Gaussian 09 GINC-KIMIK2033 CBGUSER 000278337 EM64L-G09RevD.01 25-Mar-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 224.1948999999999 0 1 AuxInfo=1/0/N:16,8,9,14,15,11,12,7,13,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:34SO1O1NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s6;s6;s1;s10;s10;;s11s13;s12s13;s13;s7;s7;s4;s8;s8;s8;s9;s9;s9;s5;s5;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2048.inp" -scrdir="/scratch/" chk=000278337.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 000278337 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 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 2 3 4 10 6 19 7 26 27 7 8 9 17 18 20 21 22 23 24 25 11 12 14 28 15 29 14 15 16 30 31 32 33 34 1.4525 1.4538 1.717 1.7256 1.5064 1.0284 1.4927 1.0163 1.0169 1.5606 1.5368 1.5363 1.1116 1.1165 1.1001 1.0962 1.0959 1.0956 1.0928 1.102 1.3986 1.3998 1.3953 1.0944 1.3942 1.0976 1.4059 1.4064 1.4918 1.0881 1.0883 1.1019 1.099 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 26 4 4 4 7 7 8 5 5 5 6 6 17 6 6 6 20 20 21 6 6 6 23 23 24 1 1 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 13 13 13 32 32 33 1 1 1 1 1 1 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 4 10 4 10 10 6 19 19 26 27 27 7 8 9 8 9 9 6 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 11 12 12 14 28 28 15 29 29 15 16 16 13 30 30 13 31 31 32 33 34 33 34 34 119.399 107.7656 108.4215 107.5254 110.1038 102.2381 120.9308 116.0716 111.6964 109.4443 110.0514 106.5258 106.3273 110.4776 107.8037 111.0792 110.643 110.3848 110.4284 108.2057 112.905 108.826 109.4002 106.9365 112.1521 112.2533 111.1255 107.2661 107.0144 106.7064 111.9095 112.5592 109.8018 108.6231 106.049 107.6038 120.3824 119.7925 119.8191 120.2573 120.1697 119.5726 120.2724 119.8662 119.8607 119.5417 120.2494 120.2036 120.0579 119.8836 120.0579 120.05 119.8815 120.068 110.5815 112.5594 112.614 106.899 106.9164 106.9251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 4 4 1 1 1 19 19 19 26 26 26 27 27 27 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 1 1 12 12 1 1 11 11 10 10 28 28 10 10 29 29 15 15 16 16 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 10 10 10 10 10 10 6 6 6 6 6 6 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 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 6 19 6 19 6 19 11 12 11 12 11 12 7 8 9 7 8 9 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 14 28 14 28 15 29 15 29 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 31 32 33 34 32 33 34 99.8794 -40.7436 -30.0423 -170.6653 -145.976 73.4011 -176.3821 2.7253 -44.092 135.0154 69.9568 -110.9358 75.3944 -45.2326 -165.9261 -142.4353 96.9377 -23.7557 -175.2162 -56.2038 61.9524 68.0424 -172.9452 -54.7891 176.244 57.6091 -58.9018 -63.5177 177.8474 61.3366 59.4474 -59.1875 -175.6984 71.5241 -49.3289 -168.7404 -46.2217 -167.0747 73.5138 -169.3353 69.8116 -49.5998 -51.9228 70.7473 -169.408 63.9583 -173.3717 -53.5269 -172.6744 -50.0044 69.8403 179.5537 -0.2224 0.4466 -179.3295 -179.5365 0.1672 -0.424 179.2797 -0.1753 -179.9221 179.6021 -0.1447 0.1301 179.8535 -179.5736 0.1498 -0.119 179.6274 -179.284 0.4624 0.1414 -179.5814 179.3069 -0.416 90.2216 -150.2912 -29.3242 -88.9379 30.5493 151.5163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 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= 9316 NPrTT= 46142 LenC2= 8400 LenP2D= 26769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.14D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00041 0.00135 0.00290 0.00301 0.00441 0.00686 0.00881 0.01021 0.01625 0.01826 0.02029 0.02073 0.02080 0.02102 0.02115 0.02126 0.02136 0.02189 0.04307 0.04353 0.05379 0.05433 0.05575 0.05697 0.05822 0.05905 0.06566 0.07159 0.07302 0.09427 0.09844 0.10164 0.11003 0.12349 0.12525 0.12731 0.13504 0.15144 0.15428 0.15623 0.15941 0.15960 0.15993 0.15997 0.16005 0.16010 0.16031 0.16058 0.16087 0.16102 0.16199 0.16307 0.16383 0.16892 0.17131 0.21469 0.22012 0.22986 0.23973 0.24419 0.25073 0.25177 0.25935 0.27248 0.28870 0.29468 0.31861 0.32397 0.33387 0.33480 0.33581 0.33589 0.33786 0.33933 0.33943 0.34073 0.34154 0.34201 0.34310 0.34428 0.34965 0.35034 0.35371 0.38017 0.40936 0.41368 0.41886 0.43374 0.44868 0.45037 0.45513 0.45957 0.46932 0.51757 0.89450 RFO step: Lambda=-9.53706354D-09. 1 2 0.00048718 0.00000031 0.00000032 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 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 3.09144 3.07988 3.57267 3.56439 2.86698 1.97026 2.77610 1.92559 1.92540 2.96176 2.92218 2.92731 2.09511 2.08815 2.08804 2.08844 2.08584 2.08844 2.09117 2.08588 2.65431 2.64981 2.66569 2.06795 2.67213 2.06940 2.68764 2.68080 2.86843 2.07172 2.07086 2.09144 2.08446 2.08822 2.10279 1.94731 1.86431 1.87561 1.89963 1.73891 2.04193 1.77290 1.92002 2.03911 2.03121 1.98639 1.87106 1.99368 1.81410 1.94079 1.91283 1.92603 1.96489 1.94619 1.93374 1.86674 1.88044 1.86729 1.94181 1.94653 1.89392 1.88846 1.88957 1.90244 1.93848 1.94985 1.88070 1.90060 1.90239 1.89067 2.07209 2.05639 2.15422 2.05445 2.10570 2.12294 2.05520 2.09792 2.12982 2.07234 2.10017 2.11050 2.11561 2.08300 2.08457 2.11450 2.08231 2.08637 1.93566 1.94895 1.94438 1.87742 1.86877 1.88524 1.52547 -0.56472 -0.81543 -2.90563 -2.79424 1.39875 -2.89956 0.20947 -0.60387 2.50515 1.35623 -1.81792 1.40134 -0.75717 -2.85698 -2.87182 1.25286 -0.84696 -1.86256 0.23573 2.31356 1.99278 -2.19212 -0.11429 3.03004 0.88653 -1.11578 -1.06254 3.07714 1.07483 1.07167 -1.07184 -3.07415 1.07542 -1.03492 -3.13072 -1.04509 3.12776 1.03196 3.11155 1.00121 -1.09458 -0.91991 1.20595 -3.00242 1.07539 -3.08194 -1.00712 -3.06481 -0.93896 1.13587 3.11705 -0.01002 0.00997 -3.11710 -3.11858 -0.00044 -0.01121 3.10693 -0.00152 3.14042 3.12540 -0.01584 0.00403 3.14147 -3.11365 0.02379 -0.00505 3.13620 -3.12686 0.01439 0.00375 -3.13368 3.12544 -0.01199 1.25143 -2.93803 -0.82834 -1.86994 0.22378 2.33347 -0.00003 0.00001 -0.00001 0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00004 0.00013 0.00011 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00005 0.00000 -0.00003 0.00000 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-0.00006 -0.00010 -0.00006 -0.00010 -0.00176 -0.00176 -0.00169 -0.00177 -0.00176 -0.00169 3.09134 3.07988 3.57264 3.56456 2.86718 1.97028 2.77610 1.92557 1.92538 2.96174 2.92213 2.92728 2.09509 2.08814 2.08803 2.08843 2.08584 2.08844 2.09117 2.08588 2.65430 2.64979 2.66568 2.06795 2.67215 2.06940 2.68765 2.68079 2.86841 2.07172 2.07086 2.09146 2.08444 2.08822 2.10279 1.94736 1.86432 1.87558 1.89960 1.73891 2.04187 1.77293 1.91988 2.03913 2.03123 1.98639 1.87100 1.99366 1.81408 1.94082 1.91286 1.92607 1.96489 1.94615 1.93377 1.86674 1.88044 1.86730 1.94183 1.94656 1.89389 1.88848 1.88954 1.90242 1.93849 1.94987 1.88069 1.90060 1.90237 1.89066 2.07207 2.05638 2.15424 2.05444 2.10572 2.12294 2.05518 2.09794 2.12982 2.07235 2.10012 2.11055 2.11561 2.08299 2.08459 2.11450 2.08232 2.08636 1.93558 1.94900 1.94443 1.87744 1.86873 1.88524 1.52558 -0.56443 -0.81534 -2.90534 -2.79410 1.39907 -2.89937 0.20967 -0.60370 2.50534 1.35637 -1.81778 1.40145 -0.75704 -2.85688 -2.87182 1.25288 -0.84696 -1.86251 0.23575 2.31358 1.99277 -2.19215 -0.11433 3.03002 0.88656 -1.11575 -1.06259 3.07713 1.07482 1.07171 -1.07175 -3.07407 1.07541 -1.03499 -3.13076 -1.04502 3.12776 1.03200 3.11153 1.00113 -1.09464 -0.91988 1.20600 -3.00237 1.07533 -3.08197 -1.00715 -3.06478 -0.93889 1.13593 3.11698 -0.01006 0.00988 -3.11715 -3.11850 -0.00041 -0.01112 3.10697 -0.00152 3.14039 3.12536 -0.01591 0.00402 3.14150 -3.11361 0.02387 -0.00498 3.13630 -3.12679 0.01448 0.00369 -3.13378 3.12538 -0.01209 1.24967 -2.93979 -0.83003 -1.87171 0.22202 2.33178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.002664 0.000487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.478562e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 2 3 4 10 6 19 7 26 27 7 8 9 17 18 20 21 22 23 24 25 11 12 14 28 15 29 14 15 16 30 31 32 33 34 1.6359 1.6298 1.8906 1.8862 1.5171 1.0426 1.469 1.019 1.0189 1.5673 1.5463 1.5491 1.1087 1.105 1.1049 1.1052 1.1038 1.1052 1.1066 1.1038 1.4046 1.4022 1.4106 1.0943 1.414 1.0951 1.4222 1.4186 1.5179 1.0963 1.0959 1.1067 1.103 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 26 4 4 4 7 7 8 5 5 5 6 6 17 6 6 6 20 20 21 6 6 6 23 23 24 1 1 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 13 13 13 32 32 33 1 1 1 1 1 1 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 4 10 4 10 10 6 19 19 26 27 27 7 8 9 8 9 9 6 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 11 12 12 14 28 28 15 29 29 15 16 16 13 30 30 13 31 31 32 33 34 33 34 34 120.481 111.5727 106.8171 107.4646 108.841 99.6319 116.9939 101.5797 110.0091 116.8323 116.3799 113.8116 107.2041 114.2294 103.9405 111.199 109.5969 110.3532 112.5798 111.5087 110.7951 106.956 107.7412 106.9879 111.2575 111.528 108.5139 108.2007 108.2641 109.0016 111.0668 111.718 107.756 108.8961 108.9991 108.3276 118.7217 117.8226 123.4275 117.7114 120.648 121.6352 117.7541 120.2021 122.0296 118.7364 120.3307 120.923 121.2157 119.3472 119.4372 121.1517 119.3076 119.5402 110.9054 111.6669 111.4048 107.568 107.0727 108.0161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 4 4 1 1 1 19 19 19 26 26 26 27 27 27 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 1 1 12 12 1 1 11 11 10 10 28 28 10 10 29 29 15 15 16 16 14 14 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 10 10 10 10 10 10 6 6 6 6 6 6 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 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 6 19 6 19 6 19 11 12 11 12 11 12 7 8 9 7 8 9 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 14 28 14 28 15 29 15 29 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 31 32 33 34 32 33 87.4032 -32.3562 -46.721 -166.4803 -160.0983 80.1423 -166.1324 12.0018 -34.5994 143.5348 77.7065 -104.1593 80.2908 -43.3825 -163.6931 -164.5434 71.7834 -48.5273 -106.7167 13.5065 132.5572 114.1777 -125.5991 -6.5484 173.6083 50.7943 -63.9296 -60.8788 176.3071 61.5833 61.4021 -61.4119 -176.1357 61.6168 -59.2968 -179.377 -59.879 179.2073 59.1271 178.2789 57.3652 -62.715 -52.7069 69.0958 -172.0258 61.6151 -176.5822 -57.7037 -175.6009 -53.7982 65.0803 178.5938 -0.5741 0.571 -178.5969 -178.6816 -0.0253 -0.6421 178.0142 -0.087 179.9329 179.0723 -0.9078 0.2312 179.993 -178.399 1.3629 -0.2891 179.691 -179.1558 0.8243 0.2148 -179.5465 179.0746 -0.6868 71.7019 -168.3365 -47.4605 -107.1398 12.8218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1948999999999 AuxInfo=1/0/N:16,8,9,14,15,11,12,7,13,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:34SO1O1NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s6;s6;s1;s10;s10;;s11s13;s12s13;s13;s7;s7;s4;s8;s8;s8;s9;s9;s9;s5;s5;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452464 0.000000 1.453829 2.509268 0.000000 1.717043 2.565114 2.562276 0.000000 4.736189 5.758180 4.208635 3.789204 0.000000 2.806489 3.578765 3.011630 1.506381 2.507999 0.000000 3.360905 4.512234 3.003664 2.454907 1.492727 1.560637 0.000000 3.133753 3.450528 3.091198 2.500169 3.027233 1.536834 2.553955 0.000000 4.081741 4.664788 4.517551 2.458603 2.976694 1.536332 2.546853 2.523294 0.000000 1.725575 2.582884 2.610711 2.679917 5.784738 4.035905 4.300622 4.740613 5.089083 0.000000 2.715718 3.877747 3.090971 3.272094 5.653619 4.410098 4.210981 5.363713 5.411906 1.398643 0.000000 2.708773 2.885356 3.770531 3.674899 7.098549 5.137718 5.616319 5.732080 6.042066 1.399824 2.421332 0.000000 4.529708 5.171216 5.210072 5.181899 8.017173 6.541045 6.560418 7.470738 7.335376 2.804183 2.426545 2.426051 0.000000 4.012928 5.003619 4.434534 4.525901 6.874339 5.710913 5.469548 6.734013 6.568936 2.422718 1.395254 2.797802 1.405854 0.000000 4.007551 4.277219 4.933259 4.825692 8.107939 6.291207 6.615781 7.031257 7.098465 2.423038 2.798195 1.394230 1.406419 2.429857 0.000000 6.021370 6.619839 6.658860 6.615764 9.333780 7.958661 7.908273 8.943458 8.669305 4.295892 3.793272 3.792285 1.491753 2.512913 2.512820 0.000000 3.702356 4.970621 3.551085 2.656315 2.121462 2.188776 1.111560 3.505657 2.771387 4.213388 3.848854 5.516986 6.099550 4.945565 6.335041 7.349328 0.000000 2.958967 4.202979 2.190777 2.678069 2.184489 2.199906 1.116461 2.808553 3.508793 3.886695 3.763472 5.253710 6.182207 5.063618 6.254444 7.545179 1.790278 0.000000 2.357561 2.766604 3.478265 1.028435 4.511085 2.114786 3.291228 3.032353 2.458937 3.038489 3.758068 3.708502 5.292342 4.843390 4.804529 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74090 1.22758 0.97488 1.00626 1.15248 0.39913 1.80009 1.80028 1.79870 0.20820 0.20742 0.20857 0.75269 0.75527 0.73016 0.48128 0.25033 0.42814 1.13251 0.85907 0.95472 1.01460 1.24163 1.09756 1.07669 0.46427 0.37893 0.33937 1.13252 0.85907 0.95394 1.02906 1.20012 0.99406 1.22064 0.42983 0.29609 0.45296 1.15934 0.83094 0.81465 0.84989 0.97478 1.00188 1.08599 0.26602 0.29197 0.41215 1.15942 0.83098 0.84402 0.80206 0.94545 1.07256 1.03358 0.22920 0.36682 0.28035 1.17449 0.81400 0.74292 0.44119 0.73826 0.88873 0.88748 -0.05035 -0.00279 -0.03025 1.17437 0.81418 0.72959 0.65834 0.80155 0.88091 0.93071 0.07336 0.16344 0.24960 1.17420 0.81426 0.72218 0.70836 0.91217 0.93846 0.88368 0.18807 0.26161 0.14770 1.17421 0.81426 0.72442 0.71238 0.93783 0.89093 0.90021 0.26847 0.17368 0.17416 1.17420 0.81387 0.74848 0.51341 0.87076 0.91063 0.90233 -0.10268 0.14053 0.08431 1.17438 0.81398 0.75727 0.51594 0.94346 0.84044 0.83423 0.09879 0.13902 0.07690 1.17438 0.81400 0.75397 0.54965 0.91024 0.84618 0.86314 -0.04427 0.20053 0.21541 1.17442 0.81401 0.76512 0.36313 0.91197 0.83133 0.83687 -0.12949 -0.02495 -0.02858 1.17436 0.81403 0.75278 0.53883 0.91028 0.85565 0.86515 0.04231 0.20561 0.22741 1.17436 0.81404 0.75252 0.53835 0.92680 0.85334 0.85104 0.15409 0.17272 0.13776 1.17415 0.81431 0.72433 0.72595 0.88971 0.93614 0.92741 0.15325 0.24266 0.22833 0.51415 0.27169 0.50868 0.22959 0.48707 0.17902 0.50906 0.23013 0.51142 0.24915 0.51452 0.26735 0.51332 0.26489 0.51550 0.26876 0.50377 0.22165 0.51163 0.21878 0.51081 0.22482 0.51217 0.22562 0.50726 0.20622 0.51796 0.23415 0.51780 0.23289 0.50736 0.24765 0.51138 0.25690 0.51157 0.25731 3.1649 0.0256 -3.5031 4.7211 -86.2815 -100.2190 -115.6495 -2.9436 -2.4258 -3.0389 14.4352 0.4977 -14.9328 -2.9436 -2.4258 -3.0389 100.0109 90.1425 -83.3733 -1.1654 41.1031 -2.1848 31.3600 45.0613 -35.1432 -5.2304 -4688.9595 -677.4711 -1012.5568 -233.7355 -168.2542 -136.3632 106.8580 -21.2579 136.8661 -873.1470 -1037.3607 -283.2809 -17.2441 29.3104 -50.8862 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 0 224.1948999999999 AuxInfo=1/0/N:16,8,9,14,15,11,12,7,13,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:34SO1O1NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s6;s6;s1;s10;s10;;s11s13;s12s13;s13;s7;s7;s4;s8;s8;s8;s9;s9;s9;s5;s5;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635918 0.000000 1.629802 2.835027 0.000000 1.890574 2.919735 2.842535 0.000000 4.852377 5.898156 4.371134 3.808468 0.000000 2.912004 3.751319 3.282912 1.517139 2.526392 0.000000 3.505378 4.719697 3.178962 2.482889 1.469049 1.567298 0.000000 3.229969 3.491015 3.480582 2.572641 3.042046 1.546349 2.569123 0.000000 4.184959 4.859876 4.783096 2.415305 3.016950 1.549068 2.546496 2.541077 0.000000 1.886195 2.831860 2.863481 2.885362 6.167687 4.288709 4.708367 4.978141 5.268068 0.000000 2.841997 4.113754 3.209572 3.506261 6.220188 4.780864 4.780733 5.711211 5.725882 1.404598 0.000000 2.827164 3.045492 4.049726 3.782242 7.367843 5.249170 5.922769 5.799100 6.057582 1.402221 2.471660 0.000000 4.686887 5.382011 5.431631 5.361963 8.550325 6.822809 7.092398 7.707575 7.521762 2.801006 2.468221 2.467258 0.000000 4.150768 5.226049 4.576750 4.740159 7.504278 6.077834 6.080211 7.066762 6.870039 2.409457 1.410622 2.834134 1.422235 0.000000 4.143931 4.447306 5.197229 4.947903 8.472121 6.451137 7.006494 7.140125 7.147777 2.410887 2.835605 1.414029 1.418619 2.444441 0.000000 6.204538 6.847150 6.895314 6.814058 9.934209 8.271860 8.492474 9.207107 8.880883 4.318825 3.854614 3.859639 1.517906 2.550913 2.555318 0.000000 3.792565 5.186849 3.589092 2.598966 2.140467 2.167748 1.108686 3.500884 2.753586 4.567311 4.388468 5.805586 6.634615 5.556786 6.722368 7.946834 0.000000 3.088418 4.373258 2.310084 2.720803 2.128792 2.175524 1.104999 2.794514 3.489381 4.349582 4.380451 5.639772 6.795374 5.732848 6.736497 8.214717 1.779348 0.000000 2.335094 2.833687 3.640192 1.042617 4.588651 2.114533 3.390051 2.894318 2.513686 3.112146 3.970798 3.634353 5.418124 5.053336 4.798606 6.830862 3.496041 3.720985 0.000000 2.840756 3.058017 2.765958 2.867527 3.413030 2.202510 2.829153 1.104942 3.512608 4.709339 5.448986 5.575906 7.504110 6.838838 6.942488 9.020429 3.808726 2.603048 3.334585 0.000000 3.469512 3.269799 4.107591 2.854230 4.049444 2.206078 3.541164 1.105153 2.785542 5.143948 6.080538 5.717238 7.821675 7.369628 7.079092 9.307078 4.350366 3.809574 2.771064 1.790276 0.000000 4.271720 4.557481 4.282540 3.500443 2.673055 2.166441 2.780352 1.103777 2.782683 6.013207 6.642685 6.886244 8.725439 8.009532 8.213326 10.217608 3.790741 3.135068 3.852457 1.789879 1.798342 0.000000 4.477655 5.358987 5.107356 2.595396 3.408058 2.202664 2.811874 3.509705 1.105156 5.194268 5.452569 5.993451 7.139791 6.459289 6.918488 8.406219 2.560323 3.791972 2.713933 4.371282 3.789564 3.809180 0.000000 4.409858 4.738061 5.286058 2.746997 4.012703 2.211969 3.526868 2.762263 1.106598 5.472476 6.140537 6.029597 7.690933 7.230396 7.139372 9.037571 3.784488 4.355396 2.409767 3.787240 2.547501 3.096675 1.799458 0.000000 5.034249 5.692086 5.390731 3.377400 2.610752 2.158905 2.727856 2.792150 1.103798 6.247349 6.636020 7.103701 8.546174 7.814862 8.213413 9.906663 3.067817 3.746959 3.575771 3.803199 3.160121 2.578572 1.798333 1.791957 0.000000 5.626774 6.741677 5.212787 4.385542 1.018981 3.175361 2.132556 3.893642 3.248394 6.771081 6.699232 7.972977 8.976975 7.896387 8.992935 10.295959 2.349749 2.924527 5.117001 4.382784 4.818301 3.478037 3.399912 4.291252 2.687552 0.000000 5.202052 6.189049 4.445811 4.474888 1.018876 3.221454 2.127513 3.368519 3.922611 6.620032 6.661718 7.855676 9.065593 7.979417 8.992203 10.464981 2.900686 2.319836 5.299327 3.483125 4.430762 2.872290 4.400603 4.848118 3.484048 1.707263 0.000000 2.956081 4.463949 2.828677 3.438151 5.488836 4.451678 4.117508 5.444737 5.474277 2.176579 1.094313 3.455195 3.467179 2.192420 3.929650 4.741865 3.679171 3.643261 4.146834 5.160445 5.999976 6.262495 5.200018 6.067665 6.263436 5.936263 5.870591 0.000000 2.923926 2.537040 4.318589 3.917086 7.581846 5.295850 6.196626 5.600890 6.069527 2.170332 3.453014 1.095080 3.469122 3.928639 2.200266 4.753425 6.237483 5.949146 3.563809 5.386641 5.331269 6.704361 6.159772 5.869782 7.107621 8.249159 8.053145 4.342231 0.000000 5.011518 6.212821 5.197575 5.473021 7.838041 6.700941 6.483096 7.783062 7.456706 3.406127 2.169699 3.930435 2.181110 1.096305 3.438021 2.750664 5.840996 6.131720 5.885053 7.560105 8.185670 8.657770 6.950618 7.923457 8.338002 8.137843 8.292225 2.522057 5.024878 0.000000 4.999007 5.017899 6.145136 5.789080 9.427985 7.293190 7.971868 7.898838 7.905934 3.406234 3.931450 2.171957 2.178605 3.438877 1.095854 2.761089 7.716169 7.733839 5.491618 7.723506 7.714093 8.988428 7.695446 7.774175 8.991866 9.955671 9.963606 5.025450 2.531477 4.345184 0.000000 6.664868 7.308024 7.160620 7.479198 10.446889 8.903305 9.014720 9.775686 9.640939 4.817845 4.256406 4.440673 2.174353 2.949789 3.204812 1.106745 8.502940 8.619484 7.587211 9.479990 9.931703 10.781077 9.209394 9.852312 10.641312 10.844459 10.894833 5.054267 5.328095 2.955742 3.397307 0.000000 6.695608 7.119707 7.562834 7.289926 10.626237 8.788239 9.172213 9.661880 9.316933 4.840770 4.643373 4.081650 2.181078 3.465550 2.672759 1.103048 8.666706 8.943348 7.156491 9.513207 9.641574 10.703643 8.864904 9.349659 10.379186 11.004354 11.191834 5.615901 4.793695 3.809932 2.426205 1.782851 0.000000 6.697243 7.503872 7.342502 7.056111 9.989113 8.465609 8.588712 9.542872 8.952332 4.835813 4.160421 4.564845 2.179324 2.797163 3.360510 1.105037 7.918844 8.397151 7.107967 9.440336 9.697543 10.505628 8.355519 9.168732 9.948589 10.245632 10.569664 4.909400 5.510263 2.664487 3.645488 1.778791 1.786561 0.000000 0.9547747 0.2294169 0.2152279 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= 201 201 201 201 201 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 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 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 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= 9316 NPrTT= 46142 LenC2= 8271 LenP2D= 26137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.44D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1086.11937087690 -1086.12861090757 -0.009240030664 -1086.56914627618 -0.440535368612 -1086.65593351394 -0.086787237767 -1086.75695053943 -0.101017025484 -1086.76001609373 -0.003065554307 -1086.76033513094 -0.000319037203 -1086.76064728207 -0.000312151129 -1086.76065347711 -0.000006195048 -1086.76055447473 0.000099002385 -1086.76055423030 0.000000244434 -1086.76055481126 -0.000000580965 -1086.76055490688 -0.000000095615 -1086.76055491863 -0.000000011750 -1086.76055491876 -0.000000000135 -1086.76055491884 -0.000000000080 -1086.76055491885 -0.000000000011 -1086.76055491886 -0.000000000008 -1086.76055492 18 1.083995040891e+03 -5.179452008152e+03 1.694437063050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24517541e+00 1.00536878e-02 -1.37820765e+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 16 8 8 7 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 0.023376019 -0.041073710 -0.105611480 0.010331709 -0.116562701 0.140512372 -0.067784038 0.158753409 0.027328375 -0.026638795 -0.015707120 -0.040656866 0.008146598 -0.003168823 0.000462140 0.006094654 0.010332005 -0.000796115 -0.002186387 0.002362701 -0.005151891 -0.008857424 0.003398782 0.006724998 -0.002608521 0.002429481 -0.004919266 0.057536226 0.004745176 -0.022846767 -0.011956736 0.010052363 -0.005580311 -0.005936490 -0.012832958 0.014253874 0.005919353 -0.002038140 -0.002522506 -0.001309829 0.000930178 0.000337276 0.001588865 0.001460094 -0.001307681 0.012786230 0.001376582 -0.005056318 -0.002927871 -0.002960929 0.002163276 -0.002143238 -0.004975746 -0.001061921 0.006753091 0.002092707 0.005325189 0.002985110 0.001931230 0.000712848 0.002607112 -0.005667719 0.000761049 -0.006637666 -0.000129910 -0.002991476 0.006114483 0.000159408 -0.004355364 0.001012947 -0.007626507 0.005795588 -0.000250538 0.003291804 0.002022860 -0.001263881 0.008353697 -0.011130449 -0.008083462 -0.001669977 0.010489986 -0.001771948 -0.000102230 0.000315672 -0.001991679 0.001353562 -0.000873409 0.001030470 0.002808880 -0.003779907 0.003588676 -0.002691804 0.001228996 0.002546799 0.002621277 0.001629457 0.001135423 -0.003196444 0.001587682 -0.001205262 0.001951380 -0.003009913 0.158753409 0.029046980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1086.83491130212 -1086.83491776603 -0.000006463906 -1086.83491735305 0.000000412979 -1086.83491779677 -0.000000443724 -1086.83491780063 -0.000000003857 -1086.83491780215 -0.000000001522 -1086.83491780248 -0.000000000331 -1086.83491780250 -0.000000000016 -1086.83491780252 -0.000000000023 -1086.83491780 9 1.082307525279e+03 -5.077230262644e+03 1.644860313827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.291933 -18.757693 -18.756675 -14.028474 -13.970242 -9.955615 -9.944748 -9.939596 -9.933680 -9.932709 -9.926155 -9.926112 -9.911084 -9.907457 -9.887725 -9.873270 -7.882843 -5.902605 -5.901243 -5.899933 -0.965561 -0.870807 -0.830988 -0.806036 -0.789524 -0.731711 -0.699756 -0.696278 -0.653850 -0.618939 -0.604151 -0.597724 -0.573305 -0.538607 -0.499771 -0.485489 -0.450422 -0.446504 -0.438161 -0.429004 -0.423570 -0.404606 -0.398409 -0.391266 -0.389916 -0.389144 -0.369860 -0.367432 -0.356112 -0.344131 -0.337213 -0.334461 -0.331448 -0.321270 -0.311852 -0.299682 -0.294711 -0.256390 -0.248104 -0.245134 -0.240013 -0.233445 -0.229781 -0.212910 -0.173506 -0.083555 -0.071489 -0.059613 -0.011628 0.000738 0.019078 0.059297 0.064917 0.078302 0.084441 0.099346 0.114772 0.116852 0.122090 0.127802 0.134459 0.135484 0.138104 0.139360 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22.638670 22.643761 22.654126 22.682340 22.762051 31.446598 31.491284 41.437919 41.456556 191.638735 121.098226 29.118959 29.118949 22.047484 22.050355 15.953270 15.961434 15.956790 15.954649 15.954611 15.954725 15.955327 15.958855 15.955965 15.955915 15.955940 18.407488 17.469912 17.475429 17.476818 2.558169 2.846128 1.833694 1.525818 1.843890 1.681456 1.622648 1.693627 1.740973 1.381979 2.071942 1.559469 1.463281 1.583149 1.553505 1.494838 1.314106 1.533278 1.390236 1.324361 1.584258 1.497198 1.178783 1.696838 1.327550 1.341077 1.307624 1.388053 1.196018 1.182614 1.321659 1.281927 1.284427 1.356697 1.125364 1.253664 1.311335 1.854113 1.300041 1.339291 2.053863 2.231577 2.273118 2.002839 1.666189 3.055682 1.981027 1.390274 2.701461 2.724469 2.848735 1.319674 1.196878 1.693883 1.157162 1.209196 1.168905 1.203197 1.153710 1.344458 1.171550 1.244311 1.227030 1.221352 1.319756 1.416101 1.207494 1.346300 1.126213 1.012886 0.965530 1.040578 1.021865 1.248685 1.241643 1.425638 1.446525 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1.082307525279D+03 PT7410.500S 2018-03-25T15:01:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O N 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 1.077656 -0.559339 -0.568290 -0.687613 -0.564454 0.396322 -0.476073 -0.750684 -0.770560 -0.055836 -0.194420 -0.283224 0.486163 -0.386400 -0.375005 -0.816238 0.214156 0.261733 0.333911 0.260816 0.239422 0.218122 0.221799 0.215743 0.274580 0.269594 0.264376 0.262207 0.286512 0.247888 0.249309 0.244986 0.231720 0.231122 0.00000 -9.95561 -9.94475 -9.93960 -9.93368 -9.93271 -9.92615 -9.92611 -9.91108 -9.90746 -9.88773 -9.87327 -7.88284 -5.90261 -5.90124 -5.89993 -0.96556 -0.87081 -0.83099 -0.80604 -0.78952 -0.73171 -0.69976 -0.69628 -0.65385 -0.61894 -0.60415 -0.59772 -0.57330 -0.53861 -0.49977 -0.48549 -0.45042 -0.44650 -0.43816 -0.42900 -0.42357 -0.40461 -0.39841 -0.39127 -0.38992 -0.38914 -0.36986 -0.36743 -0.35611 -0.34413 -0.33721 -0.33446 -0.33145 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.29193 -18.75769 -18.75668 -14.02847 -13.97024 -9.95561 -9.94475 -9.93960 -9.93368 -9.93271 -9.92615 -9.92611 -9.91108 -9.90746 -9.88773 -9.87327 -7.88284 -5.90261 -5.90124 -5.89993 -0.96556 -0.87081 -0.83099 -0.80604 -0.78952 -0.73171 -0.69976 -0.69628 -0.65385 -0.61894 -0.60415 -0.59772 -0.57330 -0.53861 -0.49977 -0.48549 -0.45042 -0.44650 -0.43816 -0.42900 -0.42357 -0.40461 -0.39841 -0.39127 -0.38992 -0.38914 -0.36986 -0.36743 -0.35611 -0.34413 -0.33721 -0.33446 -0.33145 -0.32127 -0.31185 -0.29968 -0.29471 -0.25639 -0.24810 -0.24513 -0.24001 -0.23344 -0.22978 -0.21291 -0.17351 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74106 1.22733 0.97836 1.00460 1.14356 0.60599 1.79767 1.79658 1.79576 0.20966 0.20845 0.20945 0.70127 0.70086 0.68133 0.53784 0.32268 0.43764 1.13286 0.85891 0.97876 1.01197 1.23559 1.05214 0.97290 0.50539 0.42434 0.36203 1.13285 0.85892 0.97702 1.02068 1.19573 0.84408 1.22577 0.48560 0.30345 0.49939 1.15988 0.83033 0.86433 0.91485 0.96050 0.96291 0.96299 0.24703 0.21780 0.40537 1.15918 0.83141 0.81843 0.74052 0.96593 1.15677 0.98575 0.24217 0.49995 0.21115 1.17454 0.81397 0.74439 0.45443 0.72291 0.89555 0.88302 -0.05452 0.04586 0.00491 1.17434 0.81422 0.72986 0.63618 0.79291 0.88706 0.94288 0.06588 0.14851 0.27161 1.17423 0.81430 0.72322 0.70426 0.92145 0.92281 0.87136 0.20765 0.22304 0.14523 1.17425 0.81425 0.72464 0.70880 0.93061 0.88384 0.89273 0.25030 0.17706 0.17744 1.17445 0.81390 0.75065 0.56518 0.79186 0.90968 0.86975 -0.05355 0.09054 0.10323 1.17439 0.81405 0.75704 0.53038 0.92767 0.86904 0.81464 0.08636 0.14797 0.10825 1.17439 0.81404 0.75531 0.54546 0.89794 0.86979 0.84512 -0.02351 0.18018 0.20837 1.17446 0.81405 0.76276 0.38644 0.89676 0.84977 0.81303 -0.11422 -0.06801 0.03229 1.17440 0.81406 0.75303 0.55127 0.89800 0.87134 0.84086 0.02926 0.17903 0.22942 1.17440 0.81406 0.75362 0.54926 0.90876 0.87003 0.82908 0.14996 0.17651 0.16242 1.17419 0.81433 0.72337 0.73373 0.87477 0.93534 0.92427 0.15036 0.24750 0.22227 0.51388 0.26870 0.51027 0.21149 0.49408 0.20753 0.50870 0.24739 0.50949 0.27786 0.50655 0.25291 0.50922 0.26441 0.51042 0.27932 0.50480 0.24279 0.50239 0.22014 0.50113 0.21248 0.50861 0.21791 0.50621 0.20380 0.51432 0.24439 0.51476 0.24179 0.50592 0.25257 0.51054 0.26105 0.50784 0.25981 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 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 0.899907 -0.534881 -0.543488 -0.526004 -0.611260 0.314932 -0.463460 -0.707554 -0.733927 -0.015680 -0.229783 -0.267098 0.452668 -0.340663 -0.388085 -0.800139 0.217420 0.278238 0.298393 0.243910 0.212648 0.240544 0.226370 0.210262 0.252414 0.277470 0.286389 0.273482 0.289985 0.241287 0.243448 0.241501 0.228410 0.232345 0.00000 8.88730836e-01 -2.70396269e-01 -1.90563706e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2589 -0.6873 -4.8436 5.3885 -79.9621 -101.5658 -114.1640 -2.7934 4.1142 -3.7402 18.6018 -3.0018 -15.6000 -2.7934 4.1142 -3.7402 70.2935 66.1926 -100.5218 5.6473 41.8130 -47.2141 6.1635 37.5594 -28.8885 -6.9822 -5000.0821 -715.2893 -996.1264 -275.9549 14.7926 -103.1748 70.0770 36.9956 104.9554 -961.7000 -1017.3950 -297.7965 -33.3948 10.6089 -46.1231 0 -1086.8349178 3.348E-9 1.127E-5 13.8300108,-2.2317642,-11.5982466,-2.0768302,3.0587766,-2.7807771 C01 [X(C11H18N2O2S1)] 0.8887308 -0.2703963 -1.9056371 @ -0.000022460 -0.000041969 0.000029791 -0.000000278 0.000021537 -0.000022723 -0.000004640 0.000006002 -0.000000182 0.000052303 0.000014268 -0.000000836 -0.000007123 0.000005912 -0.000017465 -0.000054375 -0.000004990 -0.000000134 0.000011693 0.000002583 0.000005401 0.000011879 -0.000000520 -0.000004131 0.000008343 0.000001392 0.000002162 0.000024306 -0.000001197 -0.000004629 0.000002212 0.000001096 0.000000903 -0.000007609 -0.000000122 0.000000005 0.000005147 -0.000006728 0.000009414 -0.000000546 0.000002221 0.000005251 0.000002343 0.000003387 0.000000796 -0.000007086 -0.000013645 -0.000006224 -0.000008055 0.000001969 0.000006756 0.000004177 -0.000003481 -0.000001661 -0.000009173 -0.000005415 -0.000002786 -0.000003198 -0.000001916 -0.000001968 -0.000002077 -0.000000716 -0.000003677 -0.000000266 0.000001877 -0.000004263 -0.000001051 0.000002471 -0.000003156 -0.000000675 0.000000974 -0.000004327 -0.000000063 0.000004022 -0.000003702 0.000002270 0.000003681 0.000012612 0.000002639 -0.000003117 -0.000006049 0.000001053 0.000000693 0.000002028 -0.000001017 -0.000002402 -0.000000503 -0.000000996 0.000000524 -0.000000660 -0.000001394 -0.000003255 -0.000002963 -0.000001908 0.000006041 0.000007830 0.000000013 0.000005056 0.000002474 0.000005613 0.000003769 0.000006615 224.1948999999999 AuxInfo=1/0/N:16,8,9,14,15,11,12,7,13,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:34SO1O1NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s6;s6;s1;s10;s10;;s11s13;s12s13;s13;s7;s7;s4;s8;s8;s8;s9;s9;s9;s5;s5;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000278337 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1948999999999 0 1 AuxInfo=1/0/N:16,8,9,14,15,11,12,7,13,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:34SO1O1NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s6;s6;s1;s10;s10;;s11s13;s12s13;s13;s7;s7;s4;s8;s8;s8;s9;s9;s9;s5;s5;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3495.inp" -scrdir="/scratch/" chk=000278337-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 000278337 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 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000186 0.000047 0.076166 0.029487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.360496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.2275266656 204 468 204 65 65 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 0 224.1948999999999 AuxInfo=1/0/N:16,8,9,14,15,11,12,7,13,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:34SO1O1NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s6;s6;s1;s10;s10;;s11s13;s12s13;s13;s7;s7;s4;s8;s8;s8;s9;s9;s9;s5;s5;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635918 0.000000 1.629802 2.835027 0.000000 1.890575 2.919734 2.842535 0.000000 4.852378 5.898156 4.371134 3.808468 0.000000 2.912005 3.751319 3.282913 1.517139 2.526392 0.000000 3.505379 4.719697 3.178963 2.482889 1.469049 1.567298 0.000000 3.229969 3.491015 3.480582 2.572640 3.042046 1.546349 2.569124 0.000000 4.184960 4.859876 4.783096 2.415305 3.016950 1.549068 2.546495 2.541078 0.000000 1.886194 2.831860 2.863481 2.885362 6.167687 4.288709 4.708366 4.978140 5.268068 0.000000 2.841997 4.113754 3.209572 3.506261 6.220188 4.780864 4.780733 5.711211 5.725883 1.404598 0.000000 2.827163 3.045492 4.049726 3.782242 7.367843 5.249169 5.922769 5.799099 6.057581 1.402221 2.471659 0.000000 4.686887 5.382011 5.431631 5.361963 8.550326 6.822809 7.092398 7.707574 7.521762 2.801007 2.468221 2.467257 0.000000 4.150768 5.226050 4.576751 4.740160 7.504279 6.077835 6.080212 7.066763 6.870040 2.409457 1.410622 2.834133 1.422235 0.000000 4.143931 4.447306 5.197229 4.947903 8.472121 6.451137 7.006494 7.140124 7.147777 2.410887 2.835605 1.414029 1.418619 2.444440 0.000000 6.204537 6.847150 6.895313 6.814058 9.934209 8.271860 8.492474 9.207107 8.880882 4.318825 3.854614 3.859638 1.517906 2.550912 2.555318 0.000000 3.792564 5.186849 3.589092 2.598966 2.140468 2.167748 1.108686 3.500884 2.753586 4.567310 4.388467 5.805585 6.634615 5.556786 6.722366 7.946833 0.000000 3.088418 4.373258 2.310085 2.720803 2.128792 2.175524 1.104999 2.794514 3.489381 4.349582 4.380451 5.639771 6.795373 5.732848 6.736496 8.214716 1.779348 0.000000 2.335095 2.833687 3.640192 1.042617 4.588651 2.114532 3.390050 2.894318 2.513686 3.112145 3.970798 3.634353 5.418124 5.053336 4.798606 6.830862 3.496040 3.720985 0.000000 2.840757 3.058017 2.765958 2.867526 3.413029 2.202510 2.829153 1.104941 3.512608 4.709339 5.448986 5.575905 7.504110 6.838838 6.942488 9.020429 3.808725 2.603049 3.334585 0.000000 3.469512 3.269799 4.107591 2.854229 4.049444 2.206078 3.541164 1.105153 2.785543 5.143948 6.080539 5.717238 7.821675 7.369628 7.079092 9.307077 4.350366 3.809574 2.771064 1.790276 0.000000 4.271721 4.557482 4.282540 3.500443 2.673054 2.166442 2.780352 1.103777 2.782683 6.013207 6.642685 6.886244 8.725440 8.009533 8.213326 10.217608 3.790741 3.135068 3.852457 1.789879 1.798343 0.000000 4.477656 5.358987 5.107355 2.595396 3.408057 2.202664 2.811873 3.509705 1.105155 5.194268 5.452569 5.993451 7.139792 6.459289 6.918488 8.406219 2.560322 3.791971 2.713933 4.371281 3.789564 3.809180 0.000000 4.409859 4.738060 5.286057 2.746996 4.012703 2.211969 3.526868 2.762263 1.106599 5.472475 6.140537 6.029596 7.690933 7.230396 7.139372 9.037570 3.784487 4.355396 2.409767 3.787240 2.547502 3.096675 1.799458 0.000000 5.034250 5.692086 5.390730 3.377399 2.610752 2.158905 2.727856 2.792150 1.103798 6.247348 6.636020 7.103700 8.546174 7.814862 8.213412 9.906662 3.067817 3.746959 3.575771 3.803199 3.160122 2.578572 1.798332 1.791956 0.000000 5.626774 6.741677 5.212787 4.385542 1.018981 3.175361 2.132556 3.893643 3.248395 6.771081 6.699232 7.972976 8.976976 7.896388 8.992935 10.295959 2.349749 2.924527 5.117001 4.382784 4.818301 3.478037 3.399912 4.291252 2.687553 0.000000 5.202053 6.189049 4.445811 4.474888 1.018876 3.221455 2.127514 3.368519 3.922612 6.620032 6.661718 7.855675 9.065594 7.979418 8.992203 10.464981 2.900687 2.319837 5.299328 3.483125 4.430763 2.872290 4.400603 4.848118 3.484048 1.707263 0.000000 2.956081 4.463950 2.828677 3.438152 5.488837 4.451678 4.117508 5.444737 5.474277 2.176579 1.094313 3.455194 3.467179 2.192421 3.929649 4.741864 3.679170 3.643261 4.146834 5.160445 5.999977 6.262495 5.200018 6.067665 6.263436 5.936263 5.870591 0.000000 2.923926 2.537041 4.318588 3.917086 7.581846 5.295851 6.196626 5.600890 6.069528 2.170332 3.453014 1.095080 3.469122 3.928639 2.200265 4.753425 6.237482 5.949145 3.563810 5.386641 5.331269 6.704362 6.159773 5.869782 7.107621 8.249159 8.053146 4.342231 0.000000 5.011518 6.212821 5.197575 5.473021 7.838042 6.700941 6.483096 7.783062 7.456705 3.406127 2.169699 3.930435 2.181110 1.096305 3.438021 2.750663 5.840995 6.131720 5.885053 7.560105 8.185671 8.657771 6.950618 7.923457 8.338002 8.137844 8.292225 2.522057 5.024878 0.000000 4.999007 5.017899 6.145136 5.789080 9.427986 7.293191 7.971868 7.898838 7.905934 3.406234 3.931451 2.171958 2.178605 3.438877 1.095855 2.761089 7.716168 7.733838 5.491618 7.723506 7.714093 8.988428 7.695446 7.774175 8.991866 9.955672 9.963607 5.025450 2.531477 4.345184 0.000000 6.664868 7.308024 7.160621 7.479198 10.446889 8.903306 9.014720 9.775686 9.640940 4.817845 4.256406 4.440673 2.174353 2.949789 3.204812 1.106745 8.502940 8.619484 7.587212 9.479991 9.931704 10.781078 9.209395 9.852312 10.641312 10.844460 10.894833 5.054267 5.328095 2.955742 3.397307 0.000000 6.695608 7.119708 7.562834 7.289927 10.626238 8.788239 9.172213 9.661880 9.316934 4.840770 4.643373 4.081650 2.181078 3.465550 2.672759 1.103048 8.666706 8.943347 7.156492 9.513208 9.641574 10.703644 8.864905 9.349660 10.379186 11.004355 11.191834 5.615901 4.793695 3.809932 2.426205 1.782851 0.000000 6.697243 7.503872 7.342502 7.056111 9.989113 8.465608 8.588712 9.542872 8.952332 4.835813 4.160421 4.564845 2.179324 2.797162 3.360510 1.105037 7.918843 8.397150 7.107967 9.440336 9.697543 10.505628 8.355519 9.168732 9.948589 10.245631 10.569664 4.909399 5.510263 2.664486 3.645488 1.778791 1.786562 0.000000 C11H18N2O2S 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 0 224.1948999999999 AuxInfo=1/0/N:16,8,9,14,15,11,12,7,13,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:34SO1O1NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s6;s6;s1;s10;s10;;s11s13;s12s13;s13;s7;s7;s4;s8;s8;s8;s9;s9;s9;s5;s5;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9547748 0.2294169 0.2152279 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= 9316 NPrTT= 46142 LenC2= 8271 LenP2D= 26137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.44D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 198 198 198 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1086.14449921287 -1085.49484363721 0.649655575663 -1086.33791601196 -0.843072374747 -1086.59880072019 -0.260884708231 -1086.76397222893 -0.165171508742 -1086.82894785093 -0.064975622002 -1086.83322483315 -0.004276982218 -1086.83473210367 -0.001507270523 -1086.83493882317 -0.000206719500 -1086.83497655060 -0.000037727425 -1086.83498510226 -0.000008551664 -1086.83498648236 -0.000001380095 -1086.83490748757 0.000078994791 -1086.83490760774 -0.000000120171 -1086.83490750685 0.000000100887 -1086.83490779913 -0.000000292273 -1086.83490782385 -0.000000024725 -1086.83490782455 -0.000000000698 -1086.83490782480 -0.000000000256 -1086.83490782485 -0.000000000046 -1086.83490782487 -0.000000000018 -1086.83490782 21 1.082307489498e+03 -5.077230249633e+03 1.644860325645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942010. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.04D-15 1.00D-09 XBig12= 3.34D+02 7.17D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.04D-15 1.00D-09 XBig12= 2.05D+02 2.77D+00. 102 vectors produced by pass 2 Test12= 9.04D-15 1.00D-09 XBig12= 5.43D-01 1.45D-01. 102 vectors produced by pass 3 Test12= 9.04D-15 1.00D-09 XBig12= 2.02D-04 1.21D-03. 62 vectors produced by pass 4 Test12= 9.04D-15 1.00D-09 XBig12= 1.32D-08 8.24D-06. 6 vectors produced by pass 5 Test12= 9.04D-15 1.00D-09 XBig12= 7.81D-13 6.84D-08. 3 vectors produced by pass 6 Test12= 9.04D-15 1.00D-09 XBig12= 3.52D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 479 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.301 -4.232 152.640 6.796 10.524 124.677 347.032 4.786 342.553 27.786 40.484 262.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2030.700S 2018-03-25T15:09:41.000+02:00 -88.29193 -18.75769 -18.75666 -14.02849 -13.97024 -9.95561 -9.94475 -9.93960 -9.93368 -9.93271 -9.92616 -9.92612 -9.91108 -9.90745 -9.88773 -9.87328 -7.88284 -5.90260 -5.90124 -5.89993 -0.96556 -0.87080 -0.83099 -0.80604 -0.78952 -0.73171 -0.69975 -0.69628 -0.65385 -0.61894 -0.60415 -0.59773 -0.57330 -0.53861 -0.49977 -0.48549 -0.45042 -0.44651 -0.43816 -0.42900 -0.42357 -0.40461 -0.39840 -0.39127 -0.38992 -0.38914 -0.36986 -0.36743 -0.35611 -0.34413 -0.33721 -0.33446 -0.33145 -0.32127 -0.31185 -0.29968 -0.29471 -0.25639 -0.24810 -0.24514 -0.24002 -0.23344 -0.22978 -0.21291 -0.17351 -0.08355 -0.07149 -0.05962 -0.01162 0.00075 0.01908 0.05927 0.06491 0.07830 0.08444 0.09935 0.11477 0.11685 0.12209 0.12780 0.13445 0.13548 0.13810 0.13936 0.14963 0.15681 0.16406 0.16851 0.17008 0.17899 0.18342 0.19005 0.19410 0.20799 0.21622 0.21838 0.23414 0.23541 0.25147 0.25972 0.27018 0.27682 0.28478 0.29411 0.30140 0.30447 0.31802 0.32033 0.32842 0.33612 0.33908 0.35360 0.35882 0.36345 0.36629 0.37909 0.38725 0.39037 0.39517 0.40384 0.41161 0.41308 0.41470 0.41998 0.47062 0.47733 0.48634 0.49455 0.50031 0.51123 0.51717 0.52912 0.57469 0.59498 0.60446 0.60768 0.61704 0.63273 0.64375 0.65204 0.68631 0.71528 0.72175 0.73203 0.73443 0.74521 0.79445 0.81282 0.82889 0.84280 0.86396 0.87695 0.87994 0.92426 0.93375 0.94442 0.95193 0.96025 0.97687 0.97975 0.99145 1.01265 1.02325 1.02812 1.05535 1.05636 1.07431 1.08860 1.12397 1.15854 1.16646 1.18714 1.20170 1.22480 1.23510 1.25758 1.25895 1.29025 1.33620 1.35761 1.42939 1.44855 1.46603 1.58931 5.07552 5.13206 5.21771 7.39519 22.27749 22.49651 22.51602 22.55404 22.59757 22.63638 22.63867 22.64376 22.65412 22.68234 22.76205 31.44659 31.49128 41.43792 41.45656 191.63874 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 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 0.900171 -0.534962 -0.543544 -0.526065 -0.611292 0.314858 -0.463492 -0.707652 -0.733845 -0.015662 -0.229990 -0.266952 0.452678 -0.340666 -0.388101 -0.800118 0.217454 0.278258 0.298417 0.243903 0.212692 0.240572 0.226369 0.210260 0.252409 0.277466 0.286378 0.273554 0.289948 0.241277 0.243437 0.241492 0.228410 0.232339 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 S O O N N C C C C C C C C C C C 0.900171 -0.534962 -0.543544 -0.227648 -0.047448 0.314858 0.032220 -0.010486 -0.044808 -0.015662 0.043564 0.022996 0.452678 -0.099389 -0.144664 -0.097878 0.00000 8.64250592e-01 -1.55900593e+00 1.14718874e+00 2.31300868e+02 -4.23192756e+00 1.52639995e+02 6.79573372e+00 1.05244499e+01 1.24676913e+02 -12.4800 -6.3000 0.0006 0.0013 0.0023 7.8589 15.9834 24.3371 33.1320 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 15.8179 24.0833 33.0928 43.7614 80.0687 100.1239 120.5926 130.7126 144.4560 169.4255 193.8513 221.2590 229.1224 240.8940 256.0518 273.6580 285.3976 311.0245 333.6847 353.5267 376.9500 390.5972 402.7036 407.4430 447.1113 485.7529 500.9419 524.5890 557.7180 595.8330 622.6494 709.2246 736.2749 774.2898 794.0037 815.4124 826.2390 850.6406 855.1894 879.7045 929.3405 932.0967 960.7039 967.2250 982.4994 987.9219 990.2388 998.0006 1049.4028 1055.0365 1080.8966 1104.6542 1117.4850 1161.7228 1183.6129 1204.2413 1218.7371 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