Gaussian 09 GINC-KIMIK2023 CBGUSER 000292180 EM64L-G09RevD.01 10-Apr-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 272.23769999999985 0 1 AuxInfo=1/0/N:20,19,10,8,9,16,6,7,18,11,12,15,14,13,17,5,4,3,2,1/E:(4,5)(7,8)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:40SOO1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s5s12;s5s13;s15;s2s3s14;s1s16;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-535.inp" -scrdir="/scratch/" chk=000292180.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 000292180 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 32 16 16 14 14 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 16 16 18 19 19 19 20 20 20 13 18 17 19 17 6 7 11 14 15 33 8 21 22 9 23 24 10 25 26 10 27 28 29 30 12 31 32 13 14 15 17 16 18 34 35 20 36 37 38 39 40 1.7215 1.7628 1.384 1.4703 1.2129 1.5017 1.502 1.5012 1.4172 1.3741 1.0044 1.5372 1.111 1.1126 1.538 1.1116 1.1112 1.5337 1.1045 1.109 1.5337 1.1089 1.1046 1.1053 1.1062 1.4898 1.1194 1.1186 1.4044 1.4198 1.4333 1.4515 1.4415 1.3587 1.0788 1.078 1.5132 1.1038 1.1038 1.097 1.0984 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 17 6 6 7 14 14 15 4 4 4 8 8 21 4 4 4 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 4 4 4 12 12 31 11 11 13 1 1 12 5 5 12 5 5 13 15 15 18 2 2 3 1 1 16 2 2 2 20 20 36 19 19 19 38 38 39 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 7 11 11 15 33 33 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 12 31 32 31 32 32 13 14 14 12 15 15 12 17 17 13 16 16 18 34 34 3 14 14 16 35 35 20 36 37 36 37 37 38 39 40 39 40 40 92.334 116.4525 110.9892 110.4388 109.8502 107.5869 123.7084 128.7045 109.742 112.7142 107.6489 110.0737 109.5445 107.0179 109.6363 107.7943 112.8057 109.3929 109.9226 107.1948 111.0998 109.6589 109.2033 110.6231 109.636 106.5032 111.1212 109.2271 109.6497 109.5483 110.6123 106.5673 109.83 110.2041 110.1726 110.1815 110.1858 106.2118 110.2567 113.6851 108.5184 110.2552 108.02 105.8527 128.782 125.3202 105.862 141.9335 109.35 108.716 109.4894 122.6678 127.842 108.3448 137.3303 114.3246 110.7501 123.0454 126.2045 120.964 110.0762 128.9595 113.2377 119.2482 127.5137 103.9137 107.5697 107.5533 113.6898 113.6938 109.8918 111.0958 111.4822 111.475 107.8601 107.8536 106.8704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 18 18 13 13 19 19 17 17 17 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 15 15 33 33 14 14 33 33 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 4 4 31 31 32 32 11 11 14 14 11 11 13 13 1 1 12 12 5 5 12 12 5 5 13 13 15 15 34 34 2 2 2 36 36 36 37 37 37 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 13 13 18 18 17 17 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 12 15 16 35 3 14 20 36 37 8 21 22 8 21 22 9 23 24 9 23 24 12 31 32 12 31 32 12 17 12 17 13 16 13 16 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 13 14 13 14 13 14 1 15 1 15 5 17 5 17 5 16 5 16 2 3 2 3 18 34 18 34 1 35 1 35 38 39 40 38 39 40 38 39 40 179.7599 -0.5446 0.5182 -179.6803 -0.0909 -179.9283 -179.7815 -58.9427 59.383 60.0443 -63.0178 179.1988 -177.8758 59.0621 -58.7213 -60.0422 -179.04 62.8116 177.5357 58.5379 -59.6105 72.1607 -52.2318 -169.7164 -165.0915 70.5159 -46.9686 -0.2114 179.4832 179.6958 -0.6097 0.0448 179.8509 -179.8562 -0.0501 -57.5212 179.8805 63.5305 67.0844 -55.5139 -171.8638 -175.5043 61.8974 -54.4525 57.5995 -63.3722 -179.8078 175.6069 54.6351 -61.8004 -66.9456 172.0827 55.6471 55.1623 176.7295 -66.3897 177.2016 -61.2312 55.6496 -65.6348 55.9323 172.8132 -55.2349 -176.8155 66.3092 65.5478 -56.0329 -172.9081 -177.2697 61.1496 -55.7256 36.5908 -145.8998 162.9331 -19.5575 -81.8381 95.6713 -2.6765 177.6268 179.436 -0.2607 -177.6904 2.6352 0.2915 -179.3829 -179.6634 0.4808 0.1384 -179.7174 0.1563 -179.6644 179.7917 -0.029 -179.9043 0.0407 -0.1062 179.8388 -0.3185 179.8999 179.7386 -0.043 -179.9809 -59.6436 59.6947 63.3844 -176.2782 -56.9399 -63.364 56.9734 176.3117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 240 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 11751 LenP2D= 36734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.81D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00203 0.00494 0.00538 0.00591 0.00793 0.00899 0.01202 0.01462 0.01554 0.01581 0.01694 0.01760 0.01778 0.01872 0.01934 0.02014 0.02127 0.02243 0.02320 0.02918 0.03967 0.04011 0.04276 0.04583 0.04898 0.04982 0.05258 0.05323 0.05470 0.05599 0.05731 0.05819 0.05823 0.06028 0.06114 0.06539 0.06609 0.07893 0.07968 0.07984 0.08452 0.08877 0.08957 0.09123 0.09802 0.11190 0.11960 0.12414 0.13446 0.13570 0.14750 0.15230 0.15811 0.15959 0.15988 0.16008 0.16106 0.16153 0.18202 0.21008 0.21702 0.22326 0.22470 0.23370 0.24328 0.24426 0.24913 0.25046 0.25311 0.26106 0.26897 0.27287 0.27687 0.28290 0.28531 0.28793 0.30606 0.31167 0.31415 0.31697 0.31786 0.31956 0.32269 0.32446 0.32475 0.32575 0.32717 0.32774 0.32845 0.33116 0.33165 0.33189 0.33226 0.33236 0.33301 0.33851 0.33889 0.34062 0.34421 0.35941 0.36179 0.36369 0.36523 0.39137 0.39566 0.41083 0.41960 0.45524 0.47294 0.48297 0.48975 0.55030 0.92600 RFO step: Lambda=-4.79786346D-08. 1 2 0.00083623 0.00000066 0.00000041 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.39001 3.44254 2.68013 2.81612 2.38174 2.81033 2.80648 2.80520 2.66839 2.61518 1.92471 2.91363 2.12101 2.08831 2.91394 2.09071 2.12112 2.92198 2.09221 2.09194 2.92222 2.09234 2.09234 2.09112 2.09800 2.85232 2.10629 2.09540 2.68273 2.68796 2.68798 2.74758 2.71429 2.62255 2.06324 2.05897 2.88335 2.08845 2.08863 2.08873 2.08577 2.08568 1.55123 2.01679 1.94608 1.95940 1.96347 1.89647 2.13884 2.24787 1.93628 1.92955 1.89101 1.90938 1.92411 1.87243 1.93471 1.89071 1.94030 1.92099 1.90248 1.87370 1.93402 1.90861 1.89406 1.93200 1.91432 1.87963 1.93379 1.89573 1.90922 1.91114 1.93233 1.88049 1.92123 1.92983 1.90873 1.92850 1.90774 1.86689 1.93759 1.97711 1.87844 1.91567 1.90007 1.85124 2.21531 2.23178 1.83542 2.42722 1.94130 1.91466 1.90665 2.11820 2.25834 1.87158 2.40584 2.00576 1.93617 2.19248 2.15454 2.14025 1.92539 2.21755 1.99030 2.06452 2.22836 1.86639 1.89328 1.89226 1.96292 1.96182 1.88502 1.91560 1.93768 1.93662 1.88890 1.88919 1.89450 -3.14079 -0.00466 0.00452 -3.14015 -0.00366 3.13777 -3.09986 -0.97877 1.06411 1.03134 -1.09020 -3.13744 -3.03038 1.13127 -0.91597 -1.03322 3.14058 1.08582 3.03072 0.92133 -1.13343 1.30655 -0.85811 -2.89888 -2.76449 1.35404 -0.68673 -0.00202 3.14152 -3.14075 0.00278 0.00210 3.14141 3.14060 -0.00327 -0.98284 -3.11723 1.12005 1.15049 -0.98391 -3.02981 -3.07763 1.07116 -0.97475 0.98788 -1.11201 3.12295 3.07926 0.97937 -1.06886 -1.15326 3.03004 0.98181 0.93794 3.07365 -1.15824 3.05864 -1.08884 0.96246 -1.15286 0.98285 3.03415 -0.94047 -3.07697 1.15630 1.15022 -0.98628 -3.03619 -3.06201 1.08468 -0.96524 0.47941 -2.70776 2.67865 -0.50852 -1.58531 1.51071 -0.04246 3.10453 3.13640 0.00021 -3.10277 0.03668 0.00108 3.14053 -3.13924 0.00404 -0.00144 -3.14135 -0.01605 3.12537 3.12792 -0.01385 -3.13982 0.00229 -0.00062 3.14149 -0.00309 -3.14126 3.13800 -0.00017 -3.13984 -1.05231 1.05612 1.06684 -3.12882 -1.02038 -1.06522 1.02231 3.13074 -0.00004 0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 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 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00004 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 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 0.00002 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 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00022 0.00006 0.00003 0.00006 0.00022 0.00019 0.00022 0.00010 0.00006 0.00003 -0.00003 -0.00007 -0.00010 0.00008 0.00013 0.00008 0.00013 -0.00016 -0.00005 -0.00016 -0.00005 -0.00011 -0.00009 -0.00008 -0.00014 -0.00012 -0.00012 -0.00007 -0.00005 -0.00005 -0.00008 -0.00005 -0.00004 -0.00008 -0.00005 -0.00003 -0.00006 -0.00003 -0.00001 0.00009 0.00014 0.00016 -0.00001 0.00004 0.00006 0.00004 0.00009 0.00011 0.00002 -0.00001 -0.00003 -0.00003 -0.00006 -0.00008 0.00000 -0.00002 -0.00005 0.00037 0.00046 0.00041 0.00049 0.00044 0.00053 -0.00011 -0.00006 -0.00018 -0.00013 -0.00004 -0.00009 0.00003 -0.00002 0.00022 0.00014 0.00018 0.00010 -0.00014 -0.00030 -0.00008 -0.00024 -0.00017 -0.00015 -0.00005 -0.00003 -0.00006 0.00001 -0.00008 -0.00002 0.00024 0.00022 0.00021 0.00017 0.00016 0.00015 0.00020 0.00019 0.00018 -0.00013 0.00003 -0.00005 -0.00001 -0.00007 -0.00007 -0.00006 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 0.00001 0.00002 0.00007 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00007 0.00009 0.00004 0.00007 0.00001 0.00002 -0.00003 0.00003 0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00004 0.00001 0.00004 -0.00002 -0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00004 0.00005 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00008 0.00008 0.00004 -0.00008 0.00005 -0.00003 -0.00007 0.00010 -0.00003 0.00004 -0.00003 0.00007 -0.00008 0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00001 -0.00011 -0.00002 -0.00005 -0.00025 -0.00036 0.00231 0.00240 0.00244 -0.00014 -0.00018 -0.00017 0.00005 0.00001 0.00002 0.00014 0.00013 0.00015 -0.00004 -0.00004 -0.00002 -0.00042 -0.00046 -0.00043 -0.00021 -0.00025 -0.00022 0.00063 0.00032 0.00037 0.00006 -0.00064 -0.00024 -0.00037 0.00003 0.00007 0.00006 0.00008 0.00010 0.00010 0.00012 0.00005 0.00005 0.00006 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 -0.00012 -0.00013 -0.00011 0.00004 0.00004 0.00001 0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00004 -0.00003 -0.00001 0.00075 0.00068 0.00083 0.00076 0.00076 0.00069 -0.00023 -0.00011 -0.00017 -0.00005 -0.00028 0.00006 -0.00034 0.00000 0.00052 0.00022 0.00043 0.00014 -0.00002 -0.00014 -0.00040 -0.00052 -0.00066 -0.00040 -0.00024 0.00002 0.00015 0.00017 -0.00011 -0.00008 0.00028 0.00028 0.00023 0.00021 0.00021 0.00015 0.00018 0.00018 0.00013 3.38987 3.44257 2.68008 2.81611 2.38167 2.81026 2.80641 2.80517 2.66837 2.61516 1.92471 2.91364 2.12100 2.08833 2.91396 2.09073 2.12112 2.92197 2.09221 2.09194 2.92221 2.09234 2.09234 2.09113 2.09800 2.85234 2.10629 2.09542 2.68275 2.68797 2.68800 2.74765 2.71430 2.62255 2.06325 2.05897 2.88332 2.08843 2.08865 2.08872 2.08578 2.08569 1.55126 2.01686 1.94617 1.95943 1.96354 1.89648 2.13885 2.24785 1.93631 1.92957 1.89103 1.90938 1.92407 1.87240 1.93475 1.89072 1.94034 1.92097 1.90245 1.87366 1.93403 1.90860 1.89407 1.93200 1.91432 1.87962 1.93378 1.89574 1.90923 1.91114 1.93234 1.88047 1.92122 1.92982 1.90875 1.92850 1.90775 1.86686 1.93763 1.97716 1.87843 1.91565 1.90005 1.85120 2.21529 2.23177 1.83544 2.42724 1.94132 1.91462 1.90663 2.11821 2.25834 1.87160 2.40583 2.00575 1.93617 2.19240 2.15462 2.14028 1.92531 2.21759 1.99027 2.06445 2.22846 1.86636 1.89332 1.89222 1.96299 1.96174 1.88505 1.91565 1.93767 1.93664 1.88888 1.88920 1.89446 -3.14078 -0.00476 0.00450 -3.14020 -0.00391 3.13741 -3.09756 -0.97637 1.06655 1.03120 -1.09038 -3.13761 -3.03033 1.13128 -0.91595 -1.03308 3.14072 1.08598 3.03068 0.92129 -1.13345 1.30613 -0.85856 -2.89931 -2.76470 1.35379 -0.68695 -0.00139 -3.14135 -3.14038 0.00285 0.00145 3.14117 3.14023 -0.00324 -0.98277 -3.11717 1.12013 1.15059 -0.98381 -3.02970 -3.07758 1.07121 -0.97468 0.98781 -1.11208 3.12289 3.07921 0.97932 -1.06890 -1.15338 3.02991 0.98170 0.93798 3.07369 -1.15822 3.05867 -1.08880 0.96247 -1.15284 0.98287 3.03415 -0.94050 -3.07699 1.15630 1.15019 -0.98630 -3.03619 -3.06205 1.08465 -0.96524 0.48016 -2.70708 2.67948 -0.50776 -1.58455 1.51139 -0.04269 3.10442 3.13623 0.00016 -3.10305 0.03674 0.00074 3.14052 -3.13872 0.00426 -0.00101 -3.14121 -0.01608 3.12523 3.12752 -0.01436 -3.14048 0.00189 -0.00086 3.14151 -0.00294 -3.14109 3.13789 -0.00025 -3.13956 -1.05203 1.05635 1.06705 -3.12861 -1.02023 -1.06504 1.02248 3.13087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.004757 0.000836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.284496e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 16 16 18 19 19 19 20 20 20 13 18 17 19 17 6 7 11 14 15 33 8 21 22 9 23 24 10 25 26 10 27 28 29 30 12 31 32 13 14 15 17 16 18 34 35 20 36 37 38 39 40 1.7939 1.8217 1.4183 1.4902 1.2604 1.4872 1.4851 1.4844 1.412 1.3839 1.0185 1.5418 1.1224 1.1051 1.542 1.1064 1.1224 1.5462 1.1071 1.107 1.5464 1.1072 1.1072 1.1066 1.1102 1.5094 1.1146 1.1088 1.4196 1.4224 1.4224 1.454 1.4363 1.3878 1.0918 1.0896 1.5258 1.1052 1.1053 1.1053 1.1037 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 17 6 6 7 14 14 15 4 4 4 8 8 21 4 4 4 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 4 4 4 12 12 31 11 11 13 1 1 12 5 5 12 5 5 13 15 15 18 2 2 3 1 1 16 2 2 2 20 20 36 19 19 19 38 38 39 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 7 11 11 15 33 33 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 12 31 32 31 32 32 13 14 14 12 15 15 12 17 17 13 16 16 18 34 34 3 14 14 16 35 35 20 36 37 36 37 37 38 39 40 39 40 40 88.8791 115.5538 111.5024 112.2651 112.4988 108.6597 122.5463 128.7937 110.9409 110.5552 108.3467 109.3993 110.2436 107.2822 110.8508 108.3299 111.1713 110.0644 109.004 107.3551 110.8114 109.3552 108.5217 110.6953 109.6824 107.6949 110.7981 108.6176 109.3902 109.5 110.7144 107.7441 110.0782 110.5709 109.362 110.4948 109.3054 106.9649 111.0155 113.2801 107.6267 109.7599 108.8659 106.0683 126.9279 127.8713 105.1619 139.0695 111.2282 109.7018 109.2429 121.3638 129.3932 107.2336 137.8446 114.9217 110.9343 125.6197 123.446 122.6271 110.3167 127.0562 114.0358 118.2884 127.6756 106.9361 108.4768 108.4182 112.4673 112.4043 108.0036 109.7559 111.0211 110.9604 108.2262 108.2429 108.5466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 18 18 13 13 19 19 17 17 17 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 15 15 33 33 14 14 33 33 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 4 4 31 31 32 32 11 11 14 14 11 11 13 13 1 1 12 12 5 5 12 12 5 5 13 13 15 15 34 34 2 2 2 36 36 36 37 37 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 13 13 18 18 17 17 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 12 15 16 35 3 14 20 36 37 8 21 22 8 21 22 9 23 24 9 23 24 12 31 32 12 31 32 12 17 12 17 13 16 13 16 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 13 14 13 14 13 14 1 15 1 15 5 17 5 17 5 16 5 16 2 3 2 3 18 34 18 34 1 35 1 35 38 39 40 38 39 40 38 39 -179.9542 -0.2667 0.259 -179.9173 -0.2096 179.7811 -177.6091 -56.0792 60.969 59.0915 -62.4638 -179.762 -173.628 64.8168 -52.4815 -59.1989 179.9422 62.2131 173.6472 52.7884 -64.9408 74.8597 -49.1659 -166.0935 -158.3937 77.5807 -39.3468 -0.1157 -180.0043 -179.9519 0.1595 0.1201 179.9896 179.943 -0.1875 -56.3125 -178.6042 64.174 65.918 -56.3737 -173.5955 -176.3353 61.373 -55.8488 56.6014 -63.7132 178.9318 176.4285 56.1138 -61.2412 -66.0769 173.6085 56.2535 53.7401 176.1072 -66.3621 175.247 -62.3859 55.1448 -66.0541 56.313 173.8437 -53.8852 -176.2972 66.2513 65.9025 -56.5096 -173.9611 -175.4403 62.1476 -55.3039 27.4682 -155.1432 153.4754 -29.136 -90.8316 86.557 -2.4328 177.8766 179.7027 0.0121 -177.7754 2.1015 0.0621 179.9389 -179.865 0.2315 -0.0825 -179.9859 -0.9197 179.0705 179.2164 -0.7934 -179.8984 0.1314 -0.0358 179.994 -0.1771 -179.9809 179.7939 -0.0099 -179.8997 -60.2931 60.5113 61.1253 -179.2681 -58.4637 -61.0327 58.5738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.23769999999985 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2.311065 3.093622 3.767195 4.403117 4.913102 5.301537 1.509382 0.000000 1.793914 4.536511 4.437780 2.965906 2.259387 3.481737 4.313067 4.425078 5.122663 5.468151 2.620766 1.419639 0.000000 4.049265 2.357416 2.431263 3.808067 1.412049 4.222591 5.066118 5.609039 6.287088 6.595425 2.633906 1.422406 2.257189 0.000000 2.662566 4.054096 4.702486 4.338682 1.383894 4.680580 5.712007 5.629155 6.535699 6.796663 3.788447 2.323828 1.422419 2.271448 0.000000 2.702609 5.289404 6.133707 5.290904 2.631612 5.559036 6.621638 6.213777 7.205876 7.422028 5.010778 3.639553 2.410017 3.702852 1.436342 0.000000 5.467774 1.418263 1.260364 4.631529 2.498995 4.984459 5.705099 6.486048 7.071450 7.364533 3.272715 2.600430 3.687596 1.453955 3.651889 5.052221 0.000000 1.821714 6.380150 6.840202 4.966620 3.701483 5.261571 6.170190 5.610328 6.492415 6.726716 5.054799 3.947649 2.531583 4.463662 2.326690 1.387794 5.903128 0.000000 7.759050 1.490226 2.755207 7.051547 4.173476 7.273556 8.054947 8.781064 9.458106 9.684220 5.684048 5.035515 5.966699 3.730534 5.544180 6.767567 2.460817 7.870347 0.000000 8.633437 2.423547 4.248912 8.350139 4.806103 8.530782 9.436523 9.996900 10.803407 11.000312 7.011849 6.166567 6.879812 4.769166 6.177616 7.203392 3.739558 8.446059 1.525802 0.000000 4.841356 6.249550 4.741507 2.154889 5.533795 1.122390 2.748565 2.187825 3.359209 2.834147 2.781128 3.622775 4.314366 4.549125 5.428538 6.436725 5.000169 6.277381 7.119696 8.447783 0.000000 3.422682 5.587707 4.715367 2.113641 4.254543 1.105088 3.401404 2.185762 3.930097 3.503379 2.641989 2.699448 2.926477 3.636163 3.914721 4.773127 4.502404 4.628968 6.726134 7.870928 1.793860 0.000000 4.524203 7.165509 5.485749 2.112598 6.151728 3.402860 1.106357 3.932199 2.184565 3.503215 2.647083 3.901581 4.436056 5.164732 5.805991 6.706178 5.788585 6.263153 8.112927 9.481533 3.745116 4.213395 0.000000 5.368910 7.173087 5.231687 2.160917 6.539540 2.755350 1.122450 3.360508 2.182851 2.829593 2.793726 4.246687 5.045801 5.384320 6.385056 7.419702 5.759961 7.094258 7.961042 9.411167 2.569705 3.751140 1.795767 0.000000 4.833507 8.066594 6.981435 3.446171 6.718584 2.175893 3.929912 1.107150 3.503314 2.196959 4.633948 5.093882 5.112151 6.152186 6.169864 6.705778 6.956351 6.163302 9.117645 10.288719 2.488505 2.525404 4.974245 4.168144 0.000000 3.337319 7.848022 6.917870 2.764293 6.059822 2.164965 3.351976 1.107006 2.823001 2.183886 4.097022 4.403124 4.075742 5.651527 5.236633 5.596878 6.722322 4.814814 9.070843 10.201307 3.093096 2.476773 4.166201 4.050348 1.787818 0.000000 4.076156 8.615575 7.264606 2.759248 7.008383 3.346356 2.166515 2.819135 1.107220 2.181808 4.095310 4.934728 4.855499 6.354306 6.242008 6.727552 7.313791 5.861168 9.757314 11.028591 4.045577 4.159672 2.478064 3.090728 3.842536 2.656398 0.000000 5.689454 9.266495 7.541209 3.443871 8.094713 3.930339 2.176537 3.503618 1.107217 2.197368 4.635661 5.842292 6.131338 7.193162 7.552395 8.237784 7.878471 7.505712 10.218249 11.608377 4.169431 4.973405 2.523206 2.482269 4.359154 3.845727 1.788606 0.000000 5.543877 9.678034 8.265526 3.939459 8.238152 3.506341 3.505916 2.194941 2.194086 1.106572 5.396259 6.245581 6.243964 7.559962 7.542468 8.010575 8.400890 7.175199 10.733570 12.021081 3.850621 4.351239 4.349813 3.844135 2.561849 2.507645 2.505096 2.559607 0.000000 5.916941 8.795647 7.127332 3.378311 7.816205 2.832971 2.831159 2.182134 2.181515 1.110212 4.617774 5.706009 6.100169 6.900901 7.408173 8.166633 7.474786 7.596509 9.677103 11.046508 2.668286 3.845125 3.843417 2.661119 2.499106 3.096060 3.094247 2.499658 1.781574 0.000000 4.682908 4.374129 2.540304 2.180317 4.142302 2.700376 2.922850 4.183507 4.334804 4.678232 1.114601 2.158266 3.467181 2.813867 4.448082 5.768127 2.968148 5.959821 5.195777 6.618741 2.552814 2.883247 3.236981 2.809195 4.820424 4.685202 4.825835 5.047397 5.769810 4.676366 0.000000 4.072745 4.978788 3.442783 2.104751 4.242174 3.393600 2.542011 4.596653 3.988042 4.858381 1.108837 2.142458 3.134725 3.119937 4.262302 5.443850 3.631175 5.455665 5.940549 7.274988 3.687565 3.698593 2.241510 2.894921 5.506215 4.801510 4.190951 4.620476 5.860997 5.128839 1.776517 0.000000 4.806714 2.369276 4.003176 5.698021 1.018511 5.951394 7.044712 7.169257 8.125833 8.346079 4.700178 3.278039 3.256245 2.139785 2.172256 3.091497 2.743587 4.348510 3.774607 4.113252 6.382172 5.126156 7.117447 7.464515 7.586325 7.007953 8.026640 9.095747 9.212801 8.753045 4.939062 5.125078 0.000000 3.753771 5.568853 6.766828 6.356853 3.098414 6.566983 7.702650 7.218583 8.293485 8.471775 6.001697 4.570101 3.446590 4.379035 2.254289 1.091817 5.597403 2.188210 6.991928 7.197629 7.406197 5.717079 7.776160 8.479220 7.638191 6.592464 7.804884 9.328122 9.039322 9.207552 6.693387 6.422475 3.217354 0.000000 2.527269 7.423153 7.929230 5.800977 4.738947 6.048240 6.912321 6.171925 7.042728 7.244082 6.038843 5.008893 3.589256 5.551690 3.383235 2.227434 6.988177 1.089562 8.912271 9.421434 7.106241 5.457764 6.998010 7.890590 6.680179 5.254870 6.297282 8.024786 7.548896 8.186477 6.973377 6.408085 5.308462 2.655924 0.000000 8.036309 2.118027 2.660166 7.123515 4.653241 7.526465 7.972150 9.059550 9.444310 9.817490 5.681638 5.220416 6.257371 4.034132 5.976996 7.248490 2.693055 8.281620 1.105158 2.199606 7.346521 7.116365 7.907532 7.833453 9.491563 9.377200 9.766074 10.118297 10.892406 9.785088 5.179749 5.742664 4.371321 7.542324 9.336801 0.000000 8.052567 2.117347 2.723482 7.020276 4.661408 7.061989 7.992688 8.561902 9.368022 9.456587 5.733444 5.248156 6.276092 4.057107 5.985239 7.250706 2.728188 8.288567 1.105257 2.198903 6.759099 6.537799 8.173888 7.777542 8.795622 8.963720 9.771426 10.112753 10.509708 9.341586 5.072432 6.114296 4.369877 7.537585 9.341697 1.788303 0.000000 9.682502 3.394953 4.883105 9.205403 5.887100 9.371048 10.219966 10.858651 11.621485 11.812334 7.844499 7.118118 7.913644 5.750603 7.264397 8.307589 4.596348 9.543446 2.165613 1.105307 9.192988 8.757323 10.259571 10.104693 11.125032 11.129356 11.908682 12.381927 12.853263 11.783505 7.352965 8.071280 5.216726 8.297791 10.524111 2.547473 2.546006 0.000000 8.566517 2.681053 4.696096 8.480482 4.725061 8.499535 9.670980 9.904247 10.956231 11.021149 7.245133 6.283412 6.863091 4.881194 6.047198 6.965643 4.035652 8.245022 2.180486 1.103740 8.444604 7.733517 9.815697 9.682544 10.100645 10.076053 11.158313 11.824029 12.002789 11.090108 6.877787 7.650540 3.947206 6.871859 9.179868 3.115024 2.548992 1.789716 0.000000 8.552417 2.681939 4.659491 8.566958 4.718178 8.890625 9.654486 10.339074 11.022282 11.333585 7.204658 6.261016 6.847040 4.862868 6.040328 6.964820 4.012256 8.239469 2.179686 1.103692 8.923112 8.230155 9.595072 9.727918 10.714059 10.447233 11.154384 11.829312 12.340635 11.467399 6.957770 7.356786 3.950119 6.878666 9.176388 2.548261 3.113995 1.789866 1.792019 0.000000 0.4548246 0.1837660 0.1400057 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= 238 238 238 238 238 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 11688 LenP2D= 36475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.17D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 238 238 238 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1239.98489586208 -1240.01042964455 -0.025533782463 -1240.29327437513 -0.282844730584 -1240.17525209737 0.118022277759 -1240.39579355906 -0.220541461687 -1240.40668221288 -0.010888653824 -1240.40782139040 -0.001139177522 -1240.40795443155 -0.000133041144 -1240.40796644145 -0.000012009903 -1240.40802234670 -0.000055905250 -1240.40802174032 0.000000606381 -1240.40802285117 -0.000001110852 -1240.40802301577 -0.000000164601 -1240.40802305961 -0.000000043839 -1240.40802306329 -0.000000003683 -1240.40802306366 -0.000000000370 -1240.40802306366 0.000000000006 -1240.40802306370 -0.000000000039 -1240.40802306 18 1.235963438261e+03 -6.315356070612e+03 2.136067823011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.67796048e-01 4.54572805e-01 4.40256691e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 7 7 6 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 1 1 1 1 1 0.051637244 0.001892134 -0.009935839 -0.011334439 0.019008168 0.006104944 0.024817948 -0.066840325 -0.018017755 -0.006055764 -0.014746605 -0.003503449 0.011722359 -0.012596287 -0.005007185 0.000423181 0.014300226 -0.001773513 0.002100599 0.013727542 -0.002402349 -0.000789624 0.003318733 0.005265575 0.003926263 -0.000589857 -0.005178311 0.005455444 -0.000324392 0.002661587 0.007996226 -0.004110151 -0.005712923 -0.011551883 -0.007719816 0.001879403 -0.032170032 0.003270760 0.007210230 0.002893170 0.004486627 -0.000225649 0.005348980 0.007485321 0.000240652 -0.028284449 -0.018026556 0.002418697 -0.009037318 0.053798049 0.011902159 0.009671858 0.013235837 0.000364842 0.000924112 0.002243785 0.000242158 -0.008485004 -0.000573754 0.001699569 -0.001097815 -0.005546869 -0.002247019 0.001871048 -0.003046455 -0.002152628 -0.001098763 -0.000692697 0.002696508 -0.002755265 -0.004170228 0.002699731 -0.000827891 -0.001244804 0.002021659 -0.001158654 -0.000971586 -0.001476914 -0.002079536 -0.000290130 0.000556260 0.000700187 -0.002106453 -0.001189257 0.001287783 0.000341587 0.000361268 -0.001875001 -0.002062507 -0.000269965 0.003244963 0.003573794 0.000288847 0.003312517 -0.000787621 0.005133467 -0.011873267 0.001159323 0.002741934 -0.004119392 0.008305339 0.002474873 0.004249344 0.006123019 0.000376941 -0.002353201 -0.003677667 0.000987525 -0.002832069 -0.003314708 -0.001134800 -0.003829699 -0.004056643 0.000084021 0.001886477 -0.000122871 0.003986404 0.000139363 0.001348737 -0.004171699 0.066840325 0.011737590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1240.42212836107 -1240.42213748067 -0.000009119603 -1240.42213719237 0.000000288302 -1240.42213755185 -0.000000359482 -1240.42213757239 -0.000000020539 -1240.42213757667 -0.000000004286 -1240.42213757698 -0.000000000309 -1240.42213757698 0.000000000003 -1240.42213757698 0.000000000001 -1240.42213758 9 1.235221715709e+03 -6.291474745082e+03 2.124587642971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74108 1.22727 0.97898 1.00550 1.10004 0.86525 1.79726 1.78998 1.80708 0.21045 0.21164 0.20945 0.69207 0.59689 0.81032 0.54262 0.32305 0.84266 1.13239 0.85931 0.94573 0.90737 0.98825 1.16178 1.26553 0.18863 0.39277 0.47674 1.13252 0.85917 0.97383 0.86303 1.27783 1.05457 1.04385 0.44142 0.22592 0.38514 1.15941 0.83085 0.82989 0.76597 0.90499 1.18643 0.91473 0.08070 0.37900 0.03698 1.15912 0.83114 0.82625 0.72785 1.00869 0.97256 1.14077 0.17336 0.14825 0.43320 1.17434 0.81420 0.73055 0.63379 0.91232 0.92602 0.78960 0.11045 0.20917 0.06110 1.17435 0.81421 0.73189 0.62613 0.84885 0.88101 0.89525 0.04737 0.17451 0.16101 1.17429 0.81422 0.72360 0.62815 0.85047 0.90771 0.90213 0.05190 0.18215 0.16501 1.17429 0.81422 0.72374 0.62487 0.86792 0.92032 0.87082 0.09894 0.19266 0.10433 1.17431 0.81428 0.72397 0.61372 0.89537 0.89934 0.85781 0.17519 0.17163 0.07276 1.17428 0.81413 0.72806 0.67643 0.80736 0.91596 0.93320 0.05398 0.17273 0.19219 1.17434 0.81385 0.75373 0.36928 0.89547 0.89906 0.80308 -0.14997 -0.23268 0.19204 1.17425 0.81380 0.72010 0.84644 0.83823 0.91979 0.87236 0.06558 -0.01455 0.29357 1.17424 0.81392 0.74516 0.43772 0.91499 0.80701 0.89066 0.02418 -0.01637 0.22500 1.17430 0.81408 0.76015 0.25160 0.83765 0.91723 0.84906 0.02020 -0.12370 0.18502 1.17433 0.81423 0.74658 0.48455 0.91021 0.90129 0.82205 0.02608 0.11534 0.24457 1.17456 0.81378 0.79461 0.24003 0.81409 0.89104 0.75973 0.08630 0.08930 0.17268 1.17447 0.81414 0.75273 0.66098 0.88634 0.88259 0.80625 0.07113 0.15394 0.29749 1.17444 0.81423 0.75003 0.59521 0.77703 0.81984 0.97723 0.02332 0.08637 0.19245 1.17422 0.81436 0.72593 0.68183 0.87551 0.91308 0.93060 0.13984 0.19776 0.22431 0.51063 0.31081 0.51685 0.25328 0.51726 0.27187 0.51084 0.31972 0.51394 0.29518 0.51135 0.27733 0.51195 0.28154 0.51399 0.29624 0.51564 0.27209 0.51307 0.29890 0.50752 0.24997 0.51080 0.26261 0.48411 0.17733 0.51066 0.23868 0.50800 0.23669 0.51291 0.25842 0.51338 0.25961 0.50734 0.27846 0.50907 0.26412 0.50902 0.26386 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O N N C 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 H H H H H 0.248409 -0.318516 -0.257282 -0.088950 -0.421193 -0.361557 -0.354579 -0.399639 -0.392100 -0.398385 -0.468302 0.481786 -0.529577 -0.016513 0.314412 -0.239228 0.163882 -0.500054 -0.210149 -0.677445 0.178561 0.229864 0.210868 0.169437 0.190882 0.211319 0.206510 0.189769 0.212277 0.188031 0.242510 0.226596 0.338568 0.250664 0.255315 0.228670 0.227014 0.214204 0.226806 0.227116 0.00000 -8.35212756e-01 5.77791927e-01 3.84503240e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1229 1.4686 0.9773 2.7602 -104.9527 -120.9888 -127.2445 -4.5379 -2.4768 1.4035 12.7760 -3.2601 -9.5159 -4.5379 -2.4768 1.4035 -144.3594 50.3240 -30.8557 -13.3896 -25.4947 -1.1516 -12.6007 -15.8816 6.7740 3.1106 -6462.1651 -2540.3573 -509.4009 125.0544 -72.1633 -40.9995 -19.6731 -53.2011 -55.3311 -1529.4043 -1265.2122 -572.4244 -11.0378 -42.9921 -20.6292 0 -1240.4221376 4.241E-9 1.895E-5 9.4986184,-2.4238146,-7.0748037,-3.3738411,-1.8414288,1.0434536 C01 [X(C15H20N2O2S1)] -0.8352128 0.5777919 0.3845032 @ -0.000035228 -0.000032979 0.000000342 0.000023862 0.000007177 0.000013334 -0.000007211 0.000040754 0.000007896 -0.000000863 -0.000054820 0.000004652 0.000039878 -0.000019352 0.000033745 -0.000006795 0.000019516 -0.000026911 -0.000016554 0.000022875 0.000017359 0.000007780 -0.000000272 0.000002539 0.000004759 -0.000007119 -0.000000521 -0.000002400 0.000004612 -0.000000759 0.000021976 0.000005735 0.000015994 -0.000026997 -0.000009459 0.000025162 0.000072904 0.000039357 -0.000006977 0.000003433 0.000049760 -0.000042719 -0.000047783 -0.000004523 -0.000037843 0.000006722 0.000013627 -0.000032192 -0.000036287 -0.000081482 -0.000003691 0.000005637 0.000014844 -0.000001136 -0.000000116 0.000008344 0.000001175 0.000005867 -0.000014829 -0.000006715 0.000000249 0.000003284 0.000001877 0.000003049 0.000002747 0.000005974 0.000000751 -0.000009026 -0.000001979 -0.000001082 -0.000006925 0.000002851 0.000001120 0.000003357 0.000003862 -0.000001892 0.000000526 -0.000003275 -0.000001467 -0.000004976 -0.000005429 0.000000871 -0.000006969 -0.000002011 0.000004208 -0.000002345 0.000001322 0.000000830 -0.000004934 0.000003232 -0.000004753 -0.000000648 -0.000005401 -0.000003414 -0.000007318 -0.000002461 -0.000002557 0.000007381 0.000019256 -0.000016525 -0.000003396 -0.000005935 0.000018659 -0.000003126 -0.000010622 -0.000000915 -0.000002170 0.000005095 -0.000009627 0.000004491 0.000011142 -0.000001097 0.000006700 0.000009625 0.000003582 0.000012811 0.000012096 -0.000002576 0.000008767 -0.000001951 272.23769999999985 AuxInfo=1/0/N:20,19,10,8,9,16,6,7,18,11,12,15,14,13,17,5,4,3,2,1/E:(4,5)(7,8)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:40SOO1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s5s12;s5s13;s15;s2s3s14;s1s16;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000292180 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H20N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.23769999999985 0 1 AuxInfo=1/0/N:20,19,10,8,9,16,6,7,18,11,12,15,14,13,17,5,4,3,2,1/E:(4,5)(7,8)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:40SOO1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s5s12;s5s13;s15;s2s3s14;s1s16;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1397.inp" -scrdir="/scratch/" chk=000292180-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 000292180 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 32 16 16 14 14 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000033 0.038808 0.013429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.727665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.2432045752 248 572 248 78 78 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.23769999999985 AuxInfo=1/0/N:20,19,10,8,9,16,6,7,18,11,12,15,14,13,17,5,4,3,2,1/E:(4,5)(7,8)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:40SOO1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s5s12;s5s13;s15;s2s3s14;s1s16;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.319905 0.000000 6.129062 2.351074 0.000000 3.300348 5.958639 4.581314 0.000000 3.888947 2.684276 3.685588 4.712484 0.000000 3.770555 6.215596 4.963268 1.487165 5.029951 0.000000 4.396263 7.095814 5.403580 1.485122 6.066828 2.456898 0.000000 4.084309 7.679137 6.504016 2.495578 6.233407 1.541827 2.934012 0.000000 4.682207 8.428693 6.856281 2.492695 7.120380 2.932696 1.541988 2.534534 0.000000 5.033288 8.666968 7.180570 2.944463 7.374188 2.542079 2.542116 1.546243 1.546375 0.000000 3.682280 4.642842 3.194022 1.484449 3.780500 2.467417 2.469090 3.828349 3.828340 4.361989 0.000000 3.013569 3.744129 3.117596 2.467566 2.311065 3.093622 3.767195 4.403118 4.913103 5.301537 1.509383 0.000000 1.793914 4.536510 4.437780 2.965907 2.259388 3.481737 4.313067 4.425079 5.122663 5.468152 2.620766 1.419639 0.000000 4.049265 2.357415 2.431263 3.808068 1.412049 4.222591 5.066118 5.609039 6.287088 6.595425 2.633907 1.422406 2.257189 0.000000 2.662566 4.054096 4.702487 4.338682 1.383894 4.680580 5.712007 5.629155 6.535698 6.796663 3.788447 2.323827 1.422419 2.271449 0.000000 2.702609 5.289404 6.133707 5.290905 2.631612 5.559036 6.621638 6.213777 7.205876 7.422028 5.010778 3.639553 2.410017 3.702853 1.436343 0.000000 5.467774 1.418263 1.260365 4.631529 2.498995 4.984459 5.705099 6.486048 7.071450 7.364533 3.272716 2.600430 3.687596 1.453955 3.651889 5.052222 0.000000 1.821714 6.380150 6.840203 4.966621 3.701483 5.261571 6.170190 5.610329 6.492415 6.726717 5.054799 3.947649 2.531584 4.463663 2.326690 1.387794 5.903129 0.000000 7.759051 1.490226 2.755208 7.051548 4.173476 7.273556 8.054947 8.781064 9.458106 9.684220 5.684049 5.035515 5.966699 3.730534 5.544180 6.767567 2.460817 7.870348 0.000000 8.633437 2.423548 4.248912 8.350140 4.806103 8.530782 9.436523 9.996901 10.803407 11.000312 7.011849 6.166567 6.879812 4.769166 6.177616 7.203393 3.739558 8.446059 1.525802 0.000000 4.841356 6.249549 4.741507 2.154889 5.533795 1.122390 2.748564 2.187825 3.359209 2.834146 2.781128 3.622776 4.314366 4.549125 5.428538 6.436725 5.000169 6.277381 7.119696 8.447783 0.000000 3.422682 5.587707 4.715368 2.113641 4.254543 1.105087 3.401404 2.185762 3.930097 3.503379 2.641989 2.699448 2.926477 3.636163 3.914721 4.773128 4.502404 4.628968 6.726135 7.870929 1.793860 0.000000 4.524204 7.165509 5.485749 2.112598 6.151728 3.402861 1.106358 3.932199 2.184564 3.503216 2.647083 3.901582 4.436056 5.164732 5.805991 6.706178 5.788585 6.263153 8.112928 9.481533 3.745116 4.213395 0.000000 5.368910 7.173087 5.231687 2.160917 6.539540 2.755351 1.122450 3.360508 2.182851 2.829592 2.793726 4.246688 5.045801 5.384320 6.385056 7.419702 5.759961 7.094258 7.961043 9.411168 2.569705 3.751140 1.795768 0.000000 4.833507 8.066594 6.981435 3.446171 6.718584 2.175893 3.929912 1.107150 3.503315 2.196959 4.633948 5.093883 5.112151 6.152186 6.169864 6.705778 6.956350 6.163303 9.117645 10.288719 2.488504 2.525404 4.974246 4.168144 0.000000 3.337319 7.848021 6.917870 2.764293 6.059822 2.164964 3.351976 1.107006 2.823001 2.183886 4.097021 4.403124 4.075742 5.651527 5.236633 5.596878 6.722322 4.814814 9.070843 10.201306 3.093096 2.476773 4.166201 4.050347 1.787818 0.000000 4.076157 8.615575 7.264607 2.759248 7.008384 3.346357 2.166516 2.819136 1.107220 2.181809 4.095310 4.934728 4.855500 6.354306 6.242009 6.727552 7.313791 5.861168 9.757314 11.028591 4.045577 4.159672 2.478064 3.090728 3.842536 2.656398 0.000000 5.689454 9.266495 7.541209 3.443871 8.094714 3.930340 2.176538 3.503618 1.107217 2.197369 4.635661 5.842293 6.131339 7.193163 7.552395 8.237784 7.878471 7.505712 10.218250 11.608377 4.169432 4.973405 2.523206 2.482269 4.359155 3.845727 1.788606 0.000000 5.543876 9.678034 8.265526 3.939459 8.238152 3.506341 3.505916 2.194941 2.194086 1.106572 5.396258 6.245581 6.243964 7.559962 7.542468 8.010575 8.400890 7.175198 10.733570 12.021081 3.850620 4.351238 4.349813 3.844135 2.561849 2.507644 2.505095 2.559607 0.000000 5.916941 8.795647 7.127332 3.378311 7.816205 2.832971 2.831160 2.182133 2.181516 1.110212 4.617773 5.706010 6.100170 6.900901 7.408173 8.166634 7.474785 7.596509 9.677104 11.046508 2.668285 3.845124 3.843418 2.661119 2.499106 3.096060 3.094248 2.499659 1.781574 0.000000 4.682908 4.374129 2.540304 2.180318 4.142303 2.700376 2.922850 4.183508 4.334804 4.678232 1.114602 2.158267 3.467181 2.813867 4.448082 5.768127 2.968148 5.959822 5.195777 6.618741 2.552814 2.883247 3.236982 2.809195 4.820424 4.685202 4.825836 5.047397 5.769810 4.676366 0.000000 4.072745 4.978787 3.442783 2.104752 4.242175 3.393600 2.542011 4.596654 3.988041 4.858381 1.108837 2.142458 3.134725 3.119937 4.262302 5.443850 3.631175 5.455665 5.940549 7.274988 3.687565 3.698593 2.241511 2.894921 5.506215 4.801509 4.190951 4.620476 5.860997 5.128840 1.776517 0.000000 4.806714 2.369275 4.003175 5.698020 1.018510 5.951393 7.044712 7.169257 8.125833 8.346079 4.700178 3.278038 3.256245 2.139785 2.172256 3.091498 2.743586 4.348511 3.774606 4.113252 6.382172 5.126156 7.117447 7.464515 7.586325 7.007953 8.026641 9.095747 9.212800 8.753045 4.939062 5.125077 0.000000 3.753771 5.568853 6.766828 6.356853 3.098413 6.566983 7.702650 7.218584 8.293485 8.471775 6.001698 4.570101 3.446590 4.379035 2.254289 1.091817 5.597403 2.188211 6.991928 7.197630 7.406197 5.717079 7.776160 8.479220 7.638191 6.592464 7.804884 9.328122 9.039322 9.207552 6.693387 6.422475 3.217354 0.000000 2.527269 7.423153 7.929231 5.800978 4.738947 6.048240 6.912321 6.171926 7.042729 7.244082 6.038843 5.008893 3.589256 5.551690 3.383235 2.227434 6.988177 1.089562 8.912271 9.421434 7.106241 5.457764 6.998010 7.890590 6.680180 5.254870 6.297282 8.024786 7.548896 8.186477 6.973378 6.408086 5.308463 2.655924 0.000000 8.036309 2.118027 2.660166 7.123515 4.653241 7.526465 7.972149 9.059550 9.444310 9.817490 5.681639 5.220416 6.257371 4.034132 5.976996 7.248490 2.693054 8.281620 1.105158 2.199606 7.346521 7.116365 7.907532 7.833453 9.491563 9.377199 9.766074 10.118297 10.892405 9.785087 5.179749 5.742663 4.371320 7.542324 9.336801 0.000000 8.052567 2.117348 2.723482 7.020276 4.661408 7.061989 7.992688 8.561903 9.368022 9.456587 5.733445 5.248156 6.276092 4.057107 5.985239 7.250707 2.728189 8.288568 1.105257 2.198902 6.759100 6.537800 8.173888 7.777543 8.795623 8.963720 9.771427 10.112754 10.509708 9.341586 5.072432 6.114296 4.369877 7.537585 9.341697 1.788303 0.000000 9.682502 3.394954 4.883105 9.205403 5.887100 9.371048 10.219966 10.858652 11.621485 11.812334 7.844499 7.118118 7.913644 5.750603 7.264397 8.307589 4.596348 9.543446 2.165613 1.105306 9.192988 8.757323 10.259572 10.104693 11.125032 11.129356 11.908682 12.381927 12.853263 11.783505 7.352965 8.071280 5.216726 8.297791 10.524112 2.547473 2.546006 0.000000 8.566517 2.681054 4.696096 8.480483 4.725061 8.499535 9.670980 9.904248 10.956231 11.021150 7.245134 6.283412 6.863091 4.881194 6.047198 6.965644 4.035652 8.245023 2.180486 1.103740 8.444604 7.733517 9.815698 9.682544 10.100645 10.076053 11.158313 11.824029 12.002789 11.090108 6.877787 7.650540 3.947206 6.871860 9.179869 3.115025 2.548992 1.789715 0.000000 8.552417 2.681940 4.659491 8.566958 4.718178 8.890626 9.654486 10.339075 11.022282 11.333585 7.204658 6.261016 6.847040 4.862868 6.040328 6.964820 4.012256 8.239470 2.179686 1.103693 8.923112 8.230156 9.595072 9.727919 10.714060 10.447233 11.154384 11.829312 12.340635 11.467400 6.957771 7.356786 3.950119 6.878666 9.176389 2.548262 3.113994 1.789865 1.792019 0.000000 C15H20N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.23769999999985 AuxInfo=1/0/N:20,19,10,8,9,16,6,7,18,11,12,15,14,13,17,5,4,3,2,1/E:(4,5)(7,8)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:40SOO1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s5s12;s5s13;s15;s2s3s14;s1s16;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4548245 0.1837660 0.1400057 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= 13530 NPrTT= 67640 LenC2= 11688 LenP2D= 36475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.17D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 238 238 238 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1240.00634114312 -1239.97817144999 0.028169693129 -1240.26322321273 -0.285051762743 -1240.04235998390 0.220863228831 -1240.38161901368 -0.339259029783 -1240.41874794228 -0.037128928601 -1240.42166556632 -0.002917624032 -1240.42206038889 -0.000394822571 -1240.42209768931 -0.000037300422 -1240.42210245089 -0.000004761586 -1240.42218815790 -0.000085707009 -1240.42218815965 -0.000000001743 -1240.42218842947 -0.000000269818 -1240.42218868241 -0.000000252946 -1240.42218872305 -0.000000040640 -1240.42218872371 -0.000000000662 -1240.42218872386 -0.000000000142 -1240.42218872384 0.000000000015 -1240.42218872386 -0.000000000023 -1240.42218872 19 1.235221467806e+03 -6.291474084384e+03 2.124587223279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409942. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 5.29D+02 1.71D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.34D+02 4.14D+00. 120 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.58D+00 9.75D-02. 120 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 8.78D-04 2.08D-03. 76 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.65D-07 3.32D-05. 9 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.74D-11 5.55D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 3.45D-15 6.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 567 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.286 24.705 234.779 -8.565 9.659 125.777 460.165 76.964 491.669 -28.688 28.687 206.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3466.900S 2018-04-10T08:29:35.000+02:00 -88.11168 -18.79853 -18.74996 -14.05036 -13.98251 -10.02318 -9.95510 -9.94686 -9.94391 -9.93051 -9.92313 -9.91894 -9.91888 -9.91849 -9.90911 -9.90530 -9.89774 -9.88338 -9.88273 -9.88074 -7.71216 -5.73433 -5.72977 -5.72306 -0.99480 -0.91943 -0.90775 -0.83521 -0.79135 -0.73266 -0.70963 -0.70397 -0.67072 -0.66958 -0.65946 -0.62788 -0.59048 -0.55422 -0.55024 -0.54977 -0.52720 -0.50163 -0.49430 -0.48219 -0.47346 -0.44522 -0.43323 -0.42625 -0.40779 -0.40091 -0.39899 -0.39267 -0.38928 -0.38418 -0.36904 -0.36639 -0.36129 -0.35591 -0.35166 -0.34702 -0.33856 -0.33462 -0.33010 -0.32094 -0.31517 -0.30581 -0.30088 -0.29726 -0.29264 -0.27323 -0.26466 -0.26351 -0.24981 -0.24273 -0.22372 -0.19825 -0.18596 -0.15960 -0.07563 -0.02286 0.00762 0.03588 0.04923 0.05787 0.06224 0.08049 0.08835 0.09636 0.10108 0.10598 0.11032 0.11375 0.11881 0.12179 0.12752 0.13432 0.13981 0.15376 0.15817 0.16162 0.16245 0.16742 0.16912 0.17422 0.18305 0.18795 0.18917 0.19284 0.19550 0.19858 0.20831 0.21003 0.21026 0.22006 0.22405 0.22826 0.24150 0.24737 0.25328 0.25733 0.25988 0.26828 0.27116 0.27643 0.28602 0.28935 0.29025 0.29513 0.29959 0.30396 0.31486 0.32514 0.32994 0.33269 0.34325 0.34758 0.35317 0.36086 0.36624 0.37664 0.37937 0.38212 0.38777 0.39429 0.39747 0.40211 0.41969 0.43670 0.44740 0.44946 0.46027 0.46549 0.46725 0.47828 0.48158 0.49003 0.49280 0.51259 0.51529 0.52405 0.53076 0.54013 0.55311 0.57619 0.58238 0.60859 0.61064 0.62223 0.63376 0.66130 0.69119 0.71022 0.73600 0.74380 0.76940 0.77907 0.79435 0.82016 0.83645 0.84505 0.85239 0.85791 0.85935 0.87314 0.88606 0.89617 0.92916 0.94113 0.94802 0.95721 0.96607 0.97620 0.99546 1.00196 1.01910 1.02684 1.03814 1.04100 1.06130 1.06501 1.08029 1.08883 1.11525 1.12041 1.13106 1.15058 1.15506 1.16337 1.18133 1.19782 1.21221 1.22111 1.25277 1.26499 1.28028 1.32892 1.34318 1.36907 1.41586 1.46905 1.48104 1.59961 1.69405 1.75942 5.11713 5.15211 5.25583 7.54533 22.32107 22.46598 22.49256 22.50487 22.52662 22.57144 22.59770 22.60889 22.61950 22.66269 22.67202 22.68325 22.68579 22.72002 22.81035 31.50084 31.56022 41.52504 41.56180 191.82233 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O N N C 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 H H H H H 0.248414 -0.318519 -0.257270 -0.088961 -0.421237 -0.361615 -0.354536 -0.399605 -0.392083 -0.398330 -0.468277 0.481837 -0.529659 -0.016567 0.314493 -0.239245 0.163889 -0.500090 -0.210148 -0.677477 0.178600 0.229869 0.210846 0.169434 0.190871 0.211323 0.206511 0.189756 0.212259 0.188007 0.242519 0.226581 0.338583 0.250668 0.255324 0.228666 0.227017 0.214217 0.226813 0.227122 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 20 S O O N N C C C C C C C C C C C C C C C 0.248414 -0.318519 -0.257270 -0.088961 -0.082654 0.046854 0.025744 0.002589 0.004183 0.001936 0.000822 0.481837 -0.529659 -0.016567 0.314493 0.011423 0.163889 -0.244766 0.245536 -0.009325 0.00000 -8.14861186e-01 6.17739197e-01 3.66124184e-01 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