.136030 2.580579 4.790546 4.445810 3.101783 2.542954 5.162659 5.464692 0.000000 4.862951 2.646391 4.649837 6.065384 2.816875 4.259418 2.187397 5.288787 1.106710 6.697633 2.159807 7.826553 4.873241 3.953471 5.626295 2.588500 3.137589 4.453496 4.792649 2.541451 3.102752 5.466694 5.174501 1.779134 0.000000 11.751109 9.061098 10.368144 12.334642 4.249293 2.807917 5.276325 2.178229 6.679889 1.109275 7.781182 2.182073 11.482832 10.223051 12.419996 4.785206 4.441324 3.132331 2.578095 5.456665 5.153944 2.533317 3.093292 6.809234 7.044888 0.000000 11.315874 9.066074 10.371259 12.491789 4.250827 2.808223 5.278389 2.178268 6.683510 1.109256 7.785501 2.181877 11.477846 10.220957 12.226342 4.445360 4.784547 2.580284 3.130017 5.161088 5.452641 3.093407 2.533112 7.040882 6.820873 1.774636 0.000000 4.324129 2.120069 2.714740 5.178038 4.277524 5.313154 2.839192 6.718545 2.200942 7.858266 1.105487 9.232656 4.119895 2.694028 4.716536 4.464684 4.805869 5.199430 5.493371 2.618658 3.167489 7.067472 6.842906 3.102666 2.533997 7.977644 7.779699 0.000000 5.385229 2.123977 2.724232 4.801857 4.275222 5.308599 2.837367 6.713701 2.201608 7.851583 1.106043 9.226037 4.154115 2.725707 5.220204 4.806655 4.460960 5.492183 5.190359 3.167063 2.614575 6.834457 7.067701 2.538987 3.101463 7.768421 7.974399 1.792457 0.000000 12.795702 10.260182 11.936451 13.521828 5.315174 4.283257 6.720543 2.842638 7.849314 2.198125 9.200252 1.106507 12.622552 11.557727 13.578867 5.496279 5.197536 4.814143 4.472236 7.070730 6.839052 2.615462 3.163685 7.778097 7.987920 2.548744 3.108273 9.525557 9.350065 0.000000 13.482664 11.096401 12.575494 14.460141 6.098130 4.780795 7.359047 3.540073 8.663506 2.204770 9.902762 1.105609 13.505886 12.330301 14.360342 6.267376 6.264180 4.939132 4.937005 7.463219 7.457627 3.818761 3.819201 8.788000 8.797182 2.530113 2.530757 10.051979 10.044266 1.787320 0.000000 12.395871 10.265685 11.939905 13.667321 5.317492 4.284073 6.722961 2.843759 7.853490 2.198098 9.204788 1.106524 12.619141 11.556829 13.401996 5.202602 5.496803 4.472725 4.813860 6.844357 7.068814 3.165537 2.616606 7.984153 7.791100 3.108380 2.547479 9.360082 9.523638 1.785618 1.787215 0.000000 2.970895 2.421004 3.330755 2.106982 7.103721 8.565747 6.131814 9.639856 4.621711 11.068709 3.919239 12.189212 1.103056 2.163975 2.176981 7.046451 7.042989 8.822560 8.818565 6.483796 6.484468 9.595593 9.601842 4.526094 4.522164 11.261288 11.266664 4.383508 4.388958 12.195014 13.179562 12.201338 0.000000 2.500130 4.358290 4.101390 2.649539 9.176737 10.574238 8.085433 11.719802 6.669907 13.101444 5.712642 14.271444 2.164569 3.474264 1.099632 9.026050 9.289109 10.646463 10.868998 8.177827 8.471375 11.808401 11.606330 6.820583 6.447999 13.336357 13.157975 5.765503 6.182761 14.384522 15.234334 14.219502 2.508467 0.000000 2.486239 3.939239 2.839505 2.731142 8.742603 10.000116 7.458612 11.291467 6.230223 12.560193 4.993118 13.848021 2.179082 2.741608 1.102969 8.708937 9.002606 9.949711 10.206076 7.389466 7.736707 11.494549 11.269509 6.585409 6.168149 12.720869 12.518158 4.810784 5.337730 14.052535 14.738603 13.869126 3.088048 1.810522 0.000000 4.902124 3.639741 3.552645 1.023989 8.274641 9.635109 7.179770 10.790685 5.819611 12.143899 4.883035 13.325922 2.115210 2.939541 3.349002 8.492792 8.073082 9.987020 9.631151 7.644388 7.178978 10.637543 10.962998 5.525009 6.114681 12.136585 12.422701 5.481838 4.810166 13.241524 14.271152 13.507020 2.345869 3.482615 3.735924 0.000000 4.551817 3.877130 2.736058 1.026457 8.740828 10.003076 7.448806 11.298710 6.209430 12.569636 4.954202 13.860304 2.101215 2.671054 2.791713 8.974228 8.735611 10.186448 9.975109 7.692397 7.415784 11.295427 11.484377 6.196269 6.520372 12.543372 12.713778 5.244612 4.831128 13.895782 14.751666 14.051696 2.983005 3.121319 2.654350 1.704741 0.000000 1.384453 4.775985 4.512521 4.905745 8.749963 9.981946 7.681117 11.131269 6.532110 12.397102 5.658175 13.581876 3.799356 4.170034 2.468588 8.410729 9.179412 9.774655 10.442077 7.407691 8.273634 11.472254 10.870456 7.094755 6.057316 12.766750 12.229314 5.211970 6.395891 13.901025 14.479254 13.407101 4.154313 2.860108 2.580887 5.793404 5.119433 0.000000 C11H23NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:12,10,8,6,5,7,9,11,15,13,14,4,3,2,1/CRV:11.3,13.1/rA:38SOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s2s9;s10;s4;s2s3s13;s1s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s15;s15;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3128894 0.1075469 0.1032842 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= 9870 NPrTT= 47969 LenC2= 7731 LenP2D= 23946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.55D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 191 191 191 191 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1034.90655395624 -1034.89353881199 0.013015144254 -1035.14846142676 -0.254922614768 -1034.79500490009 0.353456526663 -1035.26557289618 -0.470567996086 -1035.30051502200 -0.034942125820 -1035.30318673112 -0.002671709120 -1035.30331574782 -0.000129016704 -1035.30332383863 -0.000008090808 -1035.30357418881 -0.000250350180 -1035.30357435585 -0.000000167036 -1035.30357443308 -0.000000077233 -1035.30357450359 -0.000000070512 -1035.30357454824 -0.000000044651 -1035.30357454841 -0.000000000169 -1035.30357454851 -0.000000000101 -1035.30357454850 0.000000000012 -1035.30357455 17 1.030949981385e+03 -4.537337328327e+03 1.417954427341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943167. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.96D-15 1.00D-09 XBig12= 1.53D+02 4.01D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.96D-15 1.00D-09 XBig12= 3.24D+01 1.51D+00. 114 vectors produced by pass 2 Test12= 8.96D-15 1.00D-09 XBig12= 1.54D-01 5.62D-02. 113 vectors produced by pass 3 Test12= 8.96D-15 1.00D-09 XBig12= 6.73D-05 7.63D-04. 51 vectors produced by pass 4 Test12= 8.96D-15 1.00D-09 XBig12= 4.30D-09 6.38D-06. 4 vectors produced by pass 5 Test12= 8.96D-15 1.00D-09 XBig12= 2.21D-13 7.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 510 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.820 7.822 137.326 -2.303 3.886 124.271 241.845 18.904 230.280 -11.410 1.995 226.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1692.800S 2017-07-20T14:20:03.000+02:00 -88.07637 -18.80544 -18.75842 -13.98991 -10.02254 -9.95537 -9.95137 -9.92966 -9.89790 -9.89625 -9.89036 -9.88743 -9.88738 -9.88567 -9.87863 -7.67823 -5.70161 -5.69700 -5.68649 -1.00525 -0.92800 -0.82281 -0.73617 -0.71967 -0.71323 -0.68243 -0.64923 -0.62901 -0.59094 -0.56038 -0.53389 -0.51971 -0.51029 -0.49882 -0.47642 -0.44529 -0.43968 -0.42402 -0.41764 -0.40423 -0.39669 -0.38472 -0.37899 -0.37306 -0.36195 -0.35548 -0.35318 -0.33928 -0.33023 -0.32486 -0.32003 -0.31473 -0.30027 -0.29327 -0.29270 -0.28597 -0.27963 -0.27952 -0.27273 -0.26524 -0.25546 -0.23172 -0.19953 -0.19343 -0.04704 0.00112 0.01898 0.05114 0.07539 0.08193 0.08705 0.09031 0.10122 0.11075 0.11663 0.12484 0.12720 0.13141 0.13705 0.14866 0.15125 0.15588 0.16068 0.16429 0.17309 0.17438 0.17831 0.18027 0.18632 0.19217 0.19341 0.19498 0.19984 0.21037 0.21079 0.22142 0.23121 0.23475 0.24007 0.24111 0.25843 0.26403 0.27030 0.28006 0.28247 0.28589 0.30113 0.30679 0.30747 0.30978 0.31835 0.32710 0.33553 0.35127 0.36623 0.36729 0.36924 0.37717 0.38776 0.40319 0.41793 0.42489 0.43777 0.44713 0.46574 0.47755 0.48353 0.48706 0.49408 0.49619 0.50663 0.51439 0.51971 0.53860 0.55814 0.55980 0.57711 0.61337 0.61601 0.61796 0.69499 0.70231 0.72224 0.73815 0.76090 0.80535 0.83753 0.84508 0.85753 0.87930 0.88151 0.91347 0.91987 0.95481 0.96135 0.96879 0.97002 0.97530 0.98079 0.99482 1.00911 1.01419 1.03939 1.04612 1.08448 1.08788 1.09350 1.10544 1.11256 1.11981 1.14390 1.16090 1.16290 1.16984 1.18542 1.19088 1.22505 1.25475 1.28036 1.31947 1.41084 1.42242 1.52729 1.67998 1.75061 5.12590 5.14173 5.19248 7.32084 22.39249 22.47748 22.53478 22.56007 22.57705 22.61202 22.62584 22.64384 22.66560 22.67823 22.68753 31.45748 41.50941 41.55344 191.54427 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 38 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.042091 -0.255423 -0.249798 -0.566658 -0.377863 -0.371102 -0.377445 -0.352833 -0.392720 -0.356244 -0.286127 -0.695841 -0.206991 0.271957 -0.690713 0.196222 0.193503 0.190886 0.189554 0.196503 0.193000 0.187989 0.188960 0.209305 0.218573 0.194874 0.195394 0.231835 0.223399 0.209695 0.215710 0.210093 0.269641 0.291370 0.267830 0.284301 0.287377 0.103879 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 S O O N C C C C C C C C C C C 0.061788 -0.255423 -0.249798 0.005020 0.011862 0.009337 0.012057 0.024116 0.035158 0.034024 0.169107 -0.060343 0.062650 0.271957 -0.131513 0.00000 4.33629676e-01 -3.69992342e-01 -2.06856372e-01 1.93820110e+02 7.82182788e+00 1.37326414e+02 -2.30262836e+00 3.88569668e+00 1.24270888e+02 -5.6317 -4.1350 -0.0018 0.0003 0.0019 6.5273 8.2816 23.8633 31.7634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.5114 23.4572 31.5239 35.3945 49.1244 69.9803 87.5150 93.3458 97.3279 121.8195 135.2917 140.8667 144.3565 164.7527 179.4496 192.3189 232.7615 247.4811 268.3005 299.3363 316.1752 331.5870 374.4691 426.4577 473.9984 501.8453 626.0938 655.9429 703.6881 713.3964 720.8326 728.6763 751.2783 790.6060 808.5805 832.9600 857.1277 887.2340 901.5171 935.7386 936.9439 994.6717 1008.5630 1021.1692 1026.0856 1047.7521 1076.5212 1078.9190 1087.0909 1105.7097 1115.7318 1125.8805 1126.9909 1149.0479 1187.4697 1203.5549 1220.1059 1222.5770 1257.5797 1263.3233 1276.2587 1277.7363 1282.2758 1293.3089 1295.4956 1302.1666 1321.5239 1337.4422 1354.4700 1357.5144 1365.3614 1375.7539 1389.1459 1440.0742 1461.2415 1462.1896 1466.8010 1468.1542 1473.7067 1477.5974 1480.1127 1486.4718 1489.3852 1625.5423 1640.2782 2445.6388 2950.7112 2952.7361 2955.8520 2962.8760 2968.5291 2971.6644 2985.4371 2990.3865 2993.6985 3002.6919 3005.6062 3022.3443 3037.0280 3037.6660 3047.8781 3064.3780 3068.2814 3070.4935 3077.6645 3128.0187 3454.0937 3586.9190 6.4026 4.1472 1.9281 3.2527 3.0884 2.2926 2.3049 3.2826 2.4658 1.4851 1.8385 2.1906 3.0671 3.5943 3.8420 4.0504 1.1222 1.9963 2.3509 1.9187 3.7474 4.5694 3.9972 3.3848 3.2539 3.9007 1.5577 2.5949 4.3668 4.8907 1.0627 1.0811 1.1087 1.1634 2.0299 2.2921 1.2095 2.1332 4.2346 1.2036 1.5268 4.4299 1.1143 3.1279 2.3690 3.1687 2.4306 2.2709 2.3549 1.8395 1.6381 3.0370 3.2359 1.4501 1.6656 1.5425 1.2902 1.3848 1.2525 1.2928 1.1168 1.3118 1.0641 1.1173 1.0982 1.3123 1.4431 1.4247 1.5994 1.6152 1.3398 1.5344 1.2179 1.0927 1.0734 1.0748 1.0684 1.0823 1.0787 1.0429 1.0800 1.0863 1.0960 5.9136 1.1721 1.0386 1.0590 1.0589 1.0593 1.0592 1.0587 1.0365 1.0969 1.0606 1.0985 1.0571 1.1017 1.1041 1.1043 1.0582 1.1043 1.0851 1.1007 1.0993 1.1081 1.1086 1.0451 1.0979 0.0000 0.0013 0.0011 0.0024 0.0044 0.0066 0.0104 0.0169 0.0138 0.0130 0.0198 0.0256 0.0377 0.0575 0.0729 0.0883 0.0358 0.0720 0.0997 0.1013 0.2207 0.2960 0.3303 0.3627 0.4307 0.5788 0.3598 0.6578 1.2740 1.4665 0.3253 0.3382 0.3687 0.4285 0.7819 0.9370 0.5236 0.9894 2.0277 0.6209 0.7897 2.5823 0.6678 1.9217 1.4695 2.0495 1.6596 1.5575 1.6397 1.3250 1.2015 2.2682 2.4215 1.1281 1.3838 1.3165 1.1316 1.2195 1.1671 1.2157 1.0718 1.2618 1.0309 1.1011 1.0859 1.3110 1.4849 1.5015 1.7288 1.7537 1.4716 1.7111 1.3847 1.3352 1.3503 1.3538 1.3543 1.3745 1.3803 1.3415 1.3940 1.4142 1.4324 9.2066 1.8580 3.6601 5.4325 5.4395 5.4528 5.4784 5.4968 5.3928 5.7599 5.5877 5.8007 5.6155 5.8636 5.9421 6.0012 5.7532 6.0438 6.0037 6.1052 6.1063 6.1843 6.3907 7.3463 8.3224 1.4152 1.6852 0.0053 0.0269 1.3780 0.8123 0.1610 1.2573 0.0466 18.9816 2.9692 0.2641 0.4608 0.4601 0.2487 1.4460 0.0043 27.6872 14.2796 50.0828 18.2465 8.4717 1.7678 4.7151 0.9030 2.1105 234.4528 73.4251 22.5741 8.8767 14.5117 0.1405 4.2250 0.1673 8.2307 4.9239 0.4213 0.3506 28.1505 1.1405 20.3968 0.4702 0.0500 3.4964 44.1777 2.2358 0.3347 8.4704 49.0360 50.2981 16.4476 194.5577 76.2153 3.0091 0.0127 14.6432 8.4703 0.4312 0.0754 0.5663 3.5109 35.5868 0.5918 0.1197 0.0899 0.1728 23.2558 1.3030 1.7717 0.2430 4.3731 0.9100 11.4311 15.9866 0.0378 0.0335 0.3813 0.0496 2.7841 12.3015 0.5446 2.3694 33.7226 186.5218 25.1028 31.2321 0.0260 1.8484 0.2269 20.4698 150.3954 36.5863 0.1120 20.0532 0.9497 35.9228 1.6727 0.0698 77.7288 13.7250 48.6585 9.2777 92.1498 54.5942 71.8849 9.4467 2.8492 6.1688 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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