Gaussian 09 GINC-KIMIK2075 CBGUSER 000005446 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.17199999999997 0 1 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27S1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26624.inp" -scrdir="/scratch/" chk=000005446.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 000005446 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 32 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 31.9720718 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 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 11 11 11 8 3 4 9 10 5 8 11 6 7 12 6 13 14 15 16 8 17 18 19 20 21 22 23 24 25 26 27 1.6649 1.5616 1.5541 1.5423 1.5429 1.551 1.5362 1.514 1.5497 1.5483 1.0927 1.5454 1.0954 1.0961 1.0952 1.0951 1.5157 1.0935 1.0937 1.0921 1.0962 1.0959 1.093 1.0961 1.0959 1.0948 1.0955 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 2 2 2 5 5 8 2 2 2 6 6 7 3 3 3 6 6 13 4 4 4 5 5 15 4 4 4 8 8 17 1 1 3 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 9 10 9 10 10 5 8 11 8 11 11 6 7 12 7 12 12 6 13 14 13 14 14 5 15 16 15 16 16 8 17 18 17 18 18 3 7 7 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 92.7726 115.2336 114.6068 113.4815 114.3336 106.3648 103.0884 99.4204 116.3514 103.2817 114.2251 118.1822 102.9422 104.2806 115.4362 107.3054 113.053 112.8722 103.1237 112.239 112.4564 110.7031 110.8288 107.5156 103.3651 112.4149 111.3895 111.6733 110.6888 107.3598 98.3188 112.2974 112.77 111.0198 112.0579 109.9649 127.2892 123.135 109.534 114.4016 110.2595 110.7799 106.9394 106.5454 107.5996 114.1678 110.7296 110.3589 106.3236 107.2666 107.6978 111.297 111.2656 111.5443 107.1955 107.8429 107.4853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 8 8 8 11 11 11 2 2 5 5 11 11 2 2 2 5 5 5 8 8 8 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 4 4 17 17 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 8 11 5 8 11 5 8 11 6 7 12 6 7 12 6 7 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 13 14 6 13 14 6 13 14 1 7 1 7 1 7 25 26 27 25 26 27 25 26 27 5 15 16 5 15 16 5 15 16 8 17 18 8 17 18 8 17 18 4 15 16 4 15 16 4 15 16 1 3 1 3 1 3 -54.1448 51.9761 -179.9677 63.4894 169.6103 -62.3335 -172.5638 -66.4429 61.6132 54.4525 -57.4758 178.1093 -64.6507 -176.5789 59.0061 173.1002 61.1719 -63.243 -48.6252 -169.1882 71.8131 56.6254 -63.9377 177.0636 -176.8056 62.6313 -56.3673 45.5382 -74.41 166.4375 -59.8584 -179.8066 61.0409 174.0865 54.1383 -65.0142 34.5601 -84.6169 153.9949 -68.5924 172.2307 50.8425 161.7406 42.5636 -78.8246 149.4688 -32.8465 -104.5677 73.1169 22.6452 -159.6702 57.2606 176.7461 -63.2349 -62.7391 56.7464 176.7654 175.4657 -65.0488 54.9702 -35.7063 -156.2782 83.1784 73.9697 -46.6021 -167.1456 -160.9284 78.4997 -42.0437 37.9912 -78.8655 156.2197 -70.7548 172.3884 47.4737 164.0345 47.1778 -77.7369 0.5673 121.6424 -118.8011 120.8031 -118.1218 1.4347 -119.9865 1.0886 120.6452 175.3076 -2.4927 -66.8546 115.3451 56.5381 -121.2622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5253 NPrTT= 25478 LenC2= 5117 LenP2D= 17986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.41D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00234 0.00247 0.00386 0.00750 0.01649 0.02234 0.02761 0.03217 0.03550 0.03881 0.04175 0.04445 0.04829 0.04979 0.05033 0.05161 0.05285 0.05436 0.05447 0.05574 0.05621 0.05728 0.05777 0.06151 0.06747 0.06947 0.07156 0.07627 0.07897 0.08708 0.09216 0.09425 0.10901 0.12004 0.14213 0.15828 0.15970 0.16000 0.16003 0.16014 0.16030 0.16146 0.16243 0.16512 0.18724 0.22283 0.24407 0.24885 0.25013 0.26157 0.26783 0.27758 0.28389 0.28789 0.29177 0.30429 0.31441 0.34050 0.34115 0.34125 0.34145 0.34152 0.34175 0.34210 0.34235 0.34251 0.34269 0.34336 0.34427 0.34530 0.34647 0.34730 0.35191 0.40742 RFO step: Lambda=-2.69104876D-07. 1 2 3 0.00143358 0.00000312 0.00000000 0.00000311 0.00000075 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D93 3.17831 3.01178 2.97584 2.92046 2.92681 3.00205 2.89010 2.88227 2.94470 2.93871 2.08372 2.96230 2.08846 2.08549 2.08682 2.08579 2.89450 2.08957 2.08847 2.08387 2.09143 2.08972 2.08519 2.08978 2.09066 2.08887 2.08733 2.08789 1.63402 1.98856 1.97304 1.99091 1.99409 1.87876 1.76665 1.76774 2.06974 1.78849 1.99506 2.03314 1.79725 1.78244 2.00999 1.85611 1.99944 1.99403 1.82529 1.89502 1.93818 1.95809 1.97343 1.87335 1.79192 1.94374 1.94816 1.96118 1.94857 1.87169 1.79217 1.96971 1.98698 1.91629 1.94132 1.85824 2.22215 2.20085 1.85990 1.98546 1.91769 1.92816 1.87738 1.87830 1.87271 1.97912 1.92406 1.92710 1.86930 1.88608 1.87426 1.93480 1.93005 1.94198 1.89332 1.89573 1.86587 -0.92424 0.91384 -3.12122 1.14179 2.97987 -1.05519 -2.98912 -1.15104 1.09708 0.97700 -0.94596 -3.11728 -1.08709 -3.01005 1.10182 3.02440 1.10143 -1.06988 -0.90665 -3.01236 1.20792 0.94170 -1.16401 3.05627 -3.10933 1.06815 -0.99476 0.83924 -1.25637 2.95869 -1.00181 -3.09742 1.11764 3.05105 0.95544 -1.11268 0.56927 -1.52411 2.70333 -1.25234 2.93746 0.88172 2.81507 0.72168 -1.33406 2.59467 -0.57145 -1.86776 1.24931 0.32337 -2.84275 1.06555 -3.11700 -1.04611 -1.01656 1.08407 -3.12822 -3.09933 -0.99871 1.07219 -0.65142 -2.75367 1.43810 1.21595 -0.88631 -2.97772 -2.84715 1.33378 -0.75764 0.63343 -1.42846 2.73393 -1.24453 2.97678 0.85598 2.81535 0.75347 -1.36733 0.04079 2.13097 -2.04844 2.09140 -2.10161 0.00217 -2.07005 0.02013 2.12390 3.08642 -0.03103 -1.09757 2.06816 0.95468 -2.16277 0.00000 0.00003 0.00010 0.00003 0.00001 -0.00010 0.00011 0.00007 0.00002 0.00000 0.00001 0.00009 0.00006 0.00003 0.00003 0.00002 0.00008 0.00004 0.00002 0.00002 0.00005 0.00002 0.00003 0.00002 0.00004 0.00007 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00003 0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00005 -0.00003 -0.00003 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00007 -0.00007 0.00003 0.00003 0.00011 -0.00001 -0.00004 0.00008 0.00009 0.00000 -0.00005 0.00000 0.00002 0.00003 0.00004 0.00002 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00005 0.00001 0.00003 0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00013 0.00006 0.00007 -0.00001 -0.00004 -0.00005 0.00002 0.00002 0.00006 -0.00011 -0.00001 0.00011 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0.00029 0.00013 -0.00001 0.00009 0.00004 -0.00006 0.00004 -0.00001 -0.00002 0.00008 0.00003 0.00011 -0.00028 0.00001 -0.00038 0.00017 -0.00022 0.00003 -0.00005 0.00031 0.00008 0.00002 -0.00032 0.00039 0.00020 0.00006 -0.00002 0.00004 0.00038 0.00016 0.00006 0.00008 0.00005 0.00028 0.00009 0.00003 0.00007 0.00012 0.00005 0.00010 0.00006 0.00010 0.00018 0.00005 0.00006 0.00001 -0.00018 0.00002 0.00015 0.00005 -0.00005 0.00004 0.00002 -0.00016 -0.00001 0.00035 -0.00023 0.00025 0.00019 0.00012 -0.00062 0.00020 -0.00015 0.00011 -0.00009 0.00017 0.00000 -0.00016 -0.00002 -0.00012 -0.00010 0.00010 -0.00001 -0.00004 0.00015 0.00000 -0.00028 0.00018 -0.00011 0.00003 0.00017 -0.00005 0.00010 -0.00006 -0.00015 -0.00013 0.00004 0.00018 0.00004 0.00004 -0.00020 -0.00003 0.00003 0.00006 0.00017 -0.00001 0.00014 0.00001 -0.00035 0.00017 0.00002 0.00001 -0.00005 -0.00004 -0.00044 0.00007 0.00008 -0.00032 -0.00012 -0.00011 -0.00051 -0.00038 0.00015 0.00013 -0.00023 0.00030 0.00028 -0.00034 0.00019 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0.00041 0.00011 -0.00075 -0.00085 -0.00074 -0.00085 -0.00095 -0.00083 -0.00096 -0.00105 -0.00094 0.00017 0.00004 -0.00030 -0.00044 0.00001 -0.00013 3.17837 3.01166 2.97609 2.92057 2.92687 3.00184 2.89047 2.88243 2.94484 2.93878 2.08376 2.96263 2.08862 2.08557 2.08693 2.08587 2.89479 2.08965 2.08850 2.08399 2.09157 2.08979 2.08534 2.08984 2.09078 2.08909 2.08740 2.08797 1.63404 1.98838 1.97305 1.99111 1.99402 1.87878 1.76676 1.76775 2.06953 1.78843 1.99544 2.03293 1.79756 1.78252 2.01010 1.85559 1.99957 1.99391 1.82536 1.89490 1.93838 1.95809 1.97327 1.87336 1.79182 1.94371 1.94823 1.96119 1.94849 1.87182 1.79211 1.96939 1.98715 1.91615 1.94133 1.85856 2.22212 2.20092 1.85987 1.98531 1.91753 1.92823 1.87754 1.87830 1.87279 1.97889 1.92410 1.92712 1.86935 1.88623 1.87426 1.93499 1.93004 1.94161 1.89355 1.89567 1.86587 -0.92423 0.91382 -3.12165 1.14199 2.98004 -1.05543 -2.98903 -1.15098 1.09673 0.97653 -0.94600 -3.11729 -1.08743 -3.00996 1.10193 3.02392 1.10139 -1.06989 -0.90692 -3.01262 1.20761 0.94147 -1.16424 3.05600 -3.10949 1.06799 -0.99497 0.83704 -1.25850 2.95652 -1.00401 -3.09955 1.11547 3.04863 0.95309 -1.11507 0.56980 -1.52357 2.70382 -1.25183 2.93798 0.88219 2.81565 0.72227 -1.33352 2.59447 -0.57151 -1.86785 1.24935 0.32358 -2.84240 1.07066 -3.11148 -1.04081 -1.01176 1.08928 -3.12324 -3.09460 -0.99356 1.07711 -0.65061 -2.75280 1.43879 1.21678 -0.88540 -2.97700 -2.84679 1.33421 -0.75739 0.63335 -1.42817 2.73392 -1.24480 2.97686 0.85576 2.81539 0.75387 -1.36722 0.04004 2.13012 -2.04917 2.09055 -2.10255 0.00134 -2.07101 0.01908 2.12297 3.08659 -0.03100 -1.09787 2.06772 0.95469 -2.16290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000026 0.009406 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.407924e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 11 11 11 8 3 4 9 10 5 8 11 6 7 12 6 13 14 15 16 8 17 18 19 20 21 22 23 24 25 26 27 1.6819 1.5938 1.5747 1.5454 1.5488 1.5886 1.5294 1.5252 1.5583 1.5551 1.1027 1.5676 1.1052 1.1036 1.1043 1.1038 1.5317 1.1058 1.1052 1.1027 1.1067 1.1058 1.1034 1.1059 1.1063 1.1054 1.1046 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 3 3 3 4 4 9 2 2 2 5 5 8 2 2 2 6 6 7 3 3 3 6 6 13 4 4 4 5 5 15 4 4 4 8 8 17 1 1 3 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 9 10 9 10 10 5 8 11 8 11 11 6 7 12 7 12 12 6 13 14 13 14 14 5 15 16 15 16 16 8 17 18 17 18 18 3 7 7 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 93.6224 113.9364 113.0467 114.0707 114.2531 107.6453 101.2215 101.2842 118.5872 102.4729 114.3088 116.4901 102.9751 102.1263 115.1641 106.3473 114.5593 114.2493 104.5815 108.5765 111.0494 112.1902 113.0691 107.3353 102.6697 111.3682 111.6212 112.3674 111.6446 107.2401 102.684 112.8564 113.8456 109.7954 111.2295 106.4695 127.3198 126.0995 106.5644 113.7587 109.8755 110.4753 107.5658 107.6184 107.2981 113.3955 110.2407 110.4149 107.1028 108.0646 107.3873 110.8559 110.5836 111.267 108.479 108.6173 106.9063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D92 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 8 8 8 11 11 11 2 2 5 5 11 11 2 2 2 5 5 5 8 8 8 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 4 4 17 17 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 5 8 11 5 8 11 5 8 11 6 7 12 6 7 12 6 7 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 13 14 6 13 14 6 13 14 1 7 1 7 1 7 25 26 27 25 26 27 25 26 27 5 15 16 5 15 16 5 15 16 8 17 18 8 17 18 8 17 18 4 15 16 4 15 16 4 15 16 1 3 1 3 1 -52.9553 52.359 -178.8329 65.4195 170.7338 -60.4581 -171.2641 -65.9498 62.8583 55.978 -54.1996 -178.6068 -62.2858 -172.4633 63.1294 173.2851 63.1075 -61.2997 -51.9474 -172.5956 69.2086 53.9552 -66.6931 175.1111 -178.1515 61.2002 -56.9955 48.0852 -71.9844 169.5205 -57.3995 -177.4691 64.0359 174.8125 54.7429 -63.7521 32.617 -87.3253 154.8895 -71.7538 168.3039 50.5187 161.2915 41.3492 -76.436 148.6634 -32.7418 -107.0145 71.5803 18.5275 -162.8778 61.0517 -178.5912 -59.9378 -58.2446 62.1125 -179.2341 -177.5788 -57.2217 61.4317 -37.3234 -157.7735 82.3971 69.6685 -50.7816 -170.611 -163.1298 76.42 -43.4093 36.2926 -81.8445 156.6427 -71.3061 170.5568 49.044 161.3076 43.1704 -78.3424 2.3374 122.0958 -117.3669 119.8284 -120.4131 0.1242 -118.605 1.1534 121.6907 176.8389 -1.7781 -62.8861 118.497 54.6992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.17199999999997 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27S1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.935216 0.000000 2.868959 1.561620 0.000000 3.945821 1.554111 2.255816 0.000000 3.668254 2.437483 1.551023 2.428364 0.000000 4.304204 2.428100 2.425348 1.549707 1.545375 0.000000 2.797839 2.449416 2.492810 1.548314 2.970402 2.495268 0.000000 1.664932 2.363016 1.536190 2.318085 2.420813 2.818162 1.515651 0.000000 5.353674 1.542254 2.621195 2.589181 2.992269 2.963357 3.872339 3.808620 0.000000 4.185473 1.542884 2.612593 2.602265 3.870706 3.861253 2.967752 2.931663 2.469799 0.000000 3.301458 2.613391 1.514014 3.713874 2.573908 3.805819 3.873365 2.617054 3.223020 3.204795 0.000000 4.885218 2.251241 3.299873 1.092723 3.403002 2.218524 2.215064 3.312455 2.914776 2.961799 4.700039 0.000000 4.600759 2.903646 2.211710 3.186463 1.095415 2.187472 3.990602 3.412181 2.897408 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0.28976 1.10204 -0.29922 -0.18273 0.71307 0.14007 0.04966 -0.27829 0.11130 0.59494 -1.10258 0.51386 -0.26381 0.36497 0.04255 -0.61949 -0.02545 0.00737 -0.42117 0.41486 -0.11120 -0.03383 -0.24180 0.01822 0.16541 -0.12035 0.45692 0.40771 0.78570 -0.87046 0.43591 0.14502 -0.14442 -0.72369 0.16611 0.04800 -0.06144 -0.36129 0.05726 0.04564 0.17909 0.47165 -1.38369 -0.58734 -0.07486 0.39878 0.03917 -0.78218 0.24072 1.04514 -0.07908 -0.69410 0.27467 0.04218 1.32987 -0.20572 0.45090 1.75213 0.06336 -0.04138 -0.60009 0.25544 -0.51921 0.13717 0.06488 0.25218 -0.00373 0.07075 -0.00805 -0.00637 -0.02869 -0.00684 -0.02199 -0.07477 -0.05423 0.02567 -0.00361 0.12038 0.00285 0.05115 -0.00190 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74103 1.22737 0.97758 1.00871 1.06573 0.89730 1.79346 1.80302 1.80004 0.21227 0.21091 0.21163 0.62798 0.74831 0.70618 0.34658 0.78872 0.76240 1.17438 0.81396 0.72164 0.48469 0.85579 0.85613 0.85730 -0.05815 -0.02106 -0.04565 1.17435 0.81383 0.72364 0.52928 0.85099 0.88381 0.85480 -0.11242 -0.01834 -0.06221 1.17434 0.81402 0.72234 0.59187 0.87191 0.86893 0.87540 0.13371 0.08195 0.13340 1.17427 0.81413 0.72189 0.63347 0.92377 0.85989 0.88444 0.26568 0.11904 0.14559 1.17427 0.81418 0.72254 0.61605 0.92218 0.89381 0.85376 0.25145 0.15791 0.09079 1.17425 0.81410 0.72794 0.61018 0.87413 0.89885 0.91556 0.07124 0.16662 0.19059 1.17473 0.81363 0.77189 0.67327 0.92586 0.80064 0.73580 0.01528 0.24824 0.26397 1.17421 0.81422 0.72352 0.71750 0.87839 0.92555 0.92369 0.16877 0.23957 0.23831 1.17420 0.81423 0.72295 0.71243 0.93127 0.91189 0.88485 0.24933 0.20828 0.16928 1.17417 0.81426 0.72320 0.71788 0.93270 0.88138 0.92936 0.23330 0.16794 0.25121 0.52405 0.21977 0.51870 0.22929 0.51796 0.23794 0.51977 0.25892 0.52071 0.23933 0.51218 0.21538 0.51229 0.24077 0.51910 0.24163 0.51387 0.26406 0.51485 0.26481 0.51728 0.23876 0.51412 0.26425 0.51425 0.26642 0.51545 0.26780 0.51142 0.25016 0.51382 0.25335 3.3456 -0.8534 -0.1223 3.4549 -85.0301 -74.0685 -73.3253 2.1009 0.7590 0.0625 -7.5555 3.4061 4.1494 2.1009 0.7590 0.0625 81.0043 -15.4492 -3.0065 16.3392 -8.7234 -5.0978 17.6413 -6.0435 -0.6206 -2.0309 -1351.2291 -646.3810 -559.7751 10.5451 29.8212 26.5217 -0.1577 11.5190 -7.7207 -322.4196 -301.1354 -205.4963 3.8854 2.2791 2.3205 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 0 152.17199999999997 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27S1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.998469 0.000000 2.878653 1.593764 0.000000 4.058181 1.574748 2.310207 0.000000 3.711294 2.459515 1.588618 2.440703 0.000000 4.429731 2.451522 2.496980 1.558269 1.567580 0.000000 2.865403 2.434550 2.453729 1.555099 2.907664 2.492114 0.000000 1.681887 2.415156 1.529376 2.410492 2.431496 2.909548 1.531701 0.000000 5.391494 1.545441 2.631942 2.617908 2.998795 2.971817 3.868609 3.844093 0.000000 4.222312 1.548803 2.621366 2.623419 3.891740 3.888025 2.966980 2.963970 2.497655 0.000000 3.258650 2.681926 1.525231 3.787309 2.616280 3.878966 3.853939 2.597353 3.260284 3.266146 0.000000 4.996226 2.274284 3.361235 1.102657 3.442676 2.252193 2.245595 3.403770 2.977258 2.969493 4.784016 0.000000 4.600017 2.907709 2.205384 3.212484 1.105166 2.233231 3.938305 3.398307 2.884224 4.362212 2.727780 4.099366 0.000000 3.436257 3.418816 2.236297 3.210045 1.103594 2.242983 3.237052 2.587574 4.093288 4.731008 3.024642 4.224347 1.779364 0.000000 4.576750 3.419010 3.282758 2.213968 2.234790 1.104299 2.663781 3.273751 4.066022 4.739565 4.675774 2.725856 2.988839 2.420342 0.000000 5.484566 2.892519 3.241194 2.216746 2.225298 1.103752 3.474726 3.928355 2.834712 4.353649 4.464420 2.536879 2.392101 2.995357 1.777705 0.000000 3.167618 2.885243 3.189443 2.230887 3.934991 3.485940 1.105755 2.171631 4.351140 2.831928 4.430528 2.548726 4.919456 4.300524 3.670947 4.370744 0.000000 3.135762 3.419229 3.240740 2.242618 3.265116 2.689253 1.105168 2.189392 4.745598 4.067106 4.636783 2.765444 4.348422 3.304491 2.385422 3.697344 1.771159 0.000000 5.725093 2.231060 2.877235 2.881945 2.645374 2.631002 4.220185 4.178696 1.102739 3.496054 3.520849 3.293359 2.244854 3.716320 3.697801 2.210685 4.909028 4.917725 0.000000 6.183177 2.185465 3.578911 2.922404 3.907536 3.494352 4.293127 4.585646 1.106740 2.738492 4.303739 2.859893 3.851579 5.005944 4.513691 3.182219 4.605787 5.152831 1.782574 0.000000 5.664545 2.192459 2.962180 3.568900 3.580843 3.917088 4.618327 4.298069 1.105831 2.711873 3.048670 3.999718 3.289023 4.610806 5.018883 3.824021 5.026971 5.566444 1.782438 1.782008 0.000000 3.565245 2.230150 2.829976 2.908118 4.207734 4.248211 2.645544 2.602206 3.492030 1.103436 3.482332 3.315259 4.871175 4.851144 4.921076 4.922013 2.228334 3.705873 4.401139 3.785954 3.724415 0.000000 4.620648 2.192449 2.969140 3.572371 4.351823 4.638871 3.922272 3.572271 2.690844 1.105862 3.076352 3.985596 4.622532 5.189749 5.572473 5.027002 3.829262 5.025437 3.723887 3.026102 2.432331 1.777138 0.000000 5.167890 2.195025 3.572521 2.915035 4.635255 4.302068 3.469713 3.855601 2.769214 1.106328 4.318828 2.836454 5.073316 5.540420 5.122061 4.600050 3.161051 4.502572 3.801479 2.546426 3.095299 1.788469 1.782721 0.000000 4.345362 2.969159 2.179144 4.206766 2.864934 4.118878 4.618633 3.539889 2.983634 3.676842 1.105383 5.121409 2.537142 3.424101 5.026868 4.446276 5.242552 5.410668 3.090093 4.052534 2.540471 4.162729 3.325846 4.611076 0.000000 3.016319 3.617055 2.175089 4.468832 2.890855 4.337688 4.289062 2.854498 4.262352 4.244933 1.104570 5.534500 3.024961 2.888000 4.952567 5.009009 4.934388 4.883671 4.361373 5.330132 4.095582 4.281574 4.103109 5.322232 1.793303 0.000000 3.320921 2.967072 2.183924 4.223862 3.576774 4.656583 4.136083 2.896252 3.642665 2.987142 1.104863 5.128874 3.773475 4.003413 5.463519 5.270592 4.451022 5.029930 4.171007 4.557961 3.263474 3.063233 2.554916 4.059578 1.795099 1.774992 0.000000 1.4169365 0.8318234 0.7871095 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= 148 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 25478 LenC2= 5111 LenP2D= 17925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.60D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -787.795002159621 -787.835928583302 -0.040926423681 -788.007274129011 -0.171345545709 -787.669400609607 0.337873519404 -788.030607643680 -0.361207034073 -788.075414724997 -0.044807081317 -788.075689845259 -0.000275120262 -788.075718659895 -0.000028814636 -788.075721190208 -0.000002530313 -788.075523287896 0.000197902312 -788.075523559541 -0.000000271645 -788.075523230749 0.000000328792 -788.075523869212 -0.000000638463 -788.075523890772 -0.000000021560 -788.075523890891 -0.000000000119 -788.075523890905 -0.000000000014 -788.075523890920 -0.000000000015 -788.075523891 17 7.853408850973e+02 -3.380890064712e+03 1.042326487256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31627491e+00 -3.35765290e-01 -4.81227510e-02 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 16 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 -0.012590970 0.007329479 -0.002672852 0.011561280 -0.002004316 0.005985109 -0.004864930 0.011446616 0.003364782 0.009679260 -0.017885895 0.007793970 -0.001804981 -0.008584412 -0.003644404 0.004798595 -0.006066921 0.000800564 0.018158133 0.008406038 -0.013289444 -0.013879543 0.005246998 -0.003305941 -0.002931369 -0.000370254 -0.002129295 -0.002779132 -0.000712677 -0.001522891 -0.006571267 0.001785561 -0.000437451 0.006007751 -0.002558273 0.004228071 0.002175907 0.006787494 -0.003078115 -0.005108548 0.002892837 -0.002957500 -0.002135913 -0.005850459 0.001324374 0.005386122 -0.002657059 -0.000393904 -0.003146343 -0.000416901 0.006441090 -0.004811785 -0.004300530 0.001438656 -0.000134433 -0.004393847 -0.006659625 0.003878447 -0.001643317 0.005050466 0.000576104 0.006536474 0.000528325 -0.007477344 -0.001236994 0.001883077 0.002150047 0.005625995 -0.001496897 0.005169337 -0.002053692 0.003753008 0.006885710 0.000287019 -0.002791564 -0.005662539 0.000471371 -0.002788687 -0.002527595 0.003919669 0.004577079 0.018158133 0.005912241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.082594594961 -788.082609736196 -0.000015141235 -788.082609553641 0.000000182555 -788.082609764913 -0.000000211273 -788.082609796678 -0.000000031765 -788.082609797425 -0.000000000746 -788.082609797453 -0.000000000028 -788.082609797447 0.000000000006 -788.082609797 8 7.848440813153e+02 -3.366710768373e+03 1.035543163235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 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 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 -88.047576 -9.958174 -9.920887 -9.920192 -9.908609 -9.905394 -9.903564 -9.898728 -9.887779 -9.885603 -9.880896 -7.649578 -5.671383 -5.669443 -5.658847 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1.966057 1.543169 1.882035 1.949444 2.205555 2.529336 1.613640 2.204439 2.101617 2.217354 2.280675 2.640906 2.046470 2.025670 1.961939 2.208700 2.261951 2.026032 1.958730 2.117742 1.985965 1.920210 2.265194 2.223509 2.361009 2.123084 2.349132 2.309755 2.762817 2.675639 2.956293 3.115894 3.024052 3.159253 3.041035 3.019808 2.911513 2.789913 2.762039 2.870309 2.693800 2.652802 2.745071 2.679402 2.764368 2.909030 2.721781 2.785985 2.864686 2.917708 2.819015 2.826920 2.891454 2.880421 2.964239 13.857861 13.843311 13.926290 29.755435 57.416159 57.407010 57.403249 57.411439 57.401236 57.399281 57.392288 57.389648 57.374794 57.390245 495.206657 7.848440813153D+02 PT1111.300S 2017-04-14T04:05:09.000+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 S 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 0.070799 0.360968 0.362281 -0.267855 -0.542170 -0.496936 -0.443454 -0.423319 -0.803733 -0.778712 -0.825391 0.256180 0.252013 0.244097 0.221308 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-0.00224 -0.14776 0.10372 0.51823 -1.36787 -0.51029 -0.08057 0.47522 0.04294 -0.65511 0.19326 -0.95058 0.76476 0.66381 0.10396 -0.01265 0.65077 -0.80124 -0.17716 1.92810 0.18263 0.46478 -0.22282 0.14373 -0.49525 0.09817 0.01410 0.30638 0.00161 0.08366 0.00622 0.00202 -0.02816 0.00331 -0.05707 0.07099 -0.04970 0.02294 -0.01915 -0.09126 0.01960 0.06515 -0.00037 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74104 1.22736 0.97770 1.00870 1.06702 0.89442 1.79306 1.80318 1.79973 0.21236 0.21089 0.21173 0.62273 0.75015 0.70097 0.36400 0.79256 0.76265 1.17444 0.81397 0.72143 0.50191 0.84817 0.84659 0.84985 -0.05213 -0.01222 -0.04254 1.17441 0.81384 0.72282 0.54209 0.84588 0.87276 0.84412 -0.09267 -0.00755 -0.04408 1.17438 0.81405 0.72242 0.59985 0.86371 0.86233 0.87264 0.11932 0.08419 0.12794 1.17434 0.81414 0.72137 0.65241 0.91610 0.84812 0.87264 0.24727 0.11884 0.14873 1.17431 0.81420 0.72238 0.62852 0.91560 0.88674 0.84776 0.23588 0.15987 0.09259 1.17429 0.81411 0.72596 0.62608 0.86803 0.89161 0.91061 0.07093 0.16871 0.19130 1.17476 0.81365 0.77074 0.67701 0.92049 0.80560 0.72204 0.01901 0.23627 0.26538 1.17423 0.81425 0.72191 0.72800 0.87539 0.92025 0.91708 0.16689 0.23813 0.23218 1.17423 0.81425 0.72158 0.72140 0.92551 0.90665 0.87976 0.24697 0.20630 0.16744 1.17420 0.81428 0.72159 0.72782 0.92862 0.87531 0.92140 0.22957 0.16811 0.24644 0.51816 0.23644 0.51422 0.24564 0.51453 0.24261 0.51565 0.26878 0.51676 0.25027 0.50731 0.22892 0.50808 0.24909 0.51469 0.25131 0.50978 0.27315 0.51071 0.27067 0.51307 0.24697 0.51018 0.27311 0.51033 0.27527 0.51138 0.27938 0.50639 0.25529 0.50952 0.26201 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 S 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 0.059736 0.350518 0.328385 -0.240829 -0.513956 -0.477864 -0.441634 -0.404941 -0.788316 -0.764088 -0.807357 0.245398 0.240137 0.242858 0.215571 0.232974 0.263773 0.242834 0.234008 0.217076 0.218619 0.239956 0.216706 0.214397 0.209239 0.238327 0.228472 0.00000 1.34055728e+00 -3.79865885e-01 -4.57189009e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4074 -0.9655 -0.1162 3.5434 -85.2313 -74.2789 -73.6703 2.1017 0.8954 -0.1884 -7.5045 3.4479 4.0566 2.1017 0.8954 -0.1884 81.8800 -19.6538 -2.2210 16.8907 -10.6229 -4.6466 17.6049 -7.2241 -0.0978 -1.7145 -1384.7665 -664.2963 -564.8693 28.1626 27.2493 43.3628 -0.1516 7.0242 -9.9983 -330.3824 -305.5106 -209.7361 2.4097 0.7520 8.8172 0 -788.0826098 6.787E-9 5.657E-5 -5.5794091,2.5634518,3.0159573,1.5625518,0.6656983,-0.1400866 C01 [X(C10H16S1)] 1.3405573 -0.3798659 -0.0457189 @ 0.000007279 0.000019130 0.000000701 0.000019957 0.000074107 0.000070286 0.000165933 -0.000123475 -0.000159813 0.000012104 0.000004528 0.000018490 -0.000107948 0.000148958 0.000128030 0.000009780 -0.000124259 0.000008965 0.000063331 -0.000149820 -0.000097656 -0.000162581 0.000017864 0.000040988 0.000009579 0.000050163 -0.000055934 0.000017196 0.000002658 0.000011668 -0.000056562 0.000080248 0.000017014 -0.000013865 -0.000007699 0.000018251 0.000037319 0.000046554 -0.000038005 -0.000014896 -0.000015823 -0.000030944 -0.000044220 -0.000011552 -0.000007861 0.000010313 0.000014737 -0.000038076 0.000015855 0.000005663 0.000035663 -0.000028307 -0.000017477 -0.000007510 -0.000021236 -0.000007975 -0.000028016 0.000017803 -0.000016026 0.000043578 0.000007680 0.000020750 0.000005606 -0.000038548 -0.000020671 -0.000006893 0.000022961 0.000009310 0.000002498 0.000037487 -0.000026990 0.000023376 0.000053927 0.000028877 -0.000033289 -0.000027778 0.000009725 0.000023504 0.000007438 -0.000011501 0.000055379 152.17199999999997 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27S1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000005446 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.17199999999997 0 1 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27S1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14697.inp" -scrdir="/scratch/" chk=000005446-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005446 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 32 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 31.9720718 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 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 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| 0.000832 0.000145 0.054126 0.012473 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.016749e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 758.2409316934 150 340 150 46 46 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 27 27 27 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 0 152.17199999999997 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27S1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.998469 0.000000 2.878652 1.593765 0.000000 4.058181 1.574749 2.310207 0.000000 3.711294 2.459515 1.588618 2.440703 0.000000 4.429731 2.451523 2.496980 1.558269 1.567580 0.000000 2.865402 2.434550 2.453729 1.555100 2.907664 2.492115 0.000000 1.681887 2.415156 1.529375 2.410492 2.431497 2.909548 1.531701 0.000000 5.391494 1.545441 2.631942 2.617907 2.998794 2.971818 3.868609 3.844093 0.000000 4.222311 1.548803 2.621366 2.623419 3.891740 3.888025 2.966979 2.963969 2.497655 0.000000 3.258649 2.681926 1.525231 3.787309 2.616280 3.878966 3.853939 2.597354 3.260284 3.266146 0.000000 4.996226 2.274284 3.361234 1.102657 3.442676 2.252193 2.245596 3.403769 2.977258 2.969492 4.784015 0.000000 4.600016 2.907709 2.205383 3.212484 1.105166 2.233231 3.938305 3.398307 2.884224 4.362211 2.727780 4.099365 0.000000 3.436257 3.418816 2.236297 3.210045 1.103594 2.242983 3.237052 2.587575 4.093288 4.731007 3.024642 4.224347 1.779364 0.000000 4.576749 3.419010 3.282757 2.213968 2.234790 1.104298 2.663782 3.273750 4.066022 4.739565 4.675774 2.725857 2.988839 2.420341 0.000000 5.484565 2.892518 3.241193 2.216746 2.225297 1.103751 3.474726 3.928354 2.834711 4.353649 4.464419 2.536878 2.392100 2.995356 1.777705 0.000000 3.167618 2.885242 3.189443 2.230887 3.934990 3.485940 1.105755 2.171630 4.351139 2.831927 4.430528 2.548725 4.919456 4.300524 3.670947 4.370743 0.000000 3.135762 3.419230 3.240740 2.242619 3.265117 2.689253 1.105168 2.189391 4.745598 4.067106 4.636783 2.765445 4.348422 3.304491 2.385422 3.697344 1.771159 0.000000 5.725093 2.231060 2.877236 2.881946 2.645374 2.631002 4.220186 4.178696 1.102739 3.496054 3.520850 3.293359 2.244854 3.716320 3.697801 2.210685 4.909027 4.917726 0.000000 6.183177 2.185465 3.578912 2.922405 3.907536 3.494353 4.293128 4.585646 1.106740 2.738492 4.303739 2.859893 3.851579 5.005944 4.513692 3.182219 4.605786 5.152831 1.782574 0.000000 5.664546 2.192459 2.962181 3.568900 3.580843 3.917088 4.618327 4.298069 1.105831 2.711873 3.048671 3.999718 3.289023 4.610806 5.018883 3.824020 5.026971 5.566445 1.782438 1.782008 0.000000 3.565245 2.230151 2.829976 2.908118 4.207734 4.248212 2.645544 2.602206 3.492030 1.103436 3.482332 3.315259 4.871175 4.851145 4.921076 4.922013 2.228334 3.705873 4.401140 3.785954 3.724416 0.000000 4.620648 2.192449 2.969140 3.572371 4.351823 4.638871 3.922272 3.572271 2.690844 1.105862 3.076352 3.985596 4.622531 5.189749 5.572473 5.027002 3.829261 5.025438 3.723887 3.026102 2.432331 1.777138 0.000000 5.167890 2.195025 3.572521 2.915035 4.635254 4.302068 3.469712 3.855600 2.769214 1.106328 4.318828 2.836454 5.073315 5.540420 5.122061 4.600050 3.161050 4.502572 3.801479 2.546426 3.095299 1.788469 1.782721 0.000000 4.345362 2.969160 2.179145 4.206767 2.864935 4.118879 4.618634 3.539890 2.983634 3.676842 1.105383 5.121409 2.537142 3.424102 5.026868 4.446275 5.242552 5.410668 3.090093 4.052535 2.540471 4.162730 3.325846 4.611076 0.000000 3.016318 3.617054 2.175088 4.468831 2.890855 4.337687 4.289061 2.854498 4.262351 4.244932 1.104569 5.534499 3.024960 2.887999 4.952566 5.009008 4.934387 4.883670 4.361373 5.330132 4.095582 4.281573 4.103108 5.322231 1.793302 0.000000 3.320921 2.967072 2.183924 4.223862 3.576774 4.656583 4.136083 2.896252 3.642665 2.987141 1.104863 5.128874 3.773474 4.003413 5.463519 5.270592 4.451021 5.029930 4.171008 4.557961 3.263474 3.063233 2.554916 4.059578 1.795100 1.774992 0.000000 C10H16S 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 0 152.17199999999997 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27S1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4169365 0.8318235 0.7871096 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= 5253 NPrTT= 25478 LenC2= 5111 LenP2D= 17925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.60D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -787.817583161856 -787.854330020577 -0.036746858720 -788.016907428838 -0.162577408261 -787.690277436942 0.326629991896 -788.039064088356 -0.348786651414 -788.082224168417 -0.043160080062 -788.082483126356 -0.000258957939 -788.082511235432 -0.000028109076 -788.082513354434 -0.000002119002 -788.082552768258 -0.000039413824 -788.082552808256 -0.000000039998 -788.082552774890 0.000000033366 -788.082553163346 -0.000000388455 -788.082553186986 -0.000000023640 -788.082553187038 -0.000000000052 -788.082553187087 -0.000000000049 -788.082553187076 0.000000000012 -788.082553187 17 7.848444264375e+02 -3.366711218184e+03 1.035543306866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862782. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.70D-15 1.19D-09 XBig12= 2.62D+02 1.25D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.70D-15 1.19D-09 XBig12= 8.15D+01 2.22D+00. 81 vectors produced by pass 2 Test12= 5.70D-15 1.19D-09 XBig12= 2.01D-01 5.07D-02. 81 vectors produced by pass 3 Test12= 5.70D-15 1.19D-09 XBig12= 8.77D-05 1.45D-03. 38 vectors produced by pass 4 Test12= 5.70D-15 1.19D-09 XBig12= 5.06D-09 6.62D-06. 4 vectors produced by pass 5 Test12= 5.70D-15 1.19D-09 XBig12= 3.43D-13 6.61D-08. 1 vectors produced by pass 6 Test12= 5.70D-15 1.19D-09 XBig12= 3.11D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.497 -4.505 106.119 0.265 1.762 102.136 274.514 -20.709 172.792 -0.929 4.515 168.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1213.200S 2017-04-14T04:10:25.000+02:00 -88.04757 -9.95817 -9.92088 -9.92019 -9.90860 -9.90538 -9.90357 -9.89872 -9.88778 -9.88561 -9.88089 -7.64957 -5.67138 -5.66944 -5.65884 -0.81606 -0.71490 -0.69280 -0.68823 -0.63892 -0.61332 -0.59516 -0.57384 -0.52020 -0.48009 -0.44342 -0.43084 -0.42956 -0.40824 -0.38703 -0.36851 -0.35722 -0.35252 -0.34573 -0.33825 -0.33210 -0.32788 -0.31631 -0.30278 -0.29612 -0.28724 -0.28191 -0.28153 -0.25781 -0.23471 -0.17231 -0.09191 0.06511 0.07815 0.08576 0.08845 0.09895 0.10554 0.11718 0.12305 0.12545 0.13410 0.13660 0.14416 0.15038 0.15280 0.16090 0.16210 0.17099 0.17914 0.19215 0.19448 0.20318 0.21195 0.22384 0.23282 0.23957 0.24794 0.25452 0.26227 0.27506 0.28444 0.29612 0.30573 0.31284 0.34064 0.34307 0.35476 0.36694 0.37316 0.39464 0.40240 0.41123 0.41435 0.43092 0.45595 0.46042 0.47565 0.48465 0.48647 0.51086 0.51398 0.53739 0.54553 0.56357 0.57229 0.59796 0.60857 0.62726 0.65954 0.70355 0.76157 0.77895 0.82992 0.83700 0.88995 0.92830 0.95067 0.96098 0.99560 1.01939 1.05087 1.06312 1.07549 1.08516 1.12051 1.13034 1.14804 1.16396 1.16780 1.19744 1.20583 1.22308 1.24332 1.25333 1.28035 1.32314 1.34671 1.41225 1.47806 5.12893 5.17840 5.20475 7.45482 22.42818 22.56479 22.60672 22.61536 22.62930 22.65580 22.67235 22.68153 22.68552 22.71022 191.70108 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 S 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 0.059785 0.350685 0.328568 -0.240928 -0.514169 -0.477549 -0.441450 -0.405001 -0.788478 -0.764139 -0.807445 0.245380 0.240157 0.242888 0.215505 0.232883 0.263699 0.242788 0.234015 0.217082 0.218628 0.239944 0.216704 0.214407 0.209218 0.238348 0.228474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S C C C C C C C C C C 0.059785 0.350685 0.328568 0.004451 -0.031123 -0.029161 0.065037 -0.405001 -0.118753 -0.093084 -0.131404 0.00000 -1.37012782e+00 2.58126050e-01 -7.47429207e-03 1.40496557e+02 -4.50519163e+00 1.06119385e+02 2.65438976e-01 1.76197628e+00 1.02136122e+02 -10.4856 -7.4251 -0.0012 0.0006 0.0014 26.2005 82.2083 140.3003 184.5523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 82.0105 140.2597 184.5251 199.2553 201.3676 232.9314 243.6553 257.6316 283.2485 357.6762 376.4921 386.0032 428.4607 446.0489 507.8199 542.6860 582.3309 626.5076 663.4146 735.6375 808.7216 835.4792 852.9535 900.5323 918.0987 942.0075 948.9549 951.0699 987.8494 1001.7140 1022.0624 1034.0378 1074.8137 1085.8436 1110.6281 1125.6392 1160.7965 1174.1892 1192.8907 1208.8816 1217.2914 1234.3750 1257.8760 1268.4298 1291.0437 1303.5931 1316.1245 1383.3059 1390.3187 1404.0675 1434.3092 1457.2016 1462.2921 1467.4180 1472.1377 1480.5722 1486.3324 1490.3798 1500.0978 2976.3134 2979.3556 2981.5259 3003.2837 3007.8337 3015.2120 3055.3127 3057.4970 3058.8904 3062.1912 3065.5957 3075.0798 3077.6029 3079.3609 3082.8700 3088.0082 4.5257 1.0972 1.3527 1.7064 1.2031 2.5173 2.3850 2.8887 1.9291 2.5908 2.6227 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