Gaussian 09 GINC-KIMIK2065 CBGUSER 000268939 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.23429999999985 0 1 AuxInfo=1/0/N:18,19,10,11,12,13,15,16,7,17,8,9,14,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,10.3,11.3,13.3,15.1,16.1,18.1/rA:34SO1NN1N1CCC3CC3C3C3C3C3C2C2C3CCHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s8;s8;s10;s11;s1s12s13;s4s9;s5s9;s2s3;s17;s1;s6;s7;s7;s9;s10;s11;s3;s12;s13;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2372.inp" -scrdir="/scratch/" chk=000268939.chk nprocshared=4 mem=3GB #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 000268939 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 14 14 14 12 12 12 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 31.9720718 15.9949146 14.0030740 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 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 17 18 18 18 19 19 19 14 19 17 7 17 26 15 16 7 8 9 20 21 22 10 11 15 16 23 12 24 13 25 14 27 14 28 18 29 30 31 32 33 34 1.7555 1.8032 1.2173 1.4757 1.4069 1.0153 1.1537 1.1537 1.5511 1.5119 1.5599 1.1246 1.111 1.121 1.4017 1.4051 1.4665 1.4654 1.1346 1.3989 1.0909 1.3948 1.0889 1.3949 1.0894 1.4016 1.0916 1.5012 1.1035 1.0985 1.0975 1.0955 1.0966 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 17 7 7 7 8 8 9 3 3 3 6 6 21 6 6 10 6 6 6 15 15 16 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 2 2 3 17 17 17 29 29 30 1 1 1 32 32 33 1 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 17 26 26 8 9 20 9 20 20 6 21 22 21 22 22 10 11 11 15 16 23 16 23 23 12 24 24 13 25 25 14 27 27 14 28 28 12 13 13 3 18 18 29 30 31 30 31 31 32 33 34 33 34 34 105.7805 120.1004 116.1875 121.3138 111.8623 110.7229 107.0612 109.3962 109.6212 108.078 111.4375 108.803 108.6069 111.2572 109.4176 107.1911 119.466 121.0947 119.4393 110.1901 111.8023 108.942 109.3487 108.1864 108.2817 120.4472 120.2396 119.3127 120.3983 120.2683 119.333 119.4864 119.2061 121.3075 119.4911 119.7952 120.7126 123.8689 115.3735 120.7372 120.5668 124.5829 114.8134 109.7877 112.4411 112.5325 106.8329 107.0006 107.9439 112.3793 112.3427 107.1569 109.1209 107.9151 107.7082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 A58 A59 4 5 4 5 15 16 15 16 9 9 9 9 1 2 1 2 -1 -1 -2 -2 179.3168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5703 180.2039 179.2251 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 19 19 14 14 14 17 17 17 26 26 26 7 7 26 26 8 8 8 9 9 9 20 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 6 6 11 11 6 6 10 10 8 8 24 24 8 8 25 25 10 10 27 27 11 11 28 28 2 2 2 3 3 3 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 19 19 19 7 7 7 7 7 7 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 12 13 32 33 34 6 21 22 6 21 22 2 18 2 18 3 21 22 3 21 22 3 21 22 10 11 10 11 10 11 15 16 23 15 16 23 15 16 23 12 24 12 24 13 25 13 25 14 27 14 27 14 28 14 28 1 13 1 13 1 12 1 12 29 30 31 29 30 31 -18.3477 163.2857 69.924 -53.5958 -171.6989 88.7332 -148.2317 -31.8676 -73.9236 49.1115 165.4757 6.0871 -176.0225 167.8405 -14.269 53.0252 -68.596 173.1492 175.3273 53.7061 -64.5488 -67.0817 171.2971 53.0422 -127.5248 52.4415 109.4179 -70.6158 -8.9271 171.0392 175.8964 54.073 -65.5626 -60.3727 177.8039 58.1683 58.9297 -62.8937 177.4707 179.7764 -0.4872 -0.1904 179.5459 -179.9543 0.2844 0.012 -179.7493 0.1858 -179.8648 -179.553 0.3964 0.168 -179.4497 179.9315 0.3138 -178.2857 -0.0028 1.766 -179.9511 178.2487 -0.1734 -2.1372 179.4407 2.1555 120.9429 -116.9011 -175.6382 -56.8508 65.3051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 204 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= 11026 NPrTT= 55721 LenC2= 9690 LenP2D= 31077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.89D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00104 0.00244 0.00253 0.00440 0.00511 0.00864 0.01196 0.01458 0.01892 0.01971 0.02053 0.02081 0.02094 0.02111 0.02133 0.02231 0.02324 0.03452 0.04001 0.04506 0.04991 0.05398 0.05476 0.05884 0.06238 0.06699 0.07330 0.07686 0.07762 0.08213 0.08574 0.09151 0.09743 0.10621 0.12439 0.12900 0.15034 0.15791 0.15935 0.15995 0.16005 0.16012 0.16059 0.16094 0.16188 0.16362 0.16474 0.16878 0.19083 0.21258 0.21956 0.22303 0.22573 0.22952 0.23852 0.24425 0.24977 0.25084 0.25238 0.25961 0.26133 0.27315 0.27597 0.28058 0.30247 0.30984 0.31444 0.31628 0.31903 0.32468 0.32900 0.33476 0.33669 0.33803 0.34010 0.34093 0.34222 0.34634 0.34731 0.34971 0.35456 0.35854 0.36380 0.36603 0.41598 0.41953 0.44992 0.45174 0.45506 0.45933 0.46056 0.48482 0.89644 1.17951 1.32036 RFO step: Lambda=-2.62509660D-08. 1 2 0.00055510 0.00000018 0.00000021 0.00000019 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 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 3.45795 3.54567 2.39758 2.77057 2.62635 1.92812 2.25172 2.25224 2.94814 2.88397 2.99326 2.08788 2.08973 2.08604 2.67211 2.68622 2.80018 2.80143 2.09829 2.66950 2.07218 2.65906 2.07533 2.67310 2.06736 2.68461 2.07086 2.88109 2.08589 2.08572 2.08492 2.08078 2.08054 2.08001 1.79021 2.11140 2.07584 2.08871 1.96652 1.91835 1.86629 1.92014 1.91390 1.87578 1.95190 1.89687 1.87984 1.93434 1.90265 1.89672 2.10542 2.11898 2.05877 1.93574 1.97523 1.88337 1.92029 1.87305 1.87181 2.11965 2.08461 2.07891 2.11511 2.10421 2.06387 2.09509 2.07618 2.11190 2.09845 2.09252 2.09220 2.17131 2.03258 2.07930 2.11895 2.14307 2.02109 1.90128 1.98257 1.90570 1.89846 1.86969 1.90285 1.93443 1.93142 1.83642 1.93749 1.91043 1.91089 3.12536 3.14389 3.13290 3.12191 -0.03768 3.10483 1.09603 -1.06133 -3.12375 1.42369 -2.71841 -0.66651 -1.58841 0.55266 2.60457 0.01930 -3.13529 3.03046 -0.12413 1.01102 -1.10857 3.08778 -3.12394 1.03966 -1.04718 -1.09295 3.07065 0.98381 -2.13207 1.00312 2.00388 -1.14411 -0.05563 3.07957 3.06626 0.89834 -1.16999 -1.04169 3.07358 1.00525 1.04124 -1.12668 3.08818 3.13325 -0.01431 -0.00216 3.13346 -3.13411 0.00748 0.00125 -3.14035 0.00105 3.13723 -3.13459 0.00160 0.00076 -3.13584 -3.14083 0.00576 -3.13965 0.00100 0.00747 -3.13507 3.13883 -0.00189 -0.00775 3.13471 1.05998 -3.10427 -0.97648 -2.06842 0.05052 2.17830 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00005 0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00009 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00005 0.00004 -0.00007 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00010 -0.00009 0.00003 -0.00012 0.00004 0.00006 0.00005 -0.00005 0.00003 0.00004 0.00004 -0.00004 -0.00004 -0.00003 0.00004 -0.00002 0.00000 0.00004 0.00012 0.00009 0.00006 0.00006 0.00005 0.00006 0.00001 0.00006 -0.00021 -0.00026 -0.00020 -0.00012 0.00004 0.00015 0.00031 0.00009 0.00007 0.00012 0.00011 0.00009 0.00014 0.00010 0.00009 0.00013 0.00023 0.00018 0.00025 0.00020 0.00021 0.00016 -0.00005 -0.00004 -0.00003 -0.00006 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00006 0.00004 -0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00005 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00006 0.00002 0.00006 0.00002 -0.00069 -0.00067 -0.00078 -0.00085 -0.00083 -0.00094 0.00008 0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00005 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00007 0.00005 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00017 -0.00005 -0.00002 -0.00010 -0.00005 0.00009 0.00010 0.00000 -0.00004 -0.00002 0.00003 0.00005 -0.00007 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00008 -0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00008 0.00010 0.00003 0.00018 -0.00010 -0.00003 -0.00004 -0.00006 0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00008 -0.00001 -0.00008 -0.00043 -0.00045 0.00030 0.00028 0.00032 0.00069 0.00061 0.00063 -0.00014 -0.00022 -0.00020 -0.00064 -0.00024 0.00019 0.00059 -0.00047 -0.00045 -0.00040 -0.00044 -0.00042 -0.00038 -0.00046 -0.00045 -0.00040 0.00038 0.00032 0.00044 0.00038 0.00043 0.00037 -0.00015 -0.00015 -0.00012 -0.00024 -0.00024 -0.00021 -0.00021 -0.00020 -0.00018 -0.00004 -0.00009 0.00002 -0.00003 0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00002 0.00006 0.00007 0.00003 0.00010 0.00002 0.00008 -0.00004 -0.00001 -0.00006 -0.00003 0.00002 -0.00001 -0.00005 -0.00007 0.00008 0.00019 0.00016 -0.00033 -0.00022 -0.00025 0.00006 -0.00006 -0.00005 -0.00005 0.00006 0.00001 0.00004 0.00004 0.00005 0.00002 -0.00008 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00005 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00009 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00016 0.00000 -0.00004 -0.00012 -0.00008 0.00008 0.00014 0.00000 -0.00002 -0.00001 0.00008 0.00008 -0.00014 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00009 -0.00001 0.00000 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00006 0.00006 -0.00006 0.00003 0.00001 -0.00011 0.00008 0.00003 0.00003 -0.00005 -0.00004 -0.00005 0.00003 0.00006 -0.00001 -0.00004 -0.00030 -0.00037 0.00036 0.00035 0.00037 0.00075 0.00062 0.00069 -0.00035 -0.00047 -0.00040 -0.00076 -0.00021 0.00034 0.00090 -0.00038 -0.00037 -0.00028 -0.00034 -0.00033 -0.00024 -0.00036 -0.00036 -0.00027 0.00062 0.00050 0.00069 0.00058 0.00064 0.00053 -0.00020 -0.00019 -0.00015 -0.00030 -0.00029 -0.00026 -0.00023 -0.00022 -0.00019 -0.00006 -0.00015 0.00005 -0.00004 0.00006 0.00008 -0.00005 -0.00004 -0.00002 -0.00003 0.00007 0.00006 0.00002 0.00008 0.00000 0.00007 -0.00008 -0.00001 -0.00007 0.00000 0.00008 0.00002 0.00001 -0.00005 -0.00061 -0.00048 -0.00062 -0.00118 -0.00105 -0.00119 3.45802 3.54561 2.39753 2.77052 2.62641 1.92812 2.25176 2.25228 2.94819 2.88399 2.99318 2.08786 2.08974 2.08603 2.67212 2.68622 2.80023 2.80146 2.09827 2.66952 2.07219 2.65907 2.07534 2.67311 2.06736 2.68462 2.07085 2.88118 2.08591 2.08571 2.08493 2.08079 2.08056 2.08003 1.79018 2.11156 2.07583 2.08867 1.96640 1.91828 1.86637 1.92027 1.91390 1.87576 1.95189 1.89694 1.87992 1.93420 1.90265 1.89671 2.10540 2.11900 2.05877 1.93583 1.97522 1.88337 1.92024 1.87305 1.87179 2.11965 2.08460 2.07892 2.11511 2.10422 2.06385 2.09509 2.07619 2.11190 2.09846 2.09251 2.09220 2.17128 2.03260 2.07930 2.11892 2.14309 2.02110 1.90134 1.98263 1.90564 1.89849 1.86969 1.90274 1.93451 1.93145 1.83645 1.93744 1.91039 1.91084 3.12538 3.14395 3.13289 3.12186 -0.03798 3.10447 1.09639 -1.06098 -3.12337 1.42444 -2.71780 -0.66582 -1.58876 0.55219 2.60417 0.01853 -3.13549 3.03080 -0.12323 1.01064 -1.10894 3.08750 -3.12427 1.03933 -1.04742 -1.09331 3.07029 0.98354 -2.13146 1.00362 2.00458 -1.14353 -0.05499 3.08009 3.06606 0.89815 -1.17014 -1.04199 3.07329 1.00500 1.04100 -1.12690 3.08799 3.13320 -0.01446 -0.00210 3.13342 -3.13405 0.00755 0.00120 -3.14039 0.00102 3.13720 -3.13452 0.00166 0.00077 -3.13576 -3.14083 0.00583 -3.13972 0.00099 0.00740 -3.13507 3.13891 -0.00187 -0.00774 3.13466 1.05937 -3.10475 -0.97710 -2.06960 0.04947 2.17712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.002526 0.000555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.459316e-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 2 3 3 3 4 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 17 18 18 18 19 19 19 14 19 17 7 17 26 15 16 7 8 9 20 21 22 10 11 15 16 23 12 24 13 25 14 27 14 28 18 29 30 31 32 33 34 1.8299 1.8763 1.2687 1.4661 1.3898 1.0203 1.1916 1.1918 1.5601 1.5261 1.584 1.1049 1.1058 1.1039 1.414 1.4215 1.4818 1.4825 1.1104 1.4126 1.0966 1.4071 1.0982 1.4145 1.094 1.4206 1.0959 1.5246 1.1038 1.1037 1.1033 1.1011 1.101 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 7 7 17 7 7 7 8 8 9 3 3 3 6 6 21 6 6 10 6 6 6 15 15 16 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 2 2 3 17 17 17 29 29 30 1 1 1 32 32 33 1 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 17 26 26 8 9 20 9 20 20 6 21 22 21 22 22 10 11 11 15 16 23 16 23 23 12 24 24 13 25 25 14 27 27 14 28 28 12 13 13 3 18 18 29 30 31 30 31 31 32 33 34 33 34 34 102.5713 120.9742 118.9366 119.6741 112.673 109.9136 106.9308 110.0157 109.6581 107.4743 111.8357 108.6824 107.707 110.8294 109.0139 108.6741 120.6318 121.4084 117.9588 110.9095 113.1725 107.9092 110.0246 107.3181 107.2469 121.447 119.4395 119.1127 121.1868 120.5624 118.2508 120.0398 118.9566 121.0028 120.2325 119.8927 119.8742 124.4068 116.4581 119.135 121.4066 122.7888 115.8001 108.9353 113.5926 109.1888 108.7736 107.1252 109.0252 110.8344 110.6624 105.219 111.0098 109.4594 109.4859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 A57 A58 4 5 4 15 16 15 9 9 9 1 2 1 -1 -1 -2 179.0699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1316 179.5021 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 19 19 14 14 14 17 17 17 26 26 26 7 7 26 26 8 8 8 9 9 9 20 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 6 6 11 11 6 6 10 10 8 8 24 24 8 8 25 25 10 10 27 27 11 11 28 28 2 2 2 3 3 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 14 14 19 19 19 7 7 7 7 7 7 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 12 13 32 33 34 6 21 22 6 21 22 2 18 2 18 3 21 22 3 21 22 3 21 22 10 11 10 11 10 11 15 16 23 15 16 23 15 16 23 12 24 12 24 13 25 13 25 14 27 14 27 14 28 14 28 1 13 1 13 1 12 1 12 29 30 31 29 30 -2.1589 177.8938 62.7978 -60.8094 -178.9775 81.5716 -155.7537 -38.1882 -91.0094 31.6653 149.2308 1.1057 -179.6387 173.6326 -7.1118 57.9272 -63.5161 176.9165 -178.9885 59.5682 -59.9992 -62.6213 175.9353 56.3679 -122.1587 57.4747 114.814 -65.5525 -3.1873 176.4461 175.6835 51.471 -67.0354 -59.6843 176.1033 57.5968 59.6584 -64.554 176.9395 179.5223 -0.8201 -0.1235 179.534 -179.5713 0.4283 0.0716 -179.9288 0.0601 179.7502 -179.5986 0.0915 0.0434 -179.6703 -179.9562 0.3301 -179.8886 0.0574 0.4278 -179.6262 179.842 -0.1083 -0.4443 179.6054 60.7323 -177.8614 -55.9481 -118.5119 2.8944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.23429999999985 AuxInfo=1/0/N:18,19,10,11,12,13,15,16,7,17,8,9,14,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,10.3,11.3,13.3,15.1,16.1,18.1/rA:34SO1NN1N1CCC3CC3C3C3C3C3C2C2C3CCHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s8;s8;s10;s11;s1s12s13;s4s9;s5s9;s2s3;s17;s1;s6;s7;s7;s9;s10;s11;s3;s12;s13;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.313104 0.000000 6.541126 2.281064 0.000000 6.721372 6.485037 5.962669 0.000000 9.333473 4.854076 5.010207 4.286831 0.000000 6.059626 3.478909 2.501352 3.478869 3.515635 0.000000 6.774186 2.778218 1.475708 4.932818 3.658918 1.551091 0.000000 4.547880 4.415729 2.928823 3.654424 4.910827 1.511936 2.537399 0.000000 6.746943 4.661953 3.872057 2.620146 2.618990 1.559932 2.559613 2.507161 0.000000 4.065696 4.844691 3.723083 3.773083 5.833367 2.517089 3.663995 1.401712 3.499147 0.000000 3.988456 5.337542 3.399954 4.437436 5.595606 2.540558 3.055087 1.405065 3.167180 2.423846 0.000000 2.785104 6.024704 4.697679 4.629388 7.141887 3.809080 4.821325 2.430810 4.680066 1.398856 2.801225 0.000000 2.674882 6.427293 4.444158 5.181906 6.943858 3.821057 4.372444 2.429594 4.431853 2.799836 1.394780 2.430798 0.000000 1.755486 6.715749 4.992769 5.258898 7.613488 4.307588 5.098851 2.795766 5.050541 2.413179 2.415516 1.394900 1.401612 0.000000 6.613504 5.603986 4.982788 1.153657 3.402191 2.482591 3.849744 2.929714 1.466539 3.421207 3.714163 4.472763 4.696336 5.009301 0.000000 8.191058 4.583405 4.351500 3.405292 1.153668 2.505762 2.945873 3.815203 1.465412 4.764652 4.500746 6.038009 5.826728 6.478013 2.392117 0.000000 7.421995 1.217326 1.406921 6.604483 5.436445 3.322798 2.497927 3.902246 4.718272 4.349576 4.638061 5.366185 5.602472 5.910445 5.703653 4.960104 0.000000 7.487228 2.410385 2.450653 7.777987 6.936627 4.571448 3.830055 4.784475 6.060560 4.971330 5.382984 5.703788 6.067519 6.204650 6.954259 6.430164 1.501190 0.000000 1.803157 9.006879 7.561496 6.940886 10.087715 6.856634 7.802173 5.399609 7.525596 4.495401 5.235814 3.110816 4.114164 2.838098 7.092974 8.952939 8.230769 8.243786 0.000000 6.532450 3.013455 2.784033 3.520147 3.614460 1.124618 2.166617 2.166256 2.187905 2.590171 3.453579 3.985854 4.592477 4.794116 2.711307 2.772487 3.117764 4.354901 7.084432 0.000000 6.769522 3.746742 2.114018 5.280772 3.903905 2.211317 1.111049 2.883666 2.773419 4.201949 2.885416 5.193130 4.193731 5.181310 4.161626 3.200110 3.348605 4.535598 7.993095 3.105632 0.000000 7.861372 2.425226 2.118980 5.243533 3.018378 2.195152 1.121017 3.495246 2.837263 4.519625 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4.820640 7.316137 3.862454 4.860472 2.465609 4.792416 1.412641 2.817902 0.000000 2.771839 6.513129 4.660966 5.209779 7.033671 3.867428 4.462988 2.464165 4.470601 2.813438 1.407112 2.444571 0.000000 1.829870 6.742724 5.166528 5.387739 7.772945 4.384604 5.188441 2.858529 5.154383 2.448906 2.451776 1.414545 1.420637 0.000000 6.782181 5.419535 5.028059 1.191560 3.480499 2.525864 3.886959 2.985390 1.481790 3.583214 3.701188 4.632852 4.719769 5.126306 0.000000 8.377685 4.459644 4.343752 3.479759 1.191836 2.560200 2.966706 3.879101 1.482453 4.895376 4.531980 6.173987 5.882262 6.601063 2.428530 0.000000 7.647292 1.268745 1.389803 6.577338 5.381611 3.261598 2.485640 3.905671 4.657524 4.276768 4.778525 5.357278 5.764084 6.022963 5.652664 4.895216 0.000000 7.858942 2.455443 2.469902 7.853694 6.901201 4.588554 3.847014 4.890734 6.076353 4.994441 5.639972 5.804014 6.368310 6.448831 6.998779 6.410928 1.524607 0.000000 1.876289 8.821767 7.573188 7.313901 10.356317 6.946252 7.841073 5.480021 7.752870 4.512935 5.337411 3.109829 4.227317 2.891964 7.405787 9.189515 8.125674 8.193776 0.000000 6.678744 2.796137 2.745441 3.585530 3.712454 1.104860 2.158362 2.164314 2.186476 2.624952 3.469346 4.035884 4.627757 4.863723 2.743867 2.824748 3.006017 4.326081 7.136259 0.000000 6.864348 3.828721 2.100254 5.362869 3.993432 2.209905 1.105837 2.865804 2.817974 4.165790 2.916197 5.169188 4.215615 5.197980 4.212224 3.266178 3.350083 4.545840 7.994198 3.088812 0.000000 8.017885 2.516953 2.086284 5.271789 3.005748 2.185086 1.103887 3.506770 2.792963 4.539407 4.174707 5.814434 5.527127 6.237466 4.138759 2.596760 2.625251 4.095258 8.851321 2.451272 1.795314 0.000000 6.692362 5.260438 4.194442 3.186227 3.178219 2.196260 2.845054 2.745976 1.110369 3.992207 2.833474 4.978251 4.095891 5.029096 2.099564 2.099207 5.204082 6.563519 7.767516 3.089602 2.641727 3.217235 0.000000 5.044903 4.280724 3.914415 3.947769 5.929945 2.754013 3.926408 2.173953 3.821842 1.096553 3.427503 2.169166 3.909936 3.436372 3.669797 4.918065 4.106108 4.822135 5.053480 2.359649 4.645016 4.596669 4.466844 0.000000 4.926180 5.621952 3.699658 4.769659 5.320824 2.798088 3.001258 2.194148 3.086886 3.435266 1.098220 3.915822 2.156142 3.434919 3.890644 4.269595 5.007080 5.965241 6.322243 3.858180 2.413468 3.946038 2.431848 4.349927 0.000000 6.243749 3.224920 1.020315 6.530163 5.838856 3.064636 2.153631 3.096599 4.453508 3.768769 3.372185 4.537178 4.207845 4.733452 5.549068 5.100614 2.092042 2.607852 7.101324 3.465287 2.378467 2.964174 4.572933 4.149223 3.490361 0.000000 3.065886 6.431819 5.536357 5.358442 8.114188 4.719930 5.752685 3.444329 5.663801 2.165366 3.911633 1.093997 3.445807 2.189052 5.345722 6.998778 5.923121 6.208893 2.604312 4.693337 6.162216 6.651963 5.953480 2.475801 5.009673 5.327194 0.000000 2.865592 7.394112 5.387206 5.982899 7.674523 4.742130 5.163020 3.453203 5.189438 3.909259 2.172057 3.439133 1.095850 2.184028 5.492622 6.553196 6.582063 7.137555 4.608656 5.596885 4.709434 6.217573 4.617292 5.005756 2.473148 4.832981 4.357366 0.000000 8.920614 2.782643 3.176714 8.699723 7.262550 5.398239 4.470229 5.866134 6.795250 6.057396 6.583187 6.902720 7.368143 7.520564 7.801649 6.933146 2.152903 1.103804 9.276686 5.121322 5.121347 4.502598 7.282163 5.852570 6.797479 3.379117 7.309352 8.090243 0.000000 7.286437 3.370092 2.583021 8.165530 7.447062 4.830677 4.048844 4.851901 6.352211 4.972964 5.359059 5.570291 5.917288 6.020136 7.300338 6.854829 2.211240 1.103716 7.727024 4.776535 4.533878 4.516717 6.682243 5.010996 5.680055 2.272325 6.010114 6.583266 1.794640 0.000000 7.846367 2.757877 3.217236 7.898476 7.367881 4.928754 4.500269 5.124836 6.444707 4.928485 6.024282 5.671407 6.648667 6.497338 7.172392 6.842601 2.155788 1.103291 7.925048 4.470004 5.312162 4.762637 7.042980 4.571965 6.513238 3.383011 5.889161 7.502031 1.775622 1.797041 0.000000 2.490479 8.301821 7.165014 7.572313 10.333102 6.823673 7.617895 5.422900 7.818519 4.350348 5.448449 3.029192 4.475256 3.110794 7.579204 9.199566 7.575966 7.484177 1.101099 6.909969 7.865940 8.607447 7.932553 4.765231 6.470115 6.681488 2.368183 4.980933 8.547466 7.014821 7.135206 0.000000 2.488059 8.809326 7.744450 6.676320 10.052526 6.796140 7.870965 5.393825 7.466592 4.336020 5.409956 3.024344 4.438356 3.090022 6.924211 8.890844 8.254156 8.464367 1.100972 6.906927 8.095381 8.824362 7.555802 4.757921 6.425897 7.404785 2.389737 4.937436 9.562991 8.127034 8.144861 1.814892 0.000000 2.411695 9.884339 8.584164 8.287495 11.411130 8.013648 8.875443 6.529915 8.787252 5.606606 6.278768 4.198885 5.070368 3.831791 8.420811 10.237299 9.151217 9.145491 1.100695 8.231117 8.975316 9.902574 8.745872 6.151679 7.211550 8.056256 3.693387 5.275759 10.213193 8.618475 8.871333 1.797626 1.797816 0.000000 0.4347052 0.1973781 0.1533152 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= 219 219 222 222 222 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 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= 11026 NPrTT= 55721 LenC2= 9649 LenP2D= 30849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.60D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 221 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1178.48822871304 -1178.40160131239 0.086627400649 -1178.71338129792 -0.311779985529 -1178.69764181537 0.015739482549 -1178.82256508148 -0.124923266106 -1178.85595109234 -0.033386010869 -1178.85939231081 -0.003441218463 -1178.85965343890 -0.000261128097 -1178.85970513719 -0.000051698283 -1178.85970789412 -0.000002756932 -1178.85988071847 -0.000172824354 -1178.85988101896 -0.000000300491 -1178.85988086153 0.000000157430 -1178.85988109973 -0.000000238196 -1178.85988112472 -0.000000024991 -1178.85988112574 -0.000000001021 -1178.85988112600 -0.000000000261 -1178.85988112603 -0.000000000031 -1178.85988112601 0.000000000024 -1178.85988113 19 1.174852622213e+03 -5.647495817401e+03 1.851425660596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.39868399e+00 1.34086274e+00 1.08166438e+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 7 7 7 6 6 6 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 0.024572352 0.004820645 0.032425849 -0.054639533 -0.018172388 -0.040878395 -0.006692840 -0.008807423 -0.004085953 0.042226768 -0.046818109 -0.059024956 -0.085587940 -0.013170449 -0.006011123 -0.004666615 0.009268752 -0.007914101 -0.011889412 0.004365186 0.002962248 -0.009477229 0.000716329 -0.007287441 0.002617361 -0.003817744 0.012678217 0.000821314 0.000544533 -0.004358675 -0.000941704 -0.000943932 0.003887039 -0.002152420 0.000952045 -0.011434478 -0.005765567 -0.002203650 0.010245777 -0.001870144 -0.000601488 -0.002662521 -0.036337530 0.039074250 0.054571625 0.074366279 0.009049930 0.007879007 0.046511957 0.004482360 0.042279587 0.000455275 0.017948311 -0.005065580 0.010667600 -0.001005837 -0.022476629 0.002777462 -0.003944471 0.010262260 0.000928470 0.000432600 -0.002269858 0.010620477 0.003459746 0.001858376 -0.004093704 0.004551267 -0.012665225 -0.002345531 0.000212299 -0.002621036 -0.002442751 -0.001305792 0.005071692 0.004131702 0.005251976 0.002473711 0.002468844 0.000763923 -0.002287281 0.002369619 -0.000318971 0.001642346 -0.000547866 -0.002927179 0.000050186 0.000837434 -0.000588624 0.005004211 0.005665985 -0.001999141 -0.000439580 -0.000717745 0.003910398 -0.002882272 -0.002024808 -0.003753741 -0.001043677 0.000154440 0.000574388 0.002116652 0.085587940 0.019784711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1178.87966823506 -1178.87969561433 -0.000027379263 -1178.87969516506 0.000000449266 -1178.87969576194 -0.000000596879 -1178.87969581592 -0.000000053983 -1178.87969584057 -0.000000024653 -1178.87969584259 -0.000000002020 -1178.87969584272 -0.000000000127 -1178.87969584269 0.000000000035 -1178.87969584 9 1.173821601082e+03 -5.604672202355e+03 1.830696192236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -88.106303 -18.738841 -14.041456 -14.038826 -14.036335 -10.011262 -10.011234 -9.972709 -9.971308 -9.959534 -9.959254 -9.955376 -9.939080 -9.937017 -9.932404 -9.930578 -9.928796 -9.928257 -9.911315 -7.707401 -5.730881 -5.725474 -5.716493 -0.954218 -0.867337 -0.857888 -0.854176 -0.812035 -0.787056 -0.746230 -0.712177 -0.701090 -0.690722 -0.660832 -0.621512 -0.587138 -0.574982 -0.553463 -0.535929 -0.535514 -0.502468 -0.476996 -0.462486 -0.441602 -0.436864 -0.427058 -0.421709 -0.412511 -0.402777 -0.401735 -0.395576 -0.389310 -0.368849 -0.363685 -0.356082 -0.350302 -0.346124 -0.334097 -0.333228 -0.325909 -0.324440 -0.322656 -0.316595 -0.313047 -0.307777 -0.303199 -0.297709 -0.269357 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0.923345 0.940820 0.961671 0.978080 1.000775 1.018389 1.022970 1.035005 1.046038 1.052403 1.064507 1.066953 1.091330 1.104089 1.145326 1.149118 1.168966 1.197969 1.242714 1.276215 1.295665 1.309131 1.322650 1.367762 1.412556 1.458278 1.533519 1.684839 5.108909 5.127939 5.221038 7.425491 22.286132 22.379342 22.430759 22.517017 22.537574 22.551192 22.559628 22.585280 22.600075 22.608427 22.630835 22.668064 22.705412 22.767654 31.463646 31.469823 31.471683 41.546379 191.679299 121.096143 29.117721 22.045765 22.047742 22.047752 15.957413 15.959050 15.948508 15.948773 15.957910 15.955827 15.956951 15.956473 15.954977 15.954429 15.954799 15.954650 15.954237 15.955273 18.392661 17.452294 17.460911 17.473301 2.431100 2.064197 2.124333 2.264940 1.553977 1.616891 1.778072 1.596232 1.591756 1.583452 1.544748 1.598327 1.739270 1.431017 1.603325 1.500062 1.532209 1.132092 1.255419 1.361611 1.296352 1.322592 1.341093 1.440020 1.233083 0.991728 1.120698 1.228354 1.152343 1.297992 1.316499 1.426940 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2.726998 3.008187 3.551756 2.635174 2.469130 2.908203 3.411406 3.254504 2.804802 2.710272 3.195477 3.008430 3.027604 3.036473 3.105925 2.986430 3.167309 3.147725 2.796905 2.641581 2.625033 2.911456 2.724661 2.811702 2.713978 2.746238 2.908340 2.785863 2.704041 2.949057 2.876778 3.014614 3.661932 3.614657 2.955287 3.389301 3.081312 3.379241 4.978112 13.840620 13.879526 13.879613 29.769329 57.410667 57.408414 57.414685 57.397578 57.407285 57.407629 57.407277 57.405123 57.387634 57.391790 57.396582 57.383062 57.398872 57.383695 80.066680 80.061977 80.065431 105.846227 495.246840 1.173821601082D+03 PT11363.100S 2018-02-28T23:57:17.000+01:00 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 N N N C C C 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 0.273542 -0.223453 -0.345659 0.043832 0.052930 -0.297575 -0.464665 0.539162 -0.143393 -0.450452 -0.387787 -0.148508 -0.265118 -0.263824 -0.179715 -0.202741 0.231046 -0.802638 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31.46982 31.47168 41.54638 191.67930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V -88.10630 -18.73884 -14.04146 -14.03883 -14.03634 -10.01126 -10.01123 -9.97271 -9.97131 -9.95953 -9.95925 -9.95538 -9.93908 -9.93702 -9.93240 -9.93058 -9.92880 -9.92826 -9.91132 -7.70740 -5.73088 -5.72547 -5.71649 -0.95422 -0.86734 -0.85789 -0.85418 -0.81204 -0.78706 -0.74623 -0.71218 -0.70109 -0.69072 -0.66083 -0.62151 -0.58714 -0.57498 -0.55346 -0.53593 -0.53551 -0.50247 -0.47700 -0.46249 -0.44160 -0.43686 -0.42706 -0.42171 -0.41251 -0.40278 -0.40174 -0.39558 -0.38931 -0.36885 -0.36368 -0.35608 -0.35030 -0.34612 -0.33410 -0.33323 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22734 0.97793 1.00774 1.08133 0.85393 1.78996 1.81023 1.79502 0.21215 0.20939 0.21145 0.59233 0.84641 0.65630 0.34347 0.91669 0.51043 1.13252 0.85920 0.97242 0.86235 1.03415 1.26050 1.08313 0.31194 0.41495 0.33319 1.15918 0.83115 0.82737 0.69272 1.07474 0.96913 1.06339 0.31677 0.15582 0.25533 1.16048 0.82955 0.95852 0.76075 0.86498 0.90209 0.92837 0.19974 0.19121 0.18807 1.16049 0.82955 0.95899 0.76220 1.06274 0.81573 0.81497 0.14981 0.21241 0.20994 1.17435 0.81391 0.72443 0.66611 0.87267 0.80014 0.93893 0.05073 0.02850 0.23237 1.17429 0.81421 0.72814 0.67057 0.95059 0.77059 0.91966 0.20294 0.04285 0.17681 1.17436 0.81399 0.74946 0.39833 0.88834 0.80025 0.90686 -0.16026 0.18088 -0.29998 1.17428 0.81403 0.72967 0.62378 0.83786 0.89748 0.92463 0.00538 0.03856 0.08710 1.17440 0.81397 0.75226 0.57914 0.91881 0.76563 0.92450 0.10922 0.22824 0.18877 1.17437 0.81402 0.74947 0.54281 0.92191 0.78171 0.91585 0.09026 0.25293 0.14140 1.17435 0.81405 0.74883 0.54114 0.92068 0.79026 0.91200 -0.04688 0.24194 0.05388 1.17437 0.81407 0.75040 0.54652 0.91284 0.78373 0.92078 -0.00571 0.21367 0.13385 1.17445 0.81398 0.74324 0.67814 0.84254 0.79577 0.92641 -0.00774 0.24320 0.01961 1.17461 0.81376 0.78155 0.32896 0.82087 0.84111 0.85191 0.19760 0.18492 0.16431 1.17461 0.81375 0.78114 0.34135 0.93396 0.79382 0.78893 0.10872 0.22282 0.22625 1.17459 0.81422 0.79654 0.22750 0.78354 0.89225 0.79170 0.10539 0.07618 0.09203 1.17419 0.81433 0.72672 0.71212 0.92649 0.87410 0.93793 0.21826 0.15796 0.22873 1.17426 0.81437 0.72441 0.81839 0.92588 0.94620 0.82618 0.24538 0.23773 0.14875 0.51102 0.19019 0.51505 0.26901 0.50700 0.20393 0.50031 0.21026 0.51455 0.24150 0.51675 0.25911 0.49486 0.19295 0.51622 0.24055 0.51396 0.24236 0.50319 0.23846 0.51052 0.27645 0.50392 0.24273 0.50712 0.22859 0.50637 0.22198 0.50506 0.22926 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 N N N C C C 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 0.216855 -0.264350 -0.345600 0.016234 0.023173 -0.302145 -0.450641 0.547758 -0.132777 -0.454942 -0.384719 -0.150257 -0.244515 -0.229599 -0.159596 -0.185329 0.246048 -0.770832 -0.861544 0.298796 0.215949 0.289070 0.289425 0.243945 0.224142 0.312190 0.243233 0.243679 0.258347 0.213023 0.253357 0.264290 0.271651 0.265682 0.00000 2.28679104e+00 1.70375042e+00 1.35192292e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8124 4.3305 3.4362 8.0216 -136.1226 -124.5232 -115.7166 2.4914 -16.0754 -5.8645 -10.6684 0.9309 9.7375 2.4914 -16.0754 -5.8645 80.9477 36.6235 -14.6465 -39.2529 14.9727 -42.0382 -33.7840 -11.4874 25.4034 -19.7351 -6249.2471 -2564.3092 -700.9842 -40.5246 -462.3443 -114.8085 -129.1109 -140.7911 -85.9513 -1619.4048 -1175.0376 -607.6388 -1.9577 -92.2517 2.7987 0 -1178.8796958 6.539E-9 1.412E-5 -7.9317235,0.6921,7.2396235,1.8522587,-11.95168,-4.3600886 C01 [X(C14H15N3O1S1)] 2.286791 1.7037504 1.3519229 @ 0.000020537 0.000002555 -0.000003984 0.000026381 0.000004603 0.000002479 0.000018106 -0.000046895 -0.000031456 0.000020164 -0.000024321 -0.000034516 -0.000045377 -0.000007277 0.000004397 -0.000009136 -0.000021639 -0.000008366 -0.000008182 0.000012201 0.000018768 0.000005067 0.000007294 0.000014779 0.000006663 0.000031227 0.000013723 0.000000798 0.000013781 -0.000005807 0.000001933 -0.000003112 -0.000004429 -0.000000343 0.000000092 -0.000001701 0.000000425 0.000001374 -0.000000123 -0.000012303 0.000001817 -0.000003053 -0.000021899 0.000007829 0.000023430 0.000038921 0.000009099 -0.000006370 -0.000051014 0.000017645 0.000016357 0.000015859 0.000000209 -0.000000913 -0.000011486 -0.000000974 0.000014585 0.000000334 -0.000011544 0.000002773 0.000001836 -0.000010947 0.000001764 0.000004892 -0.000007082 0.000007382 0.000001461 0.000001509 -0.000005738 -0.000003454 -0.000002978 -0.000001465 0.000001017 -0.000001385 0.000001533 0.000003104 0.000002742 0.000013609 0.000002656 0.000001853 -0.000004167 0.000001569 -0.000004851 -0.000003958 -0.000009327 0.000015526 0.000009587 -0.000003120 0.000010632 -0.000005041 0.000000963 -0.000004774 0.000005425 0.000000723 0.000005259 -0.000010346 -0.000002204 -0.000000847 -0.000012197 0.000004435 0.000001379 -0.000006962 258.23429999999985 AuxInfo=1/0/N:18,19,10,11,12,13,15,16,7,17,8,9,14,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,10.3,11.3,13.3,15.1,16.1,18.1/rA:34SO1NN1N1CCC3CC3C3C3C3C3C2C2C3CCHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s8;s8;s10;s11;s1s12s13;s4s9;s5s9;s2s3;s17;s1;s6;s7;s7;s9;s10;s11;s3;s12;s13;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000268939 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.23429999999985 0 1 AuxInfo=1/0/N:18,19,10,11,12,13,15,16,7,17,8,9,14,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,10.3,11.3,13.3,15.1,16.1,18.1/rA:34SO1NN1N1CCC3CC3C3C3C3C3C2C2C3CCHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s8;s8;s10;s11;s1s12s13;s4s9;s5s9;s2s3;s17;s1;s6;s7;s7;s9;s10;s11;s3;s12;s13;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27197.inp" -scrdir="/scratch/" chk=000268939-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 000268939 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 14 14 14 12 12 12 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 31.9720718 15.9949146 14.0030740 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 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 0 0 2 2 2 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 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| 0.000124 0.000036 0.124624 0.029540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.041759e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1421.2747642877 228 528 228 72 72 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 0 258.23429999999985 AuxInfo=1/0/N:18,19,10,11,12,13,15,16,7,17,8,9,14,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,10.3,11.3,13.3,15.1,16.1,18.1/rA:34SO1NN1N1CCC3CC3C3C3C3C3C2C2C3CCHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s8;s8;s10;s11;s1s12s13;s4s9;s5s9;s2s3;s17;s1;s6;s7;s7;s9;s10;s11;s3;s12;s13;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.449025 0.000000 6.815577 2.319269 0.000000 6.889453 6.298509 6.043527 0.000000 9.556988 4.762310 5.001533 4.402387 0.000000 6.211554 3.355825 2.506971 3.551989 3.604713 0.000000 6.947053 2.810993 1.466124 5.005524 3.699140 1.560091 0.000000 4.685675 4.342832 3.009295 3.732651 5.010635 1.526129 2.568753 0.000000 6.914423 4.517883 3.888257 2.673237 2.674161 1.583967 2.574137 2.548102 0.000000 4.174412 4.681961 3.736882 3.968294 6.001435 2.554911 3.678048 1.414017 3.604503 0.000000 4.100556 5.410792 3.607418 4.435793 5.663161 2.571141 3.145337 1.421487 3.175412 2.429979 0.000000 2.876566 5.922785 4.766801 4.820640 7.316137 3.862453 4.860471 2.465608 4.792416 1.412640 2.817902 0.000000 2.771839 6.513129 4.660967 5.209779 7.033671 3.867427 4.462987 2.464164 4.470600 2.813437 1.407112 2.444571 0.000000 1.829870 6.742723 5.166529 5.387739 7.772945 4.384604 5.188441 2.858528 5.154383 2.448906 2.451776 1.414546 1.420637 0.000000 6.782181 5.419534 5.028059 1.191559 3.480498 2.525864 3.886960 2.985391 1.481790 3.583214 3.701189 4.632852 4.719769 5.126306 0.000000 8.377685 4.459643 4.343752 3.479758 1.191835 2.560200 2.966707 3.879101 1.482454 4.895375 4.531980 6.173987 5.882262 6.601063 2.428531 0.000000 7.647293 1.268745 1.389803 6.577338 5.381611 3.261598 2.485640 3.905672 4.657525 4.276768 4.778525 5.357278 5.764085 6.022963 5.652665 4.895216 0.000000 7.858942 2.455443 2.469902 7.853694 6.901201 4.588554 3.847014 4.890734 6.076353 4.994441 5.639972 5.804014 6.368311 6.448831 6.998779 6.410928 1.524607 0.000000 1.876289 8.821766 7.573188 7.313901 10.356316 6.946252 7.841072 5.480021 7.752869 4.512935 5.337411 3.109830 4.227317 2.891964 7.405787 9.189515 8.125674 8.193776 0.000000 6.678744 2.796136 2.745441 3.585530 3.712453 1.104860 2.158362 2.164315 2.186476 2.624952 3.469347 4.035884 4.627757 4.863723 2.743867 2.824748 3.006017 4.326081 7.136260 0.000000 6.864348 3.828720 2.100254 5.362868 3.993432 2.209905 1.105836 2.865804 2.817974 4.165790 2.916198 5.169188 4.215615 5.197980 4.212225 3.266178 3.350082 4.545840 7.994198 3.088812 0.000000 8.017885 2.516953 2.086284 5.271788 3.005747 2.185087 1.103888 3.506770 2.792963 4.539407 4.174708 5.814434 5.527127 6.237466 4.138759 2.596759 2.625252 4.095259 8.851321 2.451272 1.795314 0.000000 6.692362 5.260438 4.194443 3.186227 3.178219 2.196260 2.845054 2.745976 1.110369 3.992207 2.833475 4.978251 4.095891 5.029096 2.099565 2.099207 5.204082 6.563519 7.767516 3.089603 2.641727 3.217235 0.000000 5.044903 4.280724 3.914415 3.947770 5.929945 2.754013 3.926409 2.173954 3.821842 1.096553 3.427503 2.169165 3.909935 3.436371 3.669797 4.918065 4.106109 4.822135 5.053480 2.359650 4.645016 4.596670 4.466845 0.000000 4.926180 5.621952 3.699658 4.769659 5.320824 2.798088 3.001258 2.194147 3.086886 3.435265 1.098219 3.915821 2.156142 3.434918 3.890645 4.269595 5.007081 5.965241 6.322243 3.858180 2.413469 3.946038 2.431848 4.349926 0.000000 6.243749 3.224919 1.020315 6.530163 5.838855 3.064636 2.153631 3.096599 4.453508 3.768769 3.372185 4.537177 4.207845 4.733452 5.549068 5.100613 2.092041 2.607852 7.101324 3.465286 2.378467 2.964174 4.572933 4.149222 3.490361 0.000000 3.065886 6.431818 5.536356 5.358442 8.114187 4.719929 5.752684 3.444328 5.663801 2.165366 3.911632 1.093997 3.445807 2.189053 5.345722 6.998778 5.923121 6.208892 2.604312 4.693337 6.162215 6.651963 5.953480 2.475800 5.009672 5.327193 0.000000 2.865591 7.394112 5.387206 5.982899 7.674523 4.742130 5.163019 3.453203 5.189437 3.909258 2.172056 3.439134 1.095850 2.184027 5.492622 6.553196 6.582063 7.137555 4.608656 5.596885 4.709434 6.217574 4.617292 5.005756 2.473148 4.832981 4.357366 0.000000 8.920614 2.782644 3.176714 8.699724 7.262550 5.398240 4.470229 5.866134 6.795250 6.057396 6.583187 6.902719 7.368144 7.520564 7.801650 6.933146 2.152903 1.103804 9.276686 5.121322 5.121346 4.502599 7.282164 5.852570 6.797479 3.379117 7.309351 8.090243 0.000000 7.286438 3.370092 2.583020 8.165529 7.447062 4.830677 4.048843 4.851901 6.352210 4.972964 5.359059 5.570291 5.917288 6.020136 7.300338 6.854829 2.211240 1.103716 7.727024 4.776535 4.533877 4.516717 6.682243 5.010996 5.680055 2.272324 6.010114 6.583266 1.794639 0.000000 7.846367 2.757877 3.217235 7.898476 7.367881 4.928754 4.500269 5.124836 6.444707 4.928485 6.024282 5.671407 6.648667 6.497338 7.172392 6.842601 2.155789 1.103291 7.925048 4.470004 5.312161 4.762637 7.042980 4.571965 6.513238 3.383011 5.889160 7.502031 1.775622 1.797041 0.000000 2.490480 8.301821 7.165014 7.572313 10.333102 6.823673 7.617894 5.422900 7.818518 4.350348 5.448449 3.029192 4.475256 3.110794 7.579205 9.199566 7.575967 7.484177 1.101099 6.909969 7.865940 8.607447 7.932553 4.765230 6.470114 6.681488 2.368183 4.980933 8.547465 7.014821 7.135206 0.000000 2.488059 8.809326 7.744450 6.676320 10.052526 6.796140 7.870965 5.393825 7.466592 4.336020 5.409957 3.024345 4.438356 3.090023 6.924212 8.890844 8.254157 8.464367 1.100972 6.906928 8.095382 8.824362 7.555803 4.757921 6.425897 7.404785 2.389738 4.937436 9.562992 8.127035 8.144861 1.814892 0.000000 2.411695 9.884339 8.584164 8.287495 11.411130 8.013648 8.875443 6.529915 8.787252 5.606606 6.278767 4.198886 5.070368 3.831791 8.420812 10.237299 9.151218 9.145491 1.100695 8.231117 8.975316 9.902575 8.745872 6.151679 7.211549 8.056257 3.693387 5.275758 10.213192 8.618476 8.871332 1.797626 1.797816 0.000000 C14H15N3OS 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 0 258.23429999999985 AuxInfo=1/0/N:18,19,10,11,12,13,15,16,7,17,8,9,14,6,4,5,3,2,1/E:(3,4)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,10.3,11.3,13.3,15.1,16.1,18.1/rA:34SO1NN1N1CCC3CC3C3C3C3C3C2C2C3CCHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s8;s8;s10;s11;s1s12s13;s4s9;s5s9;s2s3;s17;s1;s6;s7;s7;s9;s10;s11;s3;s12;s13;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4347052 0.1973781 0.1533152 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= 11026 NPrTT= 55721 LenC2= 9649 LenP2D= 30849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.60D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1178.51148246756 -1178.33209619640 0.179386271155 -1178.72484704189 -0.392750845486 -1178.68546089140 0.039386150492 -1178.81760786578 -0.132146974386 -1178.87391075754 -0.056302891755 -1178.87889504766 -0.004984290118 -1178.87939978440 -0.000504736742 -1178.87949628815 -0.000096503748 -1178.87950042830 -0.000004140155 -1178.87967038995 -0.000169961645 -1178.87967032120 0.000000068747 -1178.87967053466 -0.000000213457 -1178.87967074719 -0.000000212534 -1178.87967083241 -0.000000085220 -1178.87967083796 -0.000000005553 -1178.87967083825 -0.000000000284 -1178.87967083835 -0.000000000103 -1178.87967083835 0.000000000005 -1178.87967084 19 1.173821655612e+03 -5.604672377466e+03 1.830696286728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789214. 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= 26106 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= 1.12D-14 1.00D-09 XBig12= 4.69D+02 1.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.33D+02 3.97D+00. 102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.13D+00 8.61D-02. 102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.17D-03 4.77D-03. 74 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.03D-07 3.21D-05. 11 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.78D-11 3.13D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.61D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.030 13.235 148.407 -3.897 -5.700 153.591 454.101 21.194 217.759 8.362 -11.031 331.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2529.900S Thu Mar 1 00:08:03 2018 -88.10630 -18.73883 -14.04146 -14.03882 -14.03634 -10.01126 -10.01123 -9.97271 -9.97131 -9.95953 -9.95925 -9.95538 -9.93908 -9.93702 -9.93241 -9.93058 -9.92879 -9.92826 -9.91131 -7.70740 -5.73088 -5.72547 -5.71649 -0.95421 -0.86734 -0.85789 -0.85418 -0.81204 -0.78706 -0.74623 -0.71218 -0.70109 -0.69072 -0.66083 -0.62151 -0.58714 -0.57498 -0.55346 -0.53593 -0.53551 -0.50246 -0.47700 -0.46248 -0.44160 -0.43687 -0.42706 -0.42171 -0.41251 -0.40278 -0.40173 -0.39558 -0.38931 -0.36885 -0.36368 -0.35608 -0.35030 -0.34612 -0.33410 -0.33323 -0.32591 -0.32444 -0.32266 -0.31659 -0.31305 -0.30778 -0.30320 -0.29771 -0.26936 -0.25067 -0.23099 -0.21028 -0.20062 -0.06520 -0.06143 -0.05521 -0.03964 -0.02846 -0.02398 -0.01229 -0.01042 0.01218 0.03127 0.04073 0.06739 0.07574 0.07907 0.08767 0.09300 0.09748 0.11378 0.12042 0.12211 0.13102 0.13425 0.14159 0.14554 0.14644 0.15299 0.15944 0.16266 0.17046 0.17468 0.18303 0.19440 0.19922 0.20673 0.22440 0.22919 0.23368 0.23495 0.24414 0.24887 0.25787 0.26493 0.26843 0.27656 0.28191 0.29585 0.29847 0.30371 0.30758 0.31569 0.32640 0.32940 0.34447 0.34723 0.35705 0.35982 0.37513 0.37992 0.38395 0.38753 0.39461 0.40300 0.40640 0.41593 0.41705 0.43089 0.43769 0.45620 0.45911 0.47291 0.47538 0.48661 0.49418 0.49635 0.51105 0.52936 0.54352 0.54984 0.57279 0.57558 0.58961 0.59847 0.60836 0.61471 0.62090 0.62818 0.63563 0.64549 0.66089 0.69640 0.69833 0.71648 0.74314 0.76012 0.77241 0.78026 0.78870 0.80719 0.82283 0.82565 0.85135 0.86398 0.88637 0.89974 0.90481 0.92335 0.94081 0.96167 0.97809 1.00078 1.01839 1.02297 1.03500 1.04604 1.05240 1.06450 1.06695 1.09132 1.10409 1.14533 1.14912 1.16897 1.19797 1.24273 1.27621 1.29566 1.30912 1.32265 1.36776 1.41256 1.45828 1.53352 1.68483 5.10891 5.12794 5.22104 7.42549 22.28613 22.37935 22.43076 22.51702 22.53757 22.55119 22.55963 22.58528 22.60008 22.60843 22.63083 22.66806 22.70541 22.76765 31.46365 31.46982 31.47168 41.54639 191.67930 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 N N N C C C 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 0.216859 -0.264359 -0.345617 0.016240 0.023189 -0.302070 -0.450602 0.547707 -0.132736 -0.454978 -0.384758 -0.150221 -0.244529 -0.229565 -0.159618 -0.185354 0.246037 -0.770836 -0.861531 0.298779 0.215958 0.289039 0.289419 0.243959 0.224154 0.312208 0.243218 0.243685 0.258348 0.213022 0.253356 0.264281 0.271635 0.265679 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 18 19 S O N N N C C C C C C C C C C C C C C 0.216859 -0.264359 -0.033408 0.016240 0.023189 -0.003290 0.054395 0.547707 0.156682 -0.211019 -0.160604 0.092997 -0.000844 -0.229565 -0.159618 -0.185354 0.246037 -0.046110 -0.059935 0.00000 2.32402278e+00 1.77887795e+00 1.18093069e+00 2.57029943e+02 1.32353511e+01 1.48407421e+02 -3.89705062e+00 -5.70045347e+00 1.53591089e+02 -6.0023 -0.0017 -0.0017 -0.0013 3.6002 6.8473 21.8080 27.9816 31.8962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7972 27.9338 31.8427 34.4312 52.7801 55.9536 62.5087 76.8229 111.2154 120.1455 126.2532 168.1996 175.8593 193.5395 220.8358 237.2071 286.4494 309.1196 331.0747 339.3547 366.3395 387.2045 406.7271 447.3060 468.2906 482.3334 513.0137 534.2391 566.0005 577.8764 602.2069 618.0406 630.7348 662.3459 678.4167 727.6495 775.7276 818.1752 835.5943 846.3237 895.4968 951.3894 966.2182 968.2961 969.8387 983.9987 988.5376 1003.9188 1007.2747 1013.2522 1041.8094 1061.7103 1079.6424 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