Gaussian 09 GINC-KIMIK2063 CBGUSER 000100906 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.17969999999985 0 1 AuxInfo=1/0/N:17,14,12,9,11,8,10,13,16,7,15,3,4,5,6,2,1/E:(14,15)/CRV:14.1,15.1/rA:41SOOOO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s2s7;s8;s11;s2;s9;s3s13;s1s15;s12;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18752.inp" -scrdir="/scratch/" chk=000100906.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 000100906 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 3 3 4 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 4 5 6 16 10 13 15 40 41 8 9 10 18 11 19 20 14 21 22 23 24 12 25 26 17 27 28 15 29 30 31 32 33 16 34 35 36 37 38 39 1.6308 1.4507 1.451 1.7678 1.4212 1.4213 1.4283 0.9725 0.9861 1.5433 1.5452 1.5374 1.0993 1.5322 1.0966 1.0978 1.5225 1.0973 1.0958 1.0958 1.0972 1.5311 1.0968 1.0953 1.5209 1.0965 1.0966 1.5261 1.0966 1.0962 1.0934 1.0936 1.0952 1.5222 1.095 1.0951 1.0955 1.0945 1.0945 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 4 5 5 6 10 15 1 8 8 8 9 9 10 7 7 7 11 11 19 7 7 7 14 14 21 2 2 2 7 7 23 8 8 8 12 12 25 11 11 11 17 17 27 2 2 2 15 15 29 9 9 9 31 31 32 3 3 3 13 13 16 1 1 1 15 15 35 12 12 12 37 37 38 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 6 16 6 16 16 13 40 41 9 10 18 10 18 18 11 19 20 19 20 20 14 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 17 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 13 16 34 16 34 34 15 35 36 35 36 36 37 38 39 38 39 39 108.8161 108.7744 97.3809 121.6442 108.8247 108.6785 111.5461 107.9299 115.4838 114.1444 109.3437 107.7403 112.3689 105.8993 106.9368 113.5992 110.0906 108.9445 109.6292 108.1379 106.1487 115.1526 109.0268 109.7886 108.2318 108.8637 105.3113 110.2649 110.0271 108.4114 110.9478 109.322 107.7945 113.1734 109.3496 109.9582 109.3681 107.8048 106.9924 113.4399 109.3214 109.3592 108.8737 108.7703 106.8655 109.8323 108.6447 109.972 109.0548 110.3647 108.9372 111.7345 111.6404 109.7316 108.6682 107.4352 107.4499 108.4939 108.3015 107.9527 111.0504 109.4267 111.5111 111.6255 106.1821 106.8129 111.286 111.3409 109.3622 110.8923 110.8664 110.344 108.2956 108.1627 108.1825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 5 6 16 4 4 4 5 5 5 6 6 6 13 13 13 10 10 10 40 40 40 9 9 9 10 10 10 18 18 18 8 8 8 10 10 10 18 18 18 8 8 8 9 9 9 18 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 13 13 13 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 4 4 4 16 16 16 16 16 16 16 16 16 10 10 10 13 13 13 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 41 41 41 15 35 36 15 35 36 15 35 36 7 23 24 15 29 30 13 16 34 11 19 20 11 19 20 11 19 20 14 21 22 14 21 22 14 21 22 2 23 24 2 23 24 2 23 24 12 25 26 12 25 26 12 25 26 31 32 33 31 32 33 31 32 33 17 27 28 17 27 28 17 27 28 37 38 39 37 38 39 37 38 39 3 16 34 3 16 34 3 16 34 1 35 36 1 35 36 1 35 36 -176.6774 -42.1509 70.5001 172.8094 -65.7468 50.8889 59.9938 -178.5623 -61.9266 -74.4619 46.9819 163.6176 179.5716 56.8733 -60.7824 178.0632 58.8562 -60.2902 56.4466 -64.1875 174.9386 59.2743 -64.1018 179.8799 -173.9013 62.7226 -53.2957 -58.0226 178.6013 62.583 60.0034 -178.1574 -63.2641 -65.2362 56.6029 171.4963 178.3549 -59.806 55.0874 171.1074 -66.7357 52.0143 -61.0674 61.0895 179.8395 54.7174 176.8743 -64.3757 -179.3004 58.5146 -58.6827 -55.6725 -177.8575 64.9452 59.6408 -62.5442 -179.7415 60.6449 -61.2844 179.7007 -61.6223 176.4484 57.4335 -175.5978 62.4729 -56.5419 178.9289 -59.36 57.3232 -58.8965 62.8147 179.4978 57.0962 178.8073 -64.5095 -60.2884 60.0495 179.8845 177.7508 -61.9112 57.9238 61.6459 -178.0161 -58.1811 -59.1483 59.7676 -176.7034 59.807 178.7229 -57.7482 179.4402 -61.6439 61.8851 -79.3841 162.1786 39.8872 161.5844 43.1471 -79.1443 39.2568 -79.1805 158.5282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 11935 NPrTT= 58398 LenC2= 9885 LenP2D= 30636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.86D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00216 0.00244 0.00273 0.00348 0.00356 0.00400 0.00427 0.00453 0.00489 0.00502 0.01347 0.01411 0.01423 0.03238 0.03332 0.03512 0.03521 0.03546 0.04321 0.04506 0.04694 0.04752 0.04764 0.04805 0.04818 0.04865 0.05070 0.05398 0.05503 0.05536 0.05541 0.05607 0.05624 0.05638 0.05765 0.05997 0.07129 0.07483 0.07741 0.08358 0.08417 0.08589 0.08833 0.09783 0.10373 0.11005 0.11521 0.12219 0.12265 0.12415 0.12546 0.12867 0.13637 0.13771 0.14800 0.15722 0.15998 0.16000 0.16001 0.16008 0.16023 0.16074 0.16455 0.16954 0.17571 0.17602 0.20096 0.20717 0.21871 0.21914 0.21981 0.22430 0.22490 0.22956 0.23122 0.25618 0.26125 0.28141 0.28359 0.28593 0.29249 0.29385 0.29739 0.30185 0.30340 0.31073 0.31611 0.33783 0.33962 0.33994 0.34032 0.34049 0.34066 0.34072 0.34081 0.34105 0.34155 0.34192 0.34212 0.34252 0.34258 0.34285 0.34295 0.34310 0.34343 0.34408 0.34434 0.34526 0.35769 0.41585 0.42329 0.42584 0.50351 0.52881 0.66858 0.93582 RFO step: Lambda=-1.67496259D-07. 1 2 0.00079181 0.00000062 0.00000048 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.54610 3.05028 3.05310 3.64318 2.78597 2.77308 2.76443 1.88033 1.88917 2.93727 2.93961 2.90727 2.09985 2.92041 2.09717 2.09914 2.92118 2.09075 2.09187 2.10135 2.10196 2.92207 2.09787 2.09473 2.91735 2.09625 2.09638 2.90756 2.09783 2.09967 2.08983 2.08896 2.08848 2.89591 2.08591 2.08016 2.07832 2.09090 2.09074 2.08888 1.88846 1.90167 1.59260 2.10245 1.98283 1.92498 1.97782 1.86716 1.88101 1.98962 1.90352 1.87816 1.95628 1.86813 1.86181 1.99473 1.91805 1.89683 1.90518 1.89205 1.85138 2.01598 1.88344 1.89531 1.90508 1.90264 1.85471 1.89841 1.90702 1.90411 1.94061 1.92652 1.88683 1.96701 1.90952 1.92120 1.90657 1.89999 1.85620 1.97036 1.90530 1.90509 1.91253 1.91247 1.85447 1.83773 1.92879 1.93671 1.89847 1.95624 1.90502 1.95397 1.95393 1.92534 1.88114 1.87104 1.87459 1.92516 1.93254 1.83785 1.92413 1.92181 1.92075 1.89679 1.79045 1.81698 1.99315 1.98916 1.95591 1.93751 1.93701 1.94631 1.87786 1.88115 1.88119 -0.96967 1.34508 -2.98367 -2.65810 -0.54184 1.49906 1.69619 -2.47073 -0.42983 -0.72491 1.39135 -2.85093 -3.13746 1.02437 -1.03505 2.99022 0.94306 -1.17275 0.81397 -1.32072 2.88694 1.03116 -1.11751 -3.13639 -3.05103 1.08348 -0.93540 -1.03774 3.09677 1.07789 1.00336 3.14017 -1.13950 -1.16967 0.96715 2.97067 3.07797 -1.06840 0.93512 3.02687 -1.15560 0.93835 -1.03627 1.06445 -3.12479 1.00308 3.10380 -1.08544 3.03920 0.91443 -1.11930 -1.08836 3.07005 1.03632 0.92094 -1.20383 3.04562 1.03039 -1.08429 3.11242 -1.09486 3.07364 0.98717 -3.11383 1.05467 -1.03180 3.12919 -1.02238 0.99778 -1.02756 1.10407 3.12423 0.99254 3.12416 -1.13886 -1.04714 1.04045 3.13810 3.10849 -1.08710 1.01055 1.08011 -3.11548 -1.01784 -1.03469 1.10495 -3.05566 1.03293 -3.11062 -0.98804 3.14104 -1.00251 1.12006 -1.03285 -3.01962 0.98448 3.11504 1.12828 -1.15082 0.99184 -0.99493 3.00916 0.00012 0.00018 0.00000 -0.00007 -0.00001 0.00000 -0.00011 -0.00005 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00005 -0.00004 0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 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0.00007 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00010 0.00000 0.00010 -0.00001 0.00008 -0.00003 0.00003 -0.00002 -0.00005 0.00004 0.00016 -0.00005 -0.00005 -0.00005 -0.00006 0.00008 0.00007 0.00012 0.00029 -0.00012 -0.00041 0.00004 0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00217 -0.00225 -0.00215 -0.00169 -0.00128 -0.00165 -0.00141 -0.00100 -0.00137 -0.00151 -0.00110 -0.00147 0.00012 0.00023 0.00009 -0.00056 -0.00044 -0.00056 0.00063 0.00056 0.00057 -0.00062 -0.00053 -0.00059 -0.00061 -0.00053 -0.00058 -0.00059 -0.00051 -0.00056 0.00023 0.00018 0.00016 0.00019 0.00014 0.00012 0.00022 0.00017 0.00015 0.00065 0.00053 0.00060 0.00068 0.00057 0.00063 0.00063 0.00051 0.00058 -0.00028 -0.00027 -0.00027 -0.00038 -0.00037 -0.00037 -0.00029 -0.00028 -0.00028 0.00047 0.00038 0.00041 0.00051 0.00043 0.00046 0.00054 0.00046 0.00049 0.00036 0.00035 0.00035 0.00034 0.00032 0.00033 0.00035 0.00034 0.00034 -0.00007 -0.00003 -0.00006 -0.00007 -0.00003 -0.00005 -0.00007 -0.00003 -0.00006 0.00002 0.00022 0.00008 -0.00004 0.00016 0.00002 0.00003 0.00023 0.00009 0.00001 -0.00030 0.00014 -0.00012 -0.00043 0.00001 0.00001 -0.00029 0.00014 3.54685 3.05064 3.05326 3.64278 2.78604 2.77314 2.76406 1.88022 1.88911 2.93726 2.93959 2.90721 2.09986 2.92042 2.09716 2.09915 2.92121 2.09078 2.09187 2.10135 2.10196 2.92208 2.09787 2.09475 2.91738 2.09625 2.09638 2.90768 2.09781 2.09966 2.08983 2.08896 2.08850 2.89595 2.08591 2.08013 2.07839 2.09089 2.09074 2.08889 1.88835 1.90195 1.59223 2.10229 1.98296 1.92516 1.97773 1.86717 1.88118 1.98964 1.90356 1.87816 1.95626 1.86810 1.86182 1.99457 1.91804 1.89688 1.90521 1.89213 1.85141 2.01607 1.88340 1.89532 1.90502 1.90264 1.85471 1.89829 1.90700 1.90422 1.94059 1.92650 1.88690 1.96701 1.90950 1.92120 1.90658 1.90000 1.85620 1.97038 1.90529 1.90508 1.91251 1.91248 1.85448 1.83772 1.92879 1.93671 1.89837 1.95624 1.90513 1.95396 1.95401 1.92531 1.88117 1.87103 1.87454 1.92521 1.93270 1.83780 1.92408 1.92176 1.92069 1.89686 1.79052 1.81710 1.99344 1.98904 1.95550 1.93755 1.93703 1.94626 1.87787 1.88115 1.88118 -0.97184 1.34284 -2.98582 -2.65980 -0.54312 1.49741 1.69478 -2.47173 -0.43120 -0.72642 1.39026 -2.85240 -3.13735 1.02459 -1.03496 2.98966 0.94262 -1.17332 0.81460 -1.32016 2.88751 1.03055 -1.11805 -3.13699 -3.05164 1.08295 -0.93599 -1.03833 3.09626 1.07733 1.00359 3.14035 -1.13934 -1.16948 0.96729 2.97079 3.07819 -1.06823 0.93527 3.02751 -1.15507 0.93895 -1.03559 1.06502 -3.12415 1.00371 3.10431 -1.08486 3.03892 0.91416 -1.11957 -1.08874 3.06968 1.03595 0.92065 -1.20411 3.04534 1.03086 -1.08391 3.11284 -1.09435 3.07406 0.98763 -3.11329 1.05512 -1.03131 3.12955 -1.02203 0.99813 -1.02722 1.10439 3.12455 0.99289 3.12451 -1.13852 -1.04721 1.04042 3.13804 3.10843 -1.08713 1.01049 1.08004 -3.11551 -1.01789 -1.03466 1.10517 -3.05558 1.03290 -3.11046 -0.98802 3.14107 -1.00228 1.12016 -1.03284 -3.01991 0.98462 3.11492 1.12785 -1.15081 0.99185 -0.99523 3.00930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000021 0.003812 0.000792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.296951e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 3 3 4 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 4 5 6 16 10 13 15 40 41 8 9 10 18 11 19 20 14 21 22 23 24 12 25 26 17 27 28 15 29 30 31 32 33 16 34 35 36 37 38 39 1.8765 1.6141 1.6156 1.9279 1.4743 1.4675 1.4629 0.995 0.9997 1.5543 1.5556 1.5385 1.1112 1.5454 1.1098 1.1108 1.5458 1.1064 1.107 1.112 1.1123 1.5463 1.1101 1.1085 1.5438 1.1093 1.1094 1.5386 1.1101 1.1111 1.1059 1.1054 1.1052 1.5324 1.1038 1.1008 1.0998 1.1065 1.1064 1.1054 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 4 5 5 6 10 15 1 8 8 8 9 9 10 7 7 7 11 11 19 7 7 7 14 14 21 2 2 2 7 7 23 8 8 8 12 12 25 11 11 11 17 17 27 2 2 2 15 15 29 9 9 9 31 31 32 3 3 3 13 13 16 1 1 1 15 15 35 12 12 12 37 37 38 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 6 16 6 16 16 13 40 41 9 10 18 10 18 18 11 19 20 19 20 20 14 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 17 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 13 16 34 16 34 34 15 35 36 35 36 36 37 38 39 38 39 39 108.201 108.9577 91.2491 120.4613 113.6077 110.2933 113.3206 106.9802 107.7739 113.9968 109.0639 107.6105 112.0867 107.0361 106.6741 114.2896 109.8959 108.6804 109.159 108.4066 106.0765 115.5073 107.9134 108.5933 109.153 109.0134 106.2671 108.771 109.2642 109.0974 111.1885 110.3813 108.1074 112.7014 109.4076 110.0767 109.2385 108.8612 106.3523 112.8931 109.1655 109.1536 109.5799 109.5766 106.2535 105.2943 110.5118 110.9655 108.7742 112.0843 109.1499 111.9544 111.9518 110.3141 107.7812 107.2029 107.406 110.3037 110.7267 105.3011 110.2443 110.1117 110.0507 108.6779 102.585 104.1055 114.199 113.9705 112.0656 111.0113 110.9827 111.5154 107.5937 107.7822 107.784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 5 6 16 4 4 4 5 5 5 6 6 6 13 13 13 10 10 10 40 40 40 9 9 9 10 10 10 18 18 18 8 8 8 10 10 10 18 18 18 8 8 8 9 9 9 18 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 13 13 13 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 4 4 4 16 16 16 16 16 16 16 16 16 10 10 10 13 13 13 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 41 41 41 15 35 36 15 35 36 15 35 36 7 23 24 15 29 30 13 16 34 11 19 20 11 19 20 11 19 20 14 21 22 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-59.1779 -173.0112 56.4065 178.4788 64.6454 -65.9369 56.828 -57.0054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.17969999999985 AuxInfo=1/0/N:17,14,12,9,11,8,10,13,16,7,15,3,4,5,6,2,1/E:(14,15)/CRV:14.1,15.1/rA:41SOOOO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s2s7;s8;s11;s2;s9;s3s13;s1s15;s12;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.631392 0.000000 3.254972 2.797024 0.000000 1.630791 5.278572 4.453878 0.000000 1.450714 5.094476 3.000785 2.508017 0.000000 1.450953 5.335862 4.112854 2.507556 2.533475 0.000000 6.840506 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6.654712 7.760105 1.555574 2.608142 0.000000 6.098863 1.474274 4.104469 6.855640 6.591513 6.858797 1.538463 2.518913 2.566398 0.000000 9.281075 5.042529 7.351722 9.913254 9.273136 10.337029 2.603933 1.545415 3.148666 3.927850 0.000000 10.737838 6.348659 8.660728 11.382895 10.774366 11.723551 3.974906 2.573677 4.614566 5.083347 1.546293 0.000000 4.229064 1.467450 2.463609 5.160055 5.125459 4.632777 3.790425 4.972381 4.318093 2.457597 6.334992 7.527827 0.000000 7.173051 3.752020 6.378385 7.188631 7.518195 8.359748 2.623046 3.158315 1.545820 3.203742 3.752546 4.954618 4.840408 0.000000 2.820890 2.389955 1.462872 4.061944 3.771851 3.159863 4.822463 6.180122 5.121360 3.747606 7.402639 8.705204 1.538617 5.790154 0.000000 1.927886 2.876496 2.464786 2.719519 2.968944 2.913342 5.091635 6.565852 4.913593 4.288659 7.654131 9.065468 2.519422 5.446609 1.532450 0.000000 11.797242 7.606510 9.814046 12.411606 11.675345 12.877109 5.177403 3.954196 5.569486 6.446852 2.575190 1.543796 8.873318 5.933921 9.953756 10.213982 0.000000 6.650794 2.630666 4.570455 7.550951 6.621656 7.646864 1.111191 2.166977 2.160414 2.140708 2.823378 4.219289 4.009639 3.538343 4.799755 5.149201 5.268665 0.000000 8.651774 4.159855 6.824098 9.141916 9.021010 9.551124 2.195817 1.109775 2.896040 2.776522 2.178449 2.833424 5.163153 2.864373 6.493460 6.816636 4.257556 3.092508 0.000000 8.603323 4.024079 6.256809 9.439808 8.846169 9.376246 2.180801 1.110819 3.547302 2.688151 2.169410 2.746089 5.008894 4.167719 6.260837 6.889985 4.202229 2.494031 1.774337 0.000000 5.505774 2.538345 4.650428 5.857814 5.582376 6.797586 2.168548 3.536268 1.106378 2.749382 4.145957 5.649875 3.857651 2.176206 4.379153 3.977162 6.575211 2.468725 3.876233 4.338455 0.000000 7.200165 3.885630 6.084166 7.557413 7.093368 8.506784 2.177910 2.885557 1.106970 3.502288 2.842998 4.328888 5.308537 2.174835 5.996695 5.728894 5.011730 2.428381 3.323767 3.871545 1.770759 0.000000 6.446544 2.119373 4.801681 6.957209 7.130327 7.167354 2.200009 2.827963 2.842558 1.111987 4.293666 5.315032 2.704471 2.897870 4.129635 4.540003 6.729581 3.085096 2.628273 3.106871 3.120767 3.875850 0.000000 6.620699 2.117486 4.203672 7.570993 7.120436 7.185201 2.189984 2.712285 3.531878 1.112308 4.151817 5.093955 2.706800 4.208654 4.030862 4.898063 6.518329 2.494638 3.061462 2.404146 3.769959 4.343264 1.800717 0.000000 9.116024 5.098684 7.088684 9.888043 8.938855 10.186160 2.795402 2.181946 3.398640 4.188780 1.110144 2.180526 6.447198 4.361736 7.352476 7.631525 2.809545 2.560775 3.094609 2.558475 4.217363 2.924574 4.794778 4.342757 0.000000 9.290283 5.299719 7.697132 9.736307 9.252323 10.463756 2.895649 2.189329 2.851129 4.308784 1.108484 2.174392 6.646882 3.238225 7.650549 7.683453 2.787151 3.246106 2.513118 3.092362 3.884569 2.322718 4.546100 4.774670 1.775972 0.000000 10.904412 6.431500 8.575150 11.698706 10.963305 11.773673 4.225042 2.803102 5.170951 5.138944 2.178941 1.109285 7.509033 5.642686 8.707295 9.246884 2.182113 4.343111 3.182139 2.514278 6.139369 5.004729 5.454915 4.908177 2.527750 3.089275 0.000000 11.035364 6.573309 9.067487 11.556166 11.209135 11.996744 4.277758 2.791820 4.820101 5.216029 2.178837 1.109354 7.658991 4.816235 8.940751 9.272804 2.182122 4.769115 2.596899 3.035160 5.906676 4.677261 5.213642 5.270767 3.094148 2.534717 1.774833 0.000000 4.987974 2.127774 2.699331 6.092165 5.845880 5.133768 4.107789 5.069851 4.959807 2.685961 6.484663 7.535862 1.110123 5.537946 2.167753 3.475507 8.933888 4.243250 5.298732 4.860608 4.656537 5.914093 3.007713 2.457921 6.572936 6.963721 7.356060 7.683261 0.000000 4.564896 2.134184 3.440728 5.127918 5.669920 4.931093 4.180052 5.244788 4.520379 2.795754 6.664729 7.801540 1.111098 4.678724 2.210739 2.777979 9.186757 4.647073 5.201442 5.372197 4.124812 5.592506 2.578288 3.180444 6.942618 6.883016 7.855377 7.778932 1.810016 0.000000 6.802258 3.412064 6.070030 6.766188 7.377624 7.856670 2.907544 3.515865 2.211518 2.918112 4.450581 5.570468 4.226800 1.105890 5.272133 4.982908 6.709864 3.910391 3.058804 4.358852 2.560271 3.110544 2.298846 3.921414 5.099883 4.121428 6.130871 5.328161 4.937591 3.861344 0.000000 8.238958 4.523306 7.240784 8.282737 8.577432 9.384463 2.930456 2.881880 2.211136 3.662026 3.276863 4.233299 5.604831 1.105431 6.692776 6.476949 5.185806 3.894539 2.350420 3.918951 3.110245 2.543305 3.283049 4.503764 4.096920 2.694482 5.008224 3.934276 6.163821 5.425694 1.786512 0.000000 7.240295 4.463430 6.890080 7.015500 7.518266 8.537846 3.565248 4.173890 2.190245 4.171249 4.540509 5.741098 5.512044 1.105175 6.266995 5.659492 6.534158 4.342721 3.909205 5.218671 2.495639 2.510131 3.878258 5.223982 5.076386 3.828670 6.528017 5.606016 6.330419 5.300268 1.779707 1.781659 0.000000 2.954769 3.363862 2.051983 4.185603 4.148378 2.705875 5.804801 7.084156 6.160984 4.598078 8.374570 9.618365 2.180300 6.724542 1.103815 2.174098 10.915902 5.812849 7.335425 7.079129 5.444939 7.070212 4.862358 4.741655 8.352427 8.662096 9.561166 9.811403 2.481462 2.580905 6.101457 7.605666 7.201572 0.000000 2.419344 3.388798 3.444422 2.469467 3.708159 3.211184 5.525950 6.924281 5.218992 4.636311 8.071439 9.444177 2.860286 5.440986 2.223292 1.100772 10.631381 5.779555 7.004585 7.307765 4.343795 6.108355 4.623923 5.315005 8.184319 8.027043 9.680637 9.529728 3.857359 2.671260 4.823009 6.468214 5.572291 2.555183 0.000000 2.441261 2.633198 2.755955 3.061680 2.921634 3.758725 4.486906 6.016094 4.108739 3.996780 6.951674 8.422736 2.866916 4.766271 2.219773 1.099798 9.473185 4.493007 6.335050 6.460101 3.084393 4.815975 4.348794 4.749630 6.881857 6.894724 8.687265 8.683382 3.876220 3.219887 4.495711 5.825916 4.902194 3.116041 1.825059 0.000000 11.840244 7.811420 10.110045 12.304979 11.697806 13.012998 5.364484 4.276725 5.443630 6.714418 2.843685 2.198287 9.127354 5.651589 10.171436 10.269575 1.106455 5.545223 4.459475 4.769720 6.451224 4.778036 6.917391 6.957786 3.178788 2.602275 3.108629 2.547207 9.314174 9.372132 6.521006 4.863598 6.090326 11.168289 10.628888 9.467197 0.000000 11.712825 7.688062 9.664168 12.434957 11.455795 12.802064 5.318535 4.281612 5.753923 6.651378 2.840218 2.197860 8.997921 6.371014 9.961809 10.241712 1.106370 5.176795 4.824265 4.452879 6.661359 5.095671 7.099635 6.683317 2.621932 3.143703 2.549367 3.108404 9.041831 9.433134 7.192497 5.769042 6.949182 10.944249 10.761117 9.466086 1.785590 0.000000 12.807034 8.515417 10.736644 13.432631 12.723814 13.842129 6.111822 4.771717 6.580591 7.282003 3.538742 2.203838 9.721141 6.843233 10.863912 11.188825 1.105386 6.237484 4.955698 4.873851 7.609676 6.077994 7.503542 7.259801 3.823014 3.806320 2.528705 2.531318 9.708664 10.003776 7.558124 6.014487 7.462667 11.791924 11.583990 10.486254 1.786942 1.786895 0.000000 3.650456 2.299033 0.995027 5.160757 3.751067 4.289157 4.122529 5.498355 4.612421 3.527315 6.468927 7.805505 2.516771 5.744480 1.995060 2.748733 8.903907 3.657656 6.128963 5.514747 3.922001 5.225682 4.368602 3.683204 6.149720 6.812964 7.749132 8.270111 2.810100 3.564334 5.576370 6.570517 6.283230 2.860290 3.764514 2.651808 9.193007 8.720161 9.845668 0.000000 2.380346 6.430150 5.464593 0.999707 2.969887 3.148875 8.361700 9.872841 7.739664 7.799594 10.760249 12.250663 6.100939 8.061545 4.914945 3.631843 13.230737 8.377661 10.077827 10.352642 6.675919 8.329674 7.936828 8.506318 10.686501 10.557360 12.578511 12.455453 7.000850 6.109395 7.690367 9.161960 7.821328 4.973567 3.462485 3.913276 13.101360 13.214132 14.268660 5.884861 0.000000 0.9239257 0.1145247 0.1112876 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= 210 210 210 210 210 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11935 NPrTT= 58398 LenC2= 9816 LenP2D= 30200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.00D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 210 211 211 211 211 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1205.63876509566 -1205.67903943181 -0.040274336149 -1206.18663912573 -0.507599693921 -1206.25683053132 -0.070191405593 -1206.36217624075 -0.105345709423 -1206.37387054857 -0.011694307819 -1206.37684976872 -0.002979220150 -1206.37720568581 -0.000355917089 -1206.37721578994 -0.000010104137 -1206.37734084763 -0.000125057690 -1206.37734088806 -0.000000040424 -1206.37734121644 -0.000000328379 -1206.37734125462 -0.000000038187 -1206.37734130390 -0.000000049272 -1206.37734130565 -0.000000001758 -1206.37734130581 -0.000000000156 -1206.37734130585 -0.000000000036 -1206.37734131 17 1.203696973613e+03 -5.728794149243e+03 1.871672267756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78936830e+00 8.67500045e-01 1.31841998e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.086607131 0.016903757 -0.003844166 0.012944810 0.017646562 -0.025858935 0.017428817 -0.025433257 -0.009046585 0.002839754 0.089849275 -0.033323702 0.050186310 -0.079026205 -0.134256293 0.088842778 -0.019741836 0.155149588 0.003141616 0.000706559 0.000830901 0.001968666 0.001623931 -0.003890314 0.002735356 -0.002178512 -0.001137093 -0.022197211 0.000643983 -0.004067765 -0.001583408 0.000878166 0.003964457 0.002931430 -0.002457260 0.001226454 0.012421814 -0.006479421 0.015284628 -0.001122321 0.004177225 0.001072167 -0.015164006 0.005100343 -0.001807677 -0.045255658 0.002093501 0.014744392 -0.002382945 0.000308846 -0.001105374 0.000850031 -0.005312255 -0.005952527 -0.001373778 0.003434732 0.007477782 -0.000000911 -0.007930953 0.001347903 0.006263225 -0.002046185 -0.002854614 -0.005344227 0.000592240 -0.005076878 -0.001114411 0.004846816 0.010569393 -0.004823650 -0.010221730 0.002686983 0.001097084 -0.002518019 -0.007824074 0.001357417 0.008121197 -0.002223205 -0.000104664 -0.008099996 0.002546804 0.000380467 0.001954925 0.008121972 0.001776586 -0.010177821 0.003209656 0.000717930 0.003128577 0.011983435 0.004071389 -0.001791209 0.006508362 -0.006255283 -0.000025361 0.004479265 0.001092787 0.006889521 0.000102531 0.003633509 -0.003936245 0.002477747 -0.000741845 0.004163865 0.004196033 -0.002764783 0.000836211 -0.001654455 -0.000589297 0.007417013 -0.001837640 -0.000616431 -0.002056480 -0.007281390 -0.007415178 -0.000722678 0.001114046 -0.014364082 0.004525729 -0.009602765 0.003139445 0.004312446 0.003550952 0.155149588 0.026102973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1206.47064151367 -1206.47066285881 -0.000021345138 -1206.47065640749 0.000006451323 -1206.47066333605 -0.000006928566 -1206.47066353657 -0.000000200520 -1206.47066356951 -0.000000032942 -1206.47066357307 -0.000000003550 -1206.47066357392 -0.000000000856 -1206.47066357398 -0.000000000056 -1206.47066357398 -0.000000000006 -1206.47066357 10 1.201477047994e+03 -5.645713346134e+03 1.832234108738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.312424 -18.798538 -18.790173 -18.781874 -18.781488 -18.773954 -9.987469 -9.973691 -9.966544 -9.957810 -9.913022 -9.900674 -9.895890 -9.895670 -9.895530 -9.889225 -9.885010 -7.902982 -5.922753 -5.921835 -5.919779 -0.998095 -0.965999 -0.940434 -0.914157 -0.897018 -0.758371 -0.746609 -0.712954 -0.688202 -0.666038 -0.640938 -0.606211 -0.585710 -0.568996 -0.557196 -0.523299 -0.499726 -0.482768 -0.477453 -0.468100 -0.450877 -0.444419 -0.432918 -0.427903 -0.419510 -0.408907 -0.402749 -0.387354 -0.384173 -0.372647 -0.365559 -0.364157 -0.361554 -0.354488 -0.346580 -0.334614 -0.315207 -0.310288 -0.300432 -0.297995 -0.294387 -0.287276 -0.282703 -0.281382 -0.276908 -0.274932 -0.271411 -0.258342 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22.67133 22.68370 41.35738 41.40031 41.44241 41.49518 41.51563 191.45105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.31242 -18.79854 -18.79017 -18.78187 -18.78149 -18.77395 -9.98747 -9.97369 -9.96654 -9.95781 -9.91302 -9.90067 -9.89589 -9.89567 -9.89553 -9.88923 -9.88501 -7.90298 -5.92275 -5.92184 -5.91978 -0.99810 -0.96600 -0.94043 -0.91416 -0.89702 -0.75837 -0.74661 -0.71295 -0.68820 -0.66604 -0.64094 -0.60621 -0.58571 -0.56900 -0.55720 -0.52330 -0.49973 -0.48277 -0.47745 -0.46810 -0.45088 -0.44442 -0.43292 -0.42790 -0.41951 -0.40891 -0.40275 -0.38735 -0.38417 -0.37265 -0.36556 -0.36416 -0.36155 -0.35449 -0.34658 -0.33461 -0.31521 -0.31029 -0.30043 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35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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-0.000030633 0.000045632 0.000076277 0.000032284 0.000118025 0.000008034 0.000008061 0.000018741 -0.000185711 0.000012724 -0.000004184 -0.000025856 0.000007118 0.000004264 -0.000000982 -0.000006061 -0.000011470 0.000018524 -0.000005677 -0.000016308 0.000002420 0.000013860 -0.000015818 -0.000007678 0.000002954 0.000007912 -0.000005329 0.000003220 0.000000538 0.000004620 -0.000019896 -0.000006480 0.000019773 -0.000003264 -0.000000888 0.000006834 -0.000033988 -0.000065112 -0.000140393 0.000145892 -0.000017386 0.000029397 0.000001313 0.000010041 -0.000006189 0.000003777 -0.000004925 -0.000005231 0.000002481 0.000001469 -0.000000440 -0.000001040 -0.000003542 0.000001314 0.000015127 -0.000001434 -0.000001135 0.000001268 0.000003655 -0.000001099 -0.000003369 0.000005413 0.000002593 -0.000015797 -0.000007615 -0.000000308 0.000002295 0.000003761 -0.000002034 0.000000578 0.000012775 0.000002190 -0.000001143 -0.000001043 0.000000753 0.000000785 0.000005185 0.000003492 0.000004527 -0.000008168 -0.000006664 0.000005770 0.000002525 0.000001047 0.000004843 0.000000720 0.000001369 0.000000230 0.000006320 0.000005424 0.000000810 0.000007620 0.000000883 0.000000963 -0.000005682 -0.000013852 -0.000022711 0.000042054 -0.000031933 -0.000040051 0.000017741 0.000014448 -0.000001656 0.000006895 -0.000000135 -0.000001667 0.000004925 -0.000004269 -0.000005265 0.000002032 0.000004319 0.000044632 -0.000006096 0.000016673 -0.000017554 -0.000009685 0.000027627 244.17969999999985 AuxInfo=1/0/N:17,14,12,9,11,8,10,13,16,7,15,3,4,5,6,2,1/E:(14,15)/CRV:14.1,15.1/rA:41SOOOO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s2s7;s8;s11;s2;s9;s3s13;s1s15;s12;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000100906 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C11H24O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.17969999999985 0 1 AuxInfo=1/0/N:17,14,12,9,11,8,10,13,16,7,15,3,4,5,6,2,1/E:(14,15)/CRV:14.1,15.1/rA:41SOOOO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s2s7;s8;s11;s2;s9;s3s13;s1s15;s12;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17356.inp" -scrdir="/scratch/" chk=000100906-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100906 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000280 0.000080 0.075305 0.026650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.331359e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.5314705053 226 516 226 73 73 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.17969999999985 AuxInfo=1/0/N:17,14,12,9,11,8,10,13,16,7,15,3,4,5,6,2,1/E:(14,15)/CRV:14.1,15.1/rA:41SOOOO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s2s7;s8;s11;s2;s9;s3s13;s1s15;s12;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.636006 0.000000 3.124553 2.796956 0.000000 1.876515 5.507788 4.763255 0.000000 1.614139 5.151842 3.493452 2.831776 0.000000 1.615632 5.432332 3.459892 2.846301 2.803542 0.000000 6.785136 2.449499 4.925547 7.475803 6.969012 7.778991 0.000000 8.304926 3.812364 6.283487 8.969208 8.515235 9.230476 1.554336 0.000000 6.540425 2.953737 5.388186 6.896954 6.654712 7.760106 1.555574 2.608142 0.000000 6.098863 1.474273 4.104469 6.855640 6.591513 6.858797 1.538463 2.518914 2.566399 0.000000 9.281076 5.042529 7.351722 9.913255 9.273137 10.337030 2.603933 1.545415 3.148667 3.927851 0.000000 10.737839 6.348659 8.660729 11.382895 10.774367 11.723552 3.974906 2.573677 4.614566 5.083348 1.546293 0.000000 4.229065 1.467451 2.463610 5.160055 5.125460 4.632778 3.790425 4.972382 4.318093 2.457597 6.334992 7.527827 0.000000 7.173051 3.752020 6.378384 7.188631 7.518195 8.359748 2.623046 3.158316 1.545819 3.203742 3.752547 4.954619 4.840408 0.000000 2.820890 2.389956 1.462872 4.061944 3.771851 3.159863 4.822464 6.180123 5.121360 3.747606 7.402640 8.705205 1.538617 5.790154 0.000000 1.927886 2.876496 2.464787 2.719519 2.968944 2.913343 5.091635 6.565853 4.913593 4.288659 7.654132 9.065469 2.519423 5.446608 1.532450 0.000000 11.797242 7.606509 9.814046 12.411606 11.675345 12.877109 5.177402 3.954195 5.569486 6.446852 2.575189 1.543796 8.873318 5.933921 9.953756 10.213982 0.000000 6.650794 2.630665 4.570454 7.550951 6.621657 7.646864 1.111191 2.166977 2.160415 2.140708 2.823379 4.219290 4.009639 3.538343 4.799755 5.149201 5.268665 0.000000 8.651774 4.159854 6.824098 9.141917 9.021010 9.551125 2.195817 1.109774 2.896041 2.776522 2.178449 2.833424 5.163153 2.864374 6.493460 6.816636 4.257556 3.092508 0.000000 8.603324 4.024079 6.256809 9.439808 8.846169 9.376247 2.180801 1.110820 3.547303 2.688152 2.169410 2.746089 5.008895 4.167719 6.260837 6.889985 4.202229 2.494032 1.774337 0.000000 5.505775 2.538345 4.650429 5.857815 5.582377 6.797587 2.168548 3.536268 1.106378 2.749382 4.145957 5.649875 3.857651 2.176206 4.379154 3.977162 6.575211 2.468725 3.876233 4.338455 0.000000 7.200165 3.885630 6.084166 7.557413 7.093368 8.506784 2.177910 2.885557 1.106970 3.502289 2.842998 4.328889 5.308537 2.174834 5.996695 5.728894 5.011729 2.428382 3.323767 3.871545 1.770759 0.000000 6.446544 2.119373 4.801682 6.957210 7.130327 7.167354 2.200009 2.827964 2.842559 1.111987 4.293667 5.315032 2.704471 2.897870 4.129635 4.540003 6.729581 3.085096 2.628273 3.106871 3.120767 3.875850 0.000000 6.620700 2.117486 4.203672 7.570993 7.120437 7.185202 2.189985 2.712286 3.531879 1.112309 4.151817 5.093955 2.706800 4.208654 4.030863 4.898064 6.518328 2.494638 3.061462 2.404146 3.769959 4.343264 1.800717 0.000000 9.116025 5.098684 7.088684 9.888043 8.938855 10.186160 2.795402 2.181946 3.398640 4.188781 1.110144 2.180526 6.447199 4.361736 7.352476 7.631525 2.809545 2.560775 3.094609 2.558475 4.217363 2.924575 4.794778 4.342757 0.000000 9.290283 5.299719 7.697132 9.736307 9.252323 10.463757 2.895648 2.189328 2.851128 4.308784 1.108484 2.174392 6.646882 3.238225 7.650549 7.683452 2.787151 3.246107 2.513117 3.092361 3.884568 2.322718 4.546099 4.774669 1.775972 0.000000 10.904412 6.431499 8.575150 11.698706 10.963305 11.773673 4.225042 2.803102 5.170951 5.138945 2.178941 1.109285 7.509033 5.642686 8.707295 9.246884 2.182113 4.343111 3.182138 2.514278 6.139369 5.004730 5.454915 4.908177 2.527750 3.089275 0.000000 11.035365 6.573309 9.067488 11.556167 11.209136 11.996745 4.277758 2.791820 4.820101 5.216030 2.178837 1.109354 7.658992 4.816236 8.940751 9.272804 2.182122 4.769116 2.596900 3.035160 5.906676 4.677261 5.213642 5.270767 3.094149 2.534717 1.774834 0.000000 4.987974 2.127773 2.699331 6.092165 5.845880 5.133769 4.107789 5.069851 4.959807 2.685960 6.484663 7.535862 1.110122 5.537945 2.167753 3.475507 8.933888 4.243249 5.298732 4.860608 4.656536 5.914093 3.007713 2.457921 6.572936 6.963720 7.356060 7.683261 0.000000 4.564897 2.134184 3.440729 5.127919 5.669920 4.931094 4.180052 5.244788 4.520379 2.795753 6.664729 7.801540 1.111098 4.678723 2.210739 2.777979 9.186756 4.647072 5.201442 5.372197 4.124812 5.592506 2.578288 3.180444 6.942618 6.883015 7.855377 7.778932 1.810016 0.000000 6.802258 3.412064 6.070030 6.766189 7.377625 7.856670 2.907544 3.515865 2.211519 2.918112 4.450581 5.570468 4.226801 1.105891 5.272133 4.982908 6.709864 3.910391 3.058804 4.358852 2.560271 3.110544 2.298846 3.921414 5.099883 4.121427 6.130870 5.328161 4.937590 3.861343 0.000000 8.238958 4.523306 7.240784 8.282737 8.577432 9.384464 2.930456 2.881881 2.211137 3.662026 3.276863 4.233300 5.604832 1.105431 6.692776 6.476949 5.185806 3.894540 2.350420 3.918952 3.110245 2.543305 3.283049 4.503764 4.096921 2.694483 5.008225 3.934276 6.163820 5.425694 1.786511 0.000000 7.240295 4.463430 6.890080 7.015500 7.518266 8.537846 3.565248 4.173890 2.190244 4.171249 4.540508 5.741099 5.512044 1.105175 6.266995 5.659491 6.534157 4.342721 3.909205 5.218671 2.495638 2.510130 3.878259 5.223982 5.076386 3.828670 6.528017 5.606016 6.330419 5.300268 1.779707 1.781658 0.000000 2.954768 3.363862 2.051983 4.185603 4.148378 2.705875 5.804801 7.084157 6.160984 4.598077 8.374570 9.618365 2.180300 6.724541 1.103815 2.174098 10.915902 5.812848 7.335424 7.079129 5.444939 7.070212 4.862358 4.741656 8.352427 8.662095 9.561166 9.811403 2.481462 2.580905 6.101457 7.605665 7.201571 0.000000 2.419344 3.388798 3.444423 2.469468 3.708159 3.211184 5.525950 6.924281 5.218992 4.636310 8.071439 9.444177 2.860286 5.440986 2.223292 1.100771 10.631380 5.779555 7.004585 7.307765 4.343795 6.108355 4.623923 5.315005 8.184318 8.027042 9.680637 9.529728 3.857359 2.671260 4.823009 6.468214 5.572291 2.555182 0.000000 2.441262 2.633199 2.755955 3.061680 2.921634 3.758726 4.486906 6.016095 4.108739 3.996780 6.951675 8.422736 2.866916 4.766270 2.219773 1.099799 9.473185 4.493006 6.335050 6.460101 3.084393 4.815974 4.348794 4.749631 6.881857 6.894723 8.687265 8.683383 3.876220 3.219888 4.495711 5.825916 4.902193 3.116041 1.825059 0.000000 11.840244 7.811419 10.110045 12.304979 11.697806 13.012998 5.364483 4.276724 5.443630 6.714419 2.843684 2.198287 9.127355 5.651589 10.171436 10.269575 1.106455 5.545224 4.459475 4.769720 6.451224 4.778036 6.917391 6.957786 3.178788 2.602276 3.108629 2.547207 9.314174 9.372131 6.521006 4.863598 6.090326 11.168288 10.628888 9.467196 0.000000 11.712826 7.688062 9.664168 12.434957 11.455796 12.802065 5.318535 4.281612 5.753923 6.651379 2.840218 2.197860 8.997922 6.371014 9.961810 10.241712 1.106369 5.176796 4.824265 4.452879 6.661359 5.095672 7.099636 6.683318 2.621933 3.143703 2.549368 3.108404 9.041831 9.433134 7.192497 5.769043 6.949182 10.944249 10.761117 9.466086 1.785590 0.000000 12.807035 8.515417 10.736644 13.432632 12.723815 13.842130 6.111822 4.771717 6.580592 7.282004 3.538742 2.203838 9.721141 6.843234 10.863912 11.188825 1.105387 6.237485 4.955698 4.873852 7.609676 6.077994 7.503543 7.259801 3.823014 3.806320 2.528705 2.531318 9.708664 10.003776 7.558124 6.014489 7.462668 11.791924 11.583990 10.486255 1.786943 1.786894 0.000000 3.650456 2.299033 0.995027 5.160757 3.751067 4.289157 4.122529 5.498356 4.612422 3.527315 6.468928 7.805505 2.516771 5.744480 1.995060 2.748734 8.903907 3.657656 6.128964 5.514748 3.922002 5.225683 4.368602 3.683205 6.149720 6.812964 7.749133 8.270112 2.810100 3.564335 5.576370 6.570518 6.283230 2.860290 3.764514 2.651808 9.193008 8.720161 9.845668 0.000000 2.380346 6.430150 5.464593 0.999707 2.969886 3.148875 8.361701 9.872842 7.739665 7.799594 10.760250 12.250664 6.100939 8.061545 4.914945 3.631844 13.230737 8.377661 10.077827 10.352643 6.675920 8.329674 7.936829 8.506318 10.686501 10.557360 12.578511 12.455453 7.000850 6.109395 7.690368 9.161960 7.821328 4.973567 3.462486 3.913276 13.101360 13.214133 14.268660 5.884861 0.000000 C11H24O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.17969999999985 AuxInfo=1/0/N:17,14,12,9,11,8,10,13,16,7,15,3,4,5,6,2,1/E:(14,15)/CRV:14.1,15.1/rA:41SOOOO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s2s7;s8;s11;s2;s9;s3s13;s1s15;s12;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9239256 0.1145247 0.1112876 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= 11935 NPrTT= 58398 LenC2= 9816 LenP2D= 30200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.00D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 210 210 211 211 211 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1205.71069845224 -1205.95279004783 -0.242091595595 -1205.65182704742 0.300963000411 -1205.49081398693 0.161013060494 -1206.44061924032 -0.949805253388 -1206.39574744777 0.044871792543 -1206.41527386401 -0.019526416234 -1206.46822091549 -0.052947051488 -1206.47022946530 -0.002008549803 -1206.47046636039 -0.000236895095 -1206.47047725670 -0.000010896310 -1206.47055698811 -0.000079731406 -1206.47055502532 0.000001962793 -1206.47055738038 -0.000002355067 -1206.47055735307 0.000000027315 -1206.47055743154 -0.000000078470 -1206.47055745468 -0.000000023138 -1206.47055745575 -0.000000001079 -1206.47055745583 -0.000000000071 -1206.47055745580 0.000000000023 -1206.47055746 20 1.201477713847e+03 -5.645714188037e+03 1.832234446229e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 402653184 MDV= 73478507 LenX= 73478507 LenY= 73426990 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= 25651 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860168. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 2.39D+02 6.72D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.62D+02 3.62D+00. 123 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 6.21D-01 1.26D-01. 123 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 4.16D-04 2.94D-03. 61 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 4.87D-08 2.50D-05. 5 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 2.45D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 4.38D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 561 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.057 -3.626 149.905 2.390 1.742 143.007 279.397 18.733 291.000 10.389 5.966 306.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2538.600S 2017-07-25T03:38:57.000+02:00 -88.31241 -18.79853 -18.79017 -18.78187 -18.78148 -18.77393 -9.98746 -9.97369 -9.96654 -9.95781 -9.91300 -9.90066 -9.89588 -9.89567 -9.89553 -9.88922 -9.88501 -7.90297 -5.92274 -5.92182 -5.91977 -0.99809 -0.96600 -0.94043 -0.91415 -0.89702 -0.75837 -0.74660 -0.71295 -0.68820 -0.66604 -0.64094 -0.60621 -0.58571 -0.56900 -0.55719 -0.52330 -0.49972 -0.48276 -0.47745 -0.46810 -0.45087 -0.44442 -0.43291 -0.42790 -0.41951 -0.40891 -0.40274 -0.38735 -0.38417 -0.37265 -0.36556 -0.36415 -0.36155 -0.35449 -0.34658 -0.33461 -0.31521 -0.31029 -0.30043 -0.29799 -0.29439 -0.28728 -0.28270 -0.28138 -0.27691 -0.27493 -0.27141 -0.25834 -0.25521 -0.24325 -0.24024 -0.23326 -0.11787 -0.06843 -0.01033 0.01284 0.02272 0.04971 0.06210 0.06875 0.07079 0.07452 0.08296 0.09599 0.09899 0.10722 0.11125 0.11252 0.12568 0.12994 0.13386 0.13927 0.14053 0.14528 0.14698 0.15442 0.15990 0.16632 0.17316 0.17632 0.18124 0.18336 0.18870 0.19453 0.19879 0.20363 0.21157 0.21234 0.21546 0.22428 0.23973 0.25237 0.25423 0.26508 0.27142 0.27405 0.28974 0.29374 0.30439 0.31545 0.31849 0.32564 0.33038 0.33777 0.34314 0.34893 0.36524 0.36811 0.38095 0.38607 0.39740 0.40205 0.41896 0.43470 0.44785 0.45970 0.46243 0.47812 0.48369 0.49216 0.49474 0.51527 0.52715 0.53855 0.55655 0.56149 0.58873 0.60313 0.60619 0.63675 0.63795 0.65713 0.70243 0.71797 0.72806 0.74550 0.75957 0.79552 0.81092 0.82760 0.83105 0.84971 0.85562 0.85711 0.87293 0.89880 0.90749 0.91582 0.93651 0.94555 0.95264 0.96853 0.97852 0.99344 1.00018 1.01705 1.02089 1.03898 1.04787 1.07923 1.08308 1.08833 1.09879 1.10675 1.11966 1.12966 1.14112 1.15044 1.17298 1.18758 1.19728 1.20179 1.21393 1.27501 1.28527 1.30118 1.32164 1.36027 1.37348 1.38045 1.49909 1.59366 1.69646 1.75826 5.03857 5.05497 5.07263 7.23461 22.43549 22.47581 22.54001 22.54118 22.58092 22.59312 22.60801 22.64213 22.66255 22.67133 22.68372 41.35739 41.40031 41.44242 41.49520 41.51563 191.45107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.064728 -0.313750 -0.420859 -0.584577 -0.503156 -0.511943 -0.026189 -0.424736 -0.399107 -0.308517 -0.363826 -0.354790 -0.273037 -0.721828 -0.090187 -0.614696 -0.695929 0.209797 0.199427 0.185326 0.215187 0.211704 0.194001 0.201638 0.191534 0.202986 0.194468 0.195116 0.229885 0.197863 0.213533 0.221520 0.221245 0.278647 0.298605 0.307902 0.210389 0.211359 0.217690 0.355582 0.376996 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O O C C C C C C C C C C C 1.064728 -0.313750 -0.065277 -0.207581 -0.503156 -0.511943 0.183608 -0.039982 0.027783 0.087122 0.030694 0.034794 0.154711 -0.065529 0.188459 -0.008189 -0.056492 0.00000 2.28121800e+00 2.45577731e-01 -1.47834147e+00 2.03057441e+02 -3.62619843e+00 1.49905258e+02 2.38996235e+00 1.74158379e+00 1.43007394e+02 -17.2780 -8.3536 -4.1925 -0.0010 0.0006 0.0014 3.9275 17.9131 20.5419 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.6990 17.2048 20.5228 38.3543 51.9438 54.4496 59.1895 72.4984 95.7423 116.2212 120.8349 132.5418 160.4546 174.6068 179.4777 197.5252 223.9878 231.9391 244.0229 256.4577 263.0550 291.0065 301.0167 303.3519 320.2216 344.3166 384.9150 439.1976 455.9992 487.5476 511.8449 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