Gaussian 09 GINC-KIMIK2019 CBGUSER 000216854 EM64L-G09RevD.01 21-Nov-2017 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 326.60916099999986 0 1 AuxInfo=1/0/N:19,20,12,17,15,11,14,13,16,18,1,10,9,5,7,8,4,6,3,2/E:(1,2)(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s6s15;s1s14;s2;s18;s18;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3688.inp" -scrdir="/scratch/" chk=000216854.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 000216854 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 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 2 3 3 3 3 4 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 17 6 7 8 18 4 5 9 10 13 16 11 14 15 29 12 21 22 13 23 24 25 26 17 27 28 16 30 31 32 33 34 35 19 20 36 37 38 39 40 41 42 1.794 1.6934 1.4407 1.4503 1.7623 1.6608 1.4898 1.743 1.7505 1.4404 1.433 1.4836 1.4793 1.4897 1.0463 1.5362 1.1193 1.1133 1.5292 1.1102 1.1072 1.1091 1.1071 1.5341 1.1277 1.1152 1.5366 1.1207 1.1189 1.1104 1.1047 1.1149 1.1027 1.5242 1.5205 1.1266 1.1014 1.0988 1.0996 1.0976 1.0995 1.1108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 6 6 6 7 7 8 4 4 4 5 5 9 3 2 3 3 11 3 3 15 9 9 9 12 12 21 11 11 11 13 13 23 4 4 4 12 12 25 9 9 9 17 17 27 10 10 10 16 16 30 6 6 6 15 15 32 1 1 1 14 14 34 2 2 2 19 19 20 18 18 18 37 37 38 18 18 18 40 40 41 2 2 2 2 2 2 3 3 3 3 3 3 4 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 8 18 8 18 18 5 9 10 9 10 10 13 16 11 14 14 15 29 29 12 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 17 27 28 27 28 28 16 30 31 30 31 31 15 32 33 32 33 33 14 34 35 34 35 35 19 20 36 20 36 36 37 38 39 38 39 39 40 41 42 41 42 42 105.3134 106.2769 98.4138 117.4771 111.9638 114.8323 107.5986 108.7499 103.6986 115.8734 117.5021 102.5478 116.2371 118.8898 119.9749 115.2674 117.603 112.7816 114.1806 111.6817 114.3521 106.6129 110.5317 109.5078 109.4241 106.0499 111.2697 110.7076 109.6532 109.6024 110.0807 105.3641 110.2516 101.8875 109.9198 112.0006 113.1059 109.0964 114.268 107.8095 109.0984 110.2564 110.0636 104.9029 114.1477 113.194 106.3463 107.9865 108.7544 106.0216 109.4634 103.1003 111.2829 110.7585 113.1237 108.6558 107.72 107.3564 108.0305 112.3609 112.7853 108.3627 108.8507 110.0308 109.0329 112.2834 108.5929 107.9894 112.4501 112.5659 110.625 107.6712 106.9492 106.2226 111.2729 113.1094 112.6386 106.6681 106.1668 106.5218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 18 6 6 6 7 7 7 8 8 8 5 9 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 2 2 2 3 3 3 14 14 14 3 3 3 11 11 11 3 3 3 29 29 29 9 9 9 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 9 9 9 27 27 27 28 28 28 10 10 10 30 30 30 31 31 31 2 2 2 20 20 20 36 36 36 2 2 2 19 19 19 36 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 16 16 16 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 19 20 36 19 20 36 19 20 36 13 13 13 11 14 11 14 11 14 15 29 15 29 15 29 12 25 26 15 32 33 12 21 22 12 21 22 17 27 28 17 27 28 16 30 31 16 30 31 13 23 24 13 23 24 13 23 24 4 25 26 4 25 26 4 25 26 1 34 35 1 34 35 1 34 35 6 32 33 6 32 33 6 32 33 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 78.4633 -46.868 -165.9097 -148.0282 88.5395 -29.7226 -37.6927 -161.125 80.6129 99.5984 -23.8339 -142.096 -155.1965 -28.9586 79.6371 12.4165 -137.3196 133.7151 -16.021 -96.959 113.3049 87.8771 -143.2328 -30.6611 98.2289 -158.9693 -30.0793 58.2725 177.3321 -67.0804 102.2959 -139.7868 -23.4838 -25.1632 96.0052 -149.1711 123.8858 -114.9458 -0.1221 65.7328 -57.2053 -170.6019 -84.7525 152.3094 38.9128 120.2247 -3.8489 -119.8627 -9.9465 -134.0201 109.9661 52.7217 -69.4211 174.7443 -66.8351 171.0221 55.1875 177.3198 55.177 -60.6576 -70.8061 176.4955 52.7148 51.9744 -60.724 175.4953 167.4195 54.7211 -69.0596 176.4792 -65.4813 57.3577 -61.9198 56.1198 178.9587 53.3344 171.374 -65.7871 -88.8254 158.1558 35.8911 37.9976 -75.0213 162.714 152.6231 39.6043 -82.6604 53.412 -68.4169 172.9201 175.4891 53.6602 -65.0028 -65.1703 173.0008 54.3378 -178.4091 61.5382 -59.3237 60.1873 -59.8655 179.2726 -59.5057 -179.5585 59.5797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 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 42 42 42 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= 15576 NPrTT= 75174 LenC2= 13690 LenP2D= 41144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.40D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00271 0.00332 0.00361 0.00456 0.00561 0.00623 0.00641 0.00842 0.00944 0.01456 0.01750 0.01787 0.02380 0.02914 0.03329 0.03552 0.03767 0.04354 0.04448 0.04834 0.05124 0.05286 0.05370 0.05386 0.05418 0.05473 0.05639 0.05713 0.05808 0.05903 0.06075 0.06189 0.06437 0.06596 0.07347 0.07730 0.08131 0.08232 0.08284 0.09045 0.09242 0.09331 0.09481 0.11420 0.11648 0.11690 0.11982 0.12340 0.12771 0.12847 0.13375 0.13617 0.13957 0.14924 0.15403 0.15874 0.15957 0.15997 0.16017 0.16049 0.16066 0.16123 0.16347 0.16674 0.17197 0.17655 0.18021 0.19572 0.20151 0.21149 0.22137 0.22481 0.24065 0.24670 0.25323 0.26073 0.28265 0.28435 0.28670 0.29163 0.29474 0.29571 0.30076 0.30805 0.30925 0.31183 0.31552 0.31625 0.31715 0.31853 0.32127 0.32245 0.32315 0.32421 0.32579 0.32683 0.32711 0.32843 0.32900 0.32934 0.33207 0.33391 0.33442 0.33560 0.33729 0.33777 0.33845 0.34048 0.34994 0.36762 0.37940 0.38622 0.39969 0.41065 0.41899 0.54276 0.82468 0.97889 1.17889 RFO step: Lambda=-1.03170655D-07. 1 2 3 0.00155775 0.00000216 0.00000000 0.00000079 0.00000021 0.00000021 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 A78 A79 A80 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 3.59042 3.56749 3.06285 3.08646 3.83397 3.29657 3.01253 3.28136 3.29865 2.81656 2.79114 2.80708 2.79742 2.79133 1.94869 2.92393 2.10184 2.08934 2.90949 2.08912 2.09355 2.08217 2.09558 2.90318 2.08738 2.08862 2.91075 2.08807 2.09843 2.09070 2.09755 2.07769 2.07943 2.88041 2.87036 2.08574 2.08427 2.08489 2.09189 2.09500 2.08592 2.08938 1.89336 1.89845 1.63604 2.02689 1.97063 1.99370 1.93215 1.82079 1.78899 1.99724 2.08034 1.81626 2.00263 2.00546 2.09593 2.07453 2.10526 2.11806 1.95382 2.01063 1.96353 1.93118 1.87445 1.91191 1.90705 1.87307 1.96470 1.91310 1.89718 1.90010 1.90068 1.88649 1.93301 1.81560 1.90553 1.95211 1.93937 1.91407 1.91945 1.92796 1.89800 1.91941 1.93235 1.86600 1.97538 1.90976 1.92262 1.90345 1.87725 1.87237 1.94743 1.84029 1.93009 1.92512 1.93911 1.87811 1.90378 1.84905 1.84524 1.94143 1.97222 1.94491 1.84205 1.86867 1.69331 2.05947 1.97931 1.97283 1.95869 1.95114 1.88049 1.89876 1.88765 1.88461 1.87041 1.95577 1.96328 1.87966 1.87819 1.91252 1.23541 -0.98403 -3.02900 -2.38884 1.68616 -0.35164 -0.43636 -2.64455 1.60084 1.93042 -0.27776 -2.31556 -2.88164 -0.72502 1.16466 0.60615 -2.66570 2.72003 -0.55182 -1.26335 1.74799 1.21975 -2.59304 -0.91995 1.55045 3.11288 -0.69990 1.02975 3.12976 -1.11116 1.82080 -2.37224 -0.34697 -0.76210 1.38279 -2.86120 2.51207 -1.62623 0.41297 1.50620 -0.61565 -2.65835 -1.76636 2.39497 0.35227 2.01974 -0.10687 -2.16121 -0.43056 -2.55717 1.67167 0.98758 -1.12993 3.09477 -1.16809 2.99760 0.93910 3.06776 0.95026 -1.10823 -1.14464 3.12196 0.97647 0.98025 -1.03633 3.10137 3.03336 1.01677 -1.12871 -3.12349 -1.09017 1.11277 -0.99654 1.03678 -3.04346 1.06174 3.09506 -0.98518 -1.15478 3.08907 1.00792 0.97537 -1.06397 3.13806 3.00057 0.96123 -1.11992 0.88278 -1.25620 2.95896 2.96896 0.82998 -1.23804 -0.94959 -3.08857 1.12659 -3.02478 1.20007 -0.96398 1.18620 -0.87213 -3.03619 -1.18116 3.04369 0.87964 0.00000 0.00005 -0.00006 -0.00005 0.00005 -0.00003 -0.00008 -0.00002 0.00005 0.00000 -0.00004 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00007 -0.00001 -0.00001 0.00002 -0.00007 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 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0.00001 -0.00001 0.00013 0.00010 0.00008 0.00026 0.00033 0.00028 -0.00041 0.00132 -0.00046 0.00127 -0.00043 0.00130 0.00023 0.00013 0.00037 0.00027 0.00032 0.00022 -0.00018 -0.00019 -0.00021 -0.00008 0.00004 -0.00004 0.00027 0.00027 0.00020 -0.00149 -0.00149 -0.00156 0.00013 0.00001 0.00004 0.00186 0.00175 0.00178 -0.00072 -0.00065 -0.00058 -0.00059 -0.00052 -0.00044 -0.00005 -0.00005 -0.00006 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00005 0.00005 0.00003 0.00006 0.00006 0.00002 0.00005 0.00004 0.00004 0.00000 -0.00001 0.00018 0.00014 0.00013 0.00005 0.00001 0.00000 0.00019 0.00011 0.00014 0.00011 0.00003 0.00006 0.00014 0.00007 0.00009 -0.00014 -0.00012 -0.00015 -0.00017 -0.00016 -0.00019 -0.00009 -0.00008 -0.00011 -0.00025 -0.00025 -0.00027 -0.00019 -0.00019 -0.00021 -0.00024 -0.00025 -0.00026 -0.00011 0.00076 -0.00012 -0.00016 0.00107 0.00011 0.00002 -0.00009 0.00021 0.00007 -0.00032 0.00002 -0.00002 0.00002 -0.00004 0.00003 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00006 0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00007 0.00003 0.00001 0.00001 -0.00012 -0.00010 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00026 0.00005 0.00009 -0.00001 -0.00005 0.00018 -0.00037 0.00024 -0.00020 0.00007 0.00048 -0.00026 0.00000 -0.00040 -0.00004 0.00009 0.00035 -0.00033 -0.00009 -0.00001 0.00012 -0.00013 -0.00002 -0.00002 0.00008 -0.00002 0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00005 0.00004 -0.00004 -0.00005 0.00000 0.00005 -0.00001 0.00029 -0.00012 -0.00008 -0.00004 -0.00015 0.00009 0.00044 -0.00023 -0.00010 -0.00001 -0.00005 -0.00007 0.00027 0.00014 0.00001 -0.00031 0.00005 -0.00018 -0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00023 -0.00025 -0.00022 0.00024 0.00011 0.00017 0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00005 0.00011 0.00003 -0.00011 0.00003 -0.00008 0.00002 -0.00065 -0.00049 -0.00073 0.00046 0.00046 0.00044 0.00021 0.00020 0.00018 0.00032 0.00032 0.00030 0.00043 0.00046 0.00019 -0.00053 0.00306 -0.00077 0.00281 -0.00030 0.00328 0.00058 -0.00005 0.00092 0.00030 0.00069 0.00006 -0.00029 -0.00029 -0.00035 -0.00013 -0.00027 -0.00040 0.00034 0.00030 0.00019 -0.00329 -0.00333 -0.00344 -0.00062 -0.00069 -0.00067 0.00296 0.00289 0.00290 -0.00258 -0.00270 -0.00241 -0.00190 -0.00202 -0.00174 0.00002 0.00001 0.00003 0.00012 0.00011 0.00014 0.00012 0.00011 0.00013 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00002 -0.00005 -0.00002 -0.00005 -0.00025 -0.00023 -0.00027 -0.00023 -0.00022 -0.00025 -0.00024 -0.00022 -0.00026 0.00024 0.00009 0.00048 0.00024 0.00009 0.00048 0.00012 -0.00003 0.00037 0.00009 0.00003 0.00008 -0.00026 -0.00033 -0.00028 0.00043 0.00036 0.00041 0.00032 0.00020 0.00023 0.00067 0.00055 0.00058 0.00000 -0.00011 -0.00008 3.59031 3.56826 3.06272 3.08630 3.83504 3.29669 3.01255 3.28127 3.29886 2.81663 2.79082 2.80710 2.79740 2.79135 1.94866 2.92396 2.10180 2.08933 2.90950 2.08913 2.09356 2.08217 2.09557 2.90323 2.08738 2.08861 2.91079 2.08806 2.09844 2.09077 2.09757 2.07770 2.07944 2.88029 2.87026 2.08575 2.08426 2.08488 2.09192 2.09500 2.08591 2.08939 1.89310 1.89850 1.63613 2.02688 1.97058 1.99388 1.93178 1.82103 1.78879 1.99732 2.08082 1.81600 2.00263 2.00506 2.09589 2.07461 2.10561 2.11773 1.95372 2.01062 1.96365 1.93105 1.87443 1.91189 1.90712 1.87304 1.96471 1.91314 1.89720 1.90008 1.90068 1.88645 1.93305 1.81557 1.90549 1.95211 1.93942 1.91405 1.91974 1.92783 1.89792 1.91937 1.93220 1.86609 1.97582 1.90953 1.92251 1.90344 1.87720 1.87229 1.94770 1.84044 1.93010 1.92481 1.93916 1.87793 1.90377 1.84907 1.84527 1.94141 1.97221 1.94491 1.84182 1.86841 1.69309 2.05971 1.97943 1.97300 1.95870 1.95115 1.88050 1.89879 1.88763 1.88456 1.87052 1.95580 1.96317 1.87969 1.87811 1.91254 1.23476 -0.98452 -3.02973 -2.38838 1.68662 -0.35120 -0.43616 -2.64434 1.60102 1.93074 -0.27744 -2.31526 -2.88121 -0.72456 1.16485 0.60562 -2.66264 2.71926 -0.54901 -1.26365 1.75127 1.22032 -2.59308 -0.91903 1.55075 3.11357 -0.69984 1.02946 3.12947 -1.11151 1.82067 -2.37250 -0.34737 -0.76176 1.38309 -2.86101 2.50878 -1.62955 0.40953 1.50559 -0.61633 -2.65902 -1.76340 2.39786 0.35517 2.01716 -0.10957 -2.16363 -0.43246 -2.55920 1.66994 0.98759 -1.12992 3.09480 -1.16797 2.99770 0.93924 3.06788 0.95037 -1.10810 -1.14466 3.12196 0.97645 0.98027 -1.03629 3.10139 3.03331 1.01675 -1.12876 -3.12374 -1.09040 1.11251 -0.99677 1.03656 -3.04372 1.06150 3.09484 -0.98544 -1.15454 3.08916 1.00840 0.97561 -1.06389 3.13854 3.00069 0.96120 -1.11956 0.88287 -1.25617 2.95904 2.96870 0.82965 -1.23832 -0.94916 -3.08821 1.12700 -3.02446 1.20028 -0.96375 1.18687 -0.87158 -3.03561 -1.18116 3.04358 0.87955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.008109 0.001557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.451934e-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 2 2 2 2 3 3 3 3 4 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 17 6 7 8 18 4 5 9 10 13 16 11 14 15 29 12 21 22 13 23 24 25 26 17 27 28 16 30 31 32 33 34 35 19 20 36 37 38 39 40 41 42 1.9 1.8878 1.6208 1.6333 2.0289 1.7445 1.5942 1.7364 1.7456 1.4905 1.477 1.4854 1.4803 1.4771 1.0312 1.5473 1.1122 1.1056 1.5396 1.1055 1.1079 1.1018 1.1089 1.5363 1.1046 1.1053 1.5403 1.105 1.1104 1.1063 1.11 1.0995 1.1004 1.5242 1.5189 1.1037 1.1029 1.1033 1.107 1.1086 1.1038 1.1057 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 6 6 6 7 7 8 4 4 4 5 5 9 3 2 3 3 11 3 3 15 9 9 9 12 12 21 11 11 11 13 13 23 4 4 4 12 12 25 9 9 9 17 17 27 10 10 10 16 16 30 6 6 6 15 15 32 1 1 1 14 14 34 2 2 2 19 19 20 18 18 18 37 37 38 18 18 18 40 40 41 2 2 2 2 2 2 3 3 3 3 3 3 4 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 8 18 8 18 18 5 9 10 9 10 10 13 16 11 14 14 15 29 29 12 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 17 27 28 27 28 28 16 30 31 30 31 31 15 32 33 32 33 33 14 34 35 34 35 35 19 20 36 20 36 36 37 38 39 38 39 39 40 41 42 41 42 42 108.4813 108.7732 93.7381 116.1325 112.909 114.2308 110.7039 104.3236 102.5015 114.4336 119.1946 104.064 114.7422 114.9044 120.0877 118.8615 120.6224 121.356 111.9454 115.2007 112.5019 110.6486 107.3983 109.5445 109.2657 107.3187 112.5693 109.6128 108.7007 108.8676 108.9011 108.0882 110.7532 104.0264 109.179 111.8476 111.1179 109.668 109.9762 110.4639 108.7474 109.9739 110.7157 106.914 113.1807 109.4213 110.1578 109.0597 107.5583 107.2788 111.5792 105.441 110.5862 110.3011 111.1028 107.6079 109.0785 105.9427 105.7245 111.2355 112.9999 111.4354 105.5415 107.0667 97.0195 117.999 113.4062 113.035 112.2245 111.7918 107.7443 108.7908 108.1545 107.9805 107.1669 112.0576 112.4878 107.6968 107.6124 109.5791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 7 8 18 6 6 6 7 7 7 8 8 8 5 9 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 2 2 2 3 3 3 14 14 14 3 3 3 11 11 11 3 3 3 29 29 29 9 9 9 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 9 9 9 27 27 27 28 28 28 10 10 10 30 30 30 31 31 31 2 2 2 20 20 20 36 36 36 2 2 2 19 19 19 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 16 16 16 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 16 16 16 19 20 36 19 20 36 19 20 36 13 13 13 11 14 11 14 11 14 15 29 15 29 15 29 12 25 26 15 32 33 12 21 22 12 21 22 17 27 28 17 27 28 16 30 31 16 30 31 13 23 24 13 23 24 13 23 24 4 25 26 4 25 26 4 25 26 1 34 35 1 34 35 1 34 35 6 32 33 6 32 33 6 32 33 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 70.7835 -56.3807 -173.549 -136.8707 96.6097 -20.1475 -25.0019 -151.5215 91.7213 110.6052 -15.9145 -132.6717 -165.1058 -41.5406 66.7301 34.7298 -152.7333 155.8463 -31.6168 -72.3845 100.1524 69.8864 -148.57 -52.7094 88.8342 178.3548 -40.1016 59.0004 179.3221 -63.6649 104.324 -135.9191 -19.8802 -43.6651 79.228 -163.9346 143.931 -93.1759 23.6615 86.2992 -35.274 -152.3123 -101.205 137.2218 20.1834 115.7226 -6.1234 -123.8283 -24.6692 -146.5152 95.7799 56.5839 -64.74 177.3171 -66.9265 171.7496 53.8067 175.7699 54.446 -63.4969 -65.5833 178.8749 55.9479 56.1644 -59.3774 177.6955 173.7985 58.2567 -64.6704 -178.9629 -62.4622 63.7572 -57.0977 59.403 -174.3776 60.8331 177.3339 -56.4467 -66.1638 176.9905 57.7493 55.8845 -60.9611 179.7977 171.9199 55.0742 -64.167 50.5796 -71.9748 169.5361 170.1089 47.5544 -70.9346 -54.4075 -176.9619 64.549 -173.3071 68.7591 -55.232 67.9642 -49.9696 -173.9607 -67.6756 174.3906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.60916099999986 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1.775412 0.000000 5.967112 3.139383 2.335770 3.590033 3.355155 3.052469 4.173979 2.182076 2.793691 1.031204 3.474888 4.333914 3.947054 3.414221 2.131279 2.614830 4.750730 4.671485 5.832583 4.627732 3.118903 4.347474 5.056823 5.057367 4.962385 3.477283 3.037265 3.843146 0.000000 7.604156 4.248578 2.792311 3.063174 3.138554 2.709803 5.346751 4.326347 4.411052 2.118536 5.153822 5.176668 4.001119 5.357154 1.104960 2.169112 6.158379 5.108111 6.516304 5.207968 5.137398 6.204006 5.660824 5.999912 4.532185 3.722426 5.052533 6.164795 2.965341 0.000000 8.376414 4.683936 3.563848 3.727111 4.470058 3.425776 5.417412 4.540090 4.761458 2.131995 5.104191 5.191476 4.030941 5.813144 1.110441 2.153509 6.920166 6.090035 7.341064 6.345525 4.718272 6.182169 5.964099 5.759703 4.602448 3.290702 5.564946 6.364683 2.727242 1.784069 0.000000 8.843922 3.644146 4.770365 5.461769 4.974995 2.067776 3.984209 4.377017 6.104518 3.465897 6.873196 7.234831 6.182531 6.727357 2.186102 1.106348 7.754409 4.876594 5.897995 5.664907 6.556874 7.869722 7.876115 7.956079 6.800053 5.608963 6.096592 7.368927 3.677532 2.517244 2.458337 0.000000 7.935057 2.784410 4.348409 5.370915 4.855652 2.136938 3.010152 3.099234 5.250561 2.787973 5.939770 6.615639 5.863989 5.719111 2.199024 1.109973 6.963663 4.579607 5.484704 5.288624 5.459409 6.838426 7.365906 7.271963 6.689520 5.193186 5.053502 6.158413 2.506522 3.101547 2.532405 1.788575 0.000000 2.442598 5.498443 3.214593 4.218353 2.688143 5.828260 7.042974 4.591484 2.760850 4.728127 3.956995 4.586193 5.066629 2.189207 5.826817 6.462401 1.099467 5.203773 6.339265 3.824535 4.833459 4.012498 4.191774 5.587265 5.817161 5.699913 2.527759 3.105393 4.817627 5.701075 6.716502 7.406263 6.854278 0.000000 2.440072 6.683730 4.013441 4.712048 4.122038 7.146906 8.118798 5.443879 2.797501 5.426516 3.371634 4.060351 5.055785 2.211816 6.744874 7.539263 1.100387 6.717450 7.752433 5.404060 4.332501 2.946909 3.574911 4.830679 5.785141 5.730683 3.112724 2.548262 5.418924 6.777653 7.462960 8.549826 7.763661 1.817679 0.000000 6.542617 2.425236 5.071002 6.459206 4.086220 2.470543 3.367086 3.696201 6.073673 4.970378 7.457598 8.188898 7.674449 5.816763 4.767832 3.946250 6.231195 1.103728 2.208658 2.199399 7.606109 8.103415 8.394975 9.201767 8.458091 7.632326 4.862182 6.630225 4.883581 4.670859 5.798345 4.344428 4.457960 5.668950 7.283279 0.000000 7.330523 2.916152 6.922831 8.502774 6.211862 4.016310 2.651816 4.253651 7.523926 6.512478 8.822084 9.847819 9.520324 6.948831 6.424668 5.247895 7.526242 2.193531 1.102946 3.547592 8.780574 9.324624 10.168684 10.772663 10.428849 9.323183 5.853320 7.461293 6.051991 6.669281 7.329514 5.626732 5.251087 7.244953 8.623505 2.555077 0.000000 5.850445 3.125474 6.586110 8.277890 5.860236 4.663685 3.343923 3.842833 6.823538 6.484460 8.139915 9.297299 9.242399 5.949714 6.791181 5.901939 6.375566 2.188408 1.103274 2.828375 8.204319 8.454337 9.522205 10.220293 10.210052 9.167477 4.875218 6.365570 5.928253 7.067109 7.769224 6.547195 5.857159 6.222671 7.460984 3.126582 1.793776 0.000000 6.707076 3.843247 7.049678 8.601204 6.008240 4.783011 4.183775 4.928370 7.621946 7.077163 9.039207 10.001138 9.762697 6.902094 7.122580 6.201405 7.109469 2.139442 1.106979 2.935225 9.213362 9.452264 10.129221 11.004943 10.624819 9.767683 5.871262 7.525845 6.745803 7.151582 8.146034 6.637829 6.425476 6.688178 8.197980 2.551479 1.789619 1.787912 0.000000 4.668112 3.863389 5.102726 6.531545 3.788249 4.420349 5.105189 4.279916 5.642996 5.752956 7.126064 7.909976 7.781196 4.966474 6.104450 5.785247 4.787717 2.128435 2.902749 1.108625 7.578334 7.491980 7.825199 8.976443 8.569344 8.047929 4.165021 5.813393 5.661665 5.913778 7.214143 6.440787 6.261697 4.143164 5.816976 2.554550 3.917065 3.207299 2.796390 0.000000 3.592068 3.125042 4.579006 6.229478 3.721300 4.277746 4.358994 3.008996 4.672727 5.073075 6.087939 7.143168 7.238239 3.730553 5.743122 5.446725 3.866956 2.187429 2.846765 1.103821 6.424859 6.343383 7.189136 8.129524 8.169892 7.401741 2.787394 4.379669 4.711595 5.855262 6.804003 6.313300 5.644181 3.614358 4.959555 3.121119 3.826977 2.620195 3.278860 1.786461 0.000000 4.291418 2.997207 3.336894 4.834237 2.149113 3.284539 4.549978 3.044059 4.018345 4.005914 5.496188 6.241419 6.042363 3.622767 4.487109 4.430808 3.765333 2.194154 3.556848 1.105651 5.913277 5.996745 6.263190 7.303177 6.867789 6.266422 2.858059 4.577363 3.996572 4.349080 5.588540 5.225921 4.940323 3.142401 4.796340 2.527242 4.370400 3.837272 3.935373 1.786975 1.805227 0.000000 0.2983313 0.2036017 0.1393140 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= 255 257 258 258 258 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 75174 LenC2= 13492 LenP2D= 40106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.22D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 258 258 258 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2076.80445727845 -2076.75276490849 0.051692369969 -2077.34142803263 -0.588663124146 -2077.42896186908 -0.087533836446 -2077.63087147402 -0.201909604937 -2077.63669414447 -0.005822670459 -2077.63964725819 -0.002953113715 -2077.64032858892 -0.000681330734 -2077.64034874306 -0.000020154137 -2077.64035107147 -0.000002328406 -2077.64024888153 0.000102189932 -2077.64025004337 -0.000001161838 -2077.64024963590 0.000000407468 -2077.64025031562 -0.000000679717 -2077.64025033092 -0.000000015299 -2077.64025033336 -0.000000002440 -2077.64025033358 -0.000000000219 -2077.64025033356 0.000000000020 -2077.64025033365 -0.000000000090 -2077.64025033 19 2.072373524834e+03 -9.716837947041e+03 3.160822271167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02752806e+00 4.50431561e-01 -2.15912343e-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 42 17 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017428839 -0.032537594 -0.009028713 0.005028074 -0.015405970 0.114271618 -0.013035475 0.044088791 -0.084699853 -0.012614475 0.005118733 0.019437137 0.057267767 -0.054283312 0.075226685 0.004206943 0.010410225 0.052088099 0.152772613 0.065751897 -0.099786290 -0.151771241 -0.038091912 -0.095361427 -0.009374654 -0.013914545 0.004781300 0.014974411 -0.007005451 -0.001153504 -0.003310625 0.007843974 -0.016895757 -0.007710708 -0.003439046 -0.001881862 -0.028092912 0.009992311 0.006469400 0.019587248 0.006743993 -0.009219956 -0.009090662 0.027915483 0.004182217 -0.009681688 0.016021712 0.006887660 -0.015158058 0.021835524 0.019115394 0.019645998 -0.049209500 0.051509059 0.013061130 -0.003621314 -0.007556240 -0.017534530 0.000671188 0.009715817 -0.004657749 -0.003694609 0.002793057 0.005045555 0.002132413 0.004018401 0.003030597 0.002434415 0.000908365 0.001292140 0.002366968 -0.002083783 -0.001546778 0.000693294 -0.007628936 -0.000616606 -0.000237631 -0.003197159 -0.013353798 -0.004187531 0.001838546 -0.002147190 0.003022058 0.005431198 -0.010656744 -0.004038814 0.010499846 -0.000561047 0.000155268 -0.010586246 0.005878390 -0.003005189 0.000729431 -0.004931286 0.000622256 -0.003742998 -0.001589022 0.002583935 -0.003017817 -0.002629978 0.000821906 -0.010349676 -0.000513709 0.000192812 -0.002288961 -0.006226160 0.004196292 -0.016030974 0.000748403 0.001926592 -0.000645601 -0.003364428 -0.000410957 -0.003681323 -0.001886094 -0.000287745 0.004806437 0.006909760 -0.002293528 0.001834839 0.001949929 -0.000874122 -0.003677925 0.003227822 -0.001003268 -0.004029504 0.152772613 0.031234693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2077.75386709211 -2077.75387820890 -0.000011116792 -2077.75387533893 0.000002869966 -2077.75387852870 -0.000003189766 -2077.75387865302 -0.000000124317 -2077.75387867388 -0.000000020866 -2077.75387867861 -0.000000004728 -2077.75387867890 -0.000000000290 -2077.75387867903 -0.000000000126 -2077.75387867899 0.000000000036 -2077.75387868 10 2.070127289146e+03 -9.521176012200e+03 3.065028616812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 42 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|41 H 1S|2S|42 H 1S|2S 0.74382 1.22405 0.97383 1.01259 1.07886 0.93050 1.79677 1.79030 1.80042 0.22836 0.22882 0.22806 0.84085 0.75880 0.88745 0.86910 0.75440 0.94116 0.74115 1.22720 0.97948 1.00421 1.17509 0.55801 1.79531 1.79726 1.79565 0.20894 0.21014 0.20974 0.68114 0.68863 0.67469 0.30717 0.52152 0.41760 0.74221 1.22738 0.95355 1.02754 1.01602 0.25457 1.82980 1.83003 1.83025 0.16532 0.16537 0.16540 0.56103 0.56580 0.56603 0.25207 0.25901 0.21045 1.13248 0.85929 0.94298 0.95378 1.02580 1.24661 1.11595 0.31287 0.46296 0.41261 1.13267 0.85911 0.95905 1.01337 1.13388 1.11331 1.08012 0.45992 0.44733 0.42746 1.13269 0.85907 0.96594 0.94781 1.24440 1.03415 1.02925 0.46042 0.31381 0.40869 1.13288 0.85887 0.98232 1.01965 0.99113 1.12543 1.13810 0.37039 0.45955 0.43976 1.13282 0.85897 0.97289 1.02469 0.98123 1.16971 1.11891 0.36857 0.49265 0.44258 1.15918 0.83126 0.79218 0.78939 1.02063 1.01458 1.03839 0.28643 0.29058 0.32039 1.15928 0.83113 0.81124 0.82441 1.12525 0.97077 0.98003 0.43555 0.27150 0.28431 1.17436 0.81425 0.73427 0.62402 0.80177 0.93929 0.87470 0.06737 0.18798 0.11785 1.17427 0.81425 0.72605 0.61498 0.88208 0.89799 0.89103 0.12744 0.12908 0.11026 1.17444 0.81416 0.74651 0.62376 0.82212 0.89656 0.85360 0.11463 0.11557 0.13677 1.17435 0.81422 0.73554 0.62294 0.93468 0.78037 0.91134 0.21071 0.00735 0.14272 1.17433 0.81431 0.73626 0.60736 0.85798 0.86046 0.91284 0.05247 0.10106 0.17162 1.17444 0.81420 0.74924 0.60793 0.85823 0.77474 0.94790 0.07958 0.09106 0.20298 1.17453 0.81404 0.74125 0.76183 0.88168 0.74623 0.93954 0.20088 0.07521 0.21644 1.17462 0.81387 0.74475 0.68685 0.88913 0.81498 0.80694 0.04676 0.10694 0.17412 1.17420 0.81438 0.72468 0.69458 0.86568 0.93226 0.92924 0.11785 0.19973 0.19637 1.17418 0.81431 0.72224 0.72098 0.91735 0.88394 0.93397 0.16111 0.15063 0.19042 0.51300 0.26430 0.51451 0.25622 0.50931 0.25749 0.50897 0.28911 0.51487 0.24971 0.51103 0.27427 0.50823 0.19666 0.51201 0.25206 0.47871 0.16286 0.51088 0.23629 0.51097 0.27451 0.51041 0.24929 0.51019 0.26040 0.50630 0.18872 0.51183 0.23267 0.50669 0.18701 0.50390 0.22941 0.50661 0.25356 0.50257 0.26428 0.50141 0.27271 0.50493 0.26256 0.49396 0.17301 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 42 Cl S P O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.088147 1.007079 1.378176 -0.465326 -0.626222 -0.396239 -0.518090 -0.563033 -0.543007 -0.693470 -0.335862 -0.367432 -0.298115 -0.334234 -0.288696 -0.300307 -0.551639 -0.258947 -0.648966 -0.669121 0.222696 0.229269 0.233204 0.201921 0.235421 0.214695 0.295111 0.235921 0.358427 0.252833 0.214527 0.240295 0.229403 0.304980 0.255500 0.306295 0.266692 0.239828 0.233156 0.225881 0.232515 0.333029 0.00000 -7.32615270e-01 9.16693596e-01 -2.50443719e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8621 2.3300 -0.6366 3.0499 -124.0533 -143.4598 -152.9296 -12.7814 19.9284 -1.6782 16.0943 -3.3123 -12.7820 -12.7814 19.9284 -1.6782 -99.4904 210.5349 98.9510 -0.5480 -19.7542 55.1815 -23.8817 33.1780 60.8647 4.1028 -5409.7433 -3808.9207 -1000.3019 -334.1993 168.3936 -67.5798 -351.5439 -17.8216 -271.9095 -1490.3592 -1166.5623 -772.5723 -63.8664 -20.9008 -35.5286 0 -2077.7538787 6.297E-9 2.779E-5 11.965699,-2.4625776,-9.5031213,-9.50264,14.8162591,-1.2476752 C01 [X(C10H22Cl1N2O5P1S1)] -0.7326153 0.9166936 -0.2504437 @ -0.000005040 -0.000002041 0.000009635 -0.000006249 0.000010511 -0.000158285 0.000028536 -0.000103084 0.000096218 0.000038543 0.000004302 -0.000004148 -0.000058790 0.000051460 -0.000034561 -0.000027236 0.000052635 0.000037262 -0.000049729 -0.000012315 0.000033695 0.000043155 -0.000005863 0.000028730 0.000016750 0.000061063 -0.000032972 -0.000031848 0.000024846 -0.000079320 -0.000007068 -0.000007888 0.000019677 -0.000001465 0.000009680 0.000009327 -0.000007481 0.000003601 -0.000006909 -0.000002975 -0.000020643 0.000011313 0.000048501 0.000001562 0.000001534 0.000012839 -0.000040955 0.000002540 -0.000005025 -0.000006550 0.000004745 0.000022560 -0.000074348 0.000034731 -0.000032302 0.000014741 -0.000004047 0.000009720 0.000020457 -0.000001782 -0.000002162 -0.000001667 0.000005761 -0.000002918 0.000000479 0.000004429 -0.000002107 0.000002933 0.000007558 -0.000004223 0.000000084 0.000006454 0.000003558 0.000004306 0.000005989 0.000004145 0.000002607 0.000006802 0.000013621 -0.000008272 0.000010336 -0.000011053 -0.000006345 0.000014687 -0.000005117 0.000022062 0.000009229 0.000000746 -0.000004572 -0.000006950 -0.000000965 -0.000000448 -0.000007867 0.000001529 0.000017881 -0.000010215 0.000012941 -0.000005456 -0.000008701 0.000000947 0.000001843 0.000009105 -0.000003714 0.000003475 0.000007992 0.000013240 0.000007398 -0.000003340 0.000002390 -0.000003192 -0.000004835 0.000002581 -0.000008949 -0.000003777 0.000007939 -0.000006044 -0.000006761 -0.000007138 -0.000000207 0.000000265 -0.000010103 0.000000825 0.000001854 0.000000467 0.000000088 -0.000005396 326.60916099999986 AuxInfo=1/0/N:19,20,12,17,15,11,14,13,16,18,1,10,9,5,7,8,4,6,3,2/E:(1,2)(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s6s15;s1s14;s2;s18;s18;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000216854 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C10H22ClN2O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.60916099999986 0 1 AuxInfo=1/0/N:19,20,12,17,15,11,14,13,16,18,1,10,9,5,7,8,4,6,3,2/E:(1,2)(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s6s15;s1s14;s2;s18;s18;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5009.inp" -scrdir="/scratch/" chk=000216854-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 000216854 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 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000326 0.000087 0.096386 0.026651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.695065e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2308.2662641424 268 604 268 92 92 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 42 42 42 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 0 326.60916099999986 AuxInfo=1/0/N:19,20,12,17,15,11,14,13,16,18,1,10,9,5,7,8,4,6,3,2/E:(1,2)(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s6s15;s1s14;s2;s18;s18;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.085675 0.000000 5.141155 4.325217 0.000000 6.385871 5.909637 1.744470 0.000000 4.781267 4.098431 1.594163 2.747889 0.000000 7.069977 1.887836 3.873615 5.090752 3.635368 0.000000 7.355411 1.620788 5.788995 7.308231 5.697900 2.851448 0.000000 5.040446 1.633282 3.503272 5.176596 3.693986 2.866380 2.761608 0.000000 4.152970 4.951136 1.736421 2.749026 2.801166 5.086003 6.323761 3.640437 0.000000 6.263618 3.658966 1.745569 2.721856 2.881504 3.053671 4.818019 2.960986 2.745049 0.000000 5.113379 6.127159 2.794258 3.069494 4.126214 6.195940 7.351561 4.722894 1.485440 3.412119 0.000000 6.168270 7.121708 3.144024 2.493633 4.457807 6.818610 8.408880 5.896017 2.521873 3.916835 1.547275 0.000000 6.975681 6.758075 2.727834 1.490457 4.068590 6.070221 8.023880 5.801880 3.013600 3.233439 2.567711 1.539634 0.000000 2.806824 4.711786 2.772731 4.091753 3.202657 5.339731 6.056460 3.317410 1.480327 3.686225 2.576448 3.824692 4.485737 0.000000 7.482665 3.775466 2.812865 3.372933 3.498080 2.495508 4.726512 3.695437 4.158924 1.477107 4.803469 5.054309 4.018123 5.065329 0.000000 7.815932 2.844971 3.874207 4.791323 4.181162 1.477009 3.456038 3.332552 5.088526 2.519039 5.901959 6.402779 5.501448 5.654860 1.540304 0.000000 1.899969 5.664206 3.492633 4.548188 3.399102 6.219832 7.109878 4.500167 2.470923 4.832044 3.473287 4.357283 5.112135 1.536295 6.102757 6.736524 0.000000 5.727839 2.028850 4.980837 6.542143 4.081630 2.859995 3.050128 3.082824 5.684404 4.944001 7.082628 7.984674 7.668410 5.195432 5.040645 4.273651 5.629989 0.000000 6.367089 2.845477 6.402915 8.016122 5.559136 4.037146 3.134514 3.946047 6.919535 6.257653 8.283043 9.311068 9.082410 6.233750 6.349006 5.380311 6.652229 1.524248 0.000000 4.386700 2.869187 4.344014 5.907849 3.251577 3.610404 4.218151 3.171421 4.843092 4.816372 6.310330 7.192865 7.065951 4.194565 5.246935 4.907571 4.323801 1.518929 2.608500 0.000000 5.792733 5.986175 3.210690 3.564019 4.683508 6.089738 7.025822 4.555779 2.146824 3.227895 1.112245 2.186915 2.872869 3.127108 4.577122 5.597130 4.310786 7.227888 8.361956 6.659744 0.000000 4.741225 6.762119 3.692499 4.025392 4.826225 7.051392 7.964266 5.260046 2.100266 4.418616 1.105630 2.178389 3.512157 2.622823 5.848779 6.861414 3.293195 7.614691 8.719684 6.722409 1.786521 0.000000 5.880247 7.584632 3.439350 2.700954 4.443124 7.289883 8.979038 6.397716 2.816477 4.593495 2.182784 1.105514 2.166445 3.929318 5.707461 7.048313 4.052865 8.190502 9.535362 7.234743 3.096723 2.474390 0.000000 6.976138 7.990263 4.179938 3.440095 5.551457 7.708013 9.182986 6.706409 3.459383 4.707992 2.172699 1.107861 2.168618 4.671677 5.795686 7.155184 5.246105 8.980586 10.273704 8.229170 2.464645 2.520635 1.791659 0.000000 7.838770 7.709505 3.637052 2.057077 4.791727 6.857531 8.979240 6.844549 4.035671 4.168418 3.532512 2.201619 1.101836 5.483828 4.715037 6.245944 5.946148 8.540877 9.992739 7.928489 3.864098 4.358763 2.524556 2.519118 0.000000 7.453555 6.469430 2.969256 2.130063 4.456315 5.755959 7.575625 5.538814 3.316194 2.824956 2.805789 2.197835 1.108933 4.772340 3.502477 4.960133 5.670378 7.637310 9.001760 7.231067 2.666462 3.833926 3.098666 2.553810 1.807279 0.000000 2.949778 3.693869 2.851177 4.457928 3.005575 4.533388 5.034515 2.359005 2.134210 3.465974 3.395281 4.645660 5.042878 1.104592 4.709683 5.019826 2.177080 4.169157 5.157282 3.282558 3.724059 3.609990 4.842168 5.526640 6.073102 5.188264 0.000000 2.996226 5.247374 3.657258 4.860277 4.279941 6.070879 6.406084 3.703258 2.112972 4.290382 2.633913 4.075709 4.965953 1.105253 5.727451 6.271604 2.187020 5.915615 6.794587 5.007996 2.983198 2.342482 4.280401 4.715080 5.980279 5.149305 1.775412 0.000000 5.967112 3.139383 2.335770 3.590033 3.355154 3.052469 4.173979 2.182076 2.793691 1.031203 3.474888 4.333913 3.947054 3.414221 2.131279 2.614829 4.750730 4.671485 5.832583 4.627733 3.118903 4.347474 5.056824 5.057367 4.962384 3.477283 3.037265 3.843146 0.000000 7.604156 4.248578 2.792312 3.063175 3.138554 2.709803 5.346751 4.326347 4.411053 2.118537 5.153822 5.176669 4.001119 5.357154 1.104960 2.169112 6.158380 5.108111 6.516305 5.207968 5.137399 6.204007 5.660825 5.999912 4.532185 3.722426 5.052533 6.164795 2.965341 0.000000 8.376414 4.683936 3.563849 3.727112 4.470058 3.425776 5.417412 4.540090 4.761459 2.131995 5.104191 5.191476 4.030941 5.813143 1.110441 2.153509 6.920166 6.090035 7.341064 6.345526 4.718272 6.182170 5.964099 5.759703 4.602447 3.290703 5.564946 6.364683 2.727242 1.784069 0.000000 8.843921 3.644145 4.770365 5.461769 4.974995 2.067776 3.984209 4.377017 6.104518 3.465896 6.873195 7.234830 6.182530 6.727356 2.186101 1.106348 7.754409 4.876593 5.897995 5.664907 6.556873 7.869721 7.876115 7.956078 6.800052 5.608962 6.096590 7.368926 3.677531 2.517243 2.458337 0.000000 7.935056 2.784409 4.348409 5.370916 4.855652 2.136937 3.010152 3.099234 5.250562 2.787972 5.939769 6.615639 5.863989 5.719110 2.199024 1.109973 6.963663 4.579607 5.484704 5.288624 5.459408 6.838425 7.365907 7.271963 6.689520 5.193186 5.053501 6.158412 2.506522 3.101547 2.532405 1.788575 0.000000 2.442597 5.498443 3.214593 4.218353 2.688143 5.828259 7.042974 4.591484 2.760850 4.728128 3.956995 4.586193 5.066629 2.189207 5.826817 6.462400 1.099468 5.203773 6.339265 3.824535 4.833459 4.012499 4.191774 5.587265 5.817161 5.699912 2.527759 3.105393 4.817627 5.701075 6.716502 7.406262 6.854278 0.000000 2.440071 6.683730 4.013441 4.712048 4.122038 7.146905 8.118798 5.443879 2.797501 5.426516 3.371635 4.060351 5.055785 2.211816 6.744874 7.539262 1.100387 6.717450 7.752433 5.404061 4.332501 2.946909 3.574911 4.830679 5.785141 5.730683 3.112725 2.548262 5.418925 6.777654 7.462961 8.549826 7.763661 1.817679 0.000000 6.542617 2.425235 5.071002 6.459206 4.086220 2.470543 3.367086 3.696201 6.073673 4.970378 7.457598 8.188898 7.674448 5.816763 4.767832 3.946251 6.231196 1.103729 2.208658 2.199400 7.606109 8.103415 8.394975 9.201767 8.458091 7.632326 4.862182 6.630225 4.883582 4.670859 5.798346 4.344428 4.457960 5.668950 7.283280 0.000000 7.330523 2.916153 6.922831 8.502774 6.211862 4.016310 2.651816 4.253651 7.523926 6.512478 8.822085 9.847819 9.520324 6.948832 6.424668 5.247895 7.526243 2.193532 1.102947 3.547592 8.780575 9.324625 10.168685 10.772663 10.428849 9.323183 5.853320 7.461293 6.051991 6.669282 7.329514 5.626732 5.251087 7.244953 8.623506 2.555077 0.000000 5.850445 3.125474 6.586110 8.277890 5.860236 4.663685 3.343923 3.842832 6.823538 6.484460 8.139915 9.297298 9.242398 5.949714 6.791181 5.901939 6.375566 2.188408 1.103274 2.828375 8.204318 8.454337 9.522205 10.220293 10.210051 9.167476 4.875217 6.365570 5.928253 7.067109 7.769224 6.547194 5.857158 6.222670 7.460984 3.126582 1.793776 0.000000 6.707076 3.843247 7.049679 8.601205 6.008241 4.783011 4.183776 4.928370 7.621946 7.077163 9.039207 10.001138 9.762697 6.902095 7.122580 6.201406 7.109469 2.139443 1.106979 2.935225 9.213362 9.452265 10.129222 11.004943 10.624819 9.767684 5.871262 7.525846 6.745804 7.151583 8.146034 6.637830 6.425477 6.688178 8.197981 2.551479 1.789619 1.787913 0.000000 4.668112 3.863389 5.102726 6.531546 3.788250 4.420349 5.105190 4.279916 5.642996 5.752957 7.126064 7.909976 7.781196 4.966475 6.104451 5.785248 4.787718 2.128434 2.902748 1.108624 7.578334 7.491981 7.825199 8.976443 8.569345 8.047929 4.165021 5.813393 5.661666 5.913779 7.214144 6.440787 6.261697 4.143164 5.816977 2.554551 3.917066 3.207299 2.796390 0.000000 3.592068 3.125042 4.579006 6.229478 3.721300 4.277745 4.358994 3.008997 4.672727 5.073075 6.087939 7.143167 7.238238 3.730554 5.743122 5.446725 3.866956 2.187429 2.846764 1.103821 6.424859 6.343384 7.189136 8.129524 8.169892 7.401741 2.787394 4.379669 4.711595 5.855262 6.804003 6.313299 5.644181 3.614358 4.959555 3.121119 3.826977 2.620195 3.278860 1.786461 0.000000 4.291418 2.997207 3.336894 4.834237 2.149113 3.284538 4.549978 3.044059 4.018345 4.005914 5.496188 6.241419 6.042363 3.622767 4.487109 4.430807 3.765333 2.194153 3.556848 1.105652 5.913277 5.996745 6.263190 7.303177 6.867789 6.266421 2.858058 4.577363 3.996572 4.349080 5.588540 5.225920 4.940322 3.142402 4.796340 2.527242 4.370401 3.837272 3.935373 1.786976 1.805227 0.000000 C10H22ClN2O5PS 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 0 326.60916099999986 AuxInfo=1/0/N:19,20,12,17,15,11,14,13,16,18,1,10,9,5,7,8,4,6,3,2/E:(1,2)(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s6s15;s1s14;s2;s18;s18;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2983313 0.2036017 0.1393140 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= 15576 NPrTT= 75174 LenC2= 13492 LenP2D= 40106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.22D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 258 258 258 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2076.86453904722 -2077.05761628696 -0.193077239742 -2076.70431750566 0.353298781301 -2076.32746359637 0.376853909281 -2076.32769797032 -0.000234373942 -2076.71326986422 -0.385571893903 -2074.72057014706 1.992699717162 -2076.64937540871 -1.928805261656 -2077.08712455667 -0.437749147962 -2077.54151087648 -0.454386319807 -2077.55840552479 -0.016894648309 -2077.69309972974 -0.134694204946 -2077.74697316676 -0.053873437020 -2077.75235886577 -0.005385699010 -2077.75376459078 -0.001405725016 -2077.75383780949 -0.000073218708 -2077.75387381162 -0.000036002133 -2077.75388465441 -0.000010842790 -2077.75389017924 -0.000005524827 -2077.75389063341 -0.000000454166 -2077.75389067180 -0.000000038394 -2077.75389068113 -0.000000009324 -2077.75389068172 -0.000000000591 -2077.75389068191 -0.000000000192 -2077.75389068180 0.000000000106 -2077.75389068 25 2.070127519327e+03 -9.521176332170e+03 3.065028658019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419932. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 3.32D+02 5.92D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 3.12D+02 3.68D+00. 126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 7.22D-01 1.35D-01. 126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.07D-04 2.39D-03. 80 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 3.27D-08 1.77D-05. 9 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 2.21D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 5.19D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 596 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.926 -20.676 221.944 -5.159 5.974 154.820 383.021 -22.441 386.117 -6.586 2.068 350.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4490.400S 2017-11-21T22:17:00.000+01:00 -100.67908 -88.29636 -76.49381 -18.80059 -18.78354 -18.78162 -18.78127 -18.73145 -14.02084 -14.00778 -9.98213 -9.96562 -9.96018 -9.95089 -9.94590 -9.94539 -9.94126 -9.91733 -9.91684 -9.89998 -9.15767 -7.88771 -6.98311 -6.97002 -6.96982 -6.46361 -5.90773 -5.90662 -5.90388 -4.68041 -4.67961 -4.67900 -0.99040 -0.94877 -0.91855 -0.89157 -0.88034 -0.84392 -0.82376 -0.76163 -0.75998 -0.72252 -0.68807 -0.66484 -0.64809 -0.63539 -0.61653 -0.58821 -0.56266 -0.55679 -0.54042 -0.51578 -0.48349 -0.46882 -0.45542 -0.45004 -0.44700 -0.43291 -0.42973 -0.42324 -0.41792 -0.40993 -0.40849 -0.40591 -0.38722 -0.38528 -0.37970 -0.37393 -0.36581 -0.36420 -0.35082 -0.34863 -0.34654 -0.33856 -0.33537 -0.33118 -0.32675 -0.32220 -0.31864 -0.28580 -0.26977 -0.26741 -0.25795 -0.25385 -0.25108 -0.24846 -0.24566 -0.24440 -0.23576 -0.23456 -0.20825 -0.20080 -0.12322 -0.07779 -0.02641 -0.01518 -0.01357 0.00380 0.01852 0.04927 0.05685 0.06493 0.08088 0.08149 0.08609 0.09238 0.09495 0.09961 0.10426 0.10773 0.11499 0.11794 0.12363 0.12969 0.13505 0.14197 0.14341 0.14450 0.14731 0.15799 0.16178 0.16969 0.17011 0.17509 0.17715 0.18404 0.18487 0.19579 0.19600 0.20765 0.21485 0.21827 0.22585 0.23411 0.24116 0.25117 0.25579 0.26499 0.27521 0.28058 0.28533 0.29003 0.29623 0.30324 0.31247 0.31469 0.32082 0.32140 0.33030 0.33598 0.34681 0.34967 0.35625 0.37070 0.37570 0.39390 0.39810 0.41250 0.41733 0.42027 0.44058 0.46185 0.46619 0.47722 0.47968 0.48817 0.52471 0.53729 0.56443 0.58773 0.60390 0.61180 0.61372 0.63934 0.65367 0.66584 0.69189 0.70499 0.71137 0.71945 0.72608 0.73293 0.75470 0.76495 0.78536 0.78877 0.81068 0.82090 0.83011 0.84082 0.85178 0.86048 0.86758 0.87607 0.88514 0.89135 0.89586 0.92080 0.92298 0.94097 0.95681 0.96662 0.97287 0.97865 0.99864 1.01518 1.01805 1.03034 1.04026 1.05687 1.07889 1.08406 1.08750 1.09421 1.09939 1.10372 1.11494 1.12598 1.13518 1.14844 1.16435 1.18211 1.19895 1.21676 1.26486 1.28073 1.33003 1.35470 1.37109 1.40779 1.43108 1.45599 1.47625 1.62301 1.66221 1.70608 4.68558 4.75196 4.79927 5.06742 5.10387 5.16431 5.91482 5.91789 5.93178 6.29925 7.26025 8.66513 22.45311 22.46350 22.47165 22.49313 22.55460 22.59327 22.60123 22.61724 22.63604 22.64355 31.46519 31.50453 41.39637 41.40325 41.47959 41.50447 41.53296 166.66861 191.47826 217.53721 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 42 Cl S P O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.088179 1.007199 1.377101 -0.465038 -0.626083 -0.396227 -0.518098 -0.563071 -0.542473 -0.693286 -0.335952 -0.367268 -0.298183 -0.334523 -0.288663 -0.300415 -0.551411 -0.259059 -0.648859 -0.669129 0.222699 0.229271 0.233179 0.201892 0.235407 0.214746 0.295144 0.235982 0.358369 0.252822 0.214562 0.240312 0.229440 0.304980 0.255470 0.306310 0.266664 0.239807 0.233142 0.225909 0.232531 0.332983 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 Cl S P O O O O O N N C C C C C C C C C C -0.088179 1.007199 1.377101 -0.465038 -0.626083 -0.396227 -0.518098 -0.563071 -0.542473 -0.334917 0.116017 0.067803 0.151970 0.196603 0.178721 0.169337 0.009039 0.047251 0.090753 0.122293 0.00000 6.84713907e-01 -9.03652338e-01 -3.92500635e-01 2.24926414e+02 -2.06762853e+01 2.21944313e+02 -5.15913234e+00 5.97407851e+00 1.54820315e+02 -20.4834 -0.0012 0.0001 0.0012 2.5789 5.8684 18.8002 21.9206 36.6300 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.7996 21.8615 36.1013 46.3542 52.2863 59.2448 68.3972 86.1057 98.1067 105.6819 119.6165 147.9317 158.0232 163.8449 179.5779 196.6270 202.3065 211.7515 226.7593 236.5792 240.4338 258.2962 270.4977 288.4896 305.8518 325.0027 346.1256 355.2567 365.3558 372.7914 406.3009 419.2269 427.0263 444.1609 460.1504 488.0327 508.6361 526.1067 536.7903 607.3218 657.2583 696.5694 770.7475 790.0531 825.4295 829.1749 834.6499 869.3812 874.1786 886.3818 908.0925 921.0203 930.2961 938.5142 949.1144 986.0845 1006.5230 1036.0124 1043.9909 1046.4965 1052.8899 1073.0585 1090.5549 1101.3708 1119.6863 1145.8684 1151.7812 1169.1923 1195.3244 1213.9799 1216.0714 1219.7498 1241.7047 1250.2764 1258.8223 1276.8913 1307.2567 1319.3535 1335.1355 1344.4976 1348.3464 1353.9432 1363.3340 1372.8936 1390.0511 1410.2717 1431.2275 1439.1684 1450.1118 1450.4449 1451.9034 1462.3268 1462.8659 1467.1624 1471.2021 1474.1409 1479.3881 1501.2240 2937.2638 2961.7405 2962.2834 2973.3491 2986.3578 2988.8635 2995.7832 3009.3287 3037.1556 3041.4379 3051.1444 3057.0728 3059.2689 3065.6407 3066.6744 3070.1145 3082.4117 3090.0942 3093.3211 3110.7877 3152.9772 3422.7467 5.7942 10.2320 5.9310 3.8030 4.5789 4.3810 5.7813 3.9435 4.5038 2.4610 4.2480 3.4271 2.6733 3.5367 1.4176 4.0481 6.3927 3.4538 4.6401 5.1845 3.5776 3.0799 1.2934 4.3850 2.5230 4.9385 5.6822 2.8662 4.4426 2.7468 3.9957 3.8576 3.2603 4.8134 2.4627 4.8564 2.7057 5.4543 2.0493 6.0134 7.0193 5.6307 1.1505 2.7366 3.9619 3.3364 4.3563 2.7517 1.6476 2.5986 3.1799 1.7413 2.1240 3.0449 1.2606 3.4639 1.6584 10.7822 3.9373 1.3845 1.8970 2.8413 2.1040 1.8446 4.1867 2.2307 1.9404 1.7369 1.2944 1.6770 1.1550 1.2191 1.3500 1.1237 1.2227 1.2719 1.2226 1.5659 1.2134 1.2256 1.2527 1.3653 1.2329 1.2911 1.1900 1.1648 1.1882 1.0912 1.0605 1.1001 1.0769 1.0754 1.0560 1.0684 1.0540 1.0831 1.0767 1.0579 1.0676 1.0531 1.0489 1.0641 1.0647 1.0374 1.0620 1.0607 1.0940 1.0999 1.0987 1.0982 1.0585 1.1006 1.0900 1.1029 1.0969 1.1016 1.0984 1.1005 1.1126 1.0753 0.0000 0.0029 0.0046 0.0048 0.0074 0.0091 0.0159 0.0172 0.0255 0.0162 0.0358 0.0442 0.0393 0.0559 0.0269 0.0922 0.1542 0.0912 0.1406 0.1710 0.1219 0.1211 0.0558 0.2150 0.1391 0.3073 0.4011 0.2131 0.3494 0.2249 0.3886 0.3994 0.3503 0.5595 0.3072 0.6815 0.4124 0.8895 0.3479 1.3068 1.7866 1.6097 0.4027 1.0064 1.5904 1.3515 1.7880 1.2254 0.7418 1.2029 1.5450 0.8703 1.0830 1.5801 0.6691 1.9845 0.9899 6.8185 2.5284 0.8933 1.2391 1.9276 1.4743 1.3183 3.0925 1.7257 1.5166 1.3989 1.0897 1.4562 1.0064 1.0687 1.2264 1.0349 1.1415 1.2218 1.2310 1.6059 1.2744 1.3053 1.3418 1.4746 1.3501 1.4338 1.3548 1.3649 1.4341 1.3316 1.3140 1.3636 1.3375 1.3550 1.3314 1.3550 1.3441 1.3868 1.3883 1.4047 5.4269 5.4425 5.4228 5.5430 5.5946 5.4602 5.6155 5.6597 5.9459 5.9945 6.0264 6.0472 5.8369 6.0944 6.0394 6.1250 6.1407 6.1974 6.1925 6.2747 6.5168 7.4224 1.4699 0.4666 1.4414 2.3850 2.6572 4.4286 2.7545 5.0376 2.2943 2.3446 2.6459 2.8117 7.0545 2.9296 0.7188 14.6090 5.8028 6.0596 16.1387 18.8061 2.4958 10.0127 3.6098 11.4147 5.9919 5.8804 11.2158 12.9900 31.6687 11.9364 14.2844 14.0428 21.6129 19.8350 33.7998 23.9522 81.2580 71.1092 14.0959 36.9163 18.3942 136.7469 10.6736 195.8483 45.5534 106.5058 25.8899 11.0402 29.9657 83.6662 69.3703 12.0511 30.4362 49.3506 16.5941 75.3528 29.4970 83.4435 28.5353 38.8573 70.6865 39.4567 6.9634 33.5984 84.7057 2.8977 48.7772 38.9652 5.6965 58.6791 15.1572 17.9360 13.1860 1.4623 16.5628 7.9779 17.3587 2.6508 2.0485 14.7279 0.5055 1.4024 6.4568 1.6650 32.8884 18.3427 28.2164 14.2323 18.5424 12.1037 4.2525 7.1888 12.4824 8.7423 3.0355 4.3213 19.1229 23.1335 57.0214 52.1049 16.0707 69.2360 38.8950 10.3076 36.6547 12.4715 26.8887 16.3246 12.8579 11.0030 16.0839 40.7106 3.1987 3.2994 5.6292 28.3358 10.6745 12.1151 7.1258 61.8709 17 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 -0.01 0.13 -0.05 -0.05 -0.06 0.06 0.02 0.05 0.08 -0.02 -0.04 0.14 0.03 0.10 -0.04 0.01 0.02 -0.10 -0.06 0.02 -0.05 -0.16 -0.14 0.02 0.03 0.03 -0.04 0.06 0.09 -0.05 -0.01 -0.07 -0.01 -0.04 -0.14 0.01 -0.03 -0.12 0.00 0.02 0.05 0.00 0.06 0.13 0.01 0.00 0.09 -0.01 0.01 0.07 0.03 0.06 -0.11 0.09 0.15 -0.16 0.09 -0.01 -0.12 -0.14 0.01 -0.04 -0.05 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