Gaussian 09 GINC-KIMIK2072 CBGUSER 000266933 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.1435999999998 0 1 AuxInfo=1/0/N:17,19,16,20,18,15,13,22,21,14,12,11,8,10,9,7,4,3,2,6,5,1/CRV:2.3,4.3,5.3,8.3,9.3,13.2,20.1,21.1/rA:38OOOOO1O1NN2NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s2;s1s7s13;s3s13;s1s15;s4s16;s7;s7s8;s8s18;s5s9s18;s6s10s20;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12105.inp" -scrdir="/scratch/" chk=000266933.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266933 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 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 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 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 14 16 13 29 15 30 17 32 21 22 14 18 19 19 20 11 21 33 12 22 34 35 36 37 38 14 15 23 24 16 25 17 26 27 28 20 21 31 22 1.4243 1.4614 1.421 1.0022 1.4123 0.9961 1.4271 0.9843 1.2398 1.2349 1.4918 1.4092 1.4039 1.3505 1.3974 1.4159 1.3755 1.0529 1.4165 1.3865 1.0283 1.0312 1.0313 1.0318 1.0321 1.5579 1.5512 1.11 1.1216 1.5507 1.1192 1.5384 1.1129 1.1043 1.1139 1.4076 1.4821 1.0901 1.4809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 15 17 14 14 18 19 11 11 21 12 12 22 9 9 35 10 10 37 2 2 2 14 14 15 1 1 1 7 7 13 3 3 3 13 13 16 1 1 1 15 15 17 4 4 4 16 16 27 7 7 20 7 7 8 8 8 18 5 5 9 6 6 10 1 2 3 4 7 7 7 8 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 16 29 30 32 18 19 19 20 21 33 33 22 34 34 35 36 36 37 38 38 14 15 23 15 23 23 7 13 24 13 24 24 13 16 25 16 25 25 15 17 26 17 26 26 16 27 28 27 28 28 20 21 21 8 31 31 18 22 22 9 18 18 10 20 20 111.5406 109.3072 111.3996 110.5534 125.3378 127.3019 107.36 106.7102 121.6233 113.3723 124.837 122.2668 113.4844 123.7787 110.1741 109.7619 105.6219 109.3887 110.1141 105.4472 108.3154 106.2174 109.8014 105.5281 113.2788 113.3179 106.9962 108.6963 106.4301 111.3604 109.5986 113.4357 113.2852 109.8155 103.8625 105.4962 112.5528 111.9753 108.2168 106.1672 103.7841 114.4322 111.0846 112.3774 111.5274 110.1264 103.3407 111.6506 111.0559 108.8068 105.5319 120.2454 134.2018 110.4326 122.9715 126.5959 109.9651 120.2796 129.7542 119.7677 121.3209 118.8877 119.1442 123.9409 116.9063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 14 29 29 29 30 30 30 32 32 32 18 18 18 19 19 19 14 14 19 19 14 14 18 18 20 20 19 19 21 21 33 33 11 11 33 33 22 22 34 34 12 12 34 34 2 2 2 15 15 15 23 23 23 2 2 2 14 14 14 23 23 23 3 3 3 13 13 13 25 25 25 1 1 1 15 15 15 26 26 26 7 7 21 21 7 7 20 20 8 8 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 14 14 14 16 16 16 13 13 13 15 15 15 17 17 17 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 11 11 11 11 21 21 21 21 12 12 12 12 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 7 13 24 15 17 26 14 15 23 13 16 25 16 27 28 1 13 24 1 13 24 20 21 20 21 8 31 8 31 7 31 18 22 35 36 35 36 5 18 5 18 37 38 37 38 6 20 6 20 1 7 24 1 7 24 1 7 24 3 16 25 3 16 25 3 16 25 1 17 26 1 17 26 1 17 26 4 27 28 4 27 28 4 27 28 8 22 8 22 5 9 5 9 6 10 6 10 -113.3589 7.0072 129.5238 -3.7964 119.487 -121.876 73.6746 -173.3734 -50.4946 -28.4354 89.2259 -150.8658 -69.7861 54.7528 170.8422 -161.1011 80.249 -46.0907 18.68 -99.9699 133.6904 179.8418 -1.593 0.0243 178.5894 -179.9167 0.0161 -0.1038 179.829 0.1389 -179.7908 -0.1234 179.5295 -58.2427 57.66 117.2707 -126.8266 -1.583 -179.8382 -176.564 5.1808 -63.1621 52.2795 124.4307 -120.1277 3.1714 -177.8614 174.7879 -6.2449 106.1109 -136.2627 -12.0626 -7.2989 110.3275 -125.4724 -131.8246 -14.1982 110.0019 10.1398 -110.012 127.602 125.005 4.8531 -117.5328 -110.4938 129.3543 6.9684 -123.3874 118.4823 -10.0762 -0.9796 -119.1099 112.3315 121.7765 3.6461 -124.9124 -143.3623 92.9576 -28.6759 -24.0741 -147.7542 90.6123 103.8303 -19.8497 -141.4832 0.0599 -179.5501 -178.2109 2.179 -14.4692 163.7579 163.6022 -18.1707 -165.2756 15.8116 14.3 -164.6127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 11567 LenP2D= 36762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.14D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00321 0.00440 0.00451 0.00740 0.00943 0.01067 0.01136 0.01178 0.01343 0.01446 0.01504 0.01532 0.01650 0.01834 0.01893 0.01971 0.02265 0.03164 0.03647 0.03869 0.03921 0.04224 0.04473 0.04560 0.04803 0.04992 0.05144 0.05305 0.05448 0.05840 0.05951 0.06137 0.06341 0.06914 0.07265 0.07939 0.09371 0.09937 0.10774 0.11512 0.12957 0.14508 0.14835 0.15051 0.15753 0.15917 0.15997 0.16052 0.16152 0.16498 0.16708 0.17666 0.18302 0.18775 0.19645 0.20738 0.21966 0.21994 0.22955 0.24282 0.24573 0.24875 0.24956 0.25088 0.25221 0.26428 0.26719 0.27376 0.29705 0.31091 0.31473 0.31896 0.32236 0.32425 0.32544 0.32722 0.33263 0.33816 0.34276 0.34692 0.35678 0.37240 0.38369 0.38574 0.39540 0.40302 0.41378 0.42382 0.42478 0.42552 0.42686 0.42812 0.43011 0.43315 0.43741 0.44293 0.45541 0.46423 0.47749 0.48273 0.50088 0.51117 0.52746 0.74152 0.78065 0.87520 1.34866 RFO step: Lambda=-1.12163517D-07. 1 2 3 0.00126298 0.00000109 0.00000000 0.00000061 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 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 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 2.77903 2.81361 2.73943 1.91088 2.74632 1.89162 2.77177 1.88553 2.46417 2.44044 2.78927 2.66217 2.62968 2.53821 2.65251 2.65997 2.57220 2.02175 2.67670 2.59346 1.93810 1.94594 1.93681 1.94609 1.94556 2.97054 2.93861 2.09093 2.08924 2.93231 2.08681 2.88875 2.09845 2.08302 2.10029 2.68476 2.79897 2.04873 2.79142 1.82044 1.83491 1.84816 1.90259 2.21598 2.18076 1.88644 1.84557 2.06912 2.08624 2.10639 2.15269 2.06027 2.06510 1.91319 1.96060 2.01341 1.93715 1.92710 1.93444 1.93806 1.85731 1.94547 1.80994 1.93533 1.97231 1.86407 1.86828 1.92907 1.99710 1.90221 1.90257 1.97415 1.96464 1.87257 1.80075 1.93579 1.91632 1.79760 1.94944 1.91347 1.98211 1.90398 1.91369 1.89726 1.85480 1.94619 1.94615 1.91875 1.90027 1.81889 2.13185 2.33240 1.94466 2.12802 2.21013 1.92920 2.07160 2.28236 2.09594 2.15897 2.02815 2.12172 2.17091 1.99041 -2.69485 -0.54841 1.52143 0.76296 2.89638 -1.26199 0.99799 2.95634 -1.16931 -0.38582 1.64694 -2.52621 0.65794 2.75469 -1.46012 -2.91735 1.30185 -0.83298 0.22469 -1.83930 2.30906 3.13835 -0.01220 -0.00363 3.12901 -3.14080 -0.02677 0.00116 3.11520 0.00189 -3.11055 -0.00429 -3.13931 0.12505 2.38776 3.04729 -0.97319 -0.10518 3.02016 -3.02479 0.10055 -1.34451 0.80782 1.90770 -2.22316 0.04647 -3.07775 3.07716 -0.04707 2.10606 -2.11553 0.01910 0.11778 2.17936 -1.96919 -2.00407 0.05752 2.19215 0.41785 -1.70967 2.52267 2.46340 0.33588 -1.71497 -1.72288 2.43279 0.38194 -2.80875 1.36315 -0.77702 -0.67484 -2.78613 1.35688 1.38965 -0.72164 -2.86181 3.06907 1.02996 -1.07934 -1.19043 3.05364 0.94435 0.94437 -1.09473 3.07916 0.00490 3.13889 -3.12621 0.00777 -0.10844 3.05005 3.02116 -0.10353 -3.07509 0.04858 0.07463 -3.08489 -0.00002 -0.00004 0.00004 0.00001 0.00000 0.00004 0.00008 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00017 0.00002 0.00004 -0.00012 0.00001 0.00009 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00011 -0.00006 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00004 0.00000 0.00000 -0.00002 0.00009 0.00000 0.00002 0.00000 0.00003 -0.00005 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00014 0.00000 0.00013 0.00021 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00008 0.00000 -0.00002 0.00002 -0.00007 -0.00016 -0.00010 -0.00001 0.00001 -0.00001 0.00005 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00011 -0.00007 0.00007 0.00002 0.00001 0.00006 0.00009 -0.00009 0.00010 -0.00010 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-0.00009 -0.00004 0.00033 0.00038 0.00042 0.00046 0.00009 -0.00036 0.00004 -0.00041 0.00002 0.00001 0.00008 0.00001 0.00010 0.00009 0.00005 -0.00008 -0.00002 0.00003 -0.00013 0.00001 0.00002 -0.00003 0.00001 -0.00009 0.00009 0.00003 -0.00002 0.00001 0.00001 -0.00004 -0.00007 -0.00001 -0.00001 0.00004 0.00004 0.00001 -0.00001 -0.00007 -0.00006 -0.00010 0.00003 0.00004 -0.00005 0.00004 -0.00001 0.00000 -0.00001 -0.00032 0.00008 -0.00018 0.00000 0.00010 -0.00012 0.00001 0.00001 -0.00006 0.00004 -0.00003 0.00002 0.00011 -0.00009 0.00021 0.00009 0.00025 0.00006 0.00000 0.00009 0.00000 -0.00004 -0.00001 -0.00005 0.00013 -0.00003 0.00002 -0.00007 0.00003 0.00010 0.00004 -0.00011 -0.00006 0.00004 0.00001 -0.00018 0.00012 0.00008 -0.00009 -0.00010 0.00018 0.00017 -0.00004 -0.00011 0.00008 0.00005 -0.00007 -0.00016 0.00010 0.00000 -0.00002 -0.00007 0.00009 -0.00001 -0.00009 0.00009 0.00000 0.00004 -0.00004 -0.00004 0.00004 0.00001 0.00005 -0.00005 0.00001 -0.00077 -0.00069 -0.00085 0.00081 0.00091 0.00082 -0.00005 -0.00014 -0.00021 0.00008 -0.00016 -0.00004 0.00019 0.00008 0.00006 0.00048 0.00049 0.00055 0.00082 0.00083 0.00089 -0.00004 0.00003 -0.00033 -0.00026 -0.00013 -0.00025 0.00016 0.00003 0.00009 0.00023 -0.00031 -0.00001 -0.00031 0.00027 -0.00062 -0.00004 0.00002 0.00013 0.00032 0.00043 0.00019 0.00034 -0.00026 -0.00010 -0.00006 -0.00038 0.00040 0.00008 0.00028 0.00031 0.00034 0.00036 0.00039 0.00042 0.00035 0.00039 0.00042 0.00007 0.00017 0.00012 0.00003 0.00013 0.00008 0.00014 0.00024 0.00019 -0.00043 -0.00035 -0.00029 -0.00060 -0.00051 -0.00045 -0.00052 -0.00043 -0.00038 -0.00069 -0.00070 -0.00066 -0.00076 -0.00077 -0.00073 -0.00077 -0.00079 -0.00075 0.00040 0.00005 0.00032 -0.00003 -0.00054 -0.00065 -0.00045 -0.00056 -0.00052 -0.00019 -0.00014 0.00019 -0.00002 -0.00016 0.00010 0.00006 -0.00001 0.00010 0.00015 -0.00007 -0.00001 0.00001 -0.00016 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00012 0.00000 0.00001 -0.00007 -0.00003 -0.00016 0.00007 0.00004 -0.00005 0.00002 -0.00004 0.00001 0.00001 -0.00046 0.00008 -0.00004 0.00021 0.00009 -0.00011 0.00002 0.00002 -0.00005 0.00005 0.00005 0.00003 0.00010 -0.00007 0.00014 -0.00007 0.00015 0.00005 0.00000 0.00008 0.00005 -0.00008 -0.00003 -0.00008 0.00018 -0.00005 -0.00009 -0.00014 0.00011 0.00012 0.00005 -0.00005 0.00003 -0.00005 0.00011 -0.00027 0.00001 0.00017 -0.00012 -0.00017 0.00021 0.00026 -0.00015 -0.00003 0.00013 0.00006 -0.00008 -0.00020 0.00006 0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00007 0.00009 -0.00001 0.00004 -0.00004 -0.00005 0.00003 0.00002 0.00005 -0.00006 0.00001 -0.00128 -0.00126 -0.00135 0.00129 0.00144 0.00144 -0.00025 -0.00036 -0.00049 0.00035 -0.00002 0.00024 0.00013 0.00000 0.00001 0.00010 0.00026 0.00021 0.00016 0.00032 0.00026 -0.00016 -0.00003 -0.00020 -0.00007 -0.00010 -0.00005 -0.00005 0.00000 0.00029 0.00024 -0.00043 -0.00016 -0.00118 -0.00091 -0.00089 -0.00062 -0.00002 0.00005 -0.00031 -0.00024 0.00023 0.00037 -0.00032 -0.00018 -0.00030 -0.00018 0.00027 0.00039 0.00070 0.00057 0.00068 0.00081 0.00069 0.00079 0.00082 0.00069 0.00080 -0.00028 -0.00005 -0.00011 -0.00029 -0.00007 -0.00012 -0.00015 0.00007 0.00002 -0.00060 -0.00045 -0.00048 -0.00077 -0.00062 -0.00065 -0.00082 -0.00067 -0.00071 -0.00078 -0.00082 -0.00076 -0.00088 -0.00092 -0.00086 -0.00091 -0.00095 -0.00089 0.00039 0.00008 0.00024 -0.00007 -0.00021 -0.00027 -0.00003 -0.00010 -0.00043 -0.00055 -0.00010 -0.00022 2.77901 2.81346 2.73954 1.91094 2.74631 1.89172 2.77191 1.88546 2.46416 2.44045 2.78911 2.66217 2.62970 2.53820 2.65251 2.65999 2.57223 2.02176 2.67668 2.59346 1.93811 1.94593 1.93678 1.94608 1.94554 2.97056 2.93873 2.09093 2.08925 2.93224 2.08679 2.88860 2.09852 2.08307 2.10024 2.68477 2.79893 2.04874 2.79143 1.81999 1.83499 1.84811 1.90279 2.21607 2.18065 1.88646 1.84559 2.06907 2.08629 2.10644 2.15272 2.06036 2.06503 1.91333 1.96054 2.01357 1.93721 1.92710 1.93452 1.93811 1.85723 1.94544 1.80985 1.93551 1.97226 1.86398 1.86815 1.92918 1.99722 1.90225 1.90252 1.97418 1.96459 1.87268 1.80047 1.93580 1.91649 1.79748 1.94927 1.91368 1.98237 1.90383 1.91366 1.89739 1.85486 1.94610 1.94596 1.91881 1.90029 1.81888 2.13182 2.33245 1.94464 2.12795 2.21022 1.92919 2.07164 2.28233 2.09589 2.15900 2.02817 2.12177 2.17085 1.99042 -2.69613 -0.54967 1.52009 0.76425 2.89783 -1.26055 0.99774 2.95597 -1.16980 -0.38547 1.64692 -2.52597 0.65807 2.75468 -1.46011 -2.91725 1.30211 -0.83277 0.22484 -1.83898 2.30932 3.13819 -0.01223 -0.00383 3.12894 -3.14090 -0.02682 0.00111 3.11519 0.00218 -3.11031 -0.00471 -3.13947 0.12387 2.38685 3.04640 -0.97381 -0.10520 3.02021 -3.02510 0.10031 -1.34427 0.80819 1.90738 -2.22334 0.04618 -3.07793 3.07743 -0.04668 2.10677 -2.11496 0.01978 0.11859 2.18005 -1.96840 -2.00325 0.05821 2.19295 0.41758 -1.70972 2.52256 2.46311 0.33581 -1.71509 -1.72303 2.43286 0.38196 -2.80934 1.36270 -0.77751 -0.67561 -2.78675 1.35623 1.38883 -0.72231 -2.86252 3.06828 1.02914 -1.08010 -1.19132 3.05272 0.94349 0.94346 -1.09568 3.07827 0.00529 3.13897 -3.12598 0.00770 -0.10865 3.04978 3.02113 -0.10363 -3.07552 0.04803 0.07452 -3.08512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.006279 0.001263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.195747e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 14 16 13 29 15 30 17 32 21 22 14 18 19 19 20 11 21 33 12 22 34 35 36 37 38 14 15 23 24 16 25 17 26 27 28 20 21 31 22 1.4706 1.4889 1.4496 1.0112 1.4533 1.001 1.4668 0.9978 1.304 1.2914 1.476 1.4088 1.3916 1.3432 1.4036 1.4076 1.3612 1.0699 1.4164 1.3724 1.0256 1.0297 1.0249 1.0298 1.0295 1.5719 1.555 1.1065 1.1056 1.5517 1.1043 1.5287 1.1105 1.1023 1.1114 1.4207 1.4811 1.0841 1.4772 -DE/DX = 0.0|-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 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 14 13 15 17 14 14 18 19 11 11 21 12 12 22 9 9 35 10 10 37 2 2 2 14 14 15 1 1 1 7 7 13 3 3 3 13 13 16 1 1 1 15 15 17 4 4 4 16 16 27 7 7 20 7 7 8 8 8 18 5 5 9 6 6 10 1 2 3 4 7 7 7 8 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 16 29 30 32 18 19 19 20 21 33 33 22 34 34 35 36 36 37 38 38 14 15 23 15 23 23 7 13 24 13 24 24 13 16 25 16 25 25 15 17 26 17 26 26 16 27 28 27 28 28 20 21 21 8 31 31 18 22 22 9 18 18 10 20 20 104.3038 105.1325 105.8916 109.0102 126.9662 124.9485 108.0853 105.7433 118.5519 119.5326 120.6874 123.3402 118.0445 118.3215 109.6177 112.3343 115.3601 110.9908 110.4148 110.8355 111.0428 106.416 111.4673 103.7017 110.886 113.0051 106.8032 107.0448 110.5278 114.4252 108.9885 109.0094 113.1106 112.5658 107.2902 103.1752 110.9124 109.7972 102.9951 111.6947 109.634 113.5664 109.0899 109.6461 108.7048 106.2724 111.5082 111.5065 109.9364 108.8773 104.2147 122.1459 133.6368 111.421 121.9265 126.6311 110.535 118.6939 130.7698 120.0886 123.6996 116.2047 121.5656 124.384 114.0422 -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 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 16 16 16 14 14 14 29 29 29 30 30 30 32 32 32 18 18 18 19 19 19 14 14 19 19 14 14 18 18 20 20 19 19 21 21 33 33 11 11 33 33 22 22 34 34 12 12 34 34 2 2 2 15 15 15 23 23 23 2 2 2 14 14 14 23 23 23 3 3 3 13 13 13 25 25 25 1 1 1 15 15 15 26 26 26 7 7 21 21 7 7 20 20 8 8 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 14 14 14 16 16 16 13 13 13 15 15 15 17 17 17 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 11 11 11 11 21 21 21 21 12 12 12 12 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 7 13 24 15 17 26 14 15 23 13 16 25 16 27 28 1 13 24 1 13 24 20 21 20 21 8 31 8 31 7 31 18 22 35 36 35 36 5 18 5 18 37 38 37 38 6 20 6 20 1 7 24 1 7 24 1 7 24 3 16 25 3 16 25 3 16 25 1 17 26 1 17 26 1 17 26 4 27 28 4 27 28 4 27 28 8 22 8 22 5 9 5 9 6 10 6 -154.4033 -31.4213 87.1717 43.7142 165.9505 -72.3067 57.1805 169.3856 -66.9965 -22.1058 94.3626 -144.7411 37.6974 157.8318 -83.6588 -167.1519 74.5906 -47.7262 12.8735 -105.3839 132.2992 179.8141 -0.6989 -0.2079 179.2791 -179.9548 -1.5338 0.0666 178.4876 0.1085 -178.2216 -0.2457 -179.8695 7.1651 136.8086 174.5968 -55.7597 -6.0264 173.0424 -173.3079 5.761 -77.0346 46.2845 109.3034 -127.3776 2.6627 -176.3424 176.3083 -2.6968 120.6686 -121.2111 1.0944 6.7481 124.8684 -112.8261 -114.8248 3.2955 125.601 23.9412 -97.9566 144.5384 141.1426 19.2447 -98.2603 -98.7136 139.3885 21.8835 -160.9293 78.1027 -44.5201 -38.6655 -159.6335 77.7437 79.6211 -41.3469 -163.9697 175.8445 59.0123 -61.8414 -68.2068 174.9609 54.1072 54.1087 -62.7236 176.4227 0.281 179.8452 -179.1189 0.4453 -6.2134 174.755 173.0995 -5.9321 -176.1894 2.7834 4.2758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1435999999998 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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 0 300.1435999999998 AuxInfo=1/0/N:17,19,16,20,18,15,13,22,21,14,12,11,8,10,9,7,4,3,2,6,5,1/CRV:2.3,4.3,5.3,8.3,9.3,13.2,20.1,21.1/rA:38OOOOO1O1NN2NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s2;s1s7s13;s3s13;s1s15;s4s16;s7;s7s8;s8s18;s5s9s18;s6s10s20;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.480827 0.000000 3.682411 2.598028 0.000000 3.765299 4.997287 3.006358 0.000000 4.305190 2.632434 5.135980 7.144325 0.000000 6.786018 6.838078 8.828016 10.368887 4.618055 0.000000 2.365647 3.581373 4.911965 5.960092 2.958762 4.438201 0.000000 4.053321 5.746251 6.836378 7.557366 4.739593 3.683389 2.259602 0.000000 5.805731 4.844075 7.216378 9.109832 2.309281 2.614677 3.719460 4.417984 0.000000 6.679674 7.701993 9.172556 10.221341 6.000674 2.325258 4.552993 2.710981 4.557712 0.000000 6.787388 5.161626 7.681733 9.824063 2.692695 3.677449 4.905562 5.809148 1.407597 5.821433 0.000000 8.089602 8.991528 10.538449 11.636048 7.131120 2.828638 5.942397 4.113696 5.393423 1.416448 6.502268 0.000000 2.447219 1.449646 2.510836 4.499287 2.961064 6.334472 2.562905 4.609430 4.824886 6.793129 5.499712 8.145053 0.000000 1.470599 2.491772 3.679315 4.762719 2.853522 5.716278 1.476018 3.673241 4.435471 6.025345 5.351947 7.408258 1.571944 0.000000 2.379848 2.407029 1.453291 3.057331 4.469214 7.708489 3.593854 5.436738 6.358732 7.864412 7.049904 9.252908 1.555045 2.459102 0.000000 1.488900 3.189516 2.500124 2.434395 4.871684 7.994082 3.589707 5.405166 6.728801 8.011607 7.523196 9.425537 2.434328 2.336966 1.551712 0.000000 2.497267 4.629975 3.223436 1.466756 6.380054 9.183288 4.754858 6.203183 8.146259 8.896923 9.007734 10.308961 3.817139 3.717335 2.577083 1.528662 0.000000 3.727183 4.047431 5.863806 7.267639 2.457114 3.135261 1.408762 2.321138 2.413927 3.769199 3.712395 5.056260 3.361412 2.581484 4.684019 4.871503 6.124793 0.000000 2.726334 4.799558 5.656955 6.227967 4.310995 4.640178 1.391567 1.343162 4.668039 4.032476 5.978283 5.443206 3.572200 2.543284 4.226691 4.076094 4.873984 2.266761 0.000000 4.512628 5.375805 6.948330 8.117374 3.820149 2.450385 2.232929 1.403647 3.070886 2.391092 4.468660 3.739466 4.505726 3.678732 5.664408 5.798693 6.857147 1.420713 2.190295 0.000000 4.484041 3.651854 5.943134 7.749825 1.303984 3.340506 2.529598 3.782858 1.361151 4.733394 2.380239 5.835340 3.517596 3.085384 5.033572 5.368302 6.792322 1.481150 3.681159 2.667678 0.000000 5.987107 6.586909 8.301280 9.586675 4.695801 1.291423 3.692113 2.478553 3.190618 1.372402 4.482487 2.454919 5.836609 5.107054 7.064946 7.268579 8.328703 2.634634 3.582956 1.477156 3.407778 0.000000 3.164471 2.121269 3.127182 5.275337 3.054778 5.828760 2.596236 4.289976 4.540361 6.250144 5.253375 7.558386 1.106472 2.221588 2.233231 3.337258 4.562803 3.132754 3.469784 4.117667 3.356424 5.335266 0.000000 2.127257 2.471903 4.103857 5.184327 2.456956 5.825765 2.112550 4.295507 4.215215 6.437255 4.980060 7.766035 2.196693 1.105577 3.145184 2.821662 4.260802 2.823953 3.306214 4.068436 2.920248 5.396984 2.971885 0.000000 2.784095 3.301334 2.070142 3.249982 5.140501 7.830932 3.831491 5.302495 6.790728 7.723777 7.580753 9.098876 2.205340 3.039531 1.104294 2.188151 2.700527 4.948157 4.151867 5.708667 5.507788 7.076208 2.413248 3.937489 0.000000 2.135655 3.055709 2.647195 2.635999 4.803688 8.369048 4.092602 6.093137 6.832429 8.620572 7.482614 10.019010 2.805174 2.677837 2.183576 1.110454 2.170566 5.243863 4.795076 6.320507 5.494899 7.765742 3.866437 2.719934 3.084761 0.000000 2.769616 5.351179 4.210783 2.066996 6.857519 9.501302 5.107837 6.429829 8.544749 9.134243 9.450787 10.531607 4.582995 4.146213 3.535428 2.187996 1.102287 6.489083 5.121665 7.154724 7.212130 8.616918 5.384679 4.540219 3.729305 2.545697 0.000000 2.771851 5.075952 3.598652 2.140564 6.715856 9.072464 4.756126 5.883547 8.298956 8.557342 9.251624 9.951710 4.023801 3.984273 2.786222 2.175020 1.111427 6.137209 4.618723 6.687550 6.972352 8.124443 4.532524 4.746184 2.453964 3.093436 1.800850 0.000000 3.862073 1.011194 3.606356 5.899668 1.696103 6.119787 3.405089 5.520078 3.948782 7.223643 4.179220 8.452413 1.972137 2.596613 3.267404 3.900427 5.403644 3.536142 4.744032 4.924308 2.845036 6.016733 2.390781 2.340328 4.092719 3.734988 6.031203 5.833261 0.000000 3.964569 1.951385 1.001003 3.748064 4.582758 8.613646 4.929519 7.003037 6.766804 9.209824 7.080411 10.548489 2.426123 3.650533 1.977558 2.930120 3.929262 5.710987 5.879804 6.921277 5.546596 8.222851 3.108034 3.846881 2.814582 2.778271 4.813119 4.429745 2.939285 0.000000 2.415440 5.139191 5.510546 5.598755 5.112778 5.693790 2.169672 2.171897 5.709701 4.860240 6.989274 6.241979 3.814090 2.825452 4.058771 3.696678 4.185237 3.297615 1.084143 3.248508 4.647275 4.585992 3.850520 3.674834 3.856914 4.535934 4.356743 3.814505 5.274294 5.893124 0.000000 3.904589 4.420268 2.154286 0.997778 6.766710 10.192088 5.881657 7.599787 8.804263 10.189880 9.426702 11.598555 4.053289 4.633249 2.569804 2.456089 2.024936 7.104478 6.294110 8.036187 7.459656 9.482833 4.781990 5.068394 2.817242 2.628870 2.875945 2.565230 5.384508 2.937415 5.790143 0.000000 6.266050 5.707688 7.945977 9.721626 3.277143 1.574252 4.002626 4.115404 1.069864 3.690709 2.147219 4.391770 5.485396 4.994977 6.976907 7.322194 8.661576 2.596016 4.669361 2.712279 2.117485 2.372833 5.086153 4.909859 7.282391 7.537101 9.030010 8.707941 4.875882 7.586110 5.749938 9.463279 0.000000 6.295497 7.732028 8.950766 9.747526 6.308696 3.230292 4.388445 2.246023 5.181356 1.025597 6.517337 2.103373 6.678572 5.852431 7.584098 7.644365 8.384199 3.916066 3.578863 2.501434 5.109859 2.066605 6.175227 6.376288 7.354482 8.334750 8.580107 7.966647 7.371569 9.093002 4.242031 9.785107 4.434184 0.000000 6.477130 4.464383 7.035479 9.261377 2.191160 4.536236 4.871723 6.146651 2.003748 6.546021 1.029748 7.348893 5.033431 5.027994 6.548722 7.044652 8.560850 3.889490 6.091803 4.902817 2.418209 5.180758 4.915823 4.557197 7.182499 6.897014 9.030824 8.894167 3.463202 6.351019 7.028888 8.819652 2.967604 7.147589 0.000000 7.522731 6.048851 8.600761 10.646339 3.523371 3.868004 5.634815 6.383047 2.031808 6.122890 1.024917 6.645791 6.413521 6.126916 7.955593 8.320595 9.802207 4.400675 6.648421 5.016072 3.157846 4.835147 6.224365 5.659256 8.516067 8.225009 10.172383 10.079834 5.048973 7.978063 7.672921 10.289786 2.484988 6.891783 1.736350 0.000000 8.575679 9.189793 10.732994 12.023064 7.361191 3.027406 6.370828 4.645662 5.564526 2.027790 6.562019 1.029827 8.374356 7.813916 9.507314 9.836536 10.747200 5.423934 5.944317 4.181925 6.089776 2.862530 7.676801 8.217569 9.305556 10.455986 11.060379 10.351527 8.646919 10.731525 6.765621 11.912890 4.550369 2.731473 7.434052 6.741830 0.000000 8.427145 9.229653 10.954456 12.076580 7.159723 2.685335 6.245624 4.600236 5.251916 2.020800 6.271951 1.029544 8.498073 7.679593 9.686802 9.791658 10.747756 5.245785 5.885996 4.039212 5.857254 2.667705 7.986136 7.897372 9.638347 10.291169 10.920677 10.481602 8.606548 10.888965 6.737797 12.047035 4.218383 2.812155 7.170113 6.260683 1.695505 0.000000 0.5197815 0.1462106 0.1194036 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= 242 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 11357 LenP2D= 36024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.19D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1168.66069505603 -1168.47896225239 0.181732803640 -1168.94758887059 -0.468626618200 -1168.98545536197 -0.037866491385 -1169.02865080638 -0.043195444405 -1169.03503620841 -0.006385402028 -1169.03610867988 -0.001072471475 -1169.03614260303 -0.000033923150 -1169.03615216885 -0.000009565816 -1169.03601585059 0.000136318251 -1169.03601689109 -0.000001040500 -1169.03601633982 0.000000551275 -1169.03601765143 -0.000001311614 -1169.03601772998 -0.000000078548 -1169.03601773302 -0.000000003035 -1169.03601773323 -0.000000000213 -1169.03601773327 -0.000000000040 -1169.03601773324 0.000000000030 -1169.03601773 18 1.164751068032e+03 -6.653039535334e+03 2.362078498410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68117907e-01 2.59915538e-01 -2.60300979e-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 8 8 8 8 8 8 7 7 7 7 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 -0.003735577 -0.000078910 -0.014643594 0.003586531 0.029807109 0.002521268 0.028327568 0.016732983 0.006295603 0.009138119 -0.014991851 0.022683921 0.052037491 0.037884618 0.008016086 -0.036684661 0.053920398 -0.002438017 -0.011767159 -0.004867871 0.001484144 0.003385518 -0.007806662 0.001487126 -0.023275162 -0.012013051 -0.002533099 0.011051400 -0.014815414 -0.003394846 0.007408071 0.011983831 0.001355393 -0.008926057 0.008033737 0.002074227 -0.009719839 0.001135915 -0.001087808 -0.010137466 0.001988544 -0.006475324 -0.001585395 -0.016042791 0.005913555 0.000729548 -0.004483208 -0.009985995 -0.003120844 -0.007746396 -0.005717194 -0.000419412 0.001372552 -0.001500674 -0.006918557 0.011872908 0.002221693 0.001731160 -0.009709095 -0.002624570 -0.043392827 -0.023491637 -0.005647444 0.025700529 -0.045511107 0.004638961 -0.000143351 -0.005257181 -0.005214746 -0.001606184 -0.006756011 0.013795325 -0.006369409 0.004276698 -0.012322411 0.001810945 -0.003008200 0.010039652 -0.001561478 0.000719159 -0.005573976 0.012107891 0.004990918 -0.003498799 0.003695787 -0.008350542 -0.003791133 -0.005995169 -0.002308030 0.003032999 -0.008614887 0.003731463 -0.000928664 0.004679102 0.000112292 0.001830424 0.016089058 -0.004647989 0.001795874 0.004276766 0.009303192 -0.001670550 -0.001982977 -0.001151712 0.005641144 -0.001612650 0.000145349 -0.005462663 0.001607410 -0.002149109 0.005075857 0.000206166 -0.002824899 -0.005391743 0.053920398 0.013603019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1169.07829821983 -1169.07831609687 -0.000017877042 -1169.07831529588 0.000000800994 -1169.07831646149 -0.000001165610 -1169.07831648144 -0.000000019952 -1169.07831652688 -0.000000045447 -1169.07831652818 -0.000000001294 -1169.07831652831 -0.000000000126 -1169.07831652835 -0.000000000049 -1169.07831653 9 1.164064648829e+03 -6.590066546690e+03 2.330690651483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801206 -18.773979 -18.771921 -18.768496 -18.760857 -18.750282 -14.099774 -14.072555 -14.071659 -14.046538 -14.038565 -14.027725 -10.037101 -10.031096 -10.019571 -9.991317 -9.986937 -9.977490 -9.970468 -9.970027 -9.965456 -9.948765 -1.000176 -0.988378 -0.979988 -0.968109 -0.952843 -0.931330 -0.918211 -0.917229 -0.910342 -0.851920 -0.776224 -0.768402 -0.726619 -0.715493 -0.701908 -0.640135 -0.623495 -0.598214 -0.579968 -0.568274 -0.556778 -0.548759 -0.534151 -0.507089 -0.503029 -0.491005 -0.480985 -0.477068 -0.466563 -0.461859 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0.545798 0.555428 0.565239 0.572864 0.576926 0.594572 0.619471 0.624678 0.639265 0.659864 0.665361 0.675605 0.680305 0.687666 0.723160 0.736243 0.754876 0.756274 0.783230 0.798374 0.806647 0.822591 0.828080 0.844813 0.848921 0.861961 0.863347 0.868460 0.898991 0.903676 0.911058 0.914545 0.923593 0.932917 0.947566 0.954121 0.969722 0.981791 0.987238 1.001927 1.026375 1.036567 1.056317 1.062010 1.071134 1.092408 1.108619 1.110786 1.119502 1.121547 1.134879 1.157405 1.167951 1.201200 1.230339 1.250027 1.261290 1.279505 1.313070 1.373961 1.385816 1.404174 1.426252 1.464402 1.540933 1.634413 1.679495 1.701226 1.715968 1.783748 1.830778 22.283016 22.411866 22.451674 22.521877 22.541361 22.552063 22.589728 22.595137 22.635897 22.690859 31.383995 31.385625 31.441974 31.464297 31.478444 31.549413 41.485506 41.500410 41.532775 41.541360 41.549859 41.555132 29.117035 29.117523 29.118085 29.117778 29.118209 29.118954 22.043855 22.046324 22.044653 22.049458 22.050335 22.046147 15.956137 15.956762 15.958733 15.954459 15.954562 15.958282 15.957765 15.952506 15.957081 15.958825 2.046767 2.309678 2.263191 2.056357 2.453246 2.564202 2.397556 2.440571 2.430161 2.103175 1.949406 1.973787 1.855221 1.933019 1.845355 1.778766 1.805967 1.742379 1.684640 1.558516 1.600634 1.533129 1.641285 1.514850 1.519686 1.648716 1.352294 1.611004 1.679870 1.531385 1.595136 1.599788 1.491260 1.669524 1.617296 1.518627 2.005641 1.686769 1.504327 1.655540 1.898802 1.610591 1.895334 1.575499 1.990088 2.036279 2.073149 1.908593 2.091147 2.035166 2.015864 1.981845 2.418946 2.083705 1.809328 2.334983 2.244032 2.248146 1.849380 2.254845 1.954413 2.035030 1.973387 2.139442 2.145814 1.826824 1.742692 1.812952 2.115675 2.140921 2.068761 1.715947 1.601669 1.659606 1.877704 1.578315 1.835104 2.001123 1.901355 1.925339 1.535352 1.671904 1.513158 1.780499 1.872987 2.098613 1.983599 1.690444 2.049233 1.974750 1.872241 1.853168 1.856615 1.927150 1.750448 1.997748 2.065595 2.073158 1.792073 1.947503 1.549563 1.572784 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57.408476 57.396976 57.392450 57.386988 57.375347 57.392741 80.085682 80.092033 80.056868 80.061355 80.066819 80.069890 105.852702 105.849588 105.844096 105.842587 105.842636 105.843920 1.164064648829D+03 PT16425.400S Sat Mar 3 08:31:40 2018 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 O O O O O O N N N N 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 -0.274282 -0.495177 -0.442522 -0.421480 -0.317421 -0.296216 -0.206707 -0.115908 -0.397018 -0.376537 -0.491094 -0.490414 -0.139727 -0.091982 -0.180330 -0.088995 -0.356825 0.181845 -0.166754 -0.054083 0.168177 0.183741 0.259364 0.290541 0.293401 0.254927 0.219646 0.200709 0.398089 0.376013 0.256166 0.356607 0.408908 0.360537 0.295509 0.296595 0.301421 0.301277 0.00000 -18.75028 -14.09977 -14.07256 -14.07166 -14.04654 -14.03857 -14.02773 -10.03710 -10.03110 -10.01957 -9.99132 -9.98694 -9.97749 -9.97047 -9.97003 -9.96546 -9.94877 -1.00018 -0.98838 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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 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0.81394 0.75223 0.45320 0.90558 0.84362 0.86496 -0.00797 0.00768 0.24292 1.17438 0.81409 0.77834 0.20692 0.83794 0.88920 0.80531 -0.01092 0.08896 0.16627 1.17449 0.81394 0.78900 0.22323 0.90584 0.84249 0.75254 0.13615 -0.01370 0.16299 0.51570 0.23688 0.50852 0.20632 0.51627 0.23388 0.51142 0.25008 0.51460 0.25646 0.51350 0.30348 0.44512 0.15359 0.46102 0.14544 0.50563 0.19064 0.47270 0.15571 0.44127 0.16117 0.47672 0.15116 0.48424 0.19030 0.49681 0.20162 0.49656 0.19557 0.49526 0.19407 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 O O O O O O N N N N 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 -0.302738 -0.508536 -0.473760 -0.445649 -0.431027 -0.348889 -0.219152 -0.124481 -0.360765 -0.360289 -0.486364 -0.501574 -0.139001 -0.059667 -0.158035 -0.039741 -0.344019 0.198847 -0.225554 -0.050427 0.249515 0.213014 0.247427 0.285161 0.249847 0.238495 0.228946 0.183017 0.401282 0.393545 0.303734 0.371586 0.397564 0.372113 0.325460 0.301567 0.307870 0.310675 0.00000 -2.18918054e+00 5.78705385e-01 -1.30761094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5643 1.4709 -0.3324 5.7651 -150.0176 -125.1100 -130.0301 -1.6295 0.5427 -8.8373 -14.9651 9.9426 5.0225 -1.6295 0.5427 -8.8373 -332.5628 79.8984 -65.0949 -26.6331 80.7291 -6.3527 -30.5268 -5.3928 -39.8776 10.7827 -9123.7714 -1990.1312 -419.1511 499.8508 178.6782 -47.2517 -155.1635 121.0553 -108.9878 -1863.8327 -1404.3685 -466.7551 -160.1008 130.7207 84.0568 0 -1169.0783165 7.472E-9 2.257E-5 -11.126157,7.3920591,3.7340979,-1.2114937,0.4034661,-6.5702891 C01 [X(C10H16N6O6)] -2.1891805 0.5787054 -0.1307611 @ 0.000021273 -0.000032010 0.000039952 0.000022657 0.000032643 -0.000000176 0.000011169 -0.000047478 0.000004320 0.000032792 0.000027188 0.000052830 -0.000015480 0.000008106 -0.000013084 0.000008867 0.000018830 0.000002172 0.000022320 0.000029461 -0.000024775 0.000011375 0.000008659 0.000032923 -0.000035017 -0.000009596 0.000000951 -0.000022112 0.000000578 -0.000025792 0.000034598 0.000036772 -0.000029933 0.000002240 0.000017702 0.000007116 -0.000063312 -0.000066510 -0.000027466 0.000017817 -0.000012234 -0.000024771 0.000012770 -0.000020781 0.000002158 -0.000046477 0.000008779 0.000004158 -0.000078313 -0.000018906 -0.000019581 -0.000011311 0.000020425 0.000016372 -0.000004088 -0.000022961 -0.000000152 -0.000012231 -0.000012092 -0.000037520 0.000047340 -0.000016867 0.000033828 -0.000000116 -0.000010026 0.000017037 0.000015239 0.000006006 0.000011230 -0.000003365 0.000004469 0.000003850 -0.000011191 0.000005826 0.000006287 0.000014167 0.000015938 0.000006737 -0.000020296 0.000004336 -0.000017966 0.000003367 0.000009920 -0.000007523 -0.000007563 0.000005784 0.000007033 -0.000002834 0.000040720 -0.000007433 0.000005262 0.000005466 -0.000010370 0.000039926 -0.000004765 -0.000030914 -0.000005303 -0.000005902 -0.000013870 0.000010903 0.000001802 0.000001445 0.000004102 0.000000932 0.000031145 -0.000000992 -0.000024731 0.000012663 -0.000001447 -0.000002098 -0.000001177 0.000003263 -0.000003386 -0.000001702 300.1435999999998 AuxInfo=1/0/N:17,19,16,20,18,15,13,22,21,14,12,11,8,10,9,7,4,3,2,6,5,1/CRV:2.3,4.3,5.3,8.3,9.3,13.2,20.1,21.1/rA:38OOOOO1O1NN2NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s2;s1s7s13;s3s13;s1s15;s4s16;s7;s7s8;s8s18;s5s9s18;s6s10s20;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000266933 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H16N6O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1435999999998 0 1 AuxInfo=1/0/N:17,19,16,20,18,15,13,22,21,14,12,11,8,10,9,7,4,3,2,6,5,1/CRV:2.3,4.3,5.3,8.3,9.3,13.2,20.1,21.1/rA:38OOOOO1O1NN2NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s2;s1s7s13;s3s13;s1s15;s4s16;s7;s7s8;s8s18;s5s9s18;s6s10s20;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25328.inp" -scrdir="/scratch/" chk=000266933-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 000266933 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 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 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 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| 0.000369 0.000068 0.192637 0.028169 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.303200e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1926.2329218644 252 592 252 83 83 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 38 38 38 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 0 300.1435999999998 AuxInfo=1/0/N:17,19,16,20,18,15,13,22,21,14,12,11,8,10,9,7,4,3,2,6,5,1/CRV:2.3,4.3,5.3,8.3,9.3,13.2,20.1,21.1/rA:38OOOOO1O1NN2NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s2;s1s7s13;s3s13;s1s15;s4s16;s7;s7s8;s8s18;s5s9s18;s6s10s20;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.480827 0.000000 3.682411 2.598028 0.000000 3.765298 4.997287 3.006359 0.000000 4.305190 2.632434 5.135980 7.144325 0.000000 6.786018 6.838078 8.828016 10.368888 4.618056 0.000000 2.365648 3.581373 4.911966 5.960093 2.958762 4.438200 0.000000 4.053321 5.746251 6.836379 7.557366 4.739593 3.683390 2.259602 0.000000 5.805731 4.844075 7.216378 9.109831 2.309281 2.614678 3.719459 4.417984 0.000000 6.679674 7.701993 9.172556 10.221341 6.000674 2.325258 4.552992 2.710981 4.557711 0.000000 6.787388 5.161626 7.681734 9.824064 2.692696 3.677448 4.905562 5.809148 1.407597 5.821432 0.000000 8.089602 8.991528 10.538450 11.636048 7.131121 2.828638 5.942397 4.113696 5.393424 1.416449 6.502268 0.000000 2.447219 1.449646 2.510836 4.499288 2.961064 6.334472 2.562905 4.609430 4.824885 6.793129 5.499712 8.145054 0.000000 1.470600 2.491772 3.679316 4.762719 2.853522 5.716278 1.476019 3.673241 4.435470 6.025344 5.351947 7.408259 1.571944 0.000000 2.379848 2.407029 1.453291 3.057332 4.469214 7.708489 3.593855 5.436738 6.358732 7.864412 7.049904 9.252909 1.555045 2.459102 0.000000 1.488900 3.189515 2.500124 2.434395 4.871684 7.994083 3.589708 5.405166 6.728800 8.011607 7.523196 9.425538 2.434328 2.336966 1.551712 0.000000 2.497267 4.629975 3.223436 1.466756 6.380053 9.183288 4.754859 6.203183 8.146258 8.896923 9.007734 10.308962 3.817139 3.717335 2.577083 1.528662 0.000000 3.727183 4.047431 5.863806 7.267639 2.457114 3.135262 1.408761 2.321138 2.413927 3.769199 3.712395 5.056261 3.361411 2.581484 4.684019 4.871502 6.124792 0.000000 2.726334 4.799558 5.656955 6.227967 4.310995 4.640178 1.391567 1.343162 4.668038 4.032476 5.978283 5.443206 3.572200 2.543284 4.226692 4.076094 4.873984 2.266760 0.000000 4.512628 5.375804 6.948330 8.117374 3.820149 2.450385 2.232929 1.403647 3.070885 2.391092 4.468659 3.739467 4.505726 3.678732 5.664408 5.798694 6.857148 1.420713 2.190296 0.000000 4.484042 3.651854 5.943134 7.749825 1.303985 3.340506 2.529598 3.782858 1.361150 4.733394 2.380238 5.835340 3.517596 3.085384 5.033573 5.368302 6.792322 1.481150 3.681159 2.667678 0.000000 5.987108 6.586910 8.301281 9.586676 4.695802 1.291424 3.692113 2.478553 3.190619 1.372401 4.482487 2.454918 5.836610 5.107054 7.064946 7.268579 8.328703 2.634635 3.582956 1.477157 3.407779 0.000000 3.164470 2.121269 3.127182 5.275337 3.054778 5.828760 2.596236 4.289976 4.540361 6.250144 5.253376 7.558386 1.106472 2.221587 2.233231 3.337258 4.562802 3.132754 3.469784 4.117667 3.356424 5.335267 0.000000 2.127257 2.471903 4.103858 5.184327 2.456955 5.825766 2.112551 4.295508 4.215214 6.437255 4.980060 7.766035 2.196693 1.105578 3.145184 2.821662 4.260802 2.823953 3.306215 4.068436 2.920248 5.396985 2.971885 0.000000 2.784095 3.301334 2.070141 3.249982 5.140501 7.830933 3.831492 5.302495 6.790727 7.723777 7.580753 9.098877 2.205340 3.039531 1.104294 2.188151 2.700526 4.948157 4.151867 5.708667 5.507788 7.076209 2.413247 3.937489 0.000000 2.135655 3.055709 2.647195 2.636000 4.803687 8.369048 4.092602 6.093137 6.832428 8.620571 7.482613 10.019011 2.805174 2.677836 2.183576 1.110453 2.170566 5.243862 4.795075 6.320507 5.494898 7.765742 3.866436 2.719934 3.084761 0.000000 2.769615 5.351179 4.210784 2.066996 6.857519 9.501303 5.107838 6.429829 8.544749 9.134243 9.450787 10.531607 4.582996 4.146213 3.535429 2.187997 1.102288 6.489083 5.121665 7.154724 7.212131 8.616919 5.384679 4.540219 3.729305 2.545698 0.000000 2.771851 5.075952 3.598653 2.140564 6.715856 9.072465 4.756126 5.883547 8.298955 8.557342 9.251624 9.951710 4.023802 3.984273 2.786223 2.175020 1.111427 6.137208 4.618723 6.687550 6.972352 8.124443 4.532524 4.746184 2.453964 3.093436 1.800850 0.000000 3.862072 1.011193 3.606356 5.899668 1.696103 6.119787 3.405089 5.520078 3.948782 7.223642 4.179221 8.452413 1.972137 2.596612 3.267403 3.900427 5.403643 3.536142 4.744031 4.924308 2.845037 6.016733 2.390780 2.340328 4.092719 3.734987 6.031203 5.833260 0.000000 3.964569 1.951385 1.001004 3.748065 4.582758 8.613647 4.929520 7.003038 6.766803 9.209824 7.080411 10.548489 2.426123 3.650533 1.977558 2.930119 3.929262 5.710987 5.879804 6.921277 5.546597 8.222852 3.108034 3.846880 2.814582 2.778270 4.813119 4.429745 2.939284 0.000000 2.415440 5.139190 5.510546 5.598756 5.112778 5.693790 2.169672 2.171897 5.709700 4.860239 6.989274 6.241979 3.814090 2.825452 4.058772 3.696679 4.185238 3.297614 1.084142 3.248508 4.647276 4.585992 3.850520 3.674834 3.856915 4.535934 4.356743 3.814505 5.274294 5.893124 0.000000 3.904589 4.420268 2.154286 0.997779 6.766710 10.192088 5.881657 7.599787 8.804263 10.189879 9.426702 11.598555 4.053289 4.633249 2.569804 2.456089 2.024935 7.104478 6.294110 8.036187 7.459656 9.482833 4.781989 5.068394 2.817242 2.628871 2.875945 2.565230 5.384507 2.937416 5.790143 0.000000 6.266050 5.707688 7.945977 9.721626 3.277143 1.574252 4.002626 4.115404 1.069865 3.690708 2.147219 4.391770 5.485396 4.994977 6.976907 7.322194 8.661576 2.596017 4.669361 2.712279 2.117485 2.372834 5.086154 4.909860 7.282392 7.537100 9.030010 8.707941 4.875883 7.586111 5.749937 9.463279 0.000000 6.295496 7.732028 8.950766 9.747525 6.308696 3.230292 4.388444 2.246023 5.181356 1.025598 6.517337 2.103374 6.678571 5.852430 7.584098 7.644365 8.384199 3.916066 3.578862 2.501434 5.109859 2.066605 6.175227 6.376288 7.354482 8.334749 8.580106 7.966646 7.371569 9.093002 4.242030 9.785106 4.434183 0.000000 6.477131 4.464384 7.035479 9.261377 2.191161 4.536236 4.871723 6.146651 2.003749 6.546021 1.029748 7.348893 5.033431 5.027995 6.548722 7.044652 8.560850 3.889491 6.091803 4.902817 2.418209 5.180759 4.915823 4.557197 7.182499 6.897014 9.030825 8.894168 3.463203 6.351019 7.028888 8.819653 2.967605 7.147589 0.000000 7.522731 6.048851 8.600762 10.646339 3.523372 3.868005 5.634815 6.383047 2.031809 6.122890 1.024917 6.645792 6.413522 6.126917 7.955594 8.320595 9.802207 4.400675 6.648422 5.016072 3.157846 4.835148 6.224366 5.659257 8.516068 8.225009 10.172384 10.079835 5.048974 7.978063 7.672922 10.289787 2.484989 6.891784 1.736350 0.000000 8.575679 9.189792 10.732994 12.023064 7.361191 3.027406 6.370827 4.645662 5.564526 2.027790 6.562019 1.029827 8.374356 7.813916 9.507314 9.836537 10.747200 5.423934 5.944317 4.181924 6.089776 2.862530 7.676801 8.217569 9.305557 10.455985 11.060378 10.351527 8.646919 10.731525 6.765621 11.912890 4.550369 2.731474 7.434051 6.741829 0.000000 8.427145 9.229652 10.954456 12.076580 7.159723 2.685334 6.245623 4.600236 5.251915 2.020800 6.271950 1.029544 8.498073 7.679593 9.686802 9.791658 10.747756 5.245785 5.885996 4.039212 5.857254 2.667705 7.986137 7.897372 9.638347 10.291169 10.920676 10.481602 8.606548 10.888965 6.737796 12.047035 4.218382 2.812156 7.170113 6.260683 1.695505 0.000000 C10H16N6O6 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 0 300.1435999999998 AuxInfo=1/0/N:17,19,16,20,18,15,13,22,21,14,12,11,8,10,9,7,4,3,2,6,5,1/CRV:2.3,4.3,5.3,8.3,9.3,13.2,20.1,21.1/rA:38OOOOO1O1NN2NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s2;s1s7s13;s3s13;s1s15;s4s16;s7;s7s8;s8s18;s5s9s18;s6s10s20;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5197816 0.1462106 0.1194036 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 11357 LenP2D= 36024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.19D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1168.72323209038 -1168.68496020766 0.038271882726 -1168.86080054746 -0.175840339808 -1166.50416623111 2.356634316351 -1168.92674044221 -2.422574211094 -1168.92626767644 0.000472765764 -1169.04072593910 -0.114458262658 -1169.07657634355 -0.035850404455 -1169.07731137351 -0.000735029959 -1169.07797149636 -0.000660122851 -1169.07800519215 -0.000033695789 -1169.07802267618 -0.000017484031 -1169.07834139502 -0.000318718835 -1169.07834031580 0.000001079215 -1169.07834324218 -0.000002926379 -1169.07834368326 -0.000000441075 -1169.07834414593 -0.000000462675 -1169.07834418025 -0.000000034320 -1169.07834418314 -0.000000002884 -1169.07834418329 -0.000000000154 -1169.07834418332 -0.000000000030 -1169.07834418 21 1.164064558254e+03 -6.590066502681e+03 2.330690678379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 5.61D+02 1.55D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.35D+02 2.05D+00. 114 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.10D+00 1.07D-01. 114 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 7.78D-04 2.23D-03. 94 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.58D-07 3.31D-05. 14 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.50D-11 2.71D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.29D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 566 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.417 -3.820 208.128 -5.190 -5.430 97.629 418.839 -18.510 436.139 -13.747 -15.691 158.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4963.900S Sat Mar 3 08:52:35 2018 -18.80121 -18.77398 -18.77194 -18.76851 -18.76086 -18.75028 -14.09977 -14.07255 -14.07166 -14.04654 -14.03856 -14.02772 -10.03709 -10.03110 -10.01957 -9.99131 -9.98693 -9.97750 -9.97047 -9.97002 -9.96545 -9.94876 -1.00017 -0.98838 -0.97999 -0.96811 -0.95285 -0.93134 -0.91821 -0.91723 -0.91034 -0.85192 -0.77622 -0.76840 -0.72662 -0.71550 -0.70191 -0.64013 -0.62349 -0.59821 -0.57997 -0.56827 -0.55678 -0.54876 -0.53415 -0.50709 -0.50303 -0.49100 -0.48098 -0.47707 -0.46656 -0.46186 -0.45505 -0.44855 -0.44116 -0.43325 -0.42309 -0.41480 -0.40536 -0.40020 -0.39008 -0.38523 -0.37645 -0.37417 -0.35873 -0.34726 -0.32986 -0.31062 -0.30726 -0.29978 -0.27975 -0.27314 -0.27026 -0.25950 -0.25828 -0.25156 -0.24958 -0.24309 -0.23365 -0.22597 -0.22413 -0.21390 -0.19296 -0.10678 -0.05868 -0.01703 -0.00250 0.03238 0.03578 0.04311 0.04928 0.05869 0.07093 0.08122 0.08608 0.08879 0.10115 0.10835 0.10867 0.11139 0.11960 0.12633 0.12765 0.12928 0.13456 0.13740 0.14355 0.15436 0.16293 0.16430 0.17246 0.17682 0.18268 0.18898 0.20074 0.21048 0.21657 0.22248 0.22762 0.23249 0.24140 0.25248 0.25878 0.26757 0.27946 0.29514 0.29655 0.29864 0.30595 0.31641 0.32184 0.32758 0.33774 0.34420 0.35127 0.36100 0.36762 0.36791 0.37950 0.38681 0.39059 0.39850 0.40678 0.41190 0.41478 0.42063 0.42712 0.43409 0.44314 0.45038 0.46169 0.47175 0.47827 0.48043 0.49172 0.50248 0.51059 0.51673 0.52735 0.54578 0.55545 0.56524 0.57287 0.57692 0.59456 0.61948 0.62469 0.63927 0.65986 0.66537 0.67561 0.68033 0.68770 0.72315 0.73624 0.75487 0.75629 0.78324 0.79836 0.80665 0.82259 0.82808 0.84481 0.84891 0.86195 0.86334 0.86845 0.89899 0.90368 0.91104 0.91455 0.92360 0.93291 0.94756 0.95412 0.96972 0.98180 0.98724 1.00193 1.02638 1.03657 1.05633 1.06202 1.07114 1.09241 1.10863 1.11077 1.11951 1.12155 1.13489 1.15741 1.16796 1.20120 1.23033 1.25005 1.26129 1.27953 1.31309 1.37398 1.38582 1.40420 1.42626 1.46442 1.54093 1.63441 1.67949 1.70122 1.71597 1.78374 1.83076 22.28302 22.41186 22.45168 22.52188 22.54136 22.55206 22.58973 22.59514 22.63589 22.69086 31.38400 31.38563 31.44198 31.46430 31.47845 31.54941 41.48551 41.50040 41.53278 41.54136 41.54986 41.55512 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 O O O O O O N N N N 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 -0.302708 -0.508503 -0.473749 -0.445664 -0.431063 -0.348950 -0.219207 -0.124480 -0.360780 -0.360285 -0.486384 -0.501559 -0.139243 -0.059641 -0.157967 -0.039600 -0.344055 0.198951 -0.225618 -0.050500 0.249633 0.213070 0.247499 0.285125 0.249830 0.238427 0.228940 0.183027 0.401288 0.393561 0.303790 0.371591 0.397548 0.372115 0.325462 0.301569 0.307857 0.310673 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O N N N N N N C C C C C C C C C C -0.302708 -0.107215 -0.080188 -0.074073 -0.431063 -0.348950 -0.219207 -0.124480 0.036767 0.011830 0.140646 0.116971 0.108257 0.225484 0.091863 0.198827 0.067912 0.198951 0.078172 -0.050500 0.249633 0.213070 0.00000 -2.21080066e+00 4.26392954e-01 -2.73071373e-01 2.53417439e+02 -3.82027102e+00 2.08128392e+02 -5.19007578e+00 -5.43028091e+00 9.76291738e+01 -20.2835 -0.0010 -0.0007 0.0007 2.0664 5.6507 9.4428 30.0596 41.6829 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 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 -17.9362 29.9009 41.6611 54.9778 73.9086 85.7864 100.1837 105.4676 133.9156 145.4837 157.6097 169.2603 191.4512 203.3455 223.3010 242.2412 266.4377 290.8482 294.4843 309.5635 323.6494 338.8307 345.6789 352.6423 374.9854 396.1257 415.7030 451.9954 467.8373 507.9136 558.3848 570.1190 594.5779 613.5934 637.1390 644.9878 691.3683 700.5973 725.4552 730.3347 749.4595 765.1317 776.9209 802.0515 828.8925 833.4105 846.1545 864.1300 931.1648 962.0827 970.2169 977.3772 992.8654 1001.4016 1023.9297 1039.8417 1055.9167 1066.6128 1090.7753 1132.2909 1139.6981 1157.0339 1160.4627 1191.4004 1209.3057 1235.0494 1239.1132 1259.5883 1265.1558 1272.1149 1278.2884 1280.8922 1286.7443 1288.4463 1301.4743 1326.8111 1340.3853 1359.7008 1362.2456 1375.6489 1389.0660 1400.8111 1407.2059 1443.5969 1463.4746 1486.2769 1500.5702 1538.3524 1557.3106 1618.8836 1656.6458 1673.9155 2744.0177 2953.6293 2987.5243 3002.9511 3029.9105 3044.9407 3079.6147 3215.5318 3279.3314 3397.6080 3409.1933 3413.2473 3447.1889 3500.9142 3519.1996 3571.3204 1.4175 5.5921 5.0461 6.8166 5.7281 6.9533 4.9538 7.1503 5.4647 3.4874 4.7490 4.4130 4.5842 3.5807 5.2044 4.4337 1.6611 4.4913 4.9814 5.5365 4.2542 7.0144 5.3489 5.0702 4.0398 5.2519 5.0192 2.5813 1.3714 7.4840 4.4872 1.2885 7.1358 6.8560 5.5959 6.1148 6.8852 3.8711 1.5144 1.1140 1.6243 7.3600 1.1257 4.7538 2.4604 4.6780 1.4098 7.1749 2.8597 4.8341 5.8207 5.6412 5.6658 4.3512 1.0843 3.5342 4.3154 4.0562 2.4126 4.5570 2.4572 2.1595 1.3110 2.4528 1.2585 2.6239 1.4099 1.7942 1.2444 1.8794 1.2465 1.1730 1.2683 1.7755 1.7200 1.3205 2.6062 1.9294 1.4435 2.8209 1.4072 1.5193 1.3204 3.6462 3.4615 1.0954 3.4877 4.7771 4.2852 1.3537 1.4296 1.0641 1.1168 1.0699 1.0832 1.0868 1.0857 1.0876 1.0955 1.0655 1.0994 1.0430 1.0644 1.0434 1.0675 1.0798 1.0989 1.1004 0.0003 0.0029 0.0052 0.0121 0.0184 0.0301 0.0293 0.0469 0.0577 0.0435 0.0695 0.0745 0.0990 0.0872 0.1529 0.1533 0.0695 0.2238 0.2545 0.3126 0.2626 0.4745 0.3766 0.3715 0.3347 0.4856 0.5110 0.3107 0.1769 1.1375 0.8243 0.2468 1.4863 1.5208 1.3384 1.4988 1.9390 1.1195 0.4696 0.3501 0.5375 2.5386 0.4003 1.8018 0.9960 1.9144 0.5947 3.1566 1.4609 2.6362 3.2282 3.1750 3.2907 2.5708 0.6698 2.2515 2.8349 2.7188 1.6912 3.4422 1.8805 1.7033 1.0402 2.0513 1.0844 2.3581 1.2754 1.6772 1.1736 1.7920 1.2001 1.1339 1.2373 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