Gaussian 09 GINC-KIMIK2032 CBGUSER 000256966 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.18819999999994 0 1 AuxInfo=1/0/N:14,15,9,11,12,7,5,8,6,13,10,4,3,2,1/CRV:10.3,11.3,13.1,14.1/rA:34SO1O1NCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s5;s2s4s6;s7;s8;s3s4s8;s11;s12;s5;s6;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12078.inp" -scrdir="/scratch/" chk=000256966.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256966 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 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 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 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 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 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 14 14 14 15 15 15 6 8 10 13 10 13 28 6 7 9 16 10 17 11 18 19 12 13 20 21 22 23 14 24 25 15 26 27 29 30 31 32 33 34 1.8095 1.8133 1.2124 1.2124 1.4269 1.4257 1.0381 1.5464 1.5406 1.5303 1.1267 1.511 1.1211 1.5364 1.1074 1.1087 1.5304 1.5128 1.1195 1.0979 1.095 1.097 1.5268 1.1087 1.1076 1.5234 1.116 1.1111 1.0965 1.0958 1.0959 1.0963 1.0977 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 10 13 6 6 6 7 7 9 1 1 1 5 5 10 5 5 5 11 11 18 1 1 1 12 12 13 5 5 5 21 21 22 2 2 4 7 7 7 14 14 24 8 8 8 15 15 26 3 3 4 11 11 11 29 29 30 12 12 12 32 32 33 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 13 28 28 7 9 16 9 16 16 5 10 17 10 17 17 11 18 19 18 19 19 12 13 20 13 20 20 21 22 23 22 23 23 4 6 6 14 24 25 24 25 25 15 26 27 26 27 27 4 8 8 29 30 31 30 31 31 32 33 34 33 34 34 99.6108 130.3413 114.6923 114.7468 112.2468 110.1112 106.1283 111.7533 107.9616 108.385 108.6533 109.1903 110.1455 111.8798 108.7797 108.1862 111.5616 110.8138 110.1404 109.4507 108.8592 105.8368 107.4112 108.0918 110.8789 111.5876 109.9724 108.8876 110.6854 112.0763 112.3351 107.1416 106.7472 107.5596 116.9447 124.791 118.2066 111.5179 109.7795 110.061 109.6184 109.7027 106.011 112.3944 108.608 110.7868 109.831 110.2851 104.6329 117.2513 124.7948 117.9031 111.5866 111.7517 111.1518 107.3561 107.3015 107.4575 112.0611 112.1516 110.7803 107.4031 107.1261 107.0377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 13 13 28 28 10 10 28 28 7 7 7 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 7 7 7 16 16 16 1 1 5 5 17 17 5 5 5 18 18 18 19 19 19 1 1 1 13 13 13 20 20 20 1 1 12 12 20 20 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 8 8 8 10 10 10 10 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 10 17 12 13 20 2 6 2 6 3 8 3 8 1 10 17 1 10 17 1 10 17 11 18 19 11 18 19 11 18 19 21 22 23 21 22 23 21 22 23 2 4 2 4 2 4 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 3 4 3 4 3 4 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -178.3936 59.3334 -59.3314 178.2812 -61.1818 58.0994 -177.3188 5.3108 -3.064 179.5656 174.6719 -7.7938 0.4196 177.9539 -49.8528 70.7728 -169.7684 75.3307 -164.0437 -44.5849 -167.5705 -46.9449 72.5139 -159.8575 77.9164 -38.8517 75.8652 -46.3609 -163.1291 -43.2349 -165.461 77.7708 178.8851 59.3403 -61.8983 -55.65 -175.1948 63.5666 63.1991 -56.3458 -177.5843 148.001 -34.8536 27.6883 -155.1663 -92.1193 85.0262 -179.3307 58.9794 -57.3398 -56.3237 -178.0136 65.6672 58.9196 -62.7703 -179.0895 -77.4629 160.8086 46.4197 164.2372 42.5088 -71.8801 43.2927 -78.4357 167.1754 -143.7345 38.9349 -25.8428 156.8266 95.7321 -81.5985 -60.0462 60.1703 -179.7832 61.7369 -178.0465 -58.0 177.7563 -62.0272 58.0193 -60.6601 60.2322 179.7602 60.3693 -178.7384 -59.2104 175.1789 -63.9288 55.5991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 204 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 34 34 34 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= 8778 NPrTT= 43149 LenC2= 8050 LenP2D= 25739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.20D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00271 0.00321 0.00337 0.00407 0.00437 0.00471 0.00827 0.00964 0.01346 0.01400 0.02969 0.03232 0.03323 0.03399 0.03516 0.03561 0.04249 0.04450 0.04587 0.04735 0.04788 0.04843 0.04861 0.05109 0.05205 0.05482 0.05500 0.05510 0.05534 0.05567 0.05636 0.08228 0.08277 0.08457 0.08475 0.08766 0.12107 0.12269 0.12295 0.14323 0.15608 0.15958 0.15986 0.16000 0.16001 0.16003 0.16009 0.16014 0.16046 0.16076 0.16305 0.17297 0.17583 0.19293 0.20123 0.21141 0.21722 0.21916 0.22486 0.24211 0.24757 0.25013 0.25997 0.28262 0.28817 0.29033 0.29406 0.29514 0.29948 0.30027 0.30483 0.30981 0.31490 0.31642 0.31916 0.32487 0.32729 0.32741 0.32870 0.32885 0.33163 0.33934 0.33945 0.33984 0.34052 0.34095 0.34124 0.34156 0.34237 0.35145 0.39234 0.41041 0.41824 0.85161 0.98768 RFO step: Lambda=-4.24029386D-08. 1 2 3 0.00116580 0.00000123 0.00000000 0.00000079 0.00000010 0.00000010 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 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 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 3.60694 3.59801 2.38083 2.37983 2.67365 2.67364 1.94480 2.92835 2.93585 2.92227 2.09673 2.89690 2.09833 2.92253 2.09751 2.09278 2.91079 2.89568 2.09771 2.08507 2.09115 2.08930 2.91809 2.09584 2.09306 2.91386 2.08880 2.09124 2.09013 2.09090 2.08893 2.09095 2.08737 2.08715 1.64569 2.30307 1.98983 1.98994 1.95851 1.92695 1.83484 1.96953 1.87052 1.89657 1.94868 1.92875 1.83363 1.97267 1.90100 1.87193 1.98719 1.91160 1.90187 1.90754 1.88877 1.86268 1.92593 1.92368 1.85052 1.95949 1.91586 1.88473 1.93477 1.94085 1.94170 1.87568 1.88646 1.88180 2.07295 2.15128 2.05832 1.95781 1.90261 1.92354 1.91070 1.90544 1.86121 1.97369 1.87428 1.90334 1.92708 1.92964 1.85095 2.07480 2.14976 2.05822 1.93537 1.93792 1.94481 1.87879 1.88247 1.88184 1.93908 1.94931 1.92702 1.88067 1.88022 1.88503 -3.03871 1.03292 -0.98081 3.06571 -1.04342 0.99210 -3.13456 0.04408 -0.02330 -3.12785 3.11346 -0.05763 0.00220 3.11430 -0.97406 1.21337 -2.99109 1.23947 -2.85629 -0.77757 -3.00133 -0.81390 1.26482 -2.93766 1.20407 -0.82761 1.15509 -0.98636 -3.01804 -0.93202 -3.07347 1.17803 3.03048 0.94492 -1.15300 -1.04532 -3.13088 1.05439 1.02669 -1.05887 3.12640 2.54444 -0.63599 0.34628 -2.83414 -1.74916 1.35360 3.05911 0.94003 -1.09706 -1.08040 3.08370 1.04661 0.94176 -1.17732 3.06877 -1.18978 2.96309 0.96469 2.94002 0.80970 -1.18870 0.84355 -1.28677 2.99801 -2.51150 0.66095 -0.35685 2.81561 1.75760 -1.35313 -1.04509 1.04286 3.14094 1.06934 -3.12590 -1.02781 3.10078 -1.09446 1.00363 -1.04655 1.05388 -3.13156 1.05392 -3.12884 -1.03109 3.09675 -1.08601 1.01174 -0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00004 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-0.00022 -0.00025 -0.00025 -0.00016 -0.00019 -0.00024 -0.00016 -0.00019 0.00026 0.00027 0.00025 0.00021 0.00021 0.00020 0.00021 0.00022 0.00020 -0.00011 0.00012 -0.00015 0.00008 -0.00009 0.00015 0.00032 0.00031 0.00034 0.00023 0.00022 0.00024 0.00026 0.00025 0.00028 0.00013 0.00007 0.00005 0.00004 -0.00002 -0.00004 0.00009 0.00003 0.00002 -0.00003 0.00012 0.00001 0.00016 -0.00001 0.00014 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00009 0.00007 0.00008 -0.00006 -0.00007 0.00005 0.00007 -0.00005 -0.00007 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00011 0.00003 -0.00003 -0.00003 0.00002 0.00001 -0.00009 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00008 -0.00009 0.00001 0.00010 0.00011 0.00009 0.00007 -0.00005 -0.00009 -0.00013 0.00007 -0.00009 0.00003 -0.00001 0.00002 -0.00001 -0.00007 -0.00005 0.00007 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-0.00014 -0.00007 0.00017 0.00024 0.00025 -0.00061 -0.00047 0.00001 0.00016 0.00083 0.00062 0.00020 0.00000 -0.00035 -0.00031 -0.00039 -0.00038 -0.00034 -0.00043 -0.00040 -0.00036 -0.00045 -0.00199 -0.00174 -0.00183 -0.00210 -0.00185 -0.00194 -0.00184 -0.00160 -0.00168 -0.00035 -0.00037 -0.00039 -0.00022 -0.00024 -0.00027 -0.00046 -0.00048 -0.00050 0.00036 0.00021 0.00031 0.00016 0.00037 0.00022 0.00027 0.00024 0.00028 0.00002 -0.00002 0.00003 0.00012 0.00009 0.00013 -0.00029 -0.00028 -0.00037 -0.00037 -0.00036 -0.00046 -0.00031 -0.00030 -0.00040 -0.00068 -0.00046 -0.00068 -0.00047 -0.00076 -0.00054 -0.00031 -0.00031 -0.00031 -0.00030 -0.00030 -0.00030 -0.00027 -0.00027 -0.00027 -0.00064 -0.00063 -0.00063 -0.00067 -0.00065 -0.00065 -0.00057 -0.00056 -0.00056 3.60685 3.59791 2.38089 2.37991 2.67362 2.67357 1.94479 2.92840 2.93581 2.92224 2.09674 2.89687 2.09836 2.92251 2.09748 2.09279 2.91083 2.89564 2.09774 2.08508 2.09114 2.08929 2.91810 2.09584 2.09308 2.91390 2.08879 2.09123 2.09011 2.09089 2.08892 2.09093 2.08737 2.08714 1.64579 2.30303 1.98982 1.99001 1.95863 1.92705 1.83494 1.96937 1.87046 1.89646 1.94871 1.92875 1.83367 1.97270 1.90098 1.87186 1.98704 1.91153 1.90199 1.90749 1.88890 1.86273 1.92585 1.92376 1.85057 1.95954 1.91580 1.88468 1.93469 1.94085 1.94171 1.87573 1.88646 1.88181 2.07292 2.15122 2.05840 1.95783 1.90259 1.92349 1.91073 1.90547 1.86121 1.97361 1.87429 1.90335 1.92711 1.92961 1.85103 2.07478 2.14970 2.05830 1.93537 1.93793 1.94481 1.87879 1.88247 1.88184 1.93903 1.94927 1.92704 1.88072 1.88023 1.88504 -3.03879 1.03279 -0.98088 3.06587 -1.04319 0.99236 -3.13517 0.04361 -0.02329 -3.12770 3.11429 -0.05701 0.00241 3.11430 -0.97441 1.21307 -2.99149 1.23909 -2.85663 -0.77799 -3.00173 -0.81426 1.26437 -2.93965 1.20233 -0.82944 1.15300 -0.98821 -3.01998 -0.93386 -3.07507 1.17635 3.03013 0.94455 -1.15339 -1.04555 -3.13113 1.05412 1.02623 -1.05935 3.12590 2.54480 -0.63578 0.34659 -2.83398 -1.74880 1.35382 3.05938 0.94027 -1.09678 -1.08039 3.08369 1.04664 0.94188 -1.17724 3.06890 -1.19006 2.96282 0.96431 2.93965 0.80934 -1.18917 0.84324 -1.28706 2.99762 -2.51218 0.66049 -0.35753 2.81514 1.75684 -1.35368 -1.04540 1.04255 3.14063 1.06903 -3.12621 -1.02812 3.10051 -1.09473 1.00335 -1.04719 1.05325 -3.13219 1.05325 -3.12949 -1.03175 3.09618 -1.08656 1.01118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.005771 0.001166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.256779e-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 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 14 14 14 15 15 15 6 8 10 13 10 13 28 6 7 9 16 10 17 11 18 19 12 13 20 21 22 23 14 24 25 15 26 27 29 30 31 32 33 34 1.9087 1.904 1.2599 1.2594 1.4148 1.4148 1.0291 1.5496 1.5536 1.5464 1.1095 1.533 1.1104 1.5465 1.11 1.1075 1.5403 1.5323 1.1101 1.1034 1.1066 1.1056 1.5442 1.1091 1.1076 1.5419 1.1053 1.1066 1.106 1.1065 1.1054 1.1065 1.1046 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 10 13 6 6 6 7 7 9 1 1 1 5 5 10 5 5 5 11 11 18 1 1 1 12 12 13 5 5 5 21 21 22 2 2 4 7 7 7 14 14 24 8 8 8 15 15 26 3 3 4 11 11 11 29 29 30 12 12 12 32 32 33 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 13 28 28 7 9 16 9 16 16 5 10 17 10 17 17 11 18 19 18 19 19 12 13 20 13 20 20 21 22 23 22 23 23 4 6 6 14 24 25 24 25 25 15 26 27 26 27 27 4 8 8 29 30 31 30 31 31 32 33 34 33 34 34 94.2914 131.9562 114.0089 114.0152 112.2144 110.406 105.1287 112.8456 107.1729 108.6652 111.6512 110.5091 105.0595 113.0258 108.9195 107.254 113.8577 109.5268 108.969 109.2943 108.2185 106.7234 110.3478 110.2186 106.027 112.2703 109.7708 107.9869 110.854 111.2026 111.2511 107.4687 108.0861 107.8192 118.7712 123.2591 117.9333 112.1742 109.0113 110.2109 109.4751 109.1736 106.6394 113.0842 107.3882 109.0533 110.4136 110.5603 106.0519 118.8773 123.1724 117.9273 110.8886 111.0347 111.4296 107.647 107.8573 107.8217 111.1013 111.6871 110.4101 107.7543 107.7287 108.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 13 13 28 28 10 10 28 28 7 7 7 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 7 7 7 16 16 16 1 1 5 5 17 17 5 5 5 18 18 18 19 19 19 1 1 1 13 13 13 20 20 20 1 1 12 12 20 20 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 6 6 8 8 8 10 10 10 10 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 10 17 12 13 20 2 6 2 6 3 8 3 8 1 10 17 1 10 17 1 10 17 11 18 19 11 18 19 11 18 19 21 22 23 21 22 23 21 22 23 2 4 2 4 2 4 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 3 4 3 4 3 4 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -174.105 59.182 -56.1961 175.6522 -59.7838 56.8433 -179.5969 2.5255 -1.3351 -179.2127 178.388 -3.3021 0.1263 178.4362 -55.8096 69.5211 -171.377 71.0161 -163.6532 -44.5512 -171.9638 -46.6331 72.4688 -168.3157 68.9883 -47.4187 66.182 -56.514 -172.921 -53.4007 -176.0968 67.4963 173.6336 54.1399 -66.0619 -59.8926 -179.3864 60.4118 58.8249 -60.6689 179.1293 145.7854 -36.4394 19.8406 -162.3842 -100.2196 77.5555 175.274 53.8598 -62.8572 -61.9026 176.6832 59.9662 53.9586 -67.4556 175.8274 -68.1692 169.7727 55.2725 168.4506 46.3925 -68.1077 48.3318 -73.7263 171.7735 -143.8983 37.8698 -20.4458 161.3224 100.7031 -77.5287 -59.8793 59.7512 179.9628 61.2685 -179.101 -58.8894 177.6615 -62.708 57.5036 -59.9626 60.3832 -179.4249 60.385 -179.2692 -59.0773 177.4307 -62.2235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.18819999999994 AuxInfo=1/0/N:14,15,9,11,12,7,5,8,6,13,10,4,3,2,1/CRV:10.3,11.3,13.1,14.1/rA:34SO1O1NCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s5;s2s4s6;s7;s8;s3s4s8;s11;s12;s5;s6;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.824158 0.000000 3.793374 4.495655 0.000000 2.950298 2.252527 2.255126 0.000000 2.730491 2.871124 5.693154 3.813485 0.000000 1.809484 2.417343 4.277821 2.521348 1.546412 0.000000 3.025853 3.382537 5.963782 4.240078 1.540630 2.562988 0.000000 1.813270 4.273626 2.419010 2.517898 4.168391 2.767266 4.668702 0.000000 3.284203 4.290218 6.693629 5.032806 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0.87778 0.22107 0.23207 0.14646 1.17421 0.81436 0.72477 0.67944 0.93019 0.87760 0.91720 0.21668 0.14180 0.21163 0.50485 0.25320 0.50182 0.18961 0.51281 0.28391 0.51390 0.26633 0.50180 0.20432 0.51421 0.26035 0.51549 0.27003 0.51251 0.25989 0.51347 0.27846 0.51606 0.28737 0.50485 0.24343 0.50913 0.25852 0.47787 0.17240 0.51441 0.26852 0.51493 0.27140 0.51538 0.26455 0.51422 0.27323 0.51242 0.25676 0.51339 0.25827 0.2369 -2.4941 -1.3227 2.8331 -102.6729 -104.4533 -97.8966 2.5462 4.0860 1.0005 -0.9986 -2.7791 3.7777 2.5462 4.0860 1.0005 15.0549 51.3938 -3.9253 -13.7663 -18.6991 -10.6470 -9.6815 12.6634 10.2053 12.7665 -3963.2518 -1276.3182 -638.7258 69.7648 14.2550 -78.6276 29.1385 -18.7146 21.9485 -893.8476 -764.0640 -329.3797 -19.5345 10.6353 -5.9887 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:14,15,9,11,12,7,5,8,6,13,10,4,3,2,1/CRV:10.3,11.3,13.1,14.1/rA:34SO1O1NCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s5;s2s4s6;s7;s8;s3s4s8;s11;s12;s5;s6;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.973441 0.000000 3.954463 4.592332 0.000000 3.060748 2.303254 2.304056 0.000000 2.868286 2.885554 5.822137 3.852932 0.000000 1.908713 2.460840 4.345801 2.526615 1.549616 0.000000 3.228109 3.320325 6.231656 4.334969 1.553585 2.575913 0.000000 1.903987 4.345713 2.458812 2.525970 4.242558 2.795036 4.867552 0.000000 3.372837 4.338536 6.791671 5.064522 1.546398 2.542383 2.582728 4.805784 0.000000 2.836103 1.259883 3.668410 1.414837 2.570927 1.532973 3.182485 3.093920 3.904223 0.000000 4.725712 4.301571 7.729982 5.737202 2.597885 3.959510 1.546536 6.398808 3.182612 4.492223 0.000000 2.835013 5.805111 2.862865 3.832985 5.560879 4.226017 6.008288 1.540322 5.954167 4.565928 7.532340 0.000000 2.826626 3.668013 1.259353 1.414830 4.584384 3.094095 5.082719 1.532328 5.533303 2.584589 6.592577 2.551391 0.000000 5.574015 5.199113 8.386813 6.530373 3.964639 5.124458 2.564951 7.271533 4.615584 5.447334 1.544186 8.261056 7.358828 0.000000 3.345830 6.820477 4.346715 5.088082 5.985432 4.837675 6.534454 2.571512 5.981431 5.561465 7.972880 1.541948 3.923428 8.781171 0.000000 3.811360 2.508560 6.215267 4.050694 1.109540 2.128346 2.159308 4.920062 2.172708 2.647677 2.760425 6.348343 5.020869 4.177562 6.861671 0.000000 2.444891 3.024899 4.506899 2.914070 2.179472 1.110390 3.520572 2.821961 2.651593 2.143068 4.768206 4.261268 3.294031 6.061191 4.692353 2.531672 0.000000 2.835271 4.120945 6.214904 4.630351 2.190522 2.894578 1.109955 4.660993 2.802797 3.704802 2.181321 5.573727 5.096860 2.821659 5.977373 3.082730 3.832621 0.000000 3.389173 2.733213 5.723322 3.790739 2.181423 2.714565 1.107451 4.785715 3.522782 2.757951 2.165445 5.946449 4.679374 2.740406 6.715717 2.528554 3.774276 1.779289 0.000000 2.454476 4.511776 3.035509 2.923617 4.285113 2.842134 5.223463 1.110061 4.640852 3.305499 6.690395 2.182101 2.151926 7.742388 2.735952 4.854157 2.428591 5.133951 5.273895 0.000000 4.373326 4.937307 7.816642 5.982616 2.196264 3.506702 2.845266 5.888709 1.103369 4.725546 2.863100 7.022216 6.558412 4.301298 7.015284 2.511913 3.670101 3.153893 3.873210 5.742099 0.000000 3.747422 4.571394 6.829970 5.183363 2.203106 2.757350 3.545362 4.818673 1.106589 4.097859 4.173668 5.999589 5.591483 5.656028 5.933691 2.530757 2.398646 3.825097 4.363758 4.401256 1.781853 0.000000 2.989926 4.979172 6.754143 5.305748 2.202979 2.853779 2.856362 4.568524 1.105611 4.333651 3.591205 5.487878 5.524937 4.823190 5.333873 3.103727 3.022787 2.625569 3.823572 4.500455 1.788078 1.787654 0.000000 5.307628 4.022287 7.974758 5.821029 2.791639 4.167686 2.176993 6.807873 3.494195 4.489017 1.109072 8.074740 6.847421 2.180943 8.591571 2.492825 4.874225 3.092574 2.537923 7.000300 3.098419 4.303308 4.173373 0.000000 5.011587 5.109819 8.365635 6.437261 2.879715 4.353652 2.191373 6.768463 2.881426 5.172447 1.107601 7.841614 7.177124 2.175948 8.074198 3.141736 5.006418 2.521740 3.089570 6.962047 2.266118 3.878269 3.202594 1.777730 0.000000 3.797415 6.230783 2.507867 4.063705 6.379761 4.940917 6.892342 2.147554 6.849069 5.037710 8.433202 1.105343 2.658820 9.167607 2.188229 7.062895 4.876409 6.546164 6.731950 2.575163 7.936226 6.801104 6.469372 8.900164 8.799913 0.000000 2.953926 5.984780 3.049702 4.051012 5.774036 4.554575 5.932332 2.170287 6.278816 4.800128 7.435943 1.106637 2.856679 7.968092 2.191070 6.619122 4.837232 5.385921 5.780694 3.087606 7.292095 6.506324 5.748543 8.063548 7.804651 1.767168 0.000000 4.045104 2.445609 2.447271 1.029142 4.615312 3.431539 4.976567 3.430817 5.928339 2.060530 6.274688 4.595034 2.060595 6.954924 5.949061 4.645911 3.816432 5.363819 4.265892 3.823645 6.781698 6.052981 6.245689 6.250858 7.075969 4.655333 4.733713 0.000000 5.697088 4.835161 8.031542 6.188895 4.254117 5.201418 2.827599 7.235363 5.203149 5.211559 2.196768 8.243233 7.100319 1.106047 8.944192 4.366985 6.208915 3.198998 2.545946 7.785424 5.039958 6.195149 5.467903 2.539810 3.102136 9.070583 7.892407 6.468356 0.000000 5.403778 5.765291 8.402503 6.758268 4.304883 5.339666 2.828999 7.180167 4.806501 5.799953 2.198927 7.994391 7.402122 1.106454 8.427762 4.764613 6.302444 2.633824 3.086036 7.734791 4.573764 5.901869 4.757694 3.108115 2.546307 8.952029 7.605633 7.256678 1.785936 0.000000 6.614439 6.044342 9.459203 7.543882 4.791143 6.071482 3.530874 8.328383 5.280766 6.404248 2.203127 9.336321 8.421635 1.105417 9.806865 4.867353 6.945481 3.830608 3.765933 8.749882 4.762436 6.288026 5.547268 2.532309 2.518166 10.251485 9.058720 7.936641 1.787491 1.787416 0.000000 3.801029 6.969037 4.639066 5.302652 6.133001 4.958862 6.916962 2.842925 6.001635 5.727567 8.329980 2.197814 4.191173 9.288417 1.106481 6.916968 4.563396 6.477890 7.159811 2.555424 7.047112 5.749906 5.446898 8.856447 8.376842 2.547820 3.114523 6.168498 9.489661 9.024599 10.285568 0.000000 2.933103 6.738107 4.963368 5.289572 5.473174 4.552807 5.934524 2.854315 5.308012 5.507866 7.290594 2.203754 4.321379 8.080726 1.104589 6.439092 4.500774 5.273912 6.252885 3.063403 6.278619 5.365993 4.529317 7.988988 7.292546 3.115830 2.570166 6.228075 8.348517 7.664017 9.070244 1.786003 0.000000 4.308655 7.818020 4.928056 5.981801 7.025718 5.898412 7.471518 3.524061 7.004672 6.560687 8.898128 2.187532 4.725665 9.610654 1.104474 7.928320 5.792787 6.833276 7.625334 3.765048 8.012214 6.987285 6.288501 9.570178 8.991008 2.528031 2.523912 6.776587 9.762353 9.173565 10.640431 1.785620 1.787221 0.000000 0.8066644 0.3025916 0.2566949 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= 189 189 189 190 190 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 43149 LenC2= 7997 LenP2D= 25475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.04D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 189 189 190 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1032.48439112312 -1032.34618723137 0.138203891746 -1032.79272294232 -0.446535710949 -1032.87910864599 -0.086385703670 -1032.91441583501 -0.035307189019 -1032.93300634651 -0.018590511499 -1032.93423636181 -0.001230015298 -1032.93426231679 -0.000025954980 -1032.93426856995 -0.000006253159 -1032.93450353108 -0.000234961127 -1032.93450313961 0.000000391463 -1032.93450380718 -0.000000667573 -1032.93450386646 -0.000000059279 -1032.93450389340 -0.000000026932 -1032.93450389371 -0.000000000319 -1032.93450389377 -0.000000000054 -1032.93450389377 -0.000000000001 -1032.93450389 17 1.029482166777e+03 -4.800829379718e+03 1.550722075717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.32166164e-02 -9.81258875e-01 -5.20378681e-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 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 0.010747112 -0.038560289 0.019788556 0.052087142 0.047567832 -0.013047501 -0.057695743 0.027063298 0.030700314 0.001854212 -0.008909437 0.000159533 0.002787748 0.009217240 -0.010025790 0.009460629 0.005628281 -0.018471141 0.002346015 0.005085187 0.001541008 -0.015372330 0.003860867 -0.005434714 0.004968961 -0.004848563 -0.001503592 -0.048551537 -0.020163588 0.008209691 0.001108957 0.000180179 -0.001977812 -0.016092134 0.005271504 0.006767338 0.044002966 -0.003924498 -0.028710999 0.005212241 0.000611120 0.001969518 -0.000658352 -0.008303945 0.001447136 -0.005893485 -0.006580774 0.006173160 0.000864760 0.001146009 0.006559094 -0.000321709 -0.001289677 -0.000841229 0.001131971 0.000434245 -0.000370196 0.002550967 0.001010233 0.005751049 0.004303628 -0.000408025 -0.000624909 -0.002286597 0.001019237 -0.006956581 -0.004144734 -0.002949348 0.003398782 -0.001513312 0.000288515 -0.000020837 0.000197356 -0.000619565 0.000374662 0.005677661 -0.001847976 -0.002364067 0.002070708 0.001228486 -0.003287470 0.000814757 -0.008277431 -0.001916520 -0.003060301 0.004908117 0.002640425 -0.001998698 -0.006093881 0.002601887 0.006639797 0.000511732 0.000672018 -0.002836644 0.001554260 -0.005856783 0.004721760 -0.001821873 -0.000479674 -0.003123772 -0.001987470 0.003135644 0.057695743 0.013993324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1032.95251559776 -1032.95253877987 -0.000023182112 -1032.95253793790 0.000000841968 -1032.95253891631 -0.000000978405 -1032.95253893413 -0.000000017827 -1032.95253893749 -0.000000003361 -1032.95253893765 -0.000000000154 -1032.95253893765 -0.000000000006 -1032.95253893766 -0.000000000010 -1032.95253894 9 1.028653673142e+03 -4.753468254609e+03 1.527533530540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 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 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 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0.51048 0.25110 0.50646 0.18952 0.51231 0.29127 0.51375 0.26755 0.50596 0.20584 0.51191 0.26018 0.51104 0.28232 0.50899 0.26953 0.51337 0.28623 0.51580 0.28364 0.50843 0.24352 0.51071 0.25911 0.48145 0.16535 0.51063 0.27486 0.51078 0.27858 0.51137 0.27219 0.51022 0.28267 0.50949 0.26270 0.51046 0.26409 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 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 0.190738 -0.215345 -0.216138 -0.365928 -0.037447 -0.544918 -0.365723 -0.470279 -0.728763 0.223554 -0.370424 -0.390274 0.229591 -0.698762 -0.676011 0.238423 0.304015 0.196421 0.218705 0.288209 0.227903 0.206634 0.221473 0.200394 0.200565 0.248052 0.230173 0.353206 0.214509 0.210645 0.216440 0.207112 0.227805 0.225443 0.00000 9.48836279e-02 -9.56807011e-01 -5.96381854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2412 -2.4320 -1.5159 2.8758 -103.5013 -104.9073 -98.2223 2.7716 3.7208 0.7597 -1.2910 -2.6970 3.9880 2.7716 3.7208 0.7597 24.9733 54.8795 -17.2622 -12.8879 -21.8722 -15.2600 -7.5974 15.9235 5.0273 10.8823 -4309.3647 -1323.6151 -583.3055 73.5800 -1.7360 -96.0434 10.4365 -31.2802 3.4710 -956.9081 -809.6629 -321.7882 -27.4817 3.2724 -12.9277 0 -1032.9525389 4.998E-9 1.633E-5 -0.9598476,-2.0051504,2.964998,2.0606471,2.7662943,0.564808 C01 [X(C11H19N1O2S1)] 0.0948836 -0.956807 -0.5963819 @ -0.000017217 0.000030860 -0.000018381 0.000007973 0.000014044 -0.000017248 -0.000030763 0.000012720 -0.000017137 -0.000004901 0.000044352 0.000037395 -0.000016975 -0.000012132 0.000010533 -0.000001710 0.000012119 0.000011731 0.000006554 0.000002491 0.000002582 0.000002870 0.000020427 -0.000000580 0.000008272 0.000008145 0.000008658 -0.000047631 -0.000062658 0.000011357 -0.000008992 -0.000002511 -0.000001403 0.000017861 0.000005066 0.000000685 0.000074279 -0.000053930 -0.000017473 -0.000007449 -0.000000500 0.000011084 0.000000770 -0.000012458 -0.000019817 0.000019107 0.000000913 0.000000960 0.000005249 -0.000001959 -0.000009909 0.000001694 0.000006785 -0.000006405 -0.000001788 0.000005872 0.000008524 -0.000010017 -0.000013122 -0.000008039 0.000008831 0.000003317 0.000011159 0.000005730 0.000002046 0.000009204 0.000009293 0.000004547 -0.000001381 -0.000003659 -0.000001035 0.000006844 -0.000000561 -0.000004254 -0.000004418 -0.000005921 -0.000000641 -0.000008779 -0.000011226 -0.000006457 -0.000007087 0.000004004 -0.000007154 -0.000002642 0.000001031 -0.000006303 0.000003517 0.000000035 0.000007877 0.000003889 -0.000009463 0.000001631 0.000009862 -0.000002153 0.000002767 0.000006206 -0.000001188 0.000001678 -0.000005297 0.000008058 -0.000002543 -0.000008194 210.18819999999994 AuxInfo=1/0/N:14,15,9,11,12,7,5,8,6,13,10,4,3,2,1/CRV:10.3,11.3,13.1,14.1/rA:34SO1O1NCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s5;s2s4s6;s7;s8;s3s4s8;s11;s12;s5;s6;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000256966 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H19NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.18819999999994 0 1 AuxInfo=1/0/N:14,15,9,11,12,7,5,8,6,13,10,4,3,2,1/CRV:10.3,11.3,13.1,14.1/rA:34SO1O1NCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s5;s2s4s6;s7;s8;s3s4s8;s11;s12;s5;s6;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12770.inp" -scrdir="/scratch/" chk=000256966-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 000256966 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 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 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 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 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| 0.000115 0.000035 0.088723 0.027921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.158809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.3285128655 196 448 196 62 62 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 34 34 34 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 0 210.18819999999994 AuxInfo=1/0/N:14,15,9,11,12,7,5,8,6,13,10,4,3,2,1/CRV:10.3,11.3,13.1,14.1/rA:34SO1O1NCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s5;s2s4s6;s7;s8;s3s4s8;s11;s12;s5;s6;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.973440 0.000000 3.954463 4.592332 0.000000 3.060748 2.303254 2.304056 0.000000 2.868287 2.885553 5.822137 3.852932 0.000000 1.908713 2.460839 4.345802 2.526616 1.549616 0.000000 3.228110 3.320325 6.231656 4.334968 1.553585 2.575913 0.000000 1.903986 4.345713 2.458812 2.525971 4.242558 2.795036 4.867552 0.000000 3.372838 4.338536 6.791672 5.064523 1.546398 2.542383 2.582728 4.805784 0.000000 2.836102 1.259883 3.668410 1.414837 2.570927 1.532973 3.182485 3.093920 3.904224 0.000000 4.725712 4.301570 7.729982 5.737202 2.597885 3.959510 1.546536 6.398807 3.182612 4.492223 0.000000 2.835012 5.805111 2.862866 3.832985 5.560879 4.226017 6.008288 1.540322 5.954167 4.565928 7.532339 0.000000 2.826625 3.668013 1.259354 1.414830 4.584384 3.094094 5.082718 1.532327 5.533303 2.584589 6.592576 2.551391 0.000000 5.574015 5.199112 8.386814 6.530373 3.964639 5.124458 2.564950 7.271532 4.615583 5.447334 1.544186 8.261055 7.358827 0.000000 3.345829 6.820476 4.346715 5.088082 5.985432 4.837675 6.534454 2.571512 5.981432 5.561465 7.972880 1.541947 3.923427 8.781170 0.000000 3.811360 2.508560 6.215266 4.050694 1.109540 2.128345 2.159307 4.920061 2.172709 2.647676 2.760425 6.348342 5.020868 4.177562 6.861671 0.000000 2.444892 3.024899 4.506899 2.914070 2.179472 1.110389 3.520572 2.821961 2.651594 2.143068 4.768206 4.261267 3.294031 6.061191 4.692353 2.531672 0.000000 2.835271 4.120944 6.214904 4.630350 2.190521 2.894577 1.109954 4.660992 2.802797 3.704802 2.181321 5.573726 5.096859 2.821659 5.977372 3.082729 3.832621 0.000000 3.389172 2.733212 5.723322 3.790739 2.181424 2.714566 1.107451 4.785714 3.522782 2.757951 2.165446 5.946449 4.679373 2.740406 6.715717 2.528554 3.774276 1.779289 0.000000 2.454476 4.511775 3.035509 2.923617 4.285113 2.842134 5.223462 1.110061 4.640853 3.305498 6.690395 2.182101 2.151926 7.742388 2.735953 4.854156 2.428591 5.133950 5.273894 0.000000 4.373326 4.937306 7.816642 5.982615 2.196264 3.506702 2.845266 5.888709 1.103369 4.725545 2.863099 7.022215 6.558411 4.301297 7.015284 2.511913 3.670101 3.153893 3.873210 5.742099 0.000000 3.747422 4.571393 6.829970 5.183363 2.203106 2.757350 3.545362 4.818673 1.106590 4.097859 4.173668 5.999588 5.591482 5.656028 5.933691 2.530757 2.398646 3.825097 4.363759 4.401256 1.781853 0.000000 2.989926 4.979172 6.754144 5.305749 2.202979 2.853779 2.856362 4.568524 1.105611 4.333652 3.591205 5.487878 5.524937 4.823190 5.333873 3.103728 3.022788 2.625568 3.823573 4.500455 1.788078 1.787655 0.000000 5.307628 4.022287 7.974758 5.821029 2.791640 4.167686 2.176993 6.807873 3.494195 4.489017 1.109072 8.074740 6.847420 2.180943 8.591571 2.492825 4.874225 3.092574 2.537924 7.000301 3.098419 4.303309 4.173374 0.000000 5.011587 5.109818 8.365635 6.437260 2.879715 4.353652 2.191373 6.768462 2.881426 5.172447 1.107601 7.841613 7.177123 2.175948 8.074197 3.141736 5.006418 2.521740 3.089570 6.962046 2.266118 3.878268 3.202594 1.777730 0.000000 3.797415 6.230783 2.507868 4.063705 6.379762 4.940917 6.892342 2.147555 6.849069 5.037710 8.433202 1.105344 2.658820 9.167607 2.188229 7.062894 4.876410 6.546164 6.731950 2.575164 7.936226 6.801104 6.469373 8.900165 8.799913 0.000000 2.953925 5.984780 3.049703 4.051012 5.774036 4.554575 5.932331 2.170287 6.278816 4.800128 7.435943 1.106638 2.856679 7.968092 2.191070 6.619122 4.837232 5.385921 5.780694 3.087606 7.292095 6.506324 5.748543 8.063548 7.804651 1.767169 0.000000 4.045105 2.445610 2.447271 1.029142 4.615313 3.431540 4.976567 3.430817 5.928340 2.060531 6.274688 4.595035 2.060595 6.954924 5.949061 4.645912 3.816433 5.363819 4.265893 3.823645 6.781698 6.052981 6.245691 6.250859 7.075969 4.655333 4.733713 0.000000 5.697089 4.835161 8.031542 6.188895 4.254118 5.201419 2.827599 7.235362 5.203149 5.211559 2.196769 8.243233 7.100319 1.106047 8.944192 4.366985 6.208916 3.198999 2.545946 7.785425 5.039958 6.195149 5.467903 2.539810 3.102137 9.070583 7.892407 6.468356 0.000000 5.403778 5.765290 8.402504 6.758269 4.304883 5.339667 2.828999 7.180166 4.806501 5.799953 2.198927 7.994391 7.402122 1.106454 8.427762 4.764613 6.302445 2.633824 3.086036 7.734791 4.573764 5.901869 4.757693 3.108115 2.546307 8.952030 7.605632 7.256678 1.785937 0.000000 6.614439 6.044341 9.459203 7.543881 4.791143 6.071482 3.530874 8.328382 5.280766 6.404247 2.203127 9.336321 8.421634 1.105417 9.806865 4.867353 6.945481 3.830608 3.765933 8.749882 4.762436 6.288026 5.547267 2.532308 2.518166 10.251485 9.058720 7.936641 1.787491 1.787416 0.000000 3.801029 6.969037 4.639067 5.302652 6.133002 4.958862 6.916962 2.842926 6.001635 5.727567 8.329980 2.197814 4.191172 9.288417 1.106482 6.916968 4.563396 6.477889 7.159811 2.555425 7.047112 5.749906 5.446899 8.856447 8.376842 2.547820 3.114524 6.168498 9.489662 9.024600 10.285568 0.000000 2.933103 6.738107 4.963369 5.289573 5.473174 4.552807 5.934524 2.854316 5.308012 5.507866 7.290594 2.203753 4.321379 8.080726 1.104590 6.439091 4.500775 5.273912 6.252885 3.063404 6.278619 5.365993 4.529317 7.988989 7.292545 3.115831 2.570167 6.228075 8.348517 7.664017 9.070244 1.786004 0.000000 4.308655 7.818020 4.928056 5.981801 7.025718 5.898412 7.471517 3.524061 7.004672 6.560686 8.898128 2.187532 4.725665 9.610653 1.104474 7.928319 5.792787 6.833276 7.625334 3.765048 8.012214 6.987285 6.288501 9.570178 8.991008 2.528031 2.523912 6.776587 9.762354 9.173564 10.640431 1.785620 1.787221 0.000000 C11H19NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:14,15,9,11,12,7,5,8,6,13,10,4,3,2,1/CRV:10.3,11.3,13.1,14.1/rA:34SO1O1NCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s5;s2s4s6;s7;s8;s3s4s8;s11;s12;s5;s6;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8066645 0.3025916 0.2566949 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= 8778 NPrTT= 43149 LenC2= 7997 LenP2D= 25475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.04D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 190 190 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1032.49828697527 -1032.21852224439 0.279764730884 -1032.77036735842 -0.551845114036 -1032.93445216380 -0.164084805381 -1032.94466354534 -0.010211381535 -1032.95237778690 -0.007714241565 -1032.95258309250 -0.000205305596 -1032.95262489263 -0.000041800126 -1032.95263018620 -0.000005293574 -1032.95252922450 0.000100961704 -1032.95252907692 0.000000147574 -1032.95252951267 -0.000000435750 -1032.95252958695 -0.000000074277 -1032.95252966072 -0.000000073774 -1032.95252966161 -0.000000000882 -1032.95252966160 0.000000000003 -1032.95252966165 -0.000000000045 -1032.95252966 17 1.028653680599e+03 -4.753468254389e+03 1.527533531263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203046. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.31D-15 1.00D-09 XBig12= 2.78D+02 9.85D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.31D-15 1.00D-09 XBig12= 1.83D+02 4.00D+00. 102 vectors produced by pass 2 Test12= 8.31D-15 1.00D-09 XBig12= 3.05D-01 6.89D-02. 102 vectors produced by pass 3 Test12= 8.31D-15 1.00D-09 XBig12= 1.30D-04 1.47D-03. 55 vectors produced by pass 4 Test12= 8.31D-15 1.00D-09 XBig12= 1.23D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 8.31D-15 1.00D-09 XBig12= 9.84D-13 1.81D-07. 2 vectors produced by pass 6 Test12= 8.31D-15 1.00D-09 XBig12= 4.15D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 470 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.993 -4.453 137.853 -11.075 -0.149 114.650 326.496 -10.453 238.719 -38.221 12.265 199.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1969.300S 2018-02-23T13:26:41.000+01:00 -88.09712 -18.77346 -18.77326 -14.06380 -10.03883 -10.03881 -9.96230 -9.96103 -9.91911 -9.91266 -9.89323 -9.89115 -9.89067 -9.88990 -9.87982 -7.69792 -5.72118 -5.71739 -5.70625 -0.99414 -0.97818 -0.86845 -0.77772 -0.74895 -0.70730 -0.67826 -0.66094 -0.61510 -0.61155 -0.60172 -0.56500 -0.53476 -0.52240 -0.49643 -0.46754 -0.45145 -0.43741 -0.41730 -0.41570 -0.40276 -0.39454 -0.39079 -0.38220 -0.37966 -0.36126 -0.35581 -0.34169 -0.33494 -0.33174 -0.33013 -0.32559 -0.31901 -0.31227 -0.29509 -0.29493 -0.28122 -0.27939 -0.27662 -0.26186 -0.25495 -0.22875 -0.20655 -0.09696 -0.04047 -0.01921 0.01639 0.05989 0.07889 0.08440 0.08874 0.09426 0.10512 0.11181 0.12321 0.12930 0.13140 0.13433 0.13980 0.14131 0.15107 0.15314 0.16071 0.16583 0.17168 0.17481 0.18023 0.18482 0.18996 0.19367 0.20171 0.20602 0.21173 0.21888 0.22728 0.23675 0.23852 0.25646 0.26480 0.26979 0.27322 0.27380 0.27993 0.28351 0.28894 0.29336 0.30300 0.32023 0.32887 0.33325 0.34210 0.35874 0.36854 0.37732 0.38580 0.39218 0.40584 0.41866 0.43237 0.44574 0.44737 0.45450 0.46434 0.47422 0.48518 0.48968 0.50028 0.51465 0.53358 0.54524 0.56595 0.58975 0.61102 0.62666 0.64389 0.66170 0.70263 0.71961 0.74389 0.77923 0.78965 0.79829 0.81136 0.84971 0.86328 0.87601 0.88316 0.89654 0.92231 0.93662 0.94849 0.96139 0.96813 0.98641 1.02391 1.03934 1.04664 1.07868 1.08261 1.09038 1.09241 1.10128 1.11142 1.12578 1.13262 1.14371 1.16457 1.20542 1.22150 1.24626 1.25780 1.29389 1.32474 1.36408 1.39945 1.43392 1.64807 1.67996 5.15647 5.17840 5.32994 7.40429 22.36989 22.42014 22.50605 22.54514 22.57653 22.60385 22.63461 22.64673 22.65114 22.67681 22.68396 31.45354 41.51489 41.52929 191.64595 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 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 0.190755 -0.215338 -0.216127 -0.365904 -0.037497 -0.544901 -0.365514 -0.470383 -0.728772 0.223540 -0.370544 -0.390160 0.229565 -0.698708 -0.676015 0.238427 0.304032 0.196379 0.218677 0.288220 0.227900 0.206644 0.221465 0.200406 0.200573 0.248026 0.230156 0.353202 0.214494 0.210631 0.216433 0.207108 0.227792 0.225441 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 0.190755 -0.215338 -0.216127 -0.012702 0.200929 -0.240870 0.049542 -0.182163 -0.072763 0.223540 0.030436 0.088021 0.229565 -0.057150 -0.015674 0.00000 -5.16695010e-02 -9.53104371e-01 6.07819112e-01 1.91993112e+02 -4.45260990e+00 1.37852949e+02 -1.10746060e+01 -1.49331396e-01 1.14649732e+02 -17.8468 -9.4672 -4.5270 -0.0017 0.0004 0.0012 22.7029 38.8730 48.4311 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6670 38.4023 48.0128 59.6168 81.7065 93.3941 117.6840 136.4595 150.5266 178.9195 210.1831 212.3841 231.3346 235.4372 264.5532 294.8545 317.8206 329.6867 367.8613 394.6440 407.8077 439.7858 513.0464 524.6628 545.1663 648.4003 663.9826 705.1577 734.7278 752.5374 800.8918 820.4151 835.4437 845.6233 862.5843 884.3809 919.2715 943.7285 978.6048 1002.4389 1033.0899 1044.6766 1072.7746 1089.0295 1099.5476 1118.3285 1133.3812 1167.1393 1182.8212 1202.2861 1212.7917 1229.9736 1242.7140 1268.3023 1277.3166 1281.4933 1293.4845 1298.6298 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1.0996 1.0991 1.1004 1.0998 1.1001 1.0999 1.0984 1.0751 0.0011 0.0025 0.0031 0.0102 0.0083 0.0155 0.0257 0.0894 0.0300 0.0369 0.0344 0.0392 0.0466 0.0752 0.1789 0.1973 0.2609 0.2196 0.4178 0.3643 0.4917 0.3100 0.6779 0.8159 0.7777 1.5887 1.2240 0.7199 0.3585 1.2695 0.5078 0.6264 0.7760 1.4095 0.6279 1.1929 0.9819 1.1786 0.9136 0.8438 1.4284 1.0743 1.4932 1.2752 1.3937 1.8622 1.6343 1.2040 1.5716 1.1125 1.5498 1.2771 1.3047 1.5141 1.1947 1.2969 1.7700 1.8372 1.5966 1.4136 1.6651 1.6386 1.9413 1.3733 1.3864 1.3886 1.3443 1.3498 1.3600 1.3477 1.3402 1.3433 1.3546 1.3727 1.3917 18.5004 7.3892 5.5035 5.5980 5.4187 5.5105 5.6445 5.4254 5.4295 5.6810 5.6438 5.8733 6.0019 6.0389 6.0926 6.1152 6.1238 6.1477 6.1782 6.1742 7.6304 0.1001 0.0811 0.1115 0.4120 0.7096 0.1262 0.4989 6.8613 0.6580 0.0930 0.3419 0.1609 0.3825 1.7117 3.1384 8.9388 8.1560 1.5095 6.4954 4.0581 7.9145 1.4182 1.9799 7.7544 0.6145 1.9784 3.1071 4.0243 8.5029 9.4680 69.1218 37.0650 5.3169 16.6866 16.7100 10.5935 7.4546 7.1332 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