Gaussian 09 GINC-KIMIK2029 CBGUSER 000184806 EM64L-G09RevD.01 11-Oct-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 174.08989999999994 0 1 AuxInfo=1/0/N:12,9,10,8,13,6,11,7,5,2,4,3,1/rA:28OOOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s5;s5;s3s7;s8s9;s4s10s11;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15509.inp" -scrdir="/scratch/" chk=000184806.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 000184806 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 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 7 25 8 26 11 27 13 28 6 9 10 7 8 14 11 15 12 16 12 17 18 13 19 20 13 21 22 23 24 1.4395 0.9835 1.4241 0.9828 1.4266 0.9971 1.4337 0.9899 1.5021 1.5025 1.4869 1.5349 1.5535 1.1226 1.5537 1.1107 1.5493 1.1082 1.544 1.1068 1.109 1.5413 1.1131 1.1101 1.5511 1.1156 1.1043 1.1017 1.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 11 13 6 6 9 5 5 5 7 7 8 1 1 1 6 6 11 2 2 2 6 6 12 5 5 5 12 12 17 5 5 5 13 13 19 3 3 3 7 7 13 8 8 8 9 9 22 4 4 4 10 10 11 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 25 26 27 28 9 10 10 7 8 14 8 14 14 6 11 15 11 15 15 6 12 16 12 16 16 12 17 18 17 18 18 13 19 20 19 20 20 7 13 21 13 21 21 9 22 23 22 23 23 10 11 24 11 24 24 109.5884 110.603 110.0069 110.0177 106.1365 111.6619 116.0952 108.8598 101.9927 113.6139 116.3767 107.8142 108.3071 103.4303 107.5065 109.2165 111.7521 112.7378 111.7122 112.5151 110.5805 102.8647 103.2387 113.2179 114.7329 105.0726 113.7151 107.4413 111.2728 111.8707 107.4794 106.4219 108.8564 114.546 109.444 110.523 106.9884 107.9829 108.8262 103.7697 114.6746 109.4779 111.4809 106.4016 110.0816 111.0672 111.7728 111.4672 106.1205 111.1963 107.2252 102.5128 113.2201 111.6813 110.3986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 26 26 26 27 27 27 28 28 28 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 5 5 5 8 8 8 14 14 14 5 5 5 7 7 7 14 14 14 1 1 1 6 6 6 15 15 15 2 2 2 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 3 3 3 7 7 7 21 21 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 8 8 8 11 11 11 13 13 13 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 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 13 13 13 13 13 13 13 13 13 6 11 15 6 12 16 7 13 21 10 11 24 7 8 14 7 8 14 12 17 18 12 17 18 13 19 20 13 19 20 1 11 15 1 11 15 1 11 15 2 12 16 2 12 16 2 12 16 3 13 21 3 13 21 3 13 21 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 23 4 11 24 4 11 24 4 11 24 4 10 24 4 10 24 4 10 24 -173.3171 68.3342 -53.048 57.0207 -57.8424 179.1894 -90.6118 34.4443 153.2532 42.0648 -82.196 161.5341 -165.0255 -41.4858 74.8309 67.5575 -168.9029 -52.5862 28.5876 -93.3297 147.8616 153.3094 31.3922 -87.4166 -67.3974 174.738 55.0421 170.7643 52.8997 -66.7962 -166.862 -51.5048 75.2995 78.651 -165.9918 -39.1875 -43.1938 72.1634 -161.0323 -81.732 37.5059 162.1591 36.5758 155.8137 -79.5331 158.1606 -82.6015 42.0517 -84.1268 154.3742 28.2217 163.0389 41.5399 -84.6126 35.6801 -85.8189 148.0286 99.9474 -21.3379 -138.5724 -20.619 -141.9042 100.8612 -144.2792 94.4356 -22.7989 -4.1006 116.0972 -125.3252 119.3918 -120.4104 -1.8328 -120.3694 -0.1716 118.406 -66.9285 53.8675 179.2275 50.547 171.343 -63.2971 168.1278 -71.0763 54.2837 -41.4098 -164.4288 69.5247 79.6271 -43.3919 -169.4384 -155.2641 81.7169 -44.3296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5643 LenP2D= 19613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.40D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00365 0.00566 0.00696 0.00802 0.01218 0.01268 0.01339 0.01426 0.01963 0.02852 0.02958 0.03239 0.03900 0.04307 0.04415 0.04723 0.04885 0.05048 0.05226 0.05228 0.05662 0.05766 0.05966 0.06112 0.06318 0.06526 0.06765 0.07032 0.07129 0.07603 0.07702 0.08163 0.08587 0.09118 0.10086 0.11011 0.12137 0.12933 0.14371 0.15507 0.15997 0.16076 0.16663 0.17351 0.17815 0.18674 0.19142 0.19716 0.23412 0.25656 0.26237 0.26430 0.27248 0.28117 0.28970 0.29732 0.30797 0.31357 0.32015 0.32169 0.32285 0.32475 0.32564 0.32680 0.32731 0.32854 0.32900 0.33228 0.33503 0.37855 0.39930 0.41791 0.42779 0.48394 0.49561 0.50572 0.50772 RFO step: Lambda=-5.58207869D-07. 1 2 3 0.00163113 0.00000223 0.00000000 0.00000285 0.00000197 0.00000197 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 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 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 2.76805 1.87512 2.77891 1.87957 2.77967 1.88313 2.79721 1.88627 2.83227 2.82744 2.79512 2.89183 2.92373 2.11350 2.92516 2.09988 2.94471 2.07549 2.95582 2.10558 2.08612 2.91139 2.08765 2.11255 2.92091 2.08931 2.08260 2.08593 2.08354 1.86974 1.85571 1.84653 1.83628 1.84165 1.97954 2.02978 1.92892 1.75055 1.94560 2.04388 1.88726 1.90555 1.86850 1.91974 1.92402 1.94294 1.90790 1.90073 1.94147 1.94310 1.83204 1.78171 1.97329 1.99607 1.82040 1.93161 1.92535 1.92536 1.97837 1.88305 1.87713 1.90797 1.95500 1.91423 1.92178 1.88766 1.90842 1.92801 1.83488 1.96348 1.89855 1.92588 1.83279 1.91336 1.93085 1.97452 1.92972 1.88293 1.92339 1.89757 1.83904 1.93562 1.94746 1.91787 3.06554 0.95214 -1.14408 0.91143 -1.06315 3.05138 -1.44714 0.72277 2.80033 0.61028 -1.51455 2.71349 -2.98893 -0.82076 1.19487 1.05300 -3.06201 -1.04638 0.53491 -1.53556 2.66496 2.74588 0.67541 -1.40726 -1.09886 3.10703 1.01509 3.04395 0.96665 -1.12529 -2.98682 -0.88817 1.21239 1.30748 -2.87706 -0.77650 -0.85285 1.24580 -2.93683 -1.30860 0.76550 2.91831 0.77798 2.85209 -1.27828 2.92899 -1.28010 0.87272 -1.21307 2.92111 0.78190 3.00199 0.85298 -1.28623 0.89721 -1.25180 2.89217 1.62389 -0.50249 -2.57693 -0.44905 -2.57543 1.63331 -2.58640 1.57041 -0.50404 -0.03679 2.04922 -2.11990 2.03793 -2.15924 -0.04518 -2.13153 -0.04552 2.06854 -1.09142 1.01068 -3.12815 0.98186 3.08396 -1.05487 3.05711 -1.12398 1.02038 -0.94203 -3.05938 1.06242 1.19597 -0.92139 -3.08277 -2.96347 1.20236 -0.95902 0.00006 0.00003 -0.00016 0.00001 -0.00012 0.00002 -0.00013 0.00001 -0.00013 0.00007 -0.00002 0.00001 -0.00003 0.00002 0.00003 0.00001 0.00005 0.00000 -0.00004 0.00000 -0.00002 -0.00008 -0.00003 0.00005 -0.00005 0.00001 0.00001 0.00000 0.00002 -0.00009 0.00001 -0.00002 0.00015 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00003 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 -0.00007 0.00002 0.00005 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00019 -0.00008 -0.00035 -0.00013 -0.00038 -0.00022 0.00005 0.00009 -0.00001 0.00009 -0.00014 -0.00005 0.00024 0.00000 -0.00008 0.00003 -0.00017 -0.00009 0.00008 -0.00016 0.00008 -0.00002 0.00015 0.00005 0.00006 0.00001 -0.00002 0.00004 0.00030 -0.00019 0.00018 0.00019 -0.00021 -0.00006 -0.00009 0.00018 0.00026 -0.00012 -0.00019 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0.00065 0.00044 -0.00030 -0.00019 -0.00052 -0.00025 -0.00013 -0.00046 -0.00040 -0.00028 -0.00061 0.00011 0.00007 0.00041 0.00056 0.00052 0.00086 0.00020 0.00016 0.00050 0.00010 0.00011 -0.00036 0.00004 -0.00011 0.00012 -0.00039 0.00007 -0.00039 0.00033 -0.00006 0.00008 -0.00002 0.00004 0.00005 -0.00001 0.00017 0.00001 -0.00003 -0.00002 -0.00007 -0.00006 -0.00012 0.00013 -0.00023 0.00005 -0.00001 0.00002 0.00012 -0.00040 0.00007 0.00069 0.00108 0.00004 0.00026 0.00008 -0.00020 0.00005 -0.00004 0.00022 -0.00006 0.00003 0.00067 -0.00009 -0.00017 -0.00040 -0.00028 0.00026 -0.00003 0.00009 0.00033 -0.00029 -0.00002 -0.00010 0.00022 -0.00017 -0.00012 0.00023 -0.00010 -0.00005 0.00005 -0.00001 0.00009 -0.00019 0.00000 0.00005 0.00003 0.00012 0.00075 -0.00029 0.00003 -0.00058 -0.00028 0.00034 -0.00039 0.00020 0.00013 -0.00002 0.00050 -0.00005 0.00039 -0.00044 -0.00014 -0.00022 -0.00160 -0.00148 -0.00163 -0.00266 -0.00234 -0.00249 -0.00131 -0.00156 -0.00175 0.00252 0.00278 0.00285 0.00012 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0.00022 0.00010 -0.00024 0.00002 0.00058 -0.00021 -0.00021 -0.00059 0.00005 0.00038 0.00035 0.00022 0.00037 -0.00031 -0.00036 -0.00027 0.00015 -0.00001 -0.00026 0.00053 -0.00030 -0.00010 0.00006 0.00016 0.00012 -0.00046 0.00008 0.00003 0.00031 0.00002 0.00065 -0.00005 -0.00047 -0.00042 -0.00005 0.00025 -0.00037 0.00005 0.00033 -0.00021 0.00046 0.00004 0.00068 -0.00040 -0.00032 -0.00039 -0.00239 -0.00191 -0.00211 -0.00294 -0.00290 -0.00294 -0.00355 -0.00339 -0.00350 0.00330 0.00348 0.00356 0.00074 0.00086 0.00109 0.00051 0.00063 0.00086 -0.00207 -0.00278 -0.00248 -0.00181 -0.00251 -0.00221 -0.00018 0.00026 0.00004 -0.00055 -0.00012 -0.00034 -0.00068 -0.00091 -0.00079 -0.00084 -0.00107 -0.00094 -0.00074 -0.00097 -0.00085 0.00044 0.00069 -0.00004 0.00030 0.00055 -0.00017 0.00007 0.00032 -0.00041 0.00167 0.00145 0.00236 0.00146 0.00124 0.00214 0.00152 0.00131 0.00221 -0.00147 -0.00163 -0.00130 -0.00181 -0.00197 -0.00164 -0.00102 -0.00118 -0.00085 0.00240 0.00270 0.00270 0.00274 0.00304 0.00304 0.00279 0.00309 0.00309 0.00001 0.00010 -0.00092 -0.00003 0.00007 -0.00096 -0.00023 -0.00014 -0.00116 -0.00086 -0.00120 -0.00024 -0.00048 -0.00082 0.00014 -0.00142 -0.00176 -0.00080 2.76814 1.87521 2.77835 1.87954 2.77920 1.88312 2.79644 1.88611 2.83193 2.82786 2.79504 2.89200 2.92358 2.11349 2.92546 2.09987 2.94480 2.07553 2.95563 2.10546 2.08613 2.91116 2.08761 2.11267 2.92083 2.08940 2.08266 2.08596 2.08364 1.86938 1.85609 1.84704 1.83754 1.84188 1.97959 2.02979 1.92864 1.75078 1.94582 2.04398 1.88702 1.90558 1.86907 1.91954 1.92381 1.94234 1.90794 1.90111 1.94182 1.94333 1.83242 1.78140 1.97293 1.99579 1.82055 1.93160 1.92509 1.92589 1.97807 1.88295 1.87719 1.90813 1.95512 1.91377 1.92186 1.88768 1.90872 1.92803 1.83554 1.96342 1.89808 1.92546 1.83274 1.91361 1.93047 1.97456 1.93005 1.88272 1.92384 1.89761 1.83972 1.93521 1.94714 1.91748 3.06314 0.95024 -1.14620 0.90849 -1.06604 3.04844 -1.45069 0.71938 2.79682 0.61359 -1.51106 2.71705 -2.98819 -0.81990 1.19597 1.05351 -3.06139 -1.04552 0.53284 -1.53833 2.66248 2.74407 0.67290 -1.40947 -1.09904 3.10728 1.01513 3.04340 0.96653 -1.12562 -2.98750 -0.88909 1.21160 1.30664 -2.87813 -0.77744 -0.85359 1.24482 -2.93767 -1.30816 0.76619 2.91828 0.77829 2.85264 -1.27846 2.92906 -1.27978 0.87231 -1.21140 2.92256 0.78425 3.00344 0.85422 -1.28409 0.89873 -1.25049 2.89438 1.62242 -0.50412 -2.57824 -0.45086 -2.57740 1.63167 -2.58742 1.56923 -0.50488 -0.03438 2.05192 -2.11720 2.04067 -2.15620 -0.04214 -2.12874 -0.04243 2.07163 -1.09141 1.01078 -3.12907 0.98183 3.08403 -1.05582 3.05688 -1.12411 1.01922 -0.94288 -3.06059 1.06218 1.19549 -0.92221 -3.08263 -2.96489 1.20060 -0.95982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000033 0.006391 0.001631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.405742e-06 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 7 25 8 26 11 27 13 28 6 9 10 7 8 14 11 15 12 16 12 17 18 13 19 20 13 21 22 23 24 1.4648 0.9923 1.4705 0.9946 1.4709 0.9965 1.4802 0.9982 1.4988 1.4962 1.4791 1.5303 1.5472 1.1184 1.5479 1.1112 1.5583 1.0983 1.5642 1.1142 1.1039 1.5406 1.1047 1.1179 1.5457 1.1056 1.1021 1.1038 1.1026 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 7 8 11 13 6 6 9 5 5 5 7 7 8 1 1 1 6 6 11 2 2 2 6 6 12 5 5 5 12 12 17 5 5 5 13 13 19 3 3 3 7 7 13 8 8 8 9 9 22 4 4 4 10 10 11 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 25 26 27 28 9 10 10 7 8 14 8 14 14 6 11 15 11 15 15 6 12 16 12 16 16 12 17 18 17 18 18 13 19 20 19 20 20 7 13 21 13 21 21 9 22 23 22 23 23 10 11 24 11 24 24 107.128 106.3246 105.7986 105.2113 105.5186 113.4191 116.2977 110.519 100.2989 111.4747 117.1058 108.1319 109.18 107.0569 109.9932 110.2381 111.322 109.3145 108.904 111.2378 111.3317 104.9684 102.0846 113.0609 114.3663 104.3014 110.6732 110.3143 110.3152 113.352 107.8907 107.5519 109.3187 112.0132 109.6774 110.1098 108.1547 109.3442 110.4669 105.1311 112.4989 108.7787 110.3449 105.0109 109.6274 110.6293 113.1314 110.5649 107.8838 110.2019 108.7228 105.3693 110.9027 111.5814 109.8857 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 26 26 26 27 27 27 28 28 28 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 5 5 5 8 8 8 14 14 14 5 5 5 7 7 7 14 14 14 1 1 1 6 6 6 15 15 15 2 2 2 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 3 3 3 7 7 7 21 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 7 7 8 8 8 11 11 11 13 13 13 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 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 13 13 13 13 13 13 13 13 6 11 15 6 12 16 7 13 21 10 11 24 7 8 14 7 8 14 12 17 18 12 17 18 13 19 20 13 19 20 1 11 15 1 11 15 1 11 15 2 12 16 2 12 16 2 12 16 3 13 21 3 13 21 3 13 21 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 23 4 11 24 4 11 24 4 11 24 4 10 24 4 10 24 4 10 175.6423 54.5538 -65.5512 52.2212 -60.9139 174.8311 -82.915 41.4118 160.4468 34.9667 -86.7772 155.4718 -171.2532 -47.026 68.4613 60.3324 -175.4405 -59.9532 30.648 -87.981 152.6911 157.3271 38.6981 -80.6298 -62.9603 178.0195 58.1604 174.4053 55.3851 -64.4741 -171.1322 -50.8886 69.4648 74.9131 -164.8433 -44.49 -48.8647 71.3789 -168.2677 -74.9775 43.8598 167.207 44.5752 163.4125 -73.2403 167.8186 -73.3442 50.003 -69.5038 167.3674 44.7993 172.0011 48.8724 -73.6957 51.4061 -71.7227 165.7093 93.042 -28.7906 -147.6474 -25.7287 -147.5614 93.5818 -148.1898 89.9776 -28.8792 -2.1078 117.4119 -121.4615 116.765 -123.7152 -2.5886 -122.1277 -2.6079 118.5187 -62.5338 57.9077 -179.2297 56.2564 176.6979 -60.4394 175.1593 -64.3992 58.4634 -53.9742 -175.2898 60.8722 68.5241 -52.7915 -176.6295 -169.7942 68.8901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.08989999999994 AuxInfo=1/0/N:12,9,10,8,13,6,11,7,5,2,4,3,1/rA:28OOOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s5;s5;s3s7;s8s9;s4s10s11;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.520706 0.000000 3.039060 4.986040 0.000000 4.505116 4.754023 2.619003 0.000000 3.660901 3.024330 4.058445 2.911587 0.000000 2.335458 2.477100 3.760710 3.655417 1.502103 0.000000 1.439499 2.906676 2.412037 3.171646 2.470371 1.534882 0.000000 3.111449 1.424134 4.979546 4.767073 2.374772 1.553532 2.624508 0.000000 4.736849 3.291400 5.554312 4.234435 1.502547 2.401772 3.752306 2.476929 0.000000 4.138540 4.432784 3.791333 2.455395 1.486942 2.473103 2.995791 3.738359 2.536559 0.000000 2.414919 4.318180 1.426603 2.403859 2.879217 2.556856 1.553731 3.970146 4.345591 2.581976 0.000000 4.498785 2.445361 6.030208 5.200881 2.418275 2.432340 3.828621 1.549324 1.543976 3.755951 4.886730 0.000000 3.781541 4.741049 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85952 0.94098 0.91534 1.19435 1.05352 1.21284 0.40521 0.28631 0.44937 1.13228 0.85951 0.94385 0.89512 1.30944 1.16347 0.99325 0.49575 0.38790 0.23463 1.13226 0.85956 0.93855 0.89992 1.16310 1.23420 1.07074 0.40941 0.46411 0.26995 1.13228 0.85954 0.93993 0.90356 1.14512 1.32819 0.99118 0.37066 0.53583 0.24372 1.15949 0.83075 0.83040 0.79822 0.91533 0.89984 1.17063 0.12228 0.09841 0.38031 1.17439 0.81395 0.73277 0.57796 0.88982 0.78499 0.91338 0.01640 -0.00626 0.22008 1.17444 0.81395 0.74575 0.54981 0.89568 0.77347 0.88510 0.07184 0.07126 0.13486 1.17444 0.81404 0.74526 0.54366 0.88101 0.92678 0.74186 0.07854 0.20639 0.04062 1.17435 0.81421 0.73400 0.61508 0.77619 0.90454 0.94573 0.04805 0.13448 0.23812 1.17432 0.81417 0.73234 0.64434 0.82787 0.89634 0.91386 0.04898 0.14579 0.23620 1.17442 0.81400 0.74259 0.55518 0.79556 0.86883 0.89427 0.05381 0.07894 0.21040 1.17427 0.81418 0.72486 0.62628 0.89750 0.84127 0.93789 0.14376 0.06365 0.27847 1.17443 0.81404 0.74334 0.56311 0.92974 0.90729 0.71698 0.17286 0.10882 0.02133 0.50819 0.24675 0.51179 0.24152 0.51551 0.21546 0.51667 0.27217 0.51626 0.26000 0.51023 0.25134 0.51201 0.28117 0.50963 0.23818 0.51089 0.24466 0.51437 0.25251 0.51314 0.24307 0.48780 0.15357 0.49105 0.17790 0.47092 0.17133 0.47859 0.17366 -2.1083 -3.0830 0.4197 3.7584 -84.6956 -80.9238 -75.0530 5.8789 -1.4199 -2.0411 -4.4715 -0.6997 5.1711 5.8789 -1.4199 -2.0411 -41.9755 24.4874 -40.4070 5.7268 -0.5553 0.6770 4.0182 -0.4191 -0.6206 -14.1973 -1761.5495 -851.2726 -317.1164 -8.0774 -54.0879 53.9741 -0.8633 -29.9675 -7.0248 -446.4492 -320.3875 -224.3883 -1.3135 -1.2892 18.5104 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 0 174.08989999999994 AuxInfo=1/0/N:12,9,10,8,13,6,11,7,5,2,4,3,1/rA:28OOOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s5;s5;s3s7;s8s9;s4s10s11;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.638984 0.000000 2.985702 5.123611 0.000000 4.437941 4.372239 2.831763 0.000000 3.740634 2.918508 4.204407 2.889764 0.000000 2.408813 2.490891 3.820117 3.563784 1.498775 0.000000 1.464788 2.964233 2.463363 3.061223 2.489173 1.530290 0.000000 3.155227 1.470535 5.056260 4.572322 2.338636 1.547174 2.625467 0.000000 4.791882 3.258842 5.680400 4.239985 1.496218 2.384315 3.761438 2.477372 0.000000 4.236718 4.299852 3.838543 2.477835 1.479113 2.489237 2.975057 3.723376 2.527327 0.000000 2.468233 4.319771 1.470937 2.459470 2.890043 2.541749 1.547929 3.954626 4.322281 2.542032 0.000000 4.530020 2.501564 6.151232 5.137425 2.416913 2.414837 3.842429 1.558272 1.564155 3.769034 4.875355 0.000000 3.839415 4.579903 2.478461 1.480222 2.436344 2.942961 2.572224 4.302025 3.830570 1.540640 1.545678 4.814990 0.000000 2.541516 3.437206 4.213927 4.340565 2.173590 1.118414 2.158214 2.186683 2.718311 2.782313 2.861752 2.745239 3.389963 0.000000 2.122851 2.520808 2.635907 2.823238 2.812312 2.168281 1.111210 2.776746 4.075128 3.462811 2.178399 4.070380 2.906874 3.075066 0.000000 3.041711 2.050134 5.482545 5.463724 3.338206 2.220642 3.039183 1.098301 3.419341 4.624793 4.480682 2.246478 5.107623 2.502604 3.264634 0.000000 5.187893 4.240617 6.088471 4.847376 2.158072 2.883222 4.290353 3.212129 1.114225 2.676527 4.647126 2.213197 4.147954 2.785693 4.822359 3.977320 0.000000 5.705957 3.681650 6.281154 4.376461 2.145734 3.318839 4.547627 3.271171 1.103927 2.967854 5.009592 2.243681 4.247560 3.788699 4.669113 4.268035 1.793288 0.000000 5.303955 4.886302 4.644155 2.698378 2.118815 3.435000 3.979554 4.452867 2.754040 1.104739 3.498279 4.215535 2.177207 3.776666 4.297557 5.441030 2.868657 2.787645 0.000000 4.353525 4.964363 4.199134 3.445699 2.162652 2.771441 3.363789 4.095853 2.869502 1.117916 2.830187 4.049403 2.192631 2.595709 4.113980 4.842249 2.586335 3.493924 1.799945 0.000000 2.593854 5.031416 2.057924 3.418402 3.390461 2.888419 2.172630 4.382596 4.658433 2.867137 1.105614 5.210430 2.190842 2.765895 3.075498 4.766080 4.737585 5.465031 3.870070 2.707053 0.000000 5.335692 2.555364 6.906086 5.647860 3.175429 3.330205 4.621578 2.190082 2.239528 4.565579 5.719580 1.102064 5.569949 3.807951 4.624767 2.783806 2.996284 2.435103 4.849153 4.984944 6.172508 0.000000 4.862333 3.390451 6.768324 6.019337 3.181759 2.951121 4.427532 2.204240 2.208615 4.357805 5.434544 1.103826 5.491642 2.865537 4.839835 2.453477 2.339235 2.967326 4.849576 4.368912 5.566939 1.783287 0.000000 4.631682 5.681885 2.740906 2.066837 3.413844 3.953057 3.520800 5.367659 4.696078 2.199733 2.182686 5.803595 1.102563 4.227594 3.895621 6.145314 4.847704 5.048038 2.540648 2.541407 2.495702 6.580854 6.415601 0.000000 0.992270 4.315575 2.569060 4.566566 4.458278 3.266801 1.996577 4.050992 5.639039 4.776321 2.577267 5.459814 4.070624 3.449582 2.398645 3.951300 6.055485 6.498128 5.820540 4.931703 2.726493 6.225778 5.842907 4.731012 0.000000 4.032775 0.994628 4.925705 3.664680 2.491598 2.577375 3.021911 1.993486 2.947128 3.793120 4.119689 2.653153 4.068984 3.638471 2.474433 2.861908 4.019457 3.151288 4.221074 4.619477 4.945600 2.668272 3.700116 5.150177 4.642671 0.000000 3.575729 5.011407 0.996509 2.280016 4.239996 4.092541 2.791430 5.196503 5.732588 3.924331 1.988676 6.255060 2.478805 4.695221 2.589492 5.738662 6.270227 6.180402 4.566815 4.514056 2.848079 6.889830 7.002148 2.778239 3.205739 4.671646 0.000000 4.347646 3.541717 3.411596 0.998169 2.341501 3.126404 2.906092 3.870921 3.578506 2.430536 2.814607 4.370775 1.990662 4.053107 2.516651 4.829278 4.351258 3.641512 2.630810 3.510413 3.805069 4.768897 5.332264 2.838970 4.632467 2.747251 2.901638 0.000000 1.1702880 0.6763131 0.5302163 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5641 LenP2D= 19644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.47D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -668.387666307763 -668.427324760598 -0.039658452834 -668.620717634487 -0.193392873889 -668.629279219292 -0.008561584805 -668.632776577381 -0.003497358089 -668.632897845721 -0.000121268340 -668.632911131021 -0.000013285300 -668.632746381529 0.000164749492 -668.632746803488 -0.000000421959 -668.632746867213 -0.000000063725 -668.632746942484 -0.000000075271 -668.632746946616 -0.000000004132 -668.632746946819 -0.000000000203 -668.632746946847 -0.000000000028 -668.632746946837 0.000000000010 -668.632746947 15 6.658872191488e+02 -3.420832694165e+03 1.158892820626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.29451855e-01 -1.21293819e+00 1.65103621e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004215624 0.020997132 0.010493795 0.002476178 0.017355636 -0.025024650 0.027591549 0.015951695 -0.010146826 0.006261857 -0.006956522 -0.030317200 -0.004898601 0.000757728 0.014408376 -0.000697958 -0.001666687 -0.006227855 -0.006323123 -0.008053846 0.012716271 -0.000905153 0.000372301 0.014584278 0.005405786 -0.007502820 -0.011815469 0.001356486 -0.003739760 -0.011074559 -0.005865472 -0.006652090 0.004785465 -0.010018596 -0.000093321 0.003305830 0.004220746 -0.005867041 0.020171567 0.001681444 -0.003396402 -0.003288677 -0.000412479 -0.007968283 -0.000569974 0.002407959 -0.007222173 0.002210378 0.003181555 -0.000023865 0.004434221 -0.001865028 -0.000924114 0.003384288 0.001446396 0.004348100 0.000631206 -0.003207915 0.003717003 0.003763382 -0.009498539 -0.003343977 -0.004147336 0.000900173 0.002715698 0.000139159 0.000372892 -0.000745380 0.002626522 -0.006754590 0.005089398 0.002639848 0.004756970 0.002886309 -0.001241558 0.002960173 -0.006711194 -0.002123157 -0.003896331 -0.003039618 0.003796238 -0.006460757 -0.000283908 0.001886437 0.030317200 0.008495787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -668.646135603528 -668.646197308217 -0.000061704689 -668.646195091583 0.000002216633 -668.646198632630 -0.000003541046 -668.646156625249 0.000042007381 -668.646156875322 -0.000000250073 -668.646156868470 0.000000006852 -668.646156919679 -0.000000051210 -668.646156922127 -0.000000002447 -668.646156922201 -0.000000000074 -668.646156922206 -0.000000000006 -668.646156922213 -0.000000000007 -668.646156922 12 6.655666630404e+02 -3.415803381827e+03 1.156392013772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.771685 -18.761684 -18.757999 -18.757055 -14.021943 -9.965526 -9.956353 -9.955001 -9.953162 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0.878296 0.890510 0.903610 0.915716 0.931465 0.949146 0.963651 0.965236 0.985244 1.006209 1.021359 1.036524 1.043901 1.059823 1.066186 1.107025 1.119400 1.137253 1.147752 1.156219 1.169010 1.197153 1.214871 1.236878 1.394053 1.415793 1.512027 1.555327 1.684100 1.736150 1.756674 1.805773 22.411219 22.522922 22.552762 22.580911 22.595536 22.643249 22.657038 22.670438 31.534067 41.497620 41.504103 41.516865 41.562403 29.118450 29.118312 29.118146 29.118152 22.048676 15.958686 15.959461 15.957985 15.957925 15.957078 15.958447 15.956527 15.956635 2.311749 2.445456 2.497902 2.658125 1.877898 1.564325 1.708534 1.625568 1.658099 1.589578 1.601915 1.487476 1.406177 1.295643 1.496024 1.370457 1.505522 1.498147 1.299271 1.349254 1.482070 1.279209 1.571940 1.421420 1.479577 1.717837 1.532512 1.534242 1.274300 2.036933 2.092637 2.177612 2.048341 2.183824 2.253348 2.231769 2.254631 1.779534 1.553519 1.820317 1.694495 1.304250 1.336516 1.661385 1.482137 1.644264 1.622335 1.488729 1.531551 1.597327 1.371560 1.465085 1.648388 1.509999 1.426238 1.663460 1.518174 1.933735 1.750995 1.565544 1.940775 1.723938 1.357469 2.044634 1.563512 2.126905 2.094305 1.576544 1.452802 1.890518 1.882524 1.676969 1.789146 2.068973 2.181433 1.913660 1.838750 2.215869 2.028432 2.479916 2.228165 2.403847 2.252405 1.714615 2.020412 1.705452 1.947493 2.152727 2.092387 2.141521 2.203118 2.181295 2.334769 2.385663 2.552521 2.539460 2.575906 2.595611 2.863132 2.745289 2.770214 2.899179 2.873716 2.851590 2.855526 2.960553 3.061987 2.759948 2.898679 2.918150 2.924376 2.952456 2.863870 2.773870 2.542228 2.698356 2.769324 2.863587 2.758814 2.874831 2.832041 2.770922 2.855892 2.878639 2.864539 2.875570 3.296698 3.117837 3.304364 4.103311 4.591491 4.863800 4.804677 5.142878 57.415713 57.418065 57.407395 57.402253 57.401111 57.376057 57.386200 57.378773 80.073256 105.851600 105.849014 105.848362 105.843662 6.655666630404D+02 PT1092.100S 2017-10-11T10:57:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.449731 -0.415198 -0.441811 -0.450007 -0.205650 -0.117471 -0.116169 -0.152588 -0.384746 -0.434237 -0.187999 -0.502127 -0.151943 0.245056 0.246691 0.269027 0.211159 0.223746 0.238423 0.206820 0.252187 0.244458 0.233129 0.243787 0.358635 0.331053 0.357750 0.347755 0.00000 -9.96553 -9.95635 -9.95500 -9.95316 -9.94531 -9.94037 -9.94033 -9.90905 -0.95277 -0.93361 -0.93028 -0.91648 -0.86995 -0.73526 -0.71098 -0.67680 -0.63811 -0.58532 -0.56195 -0.54400 -0.51682 -0.47884 -0.47486 -0.45301 -0.44306 -0.43354 -0.42581 -0.41662 -0.40010 -0.38805 -0.38091 -0.35945 -0.35018 -0.34582 -0.33112 -0.32922 -0.31790 -0.29637 -0.28639 -0.27869 -0.27686 -0.24579 -0.23740 -0.22122 -0.20767 -0.20074 0.01616 0.03493 0.05311 0.06904 0.07317 0.08198 0.08628 0.09734 0.10175 0.10536 0.12002 0.12428 0.13523 0.13816 0.14664 0.14941 0.15467 0.16664 0.17240 0.17664 0.18961 0.19973 0.21370 0.22453 0.23018 0.23328 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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 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 -18.77169 -18.76168 -18.75800 -18.75706 -14.02194 -9.96553 -9.95635 -9.95500 -9.95316 -9.94531 -9.94037 -9.94033 -9.90905 -0.95277 -0.93361 -0.93028 -0.91648 -0.86995 -0.73526 -0.71098 -0.67680 -0.63811 -0.58532 -0.56195 -0.54400 -0.51682 -0.47884 -0.47486 -0.45301 -0.44306 -0.43354 -0.42581 -0.41662 -0.40010 -0.38805 -0.38091 -0.35945 -0.35018 -0.34582 -0.33112 -0.32922 -0.31790 -0.29637 -0.28639 -0.27869 -0.27686 -0.24579 -0.23740 -0.22122 -0.20767 -0.20074 0.01616 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13234 0.85946 0.94315 0.92842 1.13215 1.05133 1.25708 0.36005 0.31740 0.47527 1.13238 0.85942 0.94855 0.91381 1.29451 1.14147 0.99592 0.49084 0.36789 0.28188 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0.23941 0.51091 0.23746 0.51322 0.25647 0.51607 0.23368 0.48155 0.15838 0.48575 0.18439 0.47621 0.16543 0.47653 0.17882 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 O O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.456657 -0.426668 -0.447604 -0.461503 -0.191247 -0.135372 -0.084210 -0.139779 -0.389193 -0.442115 -0.171832 -0.492984 -0.153856 0.239675 0.221013 0.271487 0.207243 0.233949 0.244590 0.203524 0.246410 0.251633 0.230310 0.250255 0.360073 0.329863 0.358356 0.344642 0.00000 -7.71871475e-01 -1.39418202e+00 5.09870002e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9619 -3.5437 1.2960 4.2528 -83.3543 -80.7042 -78.3692 5.4971 -2.5932 -2.2827 -2.5451 0.1051 2.4400 5.4971 -2.5932 -2.2827 -38.9224 14.1075 -27.2905 5.9374 1.4119 -1.3451 2.0706 -1.2414 -2.1126 -17.6020 -1736.4444 -838.3719 -351.8925 -36.4172 -84.4956 15.1239 -10.8557 -38.6414 -9.1689 -420.6081 -344.6710 -227.8895 -12.0556 -4.6315 17.7315 0 -668.6461569 2.823E-9 7.288E-5 -1.8922239,0.0781204,1.8141035,4.0869244,-1.927964,-1.6971641 C01 [X(C8H15N1O4)] -0.7718715 -1.394182 0.50987 @ -0.000022699 0.000076020 0.000060263 -0.000064890 -0.000055287 0.000161635 -0.000132115 -0.000003497 0.000019859 -0.000131093 -0.000017014 0.000191427 0.000139917 0.000152816 0.000095510 -0.000075852 -0.000189681 -0.000114798 -0.000004461 -0.000013981 -0.000023338 0.000097699 0.000123257 -0.000182867 -0.000101208 0.000018563 0.000020824 0.000000178 0.000031488 -0.000029497 0.000117347 0.000082993 -0.000025475 -0.000018322 -0.000096030 -0.000013547 0.000047755 -0.000086939 -0.000243966 0.000001634 0.000003060 0.000021938 -0.000025012 -0.000002858 -0.000013991 0.000011622 -0.000002423 0.000040440 0.000017542 -0.000016372 -0.000006755 -0.000001874 0.000025087 0.000005155 0.000035761 0.000028094 -0.000000799 0.000001093 0.000003721 0.000051509 -0.000037746 -0.000085506 0.000008304 -0.000032889 0.000000624 0.000023190 0.000016995 0.000051739 0.000016152 0.000015520 0.000015292 0.000054725 0.000047737 -0.000027640 -0.000037828 0.000038303 0.000015635 0.000003053 0.000039809 -0.000087417 -0.000000522 0.000019249 0.000056254 -0.000080602 174.08989999999994 AuxInfo=1/0/N:12,9,10,8,13,6,11,7,5,2,4,3,1/rA:28OOOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s5;s5;s3s7;s8s9;s4s10s11;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000184806 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.08989999999994 0 1 AuxInfo=1/0/N:12,9,10,8,13,6,11,7,5,2,4,3,1/rA:28OOOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s5;s5;s3s7;s8s9;s4s10s11;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29223.inp" -scrdir="/scratch/" chk=000184806-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000184806 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 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000675 0.000156 0.041306 0.011417 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.055697e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 925.1985398167 160 372 160 51 51 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 28 28 28 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 0 174.08989999999994 AuxInfo=1/0/N:12,9,10,8,13,6,11,7,5,2,4,3,1/rA:28OOOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s5;s5;s3s7;s8s9;s4s10s11;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.638984 0.000000 2.985701 5.123611 0.000000 4.437941 4.372239 2.831763 0.000000 3.740634 2.918508 4.204408 2.889765 0.000000 2.408813 2.490891 3.820117 3.563784 1.498775 0.000000 1.464788 2.964232 2.463363 3.061224 2.489173 1.530289 0.000000 3.155227 1.470535 5.056260 4.572322 2.338636 1.547174 2.625467 0.000000 4.791883 3.258842 5.680400 4.239985 1.496217 2.384315 3.761438 2.477373 0.000000 4.236718 4.299852 3.838544 2.477836 1.479113 2.489236 2.975057 3.723376 2.527326 0.000000 2.468232 4.319772 1.470937 2.459470 2.890044 2.541749 1.547930 3.954626 4.322281 2.542033 0.000000 4.530020 2.501565 6.151232 5.137425 2.416913 2.414837 3.842429 1.558273 1.564155 3.769033 4.875355 0.000000 3.839414 4.579903 2.478461 1.480223 2.436343 2.942959 2.572223 4.302024 3.830569 1.540640 1.545678 4.814989 0.000000 2.541516 3.437207 4.213928 4.340565 2.173591 1.118415 2.158214 2.186684 2.718312 2.782313 2.861752 2.745239 3.389962 0.000000 2.122851 2.520808 2.635907 2.823238 2.812312 2.168281 1.111210 2.776745 4.075128 3.462811 2.178399 4.070379 2.906873 3.075066 0.000000 3.041711 2.050134 5.482546 5.463725 3.338206 2.220642 3.039183 1.098301 3.419342 4.624793 4.480683 2.246478 5.107623 2.502605 3.264634 0.000000 5.187893 4.240616 6.088472 4.847376 2.158072 2.883222 4.290352 3.212129 1.114225 2.676527 4.647127 2.213196 4.147954 2.785693 4.822359 3.977320 0.000000 5.705957 3.681650 6.281154 4.376461 2.145733 3.318840 4.547627 3.271172 1.103928 2.967854 5.009593 2.243681 4.247560 3.788699 4.669113 4.268036 1.793289 0.000000 5.303955 4.886301 4.644156 2.698379 2.118815 3.434999 3.979554 4.452867 2.754040 1.104740 3.498280 4.215534 2.177207 3.776666 4.297557 5.441030 2.868657 2.787644 0.000000 4.353526 4.964363 4.199134 3.445700 2.162652 2.771441 3.363789 4.095853 2.869502 1.117915 2.830188 4.049403 2.192631 2.595710 4.113981 4.842249 2.586335 3.493924 1.799945 0.000000 2.593853 5.031417 2.057924 3.418402 3.390461 2.888419 2.172631 4.382597 4.658433 2.867137 1.105614 5.210430 2.190842 2.765895 3.075498 4.766080 4.737585 5.465032 3.870071 2.707053 0.000000 5.335692 2.555364 6.906086 5.647860 3.175429 3.330206 4.621577 2.190082 2.239529 4.565578 5.719580 1.102065 5.569948 3.807952 4.624767 2.783806 2.996284 2.435104 4.849153 4.984944 6.172508 0.000000 4.862333 3.390450 6.768324 6.019337 3.181759 2.951121 4.427532 2.204240 2.208616 4.357805 5.434545 1.103826 5.491642 2.865537 4.839834 2.453477 2.339235 2.967326 4.849576 4.368913 5.566939 1.783287 0.000000 4.631682 5.681884 2.740906 2.066836 3.413844 3.953056 3.520800 5.367659 4.696077 2.199733 2.182686 5.803594 1.102563 4.227594 3.895620 6.145314 4.847704 5.048037 2.540648 2.541407 2.495702 6.580853 6.415601 0.000000 0.992269 4.315574 2.569060 4.566566 4.458277 3.266801 1.996577 4.050991 5.639038 4.776320 2.577266 5.459814 4.070623 3.449582 2.398645 3.951300 6.055485 6.498128 5.820540 4.931703 2.726493 6.225777 5.842906 4.731012 0.000000 4.032775 0.994629 4.925705 3.664679 2.491597 2.577374 3.021911 1.993486 2.947128 3.793120 4.119689 2.653153 4.068983 3.638471 2.474432 2.861908 4.019457 3.151287 4.221073 4.619477 4.945600 2.668272 3.700116 5.150176 4.642671 0.000000 3.575729 5.011407 0.996509 2.280015 4.239996 4.092540 2.791430 5.196503 5.732587 3.924331 1.988676 6.255059 2.478804 4.695221 2.589492 5.738663 6.270227 6.180401 4.566814 4.514056 2.848079 6.889830 7.002148 2.778238 3.205739 4.671646 0.000000 4.347645 3.541716 3.411597 0.998169 2.341501 3.126403 2.906092 3.870921 3.578506 2.430536 2.814607 4.370775 1.990662 4.053108 2.516651 4.829278 4.351257 3.641512 2.630810 3.510414 3.805070 4.768897 5.332263 2.838970 4.632466 2.747250 2.901637 0.000000 C8H15NO4 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 0 174.08989999999994 AuxInfo=1/0/N:12,9,10,8,13,6,11,7,5,2,4,3,1/rA:28OOOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s5;s5;s3s7;s8s9;s4s10s11;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1702880 0.6763131 0.5302163 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= 5886 NPrTT= 29721 LenC2= 5641 LenP2D= 19644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.47D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -668.412939201310 -668.443746698757 -0.030807497447 -668.630096903116 -0.186350204359 -668.641825272539 -0.011728369423 -668.645666625085 -0.003841352545 -668.645872397217 -0.000205772133 -668.645883757674 -0.000011360456 -668.646138706568 -0.000254948894 -668.646138948506 -0.000000241938 -668.646139043242 -0.000000094735 -668.646139104562 -0.000000061321 -668.646139110419 -0.000000005857 -668.646139110448 -0.000000000029 -668.646139110464 -0.000000000015 -668.646139110448 0.000000000015 -668.646139110 15 6.655667890810e+02 -3.415803633638e+03 1.156392165630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048418. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.39D-15 1.15D-09 XBig12= 9.28D+01 1.97D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.39D-15 1.15D-09 XBig12= 8.32D+00 3.44D-01. 84 vectors produced by pass 2 Test12= 6.39D-15 1.15D-09 XBig12= 2.20D-02 1.86D-02. 84 vectors produced by pass 3 Test12= 6.39D-15 1.15D-09 XBig12= 1.76D-05 3.40D-04. 47 vectors produced by pass 4 Test12= 6.39D-15 1.15D-09 XBig12= 1.10D-09 2.34D-06. 3 vectors produced by pass 5 Test12= 6.39D-15 1.15D-09 XBig12= 7.12D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.916 -1.711 100.247 -2.364 0.496 89.102 164.691 -1.630 158.692 -4.683 -3.392 163.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1266.200S 2017-10-11T11:02:29.000+02:00 -18.77169 -18.76168 -18.75799 -18.75704 -14.02195 -9.96553 -9.95635 -9.95500 -9.95315 -9.94531 -9.94037 -9.94033 -9.90905 -0.95277 -0.93361 -0.93027 -0.91647 -0.86995 -0.73526 -0.71099 -0.67680 -0.63812 -0.58531 -0.56195 -0.54400 -0.51682 -0.47884 -0.47485 -0.45300 -0.44306 -0.43354 -0.42581 -0.41662 -0.40009 -0.38805 -0.38091 -0.35945 -0.35018 -0.34582 -0.33112 -0.32922 -0.31791 -0.29637 -0.28639 -0.27868 -0.27686 -0.24579 -0.23739 -0.22122 -0.20767 -0.20075 0.01616 0.03492 0.05312 0.06904 0.07317 0.08199 0.08627 0.09734 0.10176 0.10535 0.12001 0.12428 0.13525 0.13816 0.14664 0.14941 0.15468 0.16664 0.17240 0.17664 0.18962 0.19975 0.21371 0.22453 0.23019 0.23328 0.24774 0.25692 0.26588 0.27477 0.30297 0.31031 0.32735 0.33479 0.35226 0.35693 0.36557 0.36979 0.39104 0.40335 0.40622 0.42092 0.42869 0.44332 0.45070 0.46184 0.47282 0.49684 0.51235 0.53366 0.56586 0.58437 0.58746 0.60516 0.64642 0.65264 0.68826 0.73626 0.75342 0.77826 0.79601 0.81683 0.83145 0.84536 0.87830 0.89052 0.90361 0.91573 0.93147 0.94915 0.96365 0.96523 0.98526 1.00621 1.02135 1.03654 1.04390 1.05983 1.06618 1.10702 1.11940 1.13725 1.14775 1.15622 1.16901 1.19716 1.21487 1.23689 1.39405 1.41581 1.51201 1.55533 1.68410 1.73616 1.75668 1.80577 22.41122 22.52292 22.55277 22.58091 22.59554 22.64325 22.65704 22.67044 31.53406 41.49762 41.50410 41.51688 41.56241 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 O O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.456705 -0.426735 -0.447631 -0.461492 -0.191303 -0.135417 -0.083976 -0.139534 -0.389123 -0.441912 -0.171710 -0.493206 -0.154093 0.239627 0.220952 0.271448 0.207246 0.233934 0.244559 0.203461 0.246437 0.251673 0.230335 0.250295 0.360043 0.329855 0.358340 0.344631 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C C C C C C -0.096662 -0.096879 -0.089291 -0.116860 -0.191303 0.104210 0.136976 0.131914 0.052057 0.006108 0.074727 -0.011198 0.096202 0.00000 8.40150318e-01 -1.29638651e+00 -6.42899330e-01 1.13915699e+02 -1.71076591e+00 1.00247111e+02 -2.36351553e+00 4.95744399e-01 8.91022240e+01 -13.2774 -8.1566 -0.0007 -0.0006 -0.0005 9.9611 73.6240 85.3175 105.3717 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 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 73.5999 85.3048 105.3455 134.0378 179.9212 198.3389 227.7395 271.9646 309.4179 345.2003 370.6467 386.4399 415.2225 420.8083 434.9616 462.1461 507.2612 533.2741 582.0723 594.6413 630.4905 729.0305 750.4332 793.0186 823.4528 834.1537 873.0980 893.0242 924.9384 963.1386 979.3102 1006.8530 1022.2876 1030.7731 1036.9454 1063.2999 1082.4747 1098.2701 1146.8934 1155.1428 1169.9423 1179.2744 1194.2020 1211.0368 1218.3846 1236.3033 1252.3786 1258.1936 1260.7873 1283.1973 1298.1132 1303.8496 1318.2717 1327.1121 1352.1956 1361.1644 1367.3907 1376.7925 1383.8929 1410.6202 1459.6815 1464.9619 1492.3771 2881.7086 2886.7138 2914.4775 2972.0736 3026.0935 3039.6002 3042.0466 3046.1803 3068.7253 3094.2189 3117.7220 3443.6014 3483.8108 3503.7801 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