Gaussian 09 GINC-KIMIK2077 CBGUSER 000264749 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 342.2199999999998 0 1 AuxInfo=1/0/N:21,18,23,20,22,16,24,17,19,14,12,13,15,9,11,10,4,3,7,8,5,6,2,1/E:(19,20)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,19.1,20.1,21.1,22.1/rA:41SOOOO1O1O1O1NNNCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s3s12;s2s13;s1s2s12;s4s14;s9;s1;s10s17;s17;s18;s19;s20;s11s22s23;s12;s13;s14;s15;s9;s16;s16;s3;s18;s18;s20;s4;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8508.inp" -scrdir="/scratch/" chk=000264749.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 000264749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 20 20 21 21 21 22 22 23 23 15 18 14 15 13 32 16 36 10 10 11 11 12 17 29 19 24 13 15 25 14 26 16 27 28 30 31 19 20 21 33 34 22 23 35 37 38 39 24 40 24 41 1.8332 1.8331 1.4591 1.4185 1.4274 0.9818 1.4275 0.9791 1.2169 1.2334 1.2207 1.2195 1.4703 1.3643 1.0543 1.4539 1.4668 1.5646 1.5459 1.1302 1.5468 1.1073 1.5349 1.1179 1.1068 1.1027 1.1132 1.4399 1.4394 1.5109 1.1075 1.1044 1.4102 1.3693 1.0947 1.0989 1.1045 1.0998 1.3888 1.1067 1.425 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 14 13 16 12 12 17 5 5 6 7 7 8 9 9 9 13 13 15 3 3 3 12 12 14 2 2 2 13 13 16 1 1 1 2 2 12 4 4 4 14 14 30 9 9 19 1 1 1 21 21 33 10 10 17 17 17 23 18 18 18 37 37 38 19 19 24 20 20 24 11 11 22 1 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 18 15 32 36 17 29 29 6 19 19 8 24 24 13 15 25 15 25 25 12 14 26 14 26 26 13 16 27 16 27 27 2 12 28 12 28 28 14 30 31 30 31 31 19 20 20 21 33 34 33 34 34 17 22 22 23 35 35 37 38 39 38 39 39 24 40 40 24 41 41 22 23 23 103.8943 110.789 110.8591 110.8831 122.8746 117.1682 119.9315 123.3962 118.4946 118.109 125.0631 117.3436 117.5932 113.126 113.6888 110.347 103.2359 107.4485 108.5743 108.6936 106.0944 110.4532 104.2963 112.9423 113.9215 106.7469 107.3853 104.1709 115.0681 111.5942 111.0924 106.35 110.1844 112.944 105.5235 105.5884 115.447 109.7282 110.4092 103.3234 113.8985 110.0838 108.8708 121.1557 121.135 117.7083 106.5154 108.5033 110.8729 111.8511 111.535 107.5565 123.1197 116.9332 119.9441 121.4403 118.8486 119.7084 112.7907 112.6104 111.0236 106.8427 106.7074 106.4593 120.4509 119.3523 120.1967 120.0281 121.4909 118.4807 120.3425 119.2322 120.4251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 15 15 15 15 15 15 14 14 14 32 32 32 36 36 36 17 17 17 29 29 29 12 12 29 29 5 5 6 6 7 7 8 8 9 9 9 15 15 15 25 25 25 9 9 9 13 13 13 25 25 25 3 3 3 12 12 12 26 26 26 2 2 2 13 13 13 27 27 27 9 9 20 20 9 9 19 19 1 1 1 33 33 33 34 34 34 10 10 17 17 17 17 35 35 19 19 40 40 20 20 41 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 15 15 15 18 18 18 14 14 14 15 15 15 13 13 13 16 16 16 12 12 12 12 12 12 17 17 17 17 19 19 19 19 24 24 24 24 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 2 12 28 21 33 34 13 16 27 1 12 28 12 14 26 14 30 31 13 15 25 13 15 25 19 20 19 20 17 22 17 22 22 23 22 23 3 14 26 3 14 26 3 14 26 1 2 28 1 2 28 1 2 28 2 16 27 2 16 27 2 16 27 4 30 31 4 30 31 4 30 31 10 22 10 22 23 35 23 35 37 38 39 37 38 39 37 38 39 24 40 24 40 24 41 24 41 11 23 11 23 11 22 11 22 -133.4444 112.6638 -18.0848 -146.1878 93.2413 -24.6661 -14.2901 109.6175 -132.4785 -88.4052 28.6395 151.355 94.7764 -153.5728 -29.6532 67.9132 -58.431 -174.7111 90.2705 -152.391 -30.1356 -87.8822 29.4563 151.7118 178.2894 -2.0887 -3.607 176.0148 -178.8464 0.5175 1.0215 -179.6146 179.7372 -0.4378 -0.1733 179.6517 -102.2029 144.9524 20.7408 134.4817 21.637 -102.5747 19.8403 -93.0044 142.7839 -39.1922 -153.6102 90.2198 83.75 -30.668 -146.838 -162.4218 83.1603 -33.0098 -120.5427 120.4299 -7.3355 -5.849 -124.8765 107.3582 117.731 -1.2964 -129.0618 144.9896 -90.6699 31.9241 -96.3387 28.0017 150.5957 31.6786 156.0191 -81.387 -1.3335 179.3209 179.0321 -0.3135 -179.6041 0.9928 0.0304 -179.3728 -58.2958 62.731 -178.0021 60.0988 -178.8744 -59.6075 -179.3951 -58.3683 60.8986 -179.2804 0.6829 0.1048 -179.9319 0.456 -179.7432 179.8541 -0.3451 -179.7893 0.3878 0.2477 -179.5752 179.5026 -0.6725 -0.3042 179.5207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84809 LenC2= 13898 LenP2D= 42951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.82D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00187 0.00230 0.00525 0.00624 0.00743 0.00793 0.00810 0.01054 0.01084 0.01272 0.01531 0.01647 0.01750 0.01820 0.01948 0.01988 0.02040 0.02118 0.02218 0.02328 0.03086 0.03632 0.04299 0.04678 0.04852 0.04964 0.05174 0.05338 0.05371 0.05524 0.05684 0.05737 0.05812 0.06042 0.06086 0.06396 0.07206 0.07574 0.08691 0.09309 0.10021 0.10731 0.11102 0.11428 0.12747 0.13568 0.14407 0.15300 0.15668 0.15983 0.15999 0.16005 0.16014 0.16028 0.16072 0.16169 0.16373 0.18631 0.19841 0.21113 0.21768 0.22083 0.22477 0.22851 0.22995 0.23729 0.24104 0.24403 0.24984 0.25000 0.25004 0.25052 0.25355 0.25958 0.26671 0.26899 0.28995 0.29782 0.30866 0.31717 0.32041 0.32305 0.32873 0.32889 0.32952 0.32989 0.33177 0.33275 0.33369 0.33731 0.33754 0.33826 0.34413 0.34638 0.35854 0.36214 0.36377 0.37975 0.39391 0.39638 0.40353 0.40841 0.41133 0.41858 0.42761 0.46387 0.49911 0.51035 0.51434 0.52696 0.62327 0.72647 0.91699 0.95341 0.96439 1.40580 RFO step: Lambda=-4.03806756D-07. 1 2 3 0.00229029 0.00000294 0.00000000 0.00000175 0.00000050 0.00000050 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 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 3.61691 3.60936 2.82961 2.75326 2.76955 1.87266 2.77655 1.87834 2.43371 2.47842 2.44677 2.44181 2.75155 2.58944 1.96544 2.77011 2.78244 2.94657 2.94160 2.09287 2.92096 2.09936 2.89932 2.09267 2.08027 2.09763 2.08134 2.74313 2.72379 2.90029 2.08182 2.08636 2.66579 2.63064 2.06573 2.08681 2.08583 2.09057 2.64437 2.06569 2.68652 2.06609 1.77286 1.90403 1.91970 1.90726 2.19140 2.05120 2.03912 2.13465 2.08053 2.06800 2.16796 2.05186 2.06337 2.04354 1.97630 1.93027 1.74617 1.87893 1.87407 2.02387 1.88294 1.93013 1.78470 1.89891 1.93841 1.83997 1.94212 1.88170 1.99093 1.90010 1.90519 1.97830 1.92946 1.86694 1.81693 1.88838 1.98614 1.91510 1.94790 1.85065 1.92561 1.92510 1.89814 2.13469 2.11727 2.03122 1.90797 1.87609 1.86773 1.96089 1.93953 1.90821 2.13296 2.02840 2.12169 2.12857 2.07503 2.07948 1.94632 1.93906 1.91405 1.89004 1.87891 1.89369 2.08403 2.09033 2.10882 2.08772 2.11860 2.07682 2.08394 2.08613 2.11310 -1.94498 2.30596 0.13483 -2.57756 1.57270 -0.47543 0.01333 2.18030 -2.01419 -1.64802 0.44944 2.56771 1.41575 -2.87945 -0.75639 0.66697 -1.47306 2.74590 1.58516 -2.67960 -0.57533 -1.61673 0.40169 2.50596 3.00736 -0.13434 -0.07430 3.06718 -3.07222 0.05184 0.06790 -3.09123 3.14038 0.00184 -0.00236 -3.14090 -1.38394 2.85576 0.80421 2.75729 0.71380 -1.33774 0.80243 -1.24106 2.99058 -0.77926 -2.90935 1.32201 1.40941 -0.72067 -2.77249 -2.91514 1.23797 -0.81386 -2.60837 1.53892 -0.59347 -0.46621 -2.60210 1.54869 1.55690 -0.57900 -2.71139 2.92555 -1.20444 0.89301 -1.27873 0.87446 2.97191 0.85086 3.00406 -1.18168 -0.01442 -3.13755 3.12728 0.00415 3.13230 -0.02471 -0.00940 3.11678 -1.05122 1.05909 -3.13075 1.02997 3.14028 -1.04956 -3.10887 -0.99856 1.09479 -3.12368 0.01289 0.00050 3.13707 0.00986 3.14098 -3.11628 0.01484 -3.13881 -0.00032 0.00786 -3.13684 3.13370 -0.00479 0.00232 -3.13616 0.00004 -0.00004 0.00019 -0.00005 -0.00008 0.00000 -0.00007 -0.00001 0.00000 0.00009 -0.00003 -0.00002 0.00000 0.00004 0.00002 0.00005 0.00004 0.00007 -0.00005 0.00000 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00005 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00006 -0.00002 0.00004 0.00000 -0.00004 0.00006 -0.00002 -0.00005 -0.00004 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00005 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00005 0.00004 0.00005 -0.00005 -0.00001 0.00008 -0.00007 -0.00001 0.00008 -0.00003 -0.00003 -0.00001 0.00001 -0.00003 0.00011 -0.00010 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00001 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-0.00084 -0.00091 -0.00111 -0.00128 -0.00135 -0.00155 -0.00114 -0.00121 -0.00141 0.00028 0.00004 0.00005 0.00051 0.00028 0.00028 0.00031 0.00007 0.00008 0.00189 0.00158 0.00178 0.00187 0.00157 0.00176 0.00198 0.00168 0.00187 0.00048 0.00026 0.00023 0.00098 0.00076 0.00073 0.00075 0.00053 0.00049 -0.00036 -0.00028 -0.00017 -0.00010 0.00022 0.00025 0.00004 0.00007 -0.00044 -0.00061 -0.00033 -0.00039 -0.00057 -0.00028 -0.00073 -0.00091 -0.00062 0.00016 0.00010 0.00008 0.00002 0.00003 -0.00007 0.00000 -0.00011 0.00002 -0.00001 0.00008 0.00005 -0.00008 -0.00005 0.00003 0.00006 0.00017 -0.00020 0.00050 -0.00027 -0.00029 0.00000 -0.00020 -0.00007 -0.00006 0.00007 -0.00008 -0.00007 0.00002 0.00018 0.00001 -0.00007 0.00011 0.00051 -0.00029 -0.00001 -0.00008 -0.00004 -0.00001 -0.00004 0.00003 0.00003 0.00005 -0.00004 0.00003 0.00003 0.00003 0.00006 0.00006 0.00001 0.00001 0.00004 -0.00006 -0.00003 -0.00003 0.00000 -0.00006 0.00000 0.00055 -0.00013 0.00015 0.00012 -0.00022 0.00033 -0.00019 -0.00007 0.00001 0.00007 0.00002 0.00001 -0.00002 -0.00026 0.00042 -0.00009 0.00032 -0.00027 -0.00010 -0.00039 -0.00009 0.00000 0.00041 -0.00002 0.00013 0.00028 -0.00038 -0.00046 0.00027 -0.00006 0.00030 0.00004 -0.00011 0.00002 0.00005 -0.00014 0.00014 0.00030 -0.00038 0.00034 0.00001 -0.00020 -0.00007 0.00007 -0.00001 -0.00005 0.00064 -0.00020 -0.00012 -0.00014 0.00039 -0.00058 0.00004 -0.00011 0.00007 0.00002 0.00012 -0.00014 -0.00015 0.00020 0.00004 -0.00035 -0.00007 0.00033 -0.00008 0.00002 0.00006 -0.00002 0.00003 -0.00001 -0.00003 -0.00003 0.00006 -0.00090 -0.00092 -0.00104 0.00255 0.00246 0.00330 -0.00310 -0.00280 -0.00295 0.00208 0.00201 0.00213 0.00069 0.00092 0.00102 -0.00309 -0.00306 -0.00297 0.00175 0.00231 0.00240 0.00001 0.00057 0.00066 -0.00172 -0.00194 0.00000 -0.00022 0.00039 0.00029 0.00054 0.00044 0.00017 0.00019 0.00051 0.00054 -0.00124 -0.00120 -0.00155 -0.00185 -0.00181 -0.00216 -0.00178 -0.00175 -0.00209 -0.00015 -0.00017 -0.00010 -0.00004 -0.00005 0.00001 -0.00023 -0.00025 -0.00019 0.00332 0.00343 0.00290 0.00304 0.00315 0.00262 0.00329 0.00341 0.00288 0.00027 0.00001 -0.00020 0.00054 0.00028 0.00007 0.00088 0.00061 0.00040 -0.00036 -0.00025 -0.00014 -0.00004 0.00016 0.00000 -0.00005 -0.00021 -0.00037 -0.00079 -0.00022 -0.00029 -0.00070 -0.00013 -0.00086 -0.00127 -0.00070 0.00022 0.00013 0.00012 0.00003 0.00004 -0.00003 0.00021 0.00013 -0.00010 -0.00013 0.00000 -0.00003 0.00002 0.00005 0.00009 0.00012 3.61708 3.60917 2.83011 2.75300 2.76926 1.87266 2.77636 1.87827 2.43366 2.47849 2.44668 2.44174 2.75156 2.58962 1.96545 2.77004 2.78256 2.94709 2.94131 2.09286 2.92088 2.09932 2.89931 2.09263 2.08030 2.09765 2.08139 2.74309 2.72382 2.90032 2.08185 2.08641 2.66585 2.63065 2.06574 2.08685 2.08577 2.09054 2.64434 2.06569 2.68646 2.06609 1.77341 1.90390 1.91985 1.90738 2.19117 2.05153 2.03893 2.13458 2.08053 2.06807 2.16797 2.05186 2.06335 2.04328 1.97672 1.93018 1.74649 1.87867 1.87397 2.02348 1.88285 1.93013 1.78511 1.89889 1.93854 1.84024 1.94175 1.88125 1.99120 1.90004 1.90549 1.97834 1.92935 1.86696 1.81698 1.88825 1.98628 1.91540 1.94752 1.85098 1.92563 1.92490 1.89806 2.13476 2.11726 2.03117 1.90861 1.87589 1.86761 1.96076 1.93993 1.90763 2.13300 2.02828 2.12176 2.12859 2.07515 2.07934 1.94617 1.93926 1.91410 1.88969 1.87884 1.89402 2.08395 2.09035 2.10888 2.08770 2.11863 2.07681 2.08391 2.08610 2.11317 -1.94588 2.30504 0.13379 -2.57502 1.57516 -0.47213 0.01023 2.17749 -2.01714 -1.64593 0.45145 2.56984 1.41644 -2.87853 -0.75537 0.66388 -1.47612 2.74293 1.58691 -2.67729 -0.57292 -1.61672 0.40226 2.50662 3.00565 -0.13628 -0.07430 3.06696 -3.07182 0.05213 0.06844 -3.09078 3.14055 0.00203 -0.00185 -3.14036 -1.38518 2.85455 0.80266 2.75544 0.71199 -1.33990 0.80065 -1.24280 2.98849 -0.77941 -2.90952 1.32191 1.40938 -0.72072 -2.77249 -2.91537 1.23772 -0.81405 -2.60505 1.54235 -0.59057 -0.46317 -2.59895 1.55132 1.56019 -0.57559 -2.70851 2.92582 -1.20443 0.89281 -1.27819 0.87474 2.97198 0.85174 3.00467 -1.18127 -0.01478 -3.13780 3.12713 0.00411 3.13246 -0.02471 -0.00944 3.11657 -1.05159 1.05830 -3.13096 1.02968 3.13958 -1.04969 -3.10973 -0.99983 1.09409 -3.12346 0.01302 0.00062 3.13710 0.00990 3.14094 -3.11607 0.01497 -3.13891 -0.00045 0.00785 -3.13687 3.13372 -0.00474 0.00242 -3.13604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000030 0.009210 0.002291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.393184e-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 3 4 4 5 6 7 8 9 9 9 10 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 20 20 21 21 21 22 22 23 23 15 18 14 15 13 32 16 36 10 10 11 11 12 17 29 19 24 13 15 25 14 26 16 27 28 30 31 19 20 21 33 34 22 23 35 37 38 39 24 40 24 41 1.914 1.91 1.4974 1.457 1.4656 0.991 1.4693 0.994 1.2879 1.3115 1.2948 1.2921 1.4561 1.3703 1.0401 1.4659 1.4724 1.5593 1.5566 1.1075 1.5457 1.1109 1.5343 1.1074 1.1008 1.11 1.1014 1.4516 1.4414 1.5348 1.1017 1.1041 1.4107 1.3921 1.0931 1.1043 1.1038 1.1063 1.3993 1.0931 1.4216 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 14 13 16 12 12 17 5 5 6 7 7 8 9 9 9 13 13 15 3 3 3 12 12 14 2 2 2 13 13 16 1 1 1 2 2 12 4 4 4 14 14 30 9 9 19 1 1 1 21 21 33 10 10 17 17 17 23 18 18 18 37 37 38 19 19 24 20 20 24 11 11 22 1 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 18 15 32 36 17 29 29 6 19 19 8 24 24 13 15 25 15 25 25 12 14 26 14 26 26 13 16 27 16 27 27 2 12 28 12 28 28 14 30 31 30 31 31 19 20 20 21 33 34 33 34 34 17 22 22 23 35 35 37 38 39 38 39 39 24 40 40 24 41 41 22 23 23 101.5771 109.093 109.9906 109.2779 125.5577 117.5251 116.8329 122.3067 119.2053 118.4879 124.2148 117.5627 118.2225 117.0865 113.2339 110.5965 100.0484 107.655 107.3764 115.9592 107.8847 110.588 102.2558 108.7994 111.0627 105.4225 111.2755 107.8137 114.0716 108.8679 109.1595 113.3483 110.5496 106.9679 104.1025 108.1965 113.7975 109.727 111.6064 106.0342 110.3295 110.3003 108.7553 122.3089 121.3109 116.3802 109.3187 107.4921 107.013 112.3509 111.1271 109.3325 122.2099 116.2186 121.5637 121.9583 118.8904 119.1455 111.5158 111.0999 109.6671 108.2913 107.6535 108.5003 119.4061 119.767 120.8263 119.6175 121.3869 118.9929 119.4012 119.5267 121.0719 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 18 15 15 15 15 15 15 14 14 14 32 32 32 36 36 36 17 17 17 29 29 29 12 12 29 29 5 5 6 6 7 7 8 8 9 9 9 15 15 15 25 25 25 9 9 9 13 13 13 25 25 25 3 3 3 12 12 12 26 26 26 2 2 2 13 13 13 27 27 27 9 9 20 20 9 9 19 19 1 1 1 33 33 33 34 34 34 10 10 17 17 17 17 35 35 19 19 40 40 20 20 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 15 15 15 18 18 18 14 14 14 15 15 15 13 13 13 16 16 16 12 12 12 12 12 12 17 17 17 17 19 19 19 19 24 24 24 24 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 2 12 28 21 33 34 13 16 27 1 12 28 12 14 26 14 30 31 13 15 25 13 15 25 19 20 19 20 17 22 17 22 22 23 22 23 3 14 26 3 14 26 3 14 26 1 2 28 1 2 28 1 2 28 2 16 27 2 16 27 2 16 27 4 30 31 4 30 31 4 30 31 10 22 10 22 23 35 23 35 37 38 39 37 38 39 37 38 39 24 40 24 40 24 41 24 41 11 23 11 23 11 22 11 -111.4392 132.1218 7.7252 -147.6836 90.1092 -27.2401 0.7636 124.9219 -115.4044 -94.4245 25.7512 147.1189 81.1165 -164.9805 -43.3379 38.2148 -84.4002 157.3285 90.823 -153.5299 -32.9639 -92.632 23.0152 143.5812 172.3091 -7.6972 -4.2573 175.7363 -176.0251 2.9702 3.8904 -177.1142 179.9305 0.1054 -0.135 -179.96 -79.2937 163.6229 46.078 157.9812 40.8978 -76.6471 45.976 -71.1073 171.3478 -44.6486 -166.6934 75.7456 80.7535 -41.2913 -158.8523 -167.0249 70.9302 -46.6307 -149.4486 88.1739 -34.0033 -26.7116 -149.0892 88.7337 89.2036 -33.174 -155.3512 167.6219 -69.0092 51.1659 -73.2661 50.1027 170.2779 48.7509 172.1197 -67.7051 -0.8263 -179.7685 179.1798 0.2375 179.4676 -1.4156 -0.5384 178.5784 -60.2305 60.6815 -179.3785 59.0129 179.9248 -60.1352 -178.1253 -57.2133 62.7267 -178.9738 0.7384 0.0286 179.7408 0.5648 179.9648 -178.5498 0.8502 -179.8407 -0.0184 0.4502 -179.7275 179.5476 -0.2745 0.1332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.2199999999998 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4.114459 6.347031 6.054943 6.740567 2.470988 3.814649 3.772014 0.000000 2.531297 3.971405 4.096352 6.150194 3.823299 1.825369 7.079042 6.797811 1.040068 2.566562 6.244950 2.145125 3.146509 4.251279 2.640950 5.278237 2.060585 3.525956 2.633809 3.370332 3.927575 4.036764 4.535793 4.792048 2.979279 3.004331 4.950512 3.034844 0.000000 3.601985 2.838527 3.665645 2.142909 8.650251 6.573992 10.399379 10.877425 4.890588 7.424514 10.003194 3.912736 2.773988 2.183897 3.574816 1.110016 6.026246 5.264710 7.186740 6.405728 6.265273 8.391806 7.718708 8.614869 4.603284 2.425128 3.090038 4.573771 4.997394 0.000000 4.606183 2.693775 4.226868 2.065393 9.849910 7.779699 11.021708 11.756452 5.783027 8.580176 10.771203 4.496914 3.524051 2.177049 3.986987 1.101396 6.886101 5.948477 8.193753 7.035119 7.205858 9.352701 8.341149 9.409211 4.826925 3.706758 2.557144 4.753905 6.059924 1.797605 0.000000 5.003911 4.404998 0.990971 3.833972 6.619703 5.393469 6.429527 7.214690 3.243746 5.473166 6.215171 2.934982 2.030511 3.297181 4.253214 4.015013 3.372594 6.725149 4.544193 3.049657 7.498000 5.247077 4.014124 5.019200 3.202542 2.314758 3.463252 5.132162 3.985482 4.217989 5.045861 0.000000 2.475199 3.987982 6.938407 7.141770 7.359549 5.234119 11.314931 11.053399 5.091819 6.427906 10.532533 4.805347 5.483106 5.260404 3.393988 5.700873 6.357010 1.101652 6.947949 7.413268 2.203424 8.323928 8.697629 9.095114 5.457872 5.308851 6.091794 3.157190 4.502081 5.266672 5.740790 7.342639 0.000000 2.470017 3.908348 6.407413 7.378484 6.010535 4.059408 9.828150 9.516398 3.963454 5.089960 9.025140 3.944618 5.061032 5.158187 2.821306 6.032543 5.056330 1.104053 5.548306 6.132474 2.189963 6.857721 7.320210 7.629771 4.451454 5.079193 5.854779 2.236902 3.421004 5.766093 6.267096 6.730355 1.799408 0.000000 5.401118 4.633411 2.594215 5.629049 5.820453 4.991856 4.810309 5.767594 2.690230 4.730548 4.646807 2.629938 3.074211 4.124543 4.122754 5.447137 2.189740 6.613498 3.454159 1.093136 7.451539 3.924784 2.148270 3.420452 2.137133 3.832336 3.971991 4.506738 3.719000 5.832124 6.260404 2.545966 7.347198 6.206016 0.000000 5.401110 3.955923 2.354956 0.993976 9.092279 7.400095 9.218538 10.144884 5.213380 7.865329 9.108820 4.210448 2.695401 2.489476 4.703556 2.027591 5.891688 7.180043 7.179242 5.701185 8.208335 8.077727 6.787268 7.900244 4.500660 2.868692 2.590655 5.690773 5.745804 2.573649 2.872402 2.945475 7.385898 7.413209 4.908472 0.000000 3.013100 5.662470 7.621077 8.133142 6.318126 4.363897 11.359989 10.661481 5.364933 5.657824 10.382279 5.672635 6.248474 6.551739 4.738847 6.855491 6.463680 2.195029 6.611726 7.785445 1.104292 7.955272 8.938108 9.005252 6.580861 5.685398 7.547847 4.807758 4.427736 6.105244 7.187143 7.711387 2.565004 3.113806 8.005678 8.209774 0.000000 3.010901 5.593881 7.142913 8.336469 4.713601 2.888924 9.893697 9.079058 4.319038 4.106531 8.866388 4.964234 5.881915 6.462012 4.339225 7.126132 5.203369 2.189409 5.143084 6.586085 1.103774 6.426961 7.615152 7.538862 5.769330 5.476946 7.347785 4.247742 3.340137 6.536812 7.602085 7.137811 3.118405 2.530146 6.976664 8.232174 1.789657 0.000000 3.812550 6.093832 8.360836 9.145881 6.321860 4.620097 11.406165 10.643245 5.717772 5.779542 10.414499 6.062547 6.988376 7.226066 5.053738 7.794125 6.701847 2.173071 6.755915 8.006120 1.106284 8.025639 9.086217 9.087926 6.764258 6.665647 8.086392 4.723379 4.841405 7.228915 8.038297 8.512143 2.544933 2.544754 8.280090 9.211229 1.784457 1.793630 0.000000 7.249196 8.298592 6.848303 9.809830 2.353910 3.932819 3.987938 2.453998 4.639990 2.626692 2.704319 5.971435 6.849817 8.243057 7.067520 9.401179 3.484099 7.815084 2.171653 3.924982 7.699558 1.093117 3.450115 2.172727 6.101891 6.888527 8.548307 7.167949 4.742670 9.277319 10.316550 6.234592 8.894125 7.412651 5.017891 9.066087 8.283146 6.692938 8.295554 0.000000 7.629949 7.112534 4.720592 7.810919 6.063695 6.167260 2.426726 3.980024 4.620446 5.381895 2.696867 5.022311 5.475006 6.585816 6.499578 7.839607 3.474456 8.691610 3.918637 2.172232 9.313198 3.434044 1.093328 2.173295 4.518767 6.080553 6.334513 6.738470 5.504668 8.209120 8.680757 4.341549 9.536501 8.186241 2.494015 6.974041 9.923243 8.641899 10.070568 4.337383 0.000000 0.2945531 0.1244387 0.0925210 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= 269 269 269 269 269 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84809 LenC2= 13724 LenP2D= 42121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.14D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1592.09060101122 -1592.19867382520 -0.108072813987 -1589.73532963388 2.463344191321 -1592.38656638033 -2.651236746443 -1592.56925186828 -0.182685487957 -1592.16034418847 0.408907679811 -1592.66831987536 -0.507975686891 -1592.70837609147 -0.040056216105 -1592.70817337614 0.000202715325 -1592.71238371339 -0.004210337243 -1592.71249410565 -0.000110392259 -1592.71250571301 -0.000011607365 -1592.71261449722 -0.000108784207 -1592.71261527130 -0.000000774088 -1592.71260548103 0.000009790274 -1592.71261833137 -0.000012850336 -1592.71261950876 -0.000001177394 -1592.71261953130 -0.000000022536 -1592.71261953277 -0.000000001470 -1592.71261953334 -0.000000000577 -1592.71261953336 -0.000000000017 -1592.71261953338 -0.000000000019 -1592.71261953 22 1.588138253071e+03 -8.418597527206e+03 2.899321550577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17385597e+00 -8.47517939e-02 -3.53869335e-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 41 16 8 8 8 8 8 8 8 7 7 7 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 -0.006735196 0.001588111 0.023937203 -0.010374660 -0.003986159 -0.024956435 0.010665662 -0.027176039 -0.007870162 -0.013583614 -0.024179345 0.007315498 0.074534874 0.047162045 0.044445931 -0.091060272 0.019742658 0.013536656 0.021376225 -0.073521093 -0.062917233 0.064975291 0.053757530 0.052183705 -0.013117633 0.000259579 -0.006473430 0.015901579 -0.053371489 -0.044742188 -0.068973358 0.017221600 0.009998336 0.009540007 0.004914446 -0.002431268 -0.007971518 0.002975530 -0.009735175 -0.006564491 0.001168410 0.001716130 0.003104276 0.000349909 -0.012225345 -0.012847257 0.004849816 -0.004508088 -0.005959086 0.005464574 0.004626343 -0.005212684 0.017053176 -0.010140519 0.011304144 -0.015998366 -0.012808323 -0.016196759 0.002669146 0.001233521 0.011308983 0.014075632 0.010343468 0.008572087 0.011375793 0.010997497 0.022006721 -0.006814853 -0.005037080 -0.017130315 -0.003454673 -0.004641816 -0.008187314 0.003782326 0.014212399 -0.002556213 0.006598490 0.000197113 0.003716716 0.000768664 0.012568096 0.005842243 0.004229723 0.006909924 0.005217868 -0.008341739 -0.009240100 0.003880691 0.007065215 0.000813211 0.009787212 0.001154611 -0.000742636 0.006232087 -0.003170328 0.001696746 0.002346746 -0.000507518 0.000714952 0.001285399 -0.002605543 0.001267863 0.002674913 -0.000191804 0.001272935 0.006640938 -0.006210211 0.002857350 -0.004596281 -0.001181702 0.001704549 -0.002017540 -0.000789550 -0.002235695 -0.000881120 0.004872443 -0.001854758 -0.005776508 -0.004201182 -0.004248481 -0.001172841 0.002602168 0.002259307 0.091060272 0.021486486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1592.76371968228 -1592.76377180686 -0.000052124581 -1592.76377087522 0.000000931637 -1592.76377227677 -0.000001401541 -1592.76377226926 0.000000007507 -1592.76377244221 -0.000000172948 -1592.76377245874 -0.000000016537 -1592.76377245922 -0.000000000480 -1592.76377245924 -0.000000000021 -1592.76377245928 -0.000000000031 -1592.76377245929 -0.000000000017 -1592.76377246 11 1.586472343339e+03 -8.310696517705e+03 2.846334789015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.100634 -18.820536 -18.819686 -18.818520 -18.807379 -18.807290 -18.807178 -18.768168 -14.231471 -14.219658 -14.072708 -10.024534 -10.017752 -10.006017 -10.004446 -9.997396 -9.993081 -9.984178 -9.969055 -9.966972 -9.959549 -9.959426 -9.950055 -9.906100 -7.701926 -5.725061 -5.720320 -5.711430 -1.126792 -1.116468 -0.996081 -0.979395 -0.971352 -0.961195 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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 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S 0.74106 1.22732 0.97815 1.00792 1.07061 0.87475 1.81031 1.79023 1.79438 0.20914 0.21226 0.21217 0.84956 0.59343 0.63930 0.93329 0.38915 0.53125 1.13245 0.85925 0.95278 0.91106 1.15305 0.96092 1.27852 0.35412 0.17554 0.41617 1.13235 0.85946 0.94454 0.91957 1.11954 1.08648 1.23229 0.34043 0.37847 0.43286 1.13236 0.85949 0.94767 0.90454 1.07953 1.00978 1.34493 0.31015 0.31401 0.53548 1.13276 0.85881 0.99236 0.93314 1.05597 1.13308 1.09673 0.27375 0.34689 0.36536 1.13273 0.85887 0.98251 0.94838 0.91194 1.25127 1.13296 0.19248 0.43429 0.41094 1.13276 0.85882 0.99133 0.92905 1.35954 0.92964 0.99586 0.44698 0.24690 0.31935 1.13277 0.85882 0.99193 0.93000 1.12153 1.10007 1.06296 0.31777 0.33562 0.35220 1.15912 0.83106 0.81962 0.75700 0.94544 1.07965 1.09259 0.04627 0.29953 0.33145 1.15965 0.83048 0.89090 0.65345 0.94008 0.99035 0.98056 0.04842 0.20971 0.27242 1.15965 0.83048 0.89320 0.64453 0.99651 0.95475 0.96137 0.16438 0.14177 0.23693 1.17432 0.81404 0.72830 0.59136 0.82474 0.87165 0.91293 0.03212 0.05501 0.19189 1.17444 0.81401 0.74100 0.57290 0.84920 0.75161 0.94704 0.07685 0.05077 0.17461 1.17446 0.81396 0.74803 0.55322 0.88397 0.75359 0.91002 0.04575 0.05882 0.13027 1.17453 0.81397 0.72292 0.80026 0.77371 0.86426 0.87377 0.11103 0.10449 0.20793 1.17441 0.81419 0.74811 0.61604 0.93338 0.72349 0.93161 0.15091 0.05845 0.18315 1.17440 0.81399 0.77004 0.32585 0.86126 0.88494 0.82201 -0.06112 0.00042 0.09662 1.17439 0.81425 0.72525 0.75099 0.95105 0.76473 0.90380 0.24579 0.09414 0.14276 1.17427 0.81393 0.75215 0.40038 0.93435 0.80537 0.86023 -0.14244 0.02501 0.14946 1.17430 0.81408 0.74783 0.54768 0.94463 0.86877 0.82931 0.07501 0.11848 0.19162 1.17423 0.81439 0.72397 0.68694 0.93248 0.88688 0.89254 0.21022 0.15936 0.16096 1.17436 0.81394 0.75606 0.61576 0.94657 0.88136 0.79179 0.17398 0.17367 0.17545 1.17441 0.81396 0.75692 0.58909 0.91837 0.89327 0.79412 0.12943 0.16389 0.18466 1.17432 0.81400 0.76213 0.36373 0.79492 0.91320 0.88852 -0.09646 -0.12827 0.06876 0.51156 0.19587 0.51162 0.24379 0.51081 0.22733 0.51198 0.19681 0.45659 0.16673 0.51334 0.28861 0.51400 0.24753 0.48329 0.14688 0.51144 0.21664 0.51152 0.24676 0.51177 0.19628 0.48134 0.15957 0.50871 0.26157 0.50603 0.23676 0.50763 0.26934 0.49581 0.16621 0.50478 0.19926 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O O O N N N 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 0.135703 -0.193867 -0.445981 -0.437943 -0.188839 -0.256377 -0.210229 -0.203659 -0.361727 0.023979 0.016425 -0.196350 -0.152426 -0.072104 -0.446867 -0.333733 0.311593 -0.567146 0.227302 -0.311708 -0.641973 -0.502933 -0.418112 0.445140 0.292573 0.244589 0.261862 0.291212 0.376677 0.198041 0.238468 0.369828 0.271921 0.241724 0.291952 0.359093 0.229723 0.257213 0.223025 0.337978 0.295955 0.00000 -1.71628908e+00 4.46210712e-01 -4.41381823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3624 1.1342 -1.1219 4.6449 -205.0358 -155.1708 -149.1288 -16.0659 4.7418 -9.9044 -35.2574 14.6077 20.6497 -16.0659 4.7418 -9.9044 -184.7967 21.6158 117.7464 -4.7731 111.9494 86.6422 -3.2839 -19.6341 31.0969 -29.8384 -11700.2580 -3809.9014 -896.8498 114.5006 641.8979 -293.6886 -520.1838 317.6363 -453.4411 -2566.4044 -1825.7456 -786.5883 -257.7343 124.6431 62.4525 0 -1592.7637725 3.436E-9 5.484E-5 -26.2129819,10.8604502,15.3525317,-11.9445851,3.5254161,-7.3636959 C01 [X(C13H17N3O7S1)] -1.7162891 0.4462107 -0.4413818 @ -0.000039357 0.000040516 -0.000031096 -0.000000277 0.000193388 -0.000105110 -0.000062958 0.000084067 0.000020084 0.000023485 0.000071794 0.000043951 -0.000004969 0.000009719 -0.000004774 -0.000065063 0.000078383 0.000036418 -0.000005508 0.000014700 0.000026715 -0.000014589 -0.000016828 0.000013418 -0.000116291 -0.000080452 0.000048953 0.000088947 -0.000035549 -0.000001500 0.000059918 0.000017753 -0.000077965 0.000016548 0.000166847 -0.000055566 -0.000027674 -0.000118134 -0.000027132 0.000113430 -0.000189078 0.000157157 -0.000014587 -0.000143445 -0.000049012 0.000013236 -0.000086982 -0.000034102 0.000047830 0.000010768 -0.000041164 0.000089895 -0.000049851 0.000155768 -0.000030314 -0.000019811 -0.000032461 -0.000052544 0.000041847 0.000045279 0.000021053 0.000073208 -0.000071477 0.000052819 0.000016157 0.000021916 0.000044468 -0.000001203 -0.000000490 -0.000073478 -0.000008508 0.000001584 0.000002414 -0.000017464 0.000004900 0.000014788 -0.000023061 -0.000005971 -0.000018344 0.000008992 -0.000008268 0.000002399 0.000021306 0.000002292 0.000036365 0.000015111 0.000023780 -0.000031608 -0.000038901 0.000022737 -0.000000837 0.000045883 -0.000026500 0.000025596 -0.000012068 -0.000027563 -0.000013853 -0.000004251 -0.000016252 -0.000044784 -0.000003124 -0.000036037 0.000013908 -0.000012214 -0.000031312 -0.000010175 -0.000003726 -0.000020336 0.000000060 -0.000007983 0.000021445 -0.000019282 -0.000022444 0.000042490 -0.000011279 -0.000020893 0.000018245 -0.000006875 0.000002390 0.000000146 -0.000002513 0.000003140 -0.000003193 342.2199999999998 AuxInfo=1/0/N:21,18,23,20,22,16,24,17,19,14,12,13,15,9,11,10,4,3,7,8,5,6,2,1/E:(19,20)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,19.1,20.1,21.1,22.1/rA:41SOOOO1O1O1O1NNNCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s3s12;s2s13;s1s2s12;s4s14;s9;s1;s10s17;s17;s18;s19;s20;s11s22s23;s12;s13;s14;s15;s9;s16;s16;s3;s18;s18;s20;s4;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000264749 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H17N3O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.2199999999998 0 1 AuxInfo=1/0/N:21,18,23,20,22,16,24,17,19,14,12,13,15,9,11,10,4,3,7,8,5,6,2,1/E:(19,20)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,19.1,20.1,21.1,22.1/rA:41SOOOO1O1O1O1NNNCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s3s12;s2s13;s1s2s12;s4s14;s9;s1;s10s17;s17;s18;s19;s20;s11s22s23;s12;s13;s14;s15;s9;s16;s16;s3;s18;s18;s20;s4;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7733.inp" -scrdir="/scratch/" chk=000264749-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 000264749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000075 0.133254 0.026892 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.485619e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2285.1255826603 282 656 282 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.2199999999998 AuxInfo=1/0/N:21,18,23,20,22,16,24,17,19,14,12,13,15,9,11,10,4,3,7,8,5,6,2,1/E:(19,20)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,19.1,20.1,21.1,22.1/rA:41SOOOO1O1O1O1NNNCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s3s12;s2s13;s1s2s12;s4s14;s9;s1;s10s17;s17;s18;s19;s20;s11s22s23;s12;s13;s14;s15;s9;s16;s16;s3;s18;s18;s20;s4;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827801 0.000000 4.738451 3.636978 0.000000 5.390657 3.775265 3.153582 0.000000 5.998283 7.750566 7.132534 9.677046 0.000000 3.729537 5.713288 5.710478 7.841192 2.276868 0.000000 9.467653 9.360642 6.976792 10.098156 6.259935 7.175103 0.000000 9.325346 9.877958 7.863853 10.992139 4.778622 6.306650 2.286390 0.000000 3.073488 3.694177 3.314133 5.703527 4.250228 2.629119 6.396748 6.419423 0.000000 4.871570 6.487014 5.918639 8.429357 1.287865 1.311522 6.062831 5.026323 2.966524 0.000000 8.723065 8.967883 6.813342 9.963050 5.008333 6.102676 1.294774 1.292148 5.700249 4.920400 0.000000 2.859734 2.377193 2.565123 4.578906 5.694682 3.943352 7.132523 7.523456 1.456057 4.412293 6.646199 0.000000 3.307212 2.421219 1.465583 3.140011 6.669932 4.901663 7.682633 8.257647 2.572732 5.396527 7.316844 1.559260 0.000000 3.576657 1.497363 2.434858 2.456532 7.973479 6.059244 8.908515 9.622894 3.771446 6.686759 8.631759 2.417381 1.545705 0.000000 1.913989 1.456965 3.734066 4.752205 6.362641 4.321367 8.569109 8.819345 2.516233 5.120984 8.021252 1.556629 2.387756 2.406668 0.000000 4.124313 2.502643 3.264327 1.469289 8.998144 6.992292 10.135851 10.827925 4.968217 7.732785 9.860019 3.769499 2.584126 1.534254 3.549293 0.000000 4.418216 4.879248 3.689337 6.534322 3.708427 2.867309 5.057027 5.074487 1.370273 2.554282 4.330021 2.513614 3.463099 4.778067 3.789852 6.019439 0.000000 1.909993 3.922272 6.430177 7.084316 6.258536 4.143911 10.365835 10.008599 4.205834 5.333588 9.533676 4.167832 5.008951 5.086844 2.962892 5.710540 5.415651 0.000000 5.164403 6.146379 5.017536 7.840091 2.376915 2.388073 4.794250 4.181879 2.472058 1.465880 3.772498 3.840047 4.787351 6.141341 4.914870 7.309335 1.451602 5.904390 0.000000 5.464621 5.234346 3.349475 6.440416 4.833611 4.300608 4.165208 4.805611 2.451124 3.829464 3.774326 2.970856 3.647502 4.875407 4.446864 6.175813 1.441370 6.560565 2.458458 0.000000 2.818353 5.323180 7.376626 8.180208 5.794163 3.865020 10.728873 10.048827 4.834743 5.111660 9.759110 5.185163 6.009592 6.333811 4.248999 6.872007 5.887637 1.534766 6.027327 7.201910 0.000000 6.567701 7.363608 5.819002 8.824891 2.721894 3.635070 3.634777 2.771596 3.756397 2.442536 2.479738 5.008945 5.870097 7.248844 6.200952 8.443205 2.498184 7.277376 1.410677 2.831866 7.356902 0.000000 6.788888 6.603937 4.450481 7.596645 5.006421 5.087040 2.773584 3.659830 3.726210 4.289774 2.500454 4.361117 4.969625 6.197371 5.818863 7.468903 2.477801 7.801132 2.825728 1.392074 8.329589 2.456155 0.000000 7.255355 7.548901 5.576719 8.711055 4.120593 4.809959 2.368270 2.374250 4.227882 3.736074 1.472406 5.206344 5.935595 7.263901 6.568491 8.504125 2.857637 8.106939 2.426235 2.432088 8.389914 1.399337 1.421646 0.000000 3.817145 2.676979 2.711454 4.890322 6.149518 4.652743 6.737964 7.381000 2.116888 4.911295 6.401264 1.107499 2.169174 2.702938 2.163183 4.212239 2.713118 4.878819 4.105814 2.706660 5.986354 5.080406 4.017731 5.035565 0.000000 2.941650 2.933789 2.127718 3.271522 6.458766 4.594930 8.127222 8.474461 2.748244 5.224860 7.644051 2.186758 1.110934 2.204007 2.738964 2.686028 3.723058 4.810728 4.845543 4.186434 5.615951 6.001248 5.468829 6.252368 3.080731 0.000000 4.560925 2.117301 2.482142 2.613200 8.538980 6.773438 8.733995 9.691322 4.294545 7.256805 8.610021 2.888535 2.173158 1.107395 3.098595 2.166909 5.095565 5.934883 6.527966 4.891363 7.245175 7.502575 6.117448 7.320696 2.739895 3.074372 0.000000 2.470822 2.082372 4.610815 5.707102 6.419315 4.489569 8.724191 8.919553 2.961885 5.249651 8.160117 2.240045 3.379702 3.290553 1.100831 4.480517 4.093911 2.749929 5.102709 4.758164 4.114459 6.347031 6.054943 6.740567 2.470988 3.814648 3.772013 0.000000 2.531298 3.971406 4.096352 6.150194 3.823298 1.825369 7.079042 6.797811 1.040068 2.566562 6.244950 2.145125 3.146509 4.251279 2.640950 5.278237 2.060585 3.525957 2.633810 3.370332 3.927576 4.036764 4.535793 4.792047 2.979279 3.004331 4.950512 3.034844 0.000000 3.601984 2.838526 3.665644 2.142909 8.650251 6.573992 10.399378 10.877424 4.890588 7.424514 10.003194 3.912735 2.773988 2.183896 3.574816 1.110015 6.026245 5.264710 7.186740 6.405728 6.265272 8.391805 7.718707 8.614869 4.603284 2.425128 3.090038 4.573770 4.997394 0.000000 4.606183 2.693775 4.226869 2.065393 9.849911 7.779699 11.021709 11.756452 5.783027 8.580177 10.771204 4.496915 3.524052 2.177049 3.986987 1.101397 6.886102 5.948477 8.193753 7.035120 7.205858 9.352702 8.341150 9.409211 4.826925 3.706758 2.557145 4.753905 6.059924 1.797605 0.000000 5.003911 4.404997 0.990970 3.833971 6.619703 5.393469 6.429528 7.214690 3.243746 5.473166 6.215171 2.934982 2.030510 3.297180 4.253213 4.015012 3.372594 6.725149 4.544193 3.049657 7.497999 5.247077 4.014124 5.019200 3.202542 2.314758 3.463251 5.132161 3.985482 4.217988 5.045861 0.000000 2.475199 3.987982 6.938407 7.141771 7.359549 5.234119 11.314931 11.053398 5.091818 6.427905 10.532533 4.805346 5.483106 5.260404 3.393988 5.700874 6.357009 1.101651 6.947949 7.413268 2.203424 8.323928 8.697628 9.095113 5.457871 5.308851 6.091794 3.157189 4.502081 5.266671 5.740790 7.342638 0.000000 2.470017 3.908348 6.407413 7.378484 6.010535 4.059408 9.828150 9.516398 3.963453 5.089960 9.025140 3.944617 5.061032 5.158187 2.821305 6.032542 5.056329 1.104052 5.548306 6.132474 2.189963 6.857721 7.320210 7.629770 4.451454 5.079193 5.854779 2.236903 3.421004 5.766092 6.267096 6.730354 1.799408 0.000000 5.401118 4.633411 2.594215 5.629049 5.820453 4.991857 4.810310 5.767594 2.690230 4.730548 4.646807 2.629938 3.074212 4.124543 4.122754 5.447136 2.189740 6.613498 3.454159 1.093136 7.451539 3.924784 2.148270 3.420452 2.137133 3.832336 3.971991 4.506738 3.719000 5.832123 6.260405 2.545966 7.347198 6.206016 0.000000 5.401110 3.955923 2.354956 0.993975 9.092279 7.400096 9.218538 10.144884 5.213380 7.865330 9.108821 4.210448 2.695401 2.489476 4.703557 2.027591 5.891688 7.180044 7.179243 5.701186 8.208336 8.077727 6.787269 7.900244 4.500661 2.868692 2.590655 5.690773 5.745804 2.573649 2.872402 2.945475 7.385898 7.413209 4.908473 0.000000 3.013101 5.662471 7.621078 8.133143 6.318125 4.363897 11.359989 10.661481 5.364933 5.657823 10.382279 5.672635 6.248474 6.551739 4.738847 6.855492 6.463680 2.195030 6.611726 7.785445 1.104292 7.955272 8.938108 9.005251 6.580862 5.685399 7.547848 4.807759 4.427736 6.105244 7.187144 7.711386 2.565004 3.113806 8.005678 8.209775 0.000000 3.010902 5.593881 7.142913 8.336469 4.713600 2.888924 9.893698 9.079057 4.319038 4.106530 8.866388 4.964234 5.881914 6.462012 4.339224 7.126132 5.203369 2.189409 5.143084 6.586085 1.103774 6.426962 7.615152 7.538861 5.769330 5.476947 7.347786 4.247742 3.340137 6.536812 7.602085 7.137811 3.118405 2.530146 6.976664 8.232174 1.789657 0.000000 3.812550 6.093833 8.360836 9.145882 6.321859 4.620097 11.406165 10.643245 5.717772 5.779542 10.414499 6.062547 6.988376 7.226066 5.053738 7.794126 6.701847 2.173071 6.755915 8.006120 1.106285 8.025640 9.086217 9.087925 6.764258 6.665648 8.086392 4.723379 4.841405 7.228916 8.038297 8.512143 2.544933 2.544754 8.280090 9.211230 1.784457 1.793630 0.000000 7.249196 8.298592 6.848303 9.809831 2.353911 3.932820 3.987938 2.453997 4.639990 2.626692 2.704319 5.971436 6.849817 8.243056 7.067520 9.401179 3.484099 7.815085 2.171653 3.924982 7.699558 1.093117 3.450114 2.172726 6.101891 6.888527 8.548307 7.167950 4.742671 9.277319 10.316551 6.234592 8.894125 7.412651 5.017890 9.066088 8.283146 6.692939 8.295554 0.000000 7.629949 7.112534 4.720592 7.810919 6.063695 6.167260 2.426726 3.980024 4.620446 5.381895 2.696868 5.022311 5.475006 6.585816 6.499578 7.839606 3.474456 8.691610 3.918637 2.172232 9.313198 3.434044 1.093329 2.173296 4.518767 6.080553 6.334512 6.738470 5.504667 8.209120 8.680757 4.341550 9.536500 8.186240 2.494015 6.974041 9.923243 8.641899 10.070568 4.337383 0.000000 C13H17N3O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.2199999999998 AuxInfo=1/0/N:21,18,23,20,22,16,24,17,19,14,12,13,15,9,11,10,4,3,7,8,5,6,2,1/E:(19,20)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,19.1,20.1,21.1,22.1/rA:41SOOOO1O1O1O1NNNCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s3s12;s2s13;s1s2s12;s4s14;s9;s1;s10s17;s17;s18;s19;s20;s11s22s23;s12;s13;s14;s15;s9;s16;s16;s3;s18;s18;s20;s4;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2945530 0.1244387 0.0925210 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= 16653 NPrTT= 84809 LenC2= 13724 LenP2D= 42121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.14D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1592.11323954086 -1592.22453020478 -0.111290663919 -1586.87491611861 5.349614086176 -1592.20336462262 -5.328448504010 -1590.63368040512 1.569684217493 -1592.73699326661 -2.103312861483 -1592.71806425112 0.018929015486 -1592.68551532352 0.032548927599 -1592.76152441322 -0.076009089700 -1592.76342383188 -0.001899418661 -1592.76360161931 -0.000177787426 -1592.76361662985 -0.000015010545 -1592.76370051773 -0.000083887875 -1592.76368087763 0.000019640095 -1592.76370182537 -0.000020947735 -1592.76370382085 -0.000001995484 -1592.76370389338 -0.000000072528 -1592.76370402940 -0.000000136015 -1592.76370404086 -0.000000011462 -1592.76370405199 -0.000000011128 -1592.76370405228 -0.000000000297 -1592.76370405239 -0.000000000109 -1592.76370405239 -0.000000000001 -1592.76370405 23 1.586472683825e+03 -8.310697381941e+03 2.846335411403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489381. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 1.15D+03 2.29D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.06D+03 9.09D+00. 123 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 2.29D+00 1.38D-01. 123 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.27D-03 3.71D-03. 100 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 5.35D-07 4.58D-05. 20 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 5.34D-11 1.06D-06. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.93D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 614 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.947 16.620 261.516 3.492 -20.143 125.408 675.045 14.752 581.692 16.612 -97.774 239.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4614.300S Tue Mar 6 01:44:32 2018 -88.10063 -18.82052 -18.81968 -18.81852 -18.80738 -18.80729 -18.80718 -18.76816 -14.23146 -14.21965 -14.07271 -10.02453 -10.01775 -10.00602 -10.00443 -9.99740 -9.99307 -9.98418 -9.96905 -9.96697 -9.95954 -9.95942 -9.95004 -9.90610 -7.70192 -5.72505 -5.72031 -5.71142 -1.12679 -1.11647 -0.99608 -0.97939 -0.97135 -0.96119 -0.93594 -0.92232 -0.84589 -0.78785 -0.76726 -0.75103 -0.74195 -0.72274 -0.68023 -0.66601 -0.65950 -0.62845 -0.60725 -0.57768 -0.57101 -0.56250 -0.55610 -0.53312 -0.52871 -0.50997 -0.50306 -0.48983 -0.48820 -0.47982 -0.47721 -0.46373 -0.45678 -0.45156 -0.44844 -0.43987 -0.43357 -0.42670 -0.42585 -0.41555 -0.40805 -0.40487 -0.39037 -0.38003 -0.37297 -0.36903 -0.35753 -0.35362 -0.34328 -0.33169 -0.33028 -0.30866 -0.30278 -0.29643 -0.29199 -0.28599 -0.27932 -0.27598 -0.27413 -0.26547 -0.25991 -0.25040 -0.24625 -0.23399 -0.22891 -0.22014 -0.15797 -0.14497 -0.08129 -0.05706 -0.03479 -0.02022 -0.01298 0.01680 0.02599 0.03907 0.05382 0.05774 0.05961 0.06484 0.07805 0.08180 0.08625 0.09773 0.10180 0.10446 0.11167 0.11944 0.12202 0.12592 0.13253 0.13593 0.13991 0.14155 0.14512 0.15243 0.15542 0.16072 0.16676 0.17197 0.17749 0.18134 0.19145 0.19767 0.19901 0.21029 0.22004 0.22210 0.23088 0.23737 0.24892 0.25215 0.25959 0.26864 0.27087 0.27471 0.28108 0.28330 0.28648 0.28944 0.29463 0.29926 0.31086 0.31480 0.32279 0.32740 0.33586 0.34577 0.34852 0.35419 0.35729 0.36202 0.36737 0.37316 0.38178 0.38597 0.39995 0.40654 0.41576 0.42366 0.43284 0.44083 0.45812 0.46157 0.47820 0.48624 0.49042 0.49930 0.51933 0.52591 0.53302 0.54387 0.55249 0.55639 0.56708 0.57923 0.58789 0.60155 0.60940 0.62149 0.63692 0.64269 0.65765 0.66526 0.66560 0.67562 0.67820 0.68908 0.69109 0.71672 0.73402 0.74211 0.75496 0.77444 0.78662 0.79849 0.80527 0.82890 0.83662 0.84193 0.85373 0.87502 0.88607 0.89420 0.89886 0.91171 0.92509 0.93409 0.94635 0.95843 0.96666 0.97249 0.99152 1.00068 1.00959 1.03126 1.03481 1.04662 1.05901 1.07001 1.07397 1.08142 1.11167 1.13121 1.13484 1.15167 1.16079 1.17090 1.24095 1.25231 1.26160 1.27238 1.27540 1.31929 1.34167 1.37319 1.40426 1.43055 1.52311 1.56880 1.59773 1.64174 1.68711 1.73003 1.73876 1.77283 5.14025 5.18613 5.27325 7.43487 22.22033 22.40659 22.47837 22.50061 22.51665 22.53716 22.56233 22.58659 22.60183 22.61097 22.61700 22.66602 22.72556 31.32023 31.34640 31.51058 41.43784 41.44208 41.45791 41.48078 41.51768 41.53629 41.55973 191.67672 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O O O N N N 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 0.135634 -0.193953 -0.445986 -0.437927 -0.188857 -0.256417 -0.210244 -0.203680 -0.361714 0.024015 0.016369 -0.196778 -0.152229 -0.071938 -0.446780 -0.333839 0.311606 -0.567019 0.227414 -0.311662 -0.641949 -0.502991 -0.418147 0.445318 0.292689 0.244515 0.261890 0.291257 0.376671 0.198050 0.238471 0.369812 0.271883 0.241691 0.291929 0.359086 0.229708 0.257201 0.223016 0.337919 0.295969 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 21 22 23 24 S O O O O O O O N N N C C C C C C C C C C C C C 0.135634 -0.193953 -0.076174 -0.078841 -0.188857 -0.256417 -0.210244 -0.203680 0.014957 0.024015 0.016369 0.095911 0.092286 0.189952 -0.155523 0.102682 0.311606 -0.053446 0.227414 -0.019734 0.067975 -0.165072 -0.122178 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