Gaussian 09 GINC-KIMIK2025 CBGUSER 000266216 EM64L-G09RevD.01 4-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 230.1579999999999 0 1 AuxInfo=1/0/N:9,8,10,18,7,16,15,14,13,6,12,11,17,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s6;s7;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4810.inp" -scrdir="/scratch/" chk=000266216.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 000266216 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 18 17 18 17 4 6 10 5 11 7 8 19 9 20 21 22 23 24 25 26 27 28 29 30 12 13 14 17 15 31 16 32 16 33 34 35 36 37 1.3874 1.4506 1.2098 1.3309 1.5062 1.4891 1.2774 1.4309 1.5431 1.5317 1.1273 1.5231 1.109 1.1065 1.0969 1.0949 1.098 1.1032 1.0943 1.0973 1.1022 1.1056 1.1038 1.4123 1.4142 1.4089 1.478 1.3893 1.0903 1.3905 1.0934 1.4044 1.0907 1.0877 1.0943 1.0943 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 6 3 4 3 3 3 7 7 8 6 6 6 9 9 20 6 6 6 22 22 23 7 7 7 25 25 26 3 3 3 28 28 29 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 2 1 1 1 35 35 36 1 3 3 3 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 6 10 10 5 11 7 8 19 8 19 19 9 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 14 17 17 15 31 31 16 32 32 16 33 33 15 34 34 2 12 12 35 36 37 36 37 37 116.3966 125.0005 112.3963 118.1196 118.7588 117.4878 111.9595 108.8931 107.1542 111.3363 108.7611 108.596 112.3961 108.4678 110.6575 109.5351 110.0391 105.4955 110.4998 112.7459 111.3249 107.3131 107.1076 107.5917 112.4154 111.5371 111.9697 107.0446 105.8092 107.7191 108.9048 111.1322 111.5459 107.9456 109.3743 107.8581 124.3746 115.7189 119.6235 119.3013 122.203 118.4863 120.0491 119.1106 120.8394 120.7067 118.8917 120.401 120.5036 119.8637 119.6324 119.8103 120.252 119.9376 120.2868 108.7259 130.9596 109.6272 109.6276 102.6036 110.6167 112.0996 111.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 17 17 17 6 10 4 4 4 10 10 10 4 4 4 6 6 6 3 4 4 3 3 3 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 5 5 13 13 5 5 12 12 11 11 17 17 11 11 14 14 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 18 18 18 4 4 6 6 6 6 6 6 10 10 10 10 10 10 5 11 11 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 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 2 12 35 36 37 5 5 7 8 19 7 8 19 28 29 30 28 29 30 11 12 13 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 17 14 17 15 31 15 31 16 32 16 32 1 2 1 2 16 33 16 33 15 34 15 34 14 34 14 34 0.0827 -178.204 61.4453 -60.1607 -179.2782 14.2228 169.8485 93.3851 -143.0669 -25.7839 -60.9802 62.5678 179.8508 142.3813 23.5958 -96.8072 -60.157 -178.9425 60.6545 176.9765 55.9523 -130.2044 -66.5694 172.1703 56.897 171.2682 50.008 -65.2653 51.648 -69.6122 175.1144 168.1133 -71.8036 49.2255 -67.9683 52.1148 173.1439 51.7499 171.833 -67.1378 64.2842 -175.4732 -54.6744 -175.0683 -54.8258 65.973 -59.527 60.7156 -178.4856 174.3931 -4.4765 0.7747 -178.0949 -174.3761 5.2899 -0.2204 179.4455 -0.7854 178.9646 178.1263 -2.1236 -143.5361 38.4231 37.5855 -140.4554 -0.3398 179.881 -179.9999 0.2209 0.2321 -179.8475 -179.5142 0.4062 0.337 -179.5837 -179.8833 0.196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9698 LenP2D= 31162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.78D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00135 0.00287 0.00325 0.00377 0.00787 0.01021 0.01091 0.01339 0.01767 0.01862 0.01878 0.02034 0.02074 0.02092 0.02136 0.02150 0.02174 0.03203 0.03382 0.03735 0.03984 0.04688 0.04864 0.05323 0.05411 0.05568 0.05696 0.05811 0.06002 0.07158 0.07582 0.08586 0.10150 0.10637 0.12366 0.13493 0.15521 0.15756 0.15896 0.15970 0.15988 0.15996 0.15999 0.16000 0.16004 0.16012 0.16027 0.16053 0.16078 0.16206 0.16479 0.16944 0.17975 0.20538 0.22010 0.22345 0.22846 0.23970 0.24479 0.24844 0.25104 0.25508 0.25785 0.27388 0.27937 0.29158 0.29554 0.30489 0.31343 0.32243 0.32783 0.33027 0.33231 0.33239 0.33304 0.33442 0.33776 0.33928 0.34031 0.34075 0.34221 0.34285 0.34300 0.34317 0.34426 0.34451 0.34752 0.34808 0.35111 0.35316 0.39406 0.39683 0.40369 0.41119 0.41735 0.43866 0.45102 0.46185 0.47850 0.49244 0.61397 0.72236 0.90443 1.02124 RFO step: Lambda=-3.39171337D-08. 1 2 3 0.00221240 0.00000199 0.00000000 0.00000097 0.00000002 0.00000002 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 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 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 2.66172 2.79531 2.37338 2.56577 2.82540 2.77089 2.49015 2.68211 2.93449 2.92008 2.08874 2.91645 2.09436 2.09683 2.08782 2.09010 2.08687 2.08692 2.08904 2.08890 2.08923 2.07859 2.08897 2.71536 2.68684 2.68607 2.82321 2.65789 2.06882 2.66177 2.06721 2.67741 2.07063 2.06912 2.08540 2.08519 2.07751 2.00888 2.16886 1.99832 2.11544 2.01487 1.97546 1.93928 1.93215 1.81952 1.96056 1.89805 1.90849 1.98189 1.86906 1.91333 1.91810 1.92695 1.84897 1.91105 1.95365 1.93901 1.87688 1.88649 1.89454 1.95612 1.93295 1.93471 1.88956 1.86405 1.88345 1.94382 1.87662 1.93731 1.90629 1.89657 1.90265 2.18896 2.01769 2.07640 2.07432 2.14581 2.05701 2.11475 2.05234 2.11579 2.11962 2.06472 2.09862 2.09424 2.09081 2.09810 2.08492 2.09504 2.10306 2.11877 1.93242 2.22922 1.92970 1.92586 1.82865 1.89976 1.94050 1.93900 0.00536 -3.06212 1.06336 -1.03926 -3.12767 0.06712 -3.11066 1.97093 -2.12104 -0.07065 -1.13216 1.05904 3.10944 2.08703 -0.00082 -2.08044 -1.08953 3.10582 1.02619 -3.02261 0.60090 -2.55853 -1.07130 3.09134 1.09301 3.03663 0.91608 -1.08225 0.92167 -1.19888 3.08598 3.01426 -1.18927 0.93184 -1.08973 0.98992 3.11103 1.01923 3.09887 -1.06320 0.98892 3.10109 -1.09200 3.08184 -1.08917 1.00092 -1.16797 0.94420 3.03429 -3.08831 0.17390 0.07167 -2.94931 3.10446 -0.01088 -0.05375 3.11410 -0.04117 3.12326 2.98597 -0.13279 -2.61262 0.60897 0.64846 -2.41313 0.00321 -3.13007 3.11759 -0.01569 -0.00930 -3.13077 3.10902 -0.01245 0.02873 -3.13308 -3.12121 0.00016 -0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00006 -0.00001 0.00002 -0.00002 -0.00002 0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 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0.00025 -0.00033 -0.00039 -0.00046 -0.00038 -0.00043 -0.00050 -0.00037 -0.00043 -0.00049 0.00007 0.00005 0.00007 0.00005 -0.00005 -0.00002 -0.00005 -0.00002 -0.00005 -0.00001 -0.00004 0.00000 0.00003 0.00004 0.00002 0.00003 0.00001 -0.00006 -0.00003 -0.00010 0.00001 -0.00005 -0.00003 -0.00009 0.00001 0.00007 0.00008 0.00014 -0.00003 -0.00001 0.00003 0.00001 0.00008 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00002 -0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00005 0.00003 0.00014 0.00000 0.00002 0.00001 -0.00006 0.00000 -0.00007 0.00008 0.00003 -0.00006 -0.00002 0.00006 -0.00004 0.00003 0.00001 0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00002 -0.00007 -0.00004 -0.00001 0.00013 0.00002 -0.00001 0.00004 -0.00007 -0.00001 0.00004 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00002 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0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00007 0.00003 0.00001 -0.00005 0.00017 0.00004 0.00007 0.00000 -0.00005 -0.00001 -0.00013 0.00012 0.00008 -0.00010 -0.00003 0.00003 -0.00004 0.00005 -0.00002 0.00012 0.00002 -0.00003 -0.00003 -0.00006 0.00005 -0.00008 -0.00004 -0.00009 0.00020 -0.00003 -0.00001 0.00002 -0.00009 0.00001 0.00005 0.00003 0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00009 -0.00008 0.00014 0.00013 0.00013 0.00008 -0.00028 -0.00249 -0.00246 -0.00235 -0.00211 -0.00208 -0.00197 -0.00053 -0.00054 -0.00054 -0.00087 -0.00088 -0.00088 -0.00021 -0.00012 -0.00017 0.00014 0.00011 0.00012 0.00010 0.00008 0.00009 0.00004 0.00002 0.00003 0.00007 0.00009 0.00011 0.00015 0.00017 0.00019 0.00007 0.00009 0.00011 -0.00063 -0.00076 -0.00088 -0.00068 -0.00081 -0.00093 -0.00062 -0.00076 -0.00088 -0.00006 -0.00014 -0.00001 -0.00009 0.00003 0.00007 -0.00001 0.00002 0.00000 0.00005 0.00008 0.00013 0.00028 0.00029 0.00019 0.00020 0.00004 0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00005 -0.00005 -0.00003 -0.00004 2.66167 2.79528 2.37341 2.56572 2.82547 2.77092 2.49015 2.68210 2.93450 2.92001 2.08875 2.91642 2.09438 2.09683 2.08782 2.09010 2.08689 2.08695 2.08908 2.08890 2.08921 2.07861 2.08895 2.71537 2.68686 2.68605 2.82324 2.65789 2.06882 2.66177 2.06721 2.67741 2.07063 2.06912 2.08541 2.08520 2.07751 2.00881 2.16889 1.99832 2.11539 2.01504 1.97549 1.93935 1.93215 1.81947 1.96055 1.89793 1.90862 1.98198 1.86896 1.91331 1.91814 1.92691 1.84902 1.91103 1.95378 1.93903 1.87684 1.88646 1.89447 1.95617 1.93287 1.93467 1.88947 1.86425 1.88342 1.94381 1.87664 1.93723 1.90630 1.89662 1.90268 2.18902 2.01767 2.07636 2.07433 2.14581 2.05701 2.11478 2.05230 2.11580 2.11963 2.06470 2.09862 2.09423 2.09083 2.09810 2.08491 2.09504 2.10306 2.11876 1.93243 2.22922 1.92970 1.92586 1.82866 1.89977 1.94049 1.93900 0.00527 -3.06220 1.06350 -1.03914 -3.12754 0.06719 -3.11094 1.96844 -2.12351 -0.07299 -1.13427 1.05696 3.10748 2.08650 -0.00136 -2.08098 -1.09040 3.10493 1.02531 -3.02283 0.60078 -2.55870 -1.07116 3.09145 1.09313 3.03673 0.91616 -1.08217 0.92171 -1.19886 3.08601 3.01434 -1.18918 0.93195 -1.08958 0.99008 3.11121 1.01929 3.09896 -1.06310 0.98829 3.10033 -1.09288 3.08116 -1.08999 0.99999 -1.16860 0.94344 3.03341 -3.08837 0.17376 0.07166 -2.94940 3.10449 -0.01081 -0.05376 3.11412 -0.04117 3.12330 2.98604 -0.13267 -2.61234 0.60926 0.64866 -2.41293 0.00325 -3.13004 3.11759 -0.01570 -0.00927 -3.13074 3.10900 -0.01247 0.02869 -3.13313 -3.12125 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.008204 0.002213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.436411e-08 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 1 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 18 17 18 17 4 6 10 5 11 7 8 19 9 20 21 22 23 24 25 26 27 28 29 30 12 13 14 17 15 31 16 32 16 33 34 35 36 37 1.4085 1.4792 1.2559 1.3577 1.4951 1.4663 1.3177 1.4193 1.5529 1.5452 1.1053 1.5433 1.1083 1.1096 1.1048 1.106 1.1043 1.1044 1.1055 1.1054 1.1056 1.0999 1.1054 1.4369 1.4218 1.4214 1.494 1.4065 1.0948 1.4085 1.0939 1.4168 1.0957 1.0949 1.1035 1.1034 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 4 4 6 3 4 3 3 3 7 7 8 6 6 6 9 9 20 6 6 6 22 22 23 7 7 7 25 25 26 3 3 3 28 28 29 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 2 1 1 1 35 35 36 1 3 3 3 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 6 10 10 5 11 7 8 19 8 19 19 9 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 14 17 17 15 31 31 16 32 32 16 33 33 15 34 34 2 12 12 35 36 37 36 37 37 115.1002 124.2664 114.4951 121.2055 115.4434 113.1853 111.1127 110.7042 104.2508 112.3319 108.7505 109.3485 113.5541 107.0891 109.6258 109.8993 110.4062 105.9381 109.4951 111.9361 111.097 107.5371 108.0877 108.5489 112.0776 110.7497 110.8507 108.2638 106.8022 107.9138 111.3728 107.5226 110.9999 109.2223 108.6653 109.0141 125.4183 115.6053 118.9687 118.8495 122.9461 117.8578 121.1665 117.5902 121.2258 121.4453 118.2997 120.2421 119.9912 119.7947 120.2124 119.4569 120.0367 120.4962 121.3968 110.7196 127.7247 110.5638 110.3436 104.7742 108.8485 111.1825 111.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 17 17 17 6 10 4 4 4 10 10 10 4 4 4 6 6 6 3 4 4 3 3 3 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 5 5 13 13 5 5 12 12 11 11 17 17 11 11 14 14 11 11 31 31 12 12 32 32 13 13 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 17 17 18 18 18 4 4 6 6 6 6 6 6 10 10 10 10 10 10 5 11 11 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 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 2 12 35 36 37 5 5 7 8 19 7 8 19 28 29 30 28 29 30 11 12 13 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 17 14 17 15 31 15 31 16 32 16 32 1 2 1 2 16 33 16 33 15 34 15 34 14 34 14 0.307 -175.4464 60.9258 -59.5455 -179.202 3.8454 -178.2277 112.9262 -121.5269 -4.0478 -64.8681 60.6788 178.1579 119.5778 -0.0467 -119.2007 -62.4253 177.9502 58.7963 -173.183 34.429 -146.593 -61.3808 177.1208 62.6249 173.9859 52.4874 -62.0085 52.808 -68.6905 176.8136 172.7046 -68.1404 53.3903 -62.437 56.718 178.2487 58.3973 177.5523 -60.917 56.6608 177.6793 -62.5672 176.5765 -62.4051 57.3484 -66.92 54.0984 173.8519 -176.9472 9.9636 4.1063 -168.9829 177.8726 -0.6234 -3.0794 178.4247 -2.3587 178.9495 171.0833 -7.6086 -149.692 34.8916 37.1543 -138.2622 0.1837 -179.34 178.6248 -0.8988 -0.5327 -179.3798 178.134 -0.7131 1.6461 -179.5122 -178.8322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 230.1579999999999 AuxInfo=1/0/N:9,8,10,18,7,16,15,14,13,6,12,11,17,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s6;s7;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.254255 0.000000 5.175795 3.761043 0.000000 4.080345 2.965332 1.330911 0.000000 4.231929 3.077813 2.244736 1.277360 0.000000 6.265549 4.494067 1.506183 2.517839 2.826733 0.000000 6.398911 4.322175 2.527432 3.394716 3.678597 1.543077 0.000000 7.602686 5.947978 2.471606 3.669171 4.087911 1.531726 2.539135 0.000000 5.517752 3.295710 3.096457 3.398007 3.395016 2.547930 1.523122 3.895729 0.000000 5.370909 4.156549 1.489068 2.344959 3.535364 2.569054 3.115409 3.063138 3.807456 0.000000 3.583483 3.113647 3.546431 2.316526 1.430880 4.255852 5.000079 5.498552 4.440779 4.648372 0.000000 2.329369 2.447949 4.302764 3.017265 2.514725 5.155948 5.612772 6.507467 4.789121 5.114505 1.412279 0.000000 4.709376 4.486391 4.525743 3.421997 2.409069 5.062792 5.984093 6.122223 5.522637 5.736976 1.414193 2.443140 0.000000 2.723412 3.574106 5.674522 4.366545 3.776024 6.512661 6.979893 7.840099 6.075750 6.469283 2.434527 1.408854 2.800858 0.000000 4.899855 5.164991 5.830594 4.641755 3.694719 6.423625 7.261487 7.510613 6.646588 6.955412 2.428524 2.808075 1.389294 2.418117 0.000000 4.079654 4.800791 6.318876 5.028010 4.234802 7.053122 7.699787 8.276856 6.890361 7.274678 2.810344 2.432891 2.425530 1.390472 1.404392 0.000000 1.387407 1.209836 4.145769 3.041437 3.010106 5.068662 5.203454 6.478801 4.277846 4.622923 2.530558 1.477983 3.814774 2.481042 4.285079 3.767639 0.000000 1.450646 2.654738 5.732151 4.868415 5.244624 6.803318 6.683716 8.108660 5.797507 5.608744 4.855593 3.683450 6.079176 4.128941 6.339505 5.500356 2.412226 0.000000 6.327213 4.596500 2.130981 2.646655 2.420046 1.127332 2.184246 2.172180 2.727118 3.488348 3.778361 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0.75639 0.54175 0.91635 0.94637 0.75596 0.06732 0.13461 0.21082 1.17440 0.81413 0.75851 0.50756 0.92669 0.93370 0.75675 -0.00898 0.10729 0.23688 1.17436 0.81415 0.75330 0.51365 0.94145 0.91062 0.77925 0.15727 -0.02794 0.23573 1.17452 0.81378 0.80462 0.23616 0.82377 0.89791 0.76688 0.11308 0.09388 0.12341 1.17433 0.81432 0.75407 0.65593 0.97134 0.72069 0.95803 0.18925 0.07328 0.19170 0.50145 0.24354 0.51233 0.28936 0.51595 0.28933 0.51253 0.26103 0.51593 0.26929 0.51183 0.25311 0.50576 0.21497 0.51595 0.27800 0.51251 0.26988 0.51367 0.25336 0.50544 0.23669 0.51263 0.25295 0.51447 0.23496 0.51353 0.22771 0.51840 0.25063 0.51910 0.24680 0.51415 0.24930 0.51404 0.25051 0.51575 0.25376 -1.5156 -0.4154 1.3361 2.0627 -89.6184 -97.2250 -107.2414 -2.1934 -4.5268 -6.6703 8.4099 0.8033 -9.2131 -2.1934 -4.5268 -6.6703 48.6246 -7.2826 0.3830 45.5994 8.0762 -5.6704 2.6452 -8.7706 5.3067 -5.0993 -4257.6835 -1609.6718 -711.2338 94.7232 -18.3513 40.6188 79.3320 37.1433 145.7407 -979.0001 -868.6766 -397.9874 11.7315 21.7758 10.5481 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 0 230.1579999999999 AuxInfo=1/0/N:9,8,10,18,7,16,15,14,13,6,12,11,17,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s6;s7;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324760 0.000000 4.966023 3.538065 0.000000 3.921067 2.824851 1.357749 0.000000 4.323337 3.148131 2.262122 1.317730 0.000000 6.190242 4.432499 1.495139 2.522875 2.767269 0.000000 6.608108 4.530817 2.513846 3.545487 3.823313 1.552863 0.000000 7.437261 5.875346 2.501364 3.594126 3.874006 1.545240 2.573455 0.000000 5.869925 3.594900 3.064415 3.628268 3.752124 2.590101 1.543319 3.958050 0.000000 5.168221 4.032554 1.466294 2.375790 3.574969 2.580150 3.169833 3.119800 3.800435 0.000000 3.691389 3.121086 3.526024 2.285505 1.419312 4.177275 5.118887 5.274459 4.765530 4.656663 0.000000 2.388491 2.470933 4.162836 2.859410 2.538309 5.078224 5.799800 6.296785 5.190930 4.995412 1.436908 0.000000 4.829293 4.465755 4.627526 3.495697 2.404211 5.028422 6.074878 5.926197 5.804697 5.847329 1.421813 2.462773 0.000000 2.780791 3.604775 5.556900 4.227010 3.799825 6.452897 7.189830 7.625827 6.511144 6.350553 2.460913 1.421408 2.812795 0.000000 5.028436 5.165974 5.909248 4.680609 3.714825 6.408667 7.401655 7.321866 6.993996 7.035261 2.463666 2.846924 1.406494 2.440126 0.000000 4.177701 4.823347 6.301841 4.976766 4.265285 7.026112 7.895565 8.077164 7.309997 7.252143 2.850565 2.468473 2.444962 1.408548 1.416824 0.000000 1.408524 1.255940 3.940341 2.865620 3.080599 5.001570 5.421191 6.334611 4.655433 4.459756 2.575198 1.493978 3.848739 2.497389 4.329872 3.804205 0.000000 1.479216 2.703580 5.501467 4.734371 5.350284 6.726800 6.872132 7.993466 6.049807 5.401890 4.964267 3.749098 6.197850 4.200817 6.469279 5.606228 2.437146 0.000000 6.141385 4.390241 2.066586 2.533392 2.215805 1.105311 2.176363 2.177436 2.771620 3.433899 3.568724 4.653560 4.219136 5.947464 5.610953 6.355991 4.845044 6.860008 0.000000 7.623989 5.498294 3.444037 4.454580 4.522808 2.156655 1.108288 2.720443 2.185061 4.150806 5.825993 6.639265 6.610788 7.992579 7.957288 8.579539 6.382524 7.925990 2.530196 0.000000 6.870335 4.897782 2.787281 3.989152 4.560613 2.190901 1.109596 2.836674 2.192536 2.890995 5.851692 6.397243 6.912617 7.811817 8.226544 8.628071 5.830439 6.945673 3.094260 1.770559 0.000000 8.304781 6.602545 3.449113 4.467352 4.506199 2.178969 2.834336 1.104828 4.230977 4.165722 5.888021 7.006563 6.384975 8.305978 7.787356 8.654974 7.119638 8.880647 2.496611 2.526768 3.227936 0.000000 7.775148 6.258326 2.850503 4.110570 4.662588 2.210884 2.827209 1.106032 4.303437 2.925356 6.054858 6.934740 6.832808 8.298224 8.210542 8.865845 6.784564 8.166665 3.111598 3.034242 2.641615 1.783360 0.000000 7.432706 6.145574 2.721466 3.537313 3.758557 2.199036 3.535280 1.104323 4.779734 3.362752 5.060477 6.162254 5.561442 7.407001 6.919816 7.741665 6.392191 8.133575 2.536885 3.752145 3.835351 1.788234 1.794418 0.000000 4.835636 2.581698 2.743427 3.068260 3.403500 2.850147 2.209670 4.318220 1.104352 3.337342 4.261160 4.437939 5.468689 5.764830 6.574847 6.709871 3.698526 4.953476 3.083489 3.117307 2.606679 4.824283 4.607559 4.997261 0.000000 6.533470 4.238746 4.050450 4.670551 4.839256 3.544907 2.193809 4.762281 1.105474 4.560010 5.784428 6.089175 6.826382 7.364076 7.965233 8.213361 5.407402 6.507955 3.802826 2.550077 2.506070 4.927028 4.958870 5.682760 1.790772 0.000000 5.977767 3.712976 3.488397 3.775644 3.505754 2.877213 2.195033 4.266106 1.105398 4.518389 4.389167 4.936100 5.243717 6.162947 6.396260 6.807510 4.653564 6.347903 2.612931 2.519137 3.111946 4.391876 4.843320 4.980278 1.774051 1.787654 0.000000 6.112630 5.112345 2.133984 3.123725 4.232195 2.909700 3.646970 2.861360 4.592825 1.105575 5.371777 5.848780 6.427366 7.168675 7.645835 7.969786 5.453532 6.379727 3.833605 4.455939 3.258940 3.928562 2.415099 2.961461 4.301791 5.324895 5.299617 0.000000 4.402683 3.728245 2.081127 2.367777 3.683550 3.468764 4.103565 4.091185 4.456472 1.099944 4.483155 4.562810 5.732979 5.824621 6.776619 6.814891 3.938756 4.619527 4.146590 5.137573 3.876095 5.161317 3.959087 4.150810 3.762761 5.218169 5.114979 1.798032 0.000000 5.469185 4.091303 2.129263 3.117421 4.241030 2.878748 2.884918 3.527154 3.411782 1.105437 5.324419 5.544711 6.584365 6.920493 7.768727 7.916817 4.776344 5.441168 3.829379 3.884830 2.312417 4.443576 3.164541 4.048364 2.971387 3.947013 4.325705 1.796262 1.795596 0.000000 5.790486 5.172588 4.663888 3.755653 2.561051 4.790052 5.927801 5.490180 5.860134 5.979277 2.159144 3.442374 1.094772 3.907307 2.184776 3.445820 4.722106 7.111911 3.879189 6.311990 6.823600 5.812094 6.479412 5.062143 5.713787 6.901810 5.244741 6.426934 6.034621 6.745522 0.000000 2.429713 3.801638 6.225160 4.928010 4.693170 7.222067 7.844768 8.443329 7.060463 6.849284 3.445319 2.165956 3.906570 1.093918 3.435291 2.175492 2.666458 3.710805 6.809595 8.706395 8.382214 9.171753 9.036309 8.270158 6.214638 7.824588 6.792206 7.715201 6.209705 7.335725 5.001017 0.000000 6.096580 6.236311 6.781218 5.612903 4.574124 7.156070 8.194032 7.953037 7.846964 7.953597 3.452049 3.942567 2.170349 3.435590 1.095730 2.184131 5.423844 7.542690 6.285823 8.655312 9.066469 8.326367 8.895313 7.482898 7.517701 8.818740 7.174280 8.492693 7.741476 8.720508 2.518586 4.345536 0.000000 4.816235 5.724254 7.381672 6.047475 5.359763 8.120907 8.975382 9.161294 8.341859 8.290735 3.945455 3.456561 3.439633 2.174133 2.186504 1.094930 4.666935 6.188618 7.440682 9.654019 9.705970 9.731411 9.950534 8.799021 7.724796 9.212817 7.817258 9.005067 7.798489 8.951880 4.357454 2.507607 2.523863 0.000000 2.133692 2.697696 5.919103 5.211165 5.684498 6.984892 6.929420 8.357332 5.900444 5.934176 5.294810 4.082489 6.503102 4.493099 6.752567 5.877183 2.736166 1.103546 7.063805 7.930597 7.048336 9.161991 8.564346 8.606016 4.839342 6.221389 6.139560 6.977300 5.295898 5.830594 7.415585 3.968927 7.813068 6.428143 0.000000 2.130852 2.672449 4.921731 4.379876 5.219239 6.180934 6.267278 7.372444 5.585861 4.593775 5.121360 4.121194 6.460127 4.851896 6.936821 6.244191 2.722645 1.103436 6.479572 7.351927 6.196339 8.295525 7.422750 7.568081 4.484299 6.015049 6.058254 5.548614 3.811425 4.538279 7.269188 4.544793 8.027760 6.938806 1.795042 0.000000 2.055746 3.772447 6.401548 5.594337 6.229339 7.697043 7.908490 8.898055 7.136016 6.196726 5.731635 4.442743 6.877092 4.634255 6.992674 5.992382 3.320278 1.099369 7.842444 8.975743 7.938374 9.825210 9.036596 8.967421 6.036697 7.589612 7.440681 7.101390 5.308451 6.282574 7.837599 3.957425 8.030671 6.428613 1.817467 1.816443 0.000000 0.5719818 0.2791040 0.2177218 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9680 LenP2D= 31064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.26D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -819.974861357760 -819.972688262778 0.002173094982 -820.217382011548 -0.244693748771 -820.189869550000 0.027512461549 -820.324349325511 -0.134479775511 -820.343892193361 -0.019542867850 -820.347793504600 -0.003901311239 -820.348509183471 -0.000715678871 -820.348580758259 -0.000071574788 -820.348582699785 -0.000001941526 -820.348490134242 0.000092565543 -820.348490369924 -0.000000235683 -820.348490401986 -0.000000032062 -820.348490560695 -0.000000158709 -820.348490568241 -0.000000007546 -820.348490569469 -0.000000001229 -820.348490569646 -0.000000000176 -820.348490569619 0.000000000026 -820.348490569647 -0.000000000027 -820.348490570 19 8.171078907951e+02 -4.617016001728e+03 1.627765389086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.96287922e-01 -1.63420163e-01 5.25647663e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017827106 0.007852674 0.007359723 -0.058315466 -0.023425330 -0.026382640 -0.022137813 -0.015944334 0.003001357 0.022926561 -0.011633669 0.029529501 0.007709192 0.021336920 -0.027385515 0.001330595 0.011029716 -0.003826462 -0.002477041 0.000124268 -0.004213888 -0.000970082 0.007004534 0.001229497 0.008806252 -0.007004146 0.001431475 -0.001721111 0.006831823 0.001111843 -0.018626840 0.002786721 -0.004091424 -0.002599252 -0.001124957 0.001791272 -0.007834496 0.000772306 -0.001072327 0.005309909 -0.009417439 0.002729565 0.008030627 0.009679500 -0.001506622 0.010002617 0.003099593 -0.001788603 0.044215771 0.019798336 0.019337942 0.004376626 -0.001746964 0.003021597 -0.002013996 -0.008916700 0.010660038 0.000109818 0.002744334 0.001215934 -0.001049011 0.000436877 0.001794871 -0.002456016 0.000575052 -0.004923877 -0.004177515 -0.005047478 0.003014182 0.002380682 0.003484436 0.002415219 -0.000403310 0.000107741 -0.000213971 -0.003532140 -0.005820634 -0.004012649 0.000813905 0.004129400 -0.003423499 -0.001546062 -0.001623211 0.000234180 0.001585818 0.004067227 -0.006795173 -0.000808838 -0.001041739 -0.001017453 -0.003002634 0.000885908 -0.000349307 -0.000399360 -0.000218806 0.000054850 0.001248163 0.003338372 -0.000562974 0.004918060 -0.000094733 -0.001018367 -0.001978866 -0.006738849 -0.002640919 -0.005326878 -0.003866000 0.002594971 -0.000214977 -0.006420751 0.002697649 0.058315466 0.010948007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.364952347331 -820.364967670009 -0.000015322677 -820.364966745939 0.000000924069 -820.364967764908 -0.000001018969 -820.364967790619 -0.000000025710 -820.364967793840 -0.000000003221 -820.364967795022 -0.000000001182 -820.364967795112 -0.000000000090 -820.364967795139 -0.000000000026 -820.364967795 9 8.163834545007e+02 -4.595451235937e+03 1.617477869159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 -18.795487 -18.746424 -14.068481 -14.056937 -14.009042 -10.019134 -9.943218 -9.939822 -9.935880 -9.930050 -9.918607 -9.907364 -9.906343 -9.902033 -9.900894 -9.896062 -9.893202 -9.868776 -0.994816 -0.975310 -0.915597 -0.850005 -0.775994 -0.729649 -0.696952 -0.695398 -0.657305 -0.649033 -0.638766 -0.598162 -0.571158 -0.551095 -0.539270 -0.516796 -0.489388 -0.472595 -0.452858 -0.429129 -0.425777 -0.416891 -0.410274 -0.405253 -0.393187 -0.388459 -0.379283 -0.378321 -0.369385 -0.366436 -0.356954 -0.356221 -0.347980 -0.343576 -0.328072 -0.323670 -0.318750 -0.309485 -0.305791 -0.297194 -0.293024 -0.287664 -0.282761 -0.245320 -0.240339 -0.227482 -0.214322 -0.193304 -0.174312 -0.078303 -0.055435 -0.018000 0.004561 0.051979 0.077225 0.083463 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2.673943 2.744583 2.708735 3.020369 2.943107 3.082332 2.808218 2.797157 3.117587 2.808150 3.339807 3.783445 3.931308 5.110098 5.367274 57.411809 57.413756 57.406110 57.390988 57.396986 57.404121 57.403650 57.405011 57.387491 57.376245 57.394986 57.396408 57.381468 80.105317 80.062595 80.044883 105.849262 105.840714 8.163834545007D+02 PT5078.600S Sun Mar 4 06:56:28 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 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.273946 -0.220392 -0.084005 0.010947 -0.186089 -0.031764 -0.358240 -0.742178 -0.716493 -0.621961 0.135739 0.160819 -0.374203 -0.317920 -0.206926 -0.251841 0.151986 -0.502941 0.255013 0.198309 0.194720 0.226437 0.214781 0.235061 0.279266 0.206051 0.217615 0.232977 0.257870 0.234426 0.250578 0.258756 0.230973 0.234096 0.236545 0.235445 0.230490 0.00000 -10.01913 -9.94322 -9.93982 -9.93588 -9.93005 -9.91861 -9.90736 -9.90634 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13242 0.85927 0.95205 0.89774 1.20895 1.02122 1.17977 0.42024 0.22538 0.38529 1.13251 0.85916 0.97199 0.86953 1.05495 1.22484 1.10038 0.27888 0.38733 0.37425 1.15929 0.83102 0.83537 0.69720 0.90182 1.10656 1.02235 0.03532 0.30855 0.18532 1.16014 0.82988 0.92200 0.84108 0.90013 0.88493 1.00537 0.07008 0.20497 0.18974 1.15979 0.83021 0.88481 0.83308 0.97007 0.95479 0.96833 0.17656 0.22605 0.17613 1.17436 0.81414 0.73486 0.55231 0.86418 0.88553 0.83929 0.02523 0.05270 0.07294 1.17431 0.81427 0.72574 0.61556 0.88512 0.87498 0.89148 0.14720 0.09650 0.13561 1.17424 0.81433 0.72432 0.70552 0.89571 0.89877 0.91585 0.18587 0.18685 0.21472 1.17423 0.81436 0.72173 0.70433 0.90214 0.89892 0.91040 0.16660 0.18709 0.21616 1.17423 0.81441 0.73688 0.69130 0.96095 0.89931 0.83906 0.20510 0.16247 0.13136 1.17441 0.81386 0.76828 0.37799 0.84296 0.92287 0.80255 0.04469 -0.00689 0.15122 1.17430 0.81391 0.75091 0.44770 0.91826 0.87438 0.82501 -0.13721 -0.07381 0.22380 1.17438 0.81405 0.75351 0.54782 0.92915 0.90422 0.78331 0.06176 0.16777 0.23178 1.17441 0.81400 0.75584 0.56134 0.91425 0.92821 0.76057 0.06496 0.14001 0.21145 1.17443 0.81415 0.75790 0.52199 0.91919 0.91456 0.76636 -0.00640 0.11711 0.23038 1.17439 0.81417 0.75302 0.52505 0.93715 0.89217 0.78265 0.15008 -0.00067 0.22171 1.17464 0.81382 0.80335 0.27750 0.79669 0.88607 0.75468 0.12018 0.07779 0.12114 1.17437 0.81434 0.75138 0.66627 0.96415 0.70086 0.96448 0.19226 0.07215 0.20153 0.50751 0.22438 0.51252 0.28651 0.51460 0.29719 0.50905 0.26848 0.51117 0.27901 0.50922 0.25746 0.50646 0.22758 0.51107 0.28524 0.50963 0.27496 0.51181 0.25718 0.50711 0.23491 0.51125 0.25514 0.51252 0.24171 0.51307 0.22726 0.51584 0.25576 0.51561 0.25450 0.51002 0.25076 0.51019 0.25414 0.51352 0.25603 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 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.282314 -0.253832 -0.082805 -0.008325 -0.179806 -0.015541 -0.360769 -0.716183 -0.695957 -0.615056 0.108065 0.182751 -0.367747 -0.325048 -0.209674 -0.249715 0.174134 -0.501789 0.268103 0.200965 0.188210 0.222469 0.209819 0.233318 0.265964 0.203695 0.215409 0.231013 0.257975 0.233613 0.245762 0.259665 0.228405 0.229890 0.239216 0.235672 0.230449 0.00000 -7.57266362e-01 -1.65810751e-01 5.57034685e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9248 -0.4214 1.4158 2.4263 -89.1699 -97.3283 -107.3144 -1.7912 -4.0944 -7.8966 8.7676 0.6093 -9.3769 -1.7912 -4.0944 -7.8966 46.6291 -15.3477 -5.6965 42.8946 6.9774 -4.6613 0.2947 -8.1705 5.0975 -7.4760 -4250.7098 -1652.1758 -754.8614 39.2031 -59.2586 -31.7151 88.4249 -22.1891 175.3562 -982.3758 -878.8558 -401.6983 17.2751 -1.2700 -10.6894 0 -820.3649678 6.831E-9 1.213E-5 6.5185028,0.4529764,-6.9714792,-1.3316856,-3.0440512,-5.870926 C01 [X(C13H19N3O2)] -0.7572664 -0.1658108 0.5570347 @ -0.000008225 -0.000005580 -0.000015920 -0.000031676 -0.000018565 -0.000022611 -0.000000539 -0.000011787 0.000029693 -0.000020332 -0.000006583 -0.000005615 0.000026382 0.000008358 -0.000005014 -0.000032018 -0.000000418 -0.000025659 0.000023661 -0.000008781 0.000006831 0.000007490 -0.000002409 0.000008215 0.000007014 0.000019452 -0.000000648 -0.000014458 -0.000009512 0.000008193 -0.000009421 -0.000000682 0.000008011 0.000030829 0.000025857 -0.000013588 0.000025735 -0.000010236 0.000005009 -0.000020761 -0.000001953 -0.000001072 -0.000003416 -0.000003324 0.000000428 -0.000007746 0.000000697 0.000007259 0.000023172 -0.000006419 0.000029757 -0.000007580 0.000009999 -0.000018242 0.000009778 0.000002245 0.000000023 0.000000092 0.000024662 0.000000217 -0.000000253 0.000006205 -0.000005841 -0.000002518 0.000002069 0.000010731 -0.000004533 0.000000437 0.000007953 0.000004871 -0.000004072 0.000009858 0.000006341 -0.000002412 0.000012086 -0.000008127 0.000003990 0.000001277 -0.000013358 0.000013980 -0.000004330 0.000008465 -0.000004155 -0.000003487 0.000007941 -0.000010441 0.000009062 0.000007296 0.000007263 -0.000008101 -0.000000736 0.000002389 0.000008553 0.000000716 -0.000006362 -0.000005284 0.000001055 0.000001718 0.000013953 -0.000001512 -0.000004706 -0.000004863 -0.000000308 -0.000002098 -0.000015921 -0.000003826 -0.000003410 -0.000009423 0.000000504 -0.000005419 -0.000011491 230.1579999999999 AuxInfo=1/0/N:9,8,10,18,7,16,15,14,13,6,12,11,17,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s6;s7;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000266216 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:9,8,10,18,7,16,15,14,13,6,12,11,17,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s6;s7;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5723.inp" -scrdir="/scratch/" chk=000266216-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266216 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000334 0.000053 0.090087 0.028407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.407213e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1341.2249621366 218 508 218 67 67 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 37 37 37 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 0 230.1579999999999 AuxInfo=1/0/N:9,8,10,18,7,16,15,14,13,6,12,11,17,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s6;s7;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324760 0.000000 4.966023 3.538065 0.000000 3.921067 2.824850 1.357749 0.000000 4.323336 3.148130 2.262122 1.317730 0.000000 6.190242 4.432499 1.495139 2.522875 2.767270 0.000000 6.608109 4.530818 2.513847 3.545487 3.823314 1.552863 0.000000 7.437261 5.875346 2.501364 3.594126 3.874006 1.545240 2.573455 0.000000 5.869926 3.594901 3.064416 3.628268 3.752125 2.590101 1.543319 3.958051 0.000000 5.168221 4.032553 1.466294 2.375790 3.574969 2.580150 3.169834 3.119800 3.800435 0.000000 3.691388 3.121085 3.526023 2.285505 1.419312 4.177275 5.118887 5.274458 4.765530 4.656663 0.000000 2.388491 2.470932 4.162836 2.859410 2.538308 5.078224 5.799800 6.296785 5.190930 4.995412 1.436908 0.000000 4.829293 4.465755 4.627525 3.495697 2.404211 5.028422 6.074878 5.926197 5.804697 5.847329 1.421813 2.462773 0.000000 2.780790 3.604774 5.556899 4.227010 3.799825 6.452897 7.189830 7.625827 6.511144 6.350553 2.460914 1.421408 2.812796 0.000000 5.028435 5.165973 5.909248 4.680609 3.714824 6.408667 7.401655 7.321866 6.993996 7.035261 2.463666 2.846924 1.406495 2.440126 0.000000 4.177699 4.823346 6.301840 4.976766 4.265285 7.026112 7.895565 8.077163 7.309996 7.252142 2.850565 2.468472 2.444962 1.408548 1.416824 0.000000 1.408524 1.255939 3.940341 2.865619 3.080599 5.001570 5.421191 6.334610 4.655432 4.459755 2.575198 1.493978 3.848739 2.497388 4.329872 3.804204 0.000000 1.479216 2.703580 5.501467 4.734370 5.350284 6.726800 6.872133 7.993466 6.049807 5.401890 4.964267 3.749098 6.197850 4.200816 6.469278 5.606228 2.437146 0.000000 6.141385 4.390241 2.066586 2.533392 2.215806 1.105311 2.176363 2.177436 2.771620 3.433899 3.568724 4.653560 4.219136 5.947464 5.610954 6.355991 4.845044 6.860008 0.000000 7.623989 5.498295 3.444037 4.454580 4.522807 2.156655 1.108288 2.720443 2.185061 4.150806 5.825992 6.639265 6.610787 7.992579 7.957288 8.579538 6.382524 7.925991 2.530195 0.000000 6.870335 4.897783 2.787282 3.989153 4.560613 2.190901 1.109596 2.836674 2.192536 2.890995 5.851692 6.397243 6.912617 7.811817 8.226544 8.628071 5.830439 6.945673 3.094260 1.770560 0.000000 8.304782 6.602546 3.449114 4.467352 4.506200 2.178969 2.834336 1.104829 4.230978 4.165722 5.888021 7.006564 6.384975 8.305979 7.787356 8.654974 7.119638 8.880648 2.496611 2.526768 3.227936 0.000000 7.775149 6.258325 2.850503 4.110569 4.662588 2.210884 2.827209 1.106032 4.303437 2.925357 6.054857 6.934739 6.832808 8.298223 8.210541 8.865844 6.784564 8.166665 3.111598 3.034243 2.641615 1.783360 0.000000 7.432707 6.145574 2.721467 3.537313 3.758557 2.199036 3.535281 1.104324 4.779735 3.362753 5.060477 6.162254 5.561442 7.407002 6.919816 7.741665 6.392191 8.133575 2.536885 3.752145 3.835352 1.788235 1.794418 0.000000 4.835636 2.581699 2.743427 3.068260 3.403500 2.850147 2.209670 4.318220 1.104352 3.337341 4.261160 4.437939 5.468689 5.764829 6.574846 6.709870 3.698526 4.953476 3.083489 3.117308 2.606680 4.824284 4.607558 4.997261 0.000000 6.533470 4.238746 4.050449 4.670551 4.839255 3.544906 2.193809 4.762281 1.105473 4.560009 5.784427 6.089174 6.826381 7.364075 7.965232 8.213360 5.407401 6.507955 3.802826 2.550077 2.506070 4.927028 4.958869 5.682761 1.790772 0.000000 5.977767 3.712976 3.488396 3.775644 3.505754 2.877213 2.195033 4.266106 1.105397 4.518388 4.389167 4.936100 5.243716 6.162947 6.396260 6.807509 4.653564 6.347904 2.612931 2.519136 3.111946 4.391876 4.843320 4.980279 1.774052 1.787654 0.000000 6.112630 5.112346 2.133984 3.123725 4.232195 2.909700 3.646971 2.861360 4.592825 1.105576 5.371777 5.848780 6.427367 7.168675 7.645835 7.969785 5.453532 6.379727 3.833606 4.455939 3.258940 3.928563 2.415099 2.961462 4.301791 5.324895 5.299617 0.000000 4.402684 3.728246 2.081127 2.367777 3.683550 3.468763 4.103565 4.091184 4.456472 1.099944 4.483155 4.562811 5.732979 5.824621 6.776619 6.814890 3.938756 4.619527 4.146589 5.137573 3.876095 5.161317 3.959087 4.150809 3.762761 5.218169 5.114979 1.798031 0.000000 5.469186 4.091304 2.129263 3.117421 4.241030 2.878747 2.884918 3.527154 3.411783 1.105437 5.324419 5.544711 6.584365 6.920493 7.768727 7.916817 4.776344 5.441168 3.829379 3.884830 2.312416 4.443576 3.164541 4.048364 2.971386 3.947013 4.325705 1.796261 1.795596 0.000000 5.790486 5.172587 4.663888 3.755654 2.561051 4.790053 5.927801 5.490180 5.860135 5.979277 2.159144 3.442374 1.094771 3.907307 2.184776 3.445820 4.722105 7.111911 3.879189 6.311990 6.823600 5.812095 6.479412 5.062143 5.713787 6.901809 5.244741 6.426935 6.034622 6.745523 0.000000 2.429712 3.801637 6.225160 4.928010 4.693170 7.222068 7.844769 8.443329 7.060464 6.849284 3.445320 2.165956 3.906571 1.093918 3.435290 2.175492 2.666459 3.710805 6.809596 8.706395 8.382215 9.171753 9.036309 8.270159 6.214637 7.824587 6.792206 7.715201 6.209706 7.335725 5.001018 0.000000 6.096579 6.236311 6.781218 5.612903 4.574124 7.156071 8.194033 7.953037 7.846964 7.953597 3.452049 3.942567 2.170350 3.435591 1.095731 2.184132 5.423844 7.542690 6.285824 8.655311 9.066469 8.326367 8.895313 7.482898 7.517701 8.818739 7.174280 8.492693 7.741477 8.720509 2.518586 4.345536 0.000000 4.816235 5.724254 7.381672 6.047475 5.359763 8.120907 8.975382 9.161295 8.341859 8.290735 3.945456 3.456561 3.439634 2.174133 2.186505 1.094931 4.666935 6.188618 7.440683 9.654019 9.705970 9.731411 9.950534 8.799022 7.724796 9.212817 7.817258 9.005067 7.798490 8.951881 4.357454 2.507607 2.523864 0.000000 2.133692 2.697696 5.919103 5.211164 5.684498 6.984891 6.929420 8.357331 5.900444 5.934175 5.294810 4.082489 6.503101 4.493098 6.752566 5.877182 2.736166 1.103546 7.063805 7.930596 7.048336 9.161991 8.564345 8.606016 4.839341 6.221388 6.139560 6.977299 5.295897 5.830594 7.415584 3.968926 7.813068 6.428143 0.000000 2.130853 2.672449 4.921731 4.379876 5.219239 6.180934 6.267279 7.372444 5.585862 4.593775 5.121361 4.121195 6.460127 4.851896 6.936821 6.244191 2.722646 1.103436 6.479573 7.351927 6.196339 8.295526 7.422750 7.568081 4.484298 6.015049 6.058255 5.548614 3.811426 4.538279 7.269189 4.544793 8.027761 6.938807 1.795042 0.000000 2.055747 3.772447 6.401548 5.594337 6.229340 7.697044 7.908491 8.898055 7.136016 6.196726 5.731636 4.442744 6.877093 4.634256 6.992674 5.992381 3.320279 1.099369 7.842445 8.975744 7.938374 9.825211 9.036596 8.967421 6.036697 7.589612 7.440681 7.101391 5.308452 6.282575 7.837599 3.957425 8.030672 6.428613 1.817467 1.816444 0.000000 C13H19N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:9,8,10,18,7,16,15,14,13,6,12,11,17,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s6;s7;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5719819 0.2791040 0.2177218 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= 10731 NPrTT= 54391 LenC2= 9680 LenP2D= 31064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.26D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -819.985231470329 -819.887197012463 0.098034457866 -820.202822465820 -0.315625453357 -820.262037842913 -0.059215377094 -820.347298845757 -0.085261002844 -820.360622770502 -0.013323924745 -820.364071121997 -0.003448351495 -820.364703050727 -0.000631928729 -820.364806969677 -0.000103918951 -820.364810686308 -0.000003716631 -820.364928075849 -0.000117389541 -820.364927835320 0.000000240529 -820.364928430769 -0.000000595449 -820.364928519125 -0.000000088356 -820.364928525132 -0.000000006007 -820.364928526091 -0.000000000959 -820.364928526262 -0.000000000171 -820.364928526256 0.000000000006 -820.364928526270 -0.000000000014 -820.364928526 19 8.163836455657e+02 -4.595451462819e+03 1.617477926591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186752. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 7.36D+02 1.89D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.67D+02 2.30D+00. 111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 6.04D-01 6.98D-02. 111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.34D-04 1.16D-03. 65 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.30D-08 1.26D-05. 6 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.01D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 8.07D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 518 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.146 -21.645 190.928 7.646 -5.656 112.409 506.095 -71.924 359.793 18.396 -25.976 187.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2764.100S Sun Mar 4 07:08:07 2018 -18.79549 -18.74644 -14.06848 -14.05692 -14.00904 -10.01914 -9.94322 -9.93982 -9.93587 -9.93005 -9.91861 -9.90736 -9.90634 -9.90203 -9.90089 -9.89605 -9.89320 -9.86877 -0.99482 -0.97531 -0.91560 -0.85000 -0.77599 -0.72965 -0.69695 -0.69540 -0.65730 -0.64903 -0.63877 -0.59816 -0.57116 -0.55109 -0.53927 -0.51680 -0.48939 -0.47259 -0.45286 -0.42913 -0.42577 -0.41689 -0.41027 -0.40525 -0.39319 -0.38846 -0.37928 -0.37832 -0.36938 -0.36644 -0.35696 -0.35622 -0.34798 -0.34358 -0.32807 -0.32367 -0.31875 -0.30948 -0.30579 -0.29719 -0.29302 -0.28766 -0.28276 -0.24532 -0.24034 -0.22749 -0.21433 -0.19330 -0.17431 -0.07830 -0.05544 -0.01800 0.00456 0.05198 0.07722 0.08346 0.08831 0.09719 0.10614 0.11220 0.11561 0.12062 0.12444 0.13746 0.13885 0.14211 0.14677 0.15327 0.15971 0.16383 0.16480 0.17164 0.17409 0.18177 0.18558 0.18983 0.19902 0.20293 0.20567 0.21017 0.21701 0.22860 0.23153 0.23463 0.24284 0.24610 0.25164 0.26602 0.26956 0.27891 0.28081 0.28570 0.29027 0.29229 0.30260 0.30658 0.31780 0.32526 0.33125 0.33592 0.34006 0.35185 0.36342 0.37184 0.37598 0.37761 0.38236 0.39387 0.40302 0.40341 0.40776 0.42278 0.42466 0.42738 0.44509 0.45063 0.45691 0.45938 0.47273 0.47833 0.48325 0.50346 0.52426 0.53843 0.56142 0.57960 0.59643 0.60956 0.62230 0.63048 0.64323 0.66382 0.68247 0.68724 0.70945 0.72130 0.74033 0.75717 0.76239 0.79709 0.82263 0.84157 0.84565 0.86721 0.90083 0.90231 0.91248 0.92644 0.94364 0.94708 0.96625 0.97859 0.99606 1.00401 1.02761 1.03413 1.05630 1.06174 1.06791 1.07511 1.09304 1.10532 1.11860 1.12713 1.13193 1.14559 1.15578 1.17355 1.18118 1.21488 1.24470 1.25359 1.27591 1.29152 1.30561 1.35601 1.39101 1.43652 1.48491 1.52827 1.69886 1.75762 22.28340 22.48279 22.50506 22.51147 22.54743 22.58152 22.59137 22.61234 22.64667 22.66812 22.67895 22.69076 22.77986 31.36825 31.51269 31.57387 41.51548 41.57780 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 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.282323 -0.253835 -0.082577 -0.008282 -0.179846 -0.015751 -0.360697 -0.716236 -0.695932 -0.615159 0.108040 0.182789 -0.367716 -0.325035 -0.209663 -0.249732 0.174110 -0.501785 0.268141 0.200969 0.188186 0.222478 0.209841 0.233336 0.265952 0.203681 0.215391 0.231023 0.257978 0.233615 0.245754 0.259661 0.228395 0.229895 0.239216 0.235669 0.230447 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 O O N N N C C C C C C C C C C C C C -0.282323 -0.253835 -0.082577 -0.008282 -0.179846 0.252390 0.028458 -0.050580 -0.010908 0.107457 0.108040 0.182789 -0.121961 -0.065374 0.018731 -0.019837 0.174110 0.203548 0.00000 -7.39606448e-01 3.53990570e-01 -4.88829849e-01 2.65146162e+02 -2.16453658e+01 1.90927534e+02 7.64592835e+00 -5.65625658e+00 1.12408536e+02 -5.8740 -3.2621 -1.4750 -0.0003 -0.0002 0.0001 26.1372 39.1650 48.0142 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 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 25.6690 39.0650 47.9776 68.6688 86.9011 96.1877 100.1387 113.6199 116.2381 132.8282 159.5186 185.8732 205.1582 216.2615 241.9273 250.0593 268.9660 292.7777 306.4797 324.7461 342.5722 391.8837 405.5466 416.2002 478.5042 499.8775 526.7392 554.5588 557.6946 638.0962 659.6863 684.5562 716.0242 758.9060 767.2450 773.6273 800.1542 845.8204 871.7507 884.6274 920.3703 961.7786 964.7685 987.2676 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