Gaussian 09 GINC-KIMIK2026 CBGUSER 000131929 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 277.08656099999985 0 1 AuxInfo=1/0/N:19,17,15,16,13,11,12,14,18,8,10,9,3,4,5,6,7,2,1/E:(15,16)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,12.2,14.1,17.1,19.4/rA:33P4OOO1OOO1NN2NC3CC3C3CC3C3C3CHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;;s8s11;s11;s3s11;s2s13;s9s14;s9s13;s4s10s12;s16;s12;s15;s15;s17;s8;s8;s19;s19;s19;s3;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30878.inp" -scrdir="/scratch/" chk=000131929.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000131929 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 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 3 4 5 6 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 19 19 19 2 5 6 7 15 14 29 18 32 33 12 24 25 16 17 18 30 31 12 13 14 18 20 15 17 16 21 22 19 23 26 27 28 1.6163 1.6171 1.6171 1.5007 1.4229 1.3592 0.9695 1.2294 0.981 0.9809 1.4733 1.02 1.0199 1.3518 1.3519 1.3788 1.0149 1.0145 1.4947 1.3905 1.3904 1.5297 1.0954 1.4894 1.3855 1.3856 1.0966 1.0935 1.4936 1.0857 1.0948 1.0957 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 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 2 2 2 5 5 6 1 14 1 1 12 12 24 16 18 18 30 12 12 13 8 8 8 11 11 18 11 11 15 3 3 11 2 2 2 13 13 21 9 9 14 9 9 13 4 4 10 16 16 16 26 26 27 1 1 1 1 1 1 2 3 5 6 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 5 6 7 6 7 7 15 29 32 33 24 25 25 17 30 31 31 13 14 14 11 18 20 18 20 20 15 17 17 11 16 16 13 21 22 21 22 22 14 19 19 13 23 23 10 12 12 26 27 28 27 28 28 103.7818 102.7206 115.0781 103.2965 115.3187 114.9883 118.3023 111.3558 118.9388 118.9316 109.3919 109.3106 105.7908 116.3716 122.4427 120.8896 116.665 120.2786 119.9826 119.7389 113.2661 106.8046 104.9887 111.6221 110.4453 109.4216 122.0181 117.9082 120.0737 121.0128 121.0876 117.8996 109.4729 108.7293 110.9003 109.2196 112.6981 105.6816 124.048 115.8566 120.0953 124.0337 114.5094 121.4568 123.2537 123.5114 113.2155 110.7918 110.7087 110.7951 107.3392 109.7495 107.3361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 2 6 7 2 5 7 1 1 1 29 29 24 24 24 25 25 25 17 17 16 16 30 30 31 31 13 13 13 14 14 14 12 12 14 14 12 12 13 13 8 8 11 11 20 20 11 11 11 17 17 17 11 11 15 15 3 3 11 11 9 9 9 14 14 14 1 1 1 1 1 1 1 1 1 2 2 2 3 3 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 2 2 2 5 5 5 6 6 6 15 15 15 14 14 12 12 12 12 12 12 16 16 17 17 18 18 18 18 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 19 19 15 15 15 32 32 32 33 33 33 13 21 22 11 16 11 18 20 11 18 20 14 19 13 23 4 12 4 12 8 18 20 8 18 20 15 17 15 17 3 16 3 16 4 10 4 10 4 10 2 21 22 2 21 22 9 23 9 23 9 19 9 19 26 27 28 26 27 28 53.0641 -54.2817 -179.9982 175.7943 -77.2916 49.0075 -173.8327 78.4516 -48.058 179.9924 60.7457 -55.0383 -179.9705 0.0671 176.8866 -59.8256 56.3065 61.4806 -175.2316 -59.0995 -0.0211 179.9985 0.0027 179.87 -179.7463 -1.3014 0.8685 179.3134 -148.82 90.5862 -31.3853 31.1726 -89.4212 148.6073 -0.026 179.9931 179.9814 0.0005 0.0269 179.9904 -179.9805 -0.0169 -96.2164 85.3433 28.086 -150.3543 150.6456 -27.7947 90.0207 -151.0356 -33.9002 -89.9987 28.945 146.0804 0.0071 -179.8513 -179.9742 0.1674 179.9919 -0.0284 0.0284 -179.9919 -118.9923 -0.0223 118.946 61.0264 179.9964 -61.0353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 198 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 33 33 33 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= 54396 LenC2= 9456 LenP2D= 30133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.56D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00276 0.00304 0.00455 0.00555 0.00734 0.01174 0.01339 0.01647 0.01662 0.01853 0.01972 0.01997 0.02174 0.02222 0.02311 0.02334 0.02389 0.03053 0.03165 0.04088 0.05038 0.06065 0.06674 0.07028 0.07181 0.07383 0.07538 0.10674 0.11533 0.11818 0.13439 0.13832 0.14659 0.15226 0.15332 0.15573 0.15917 0.16007 0.16021 0.16037 0.16155 0.16522 0.16599 0.17021 0.18460 0.18614 0.20274 0.21016 0.23311 0.23706 0.24058 0.24800 0.24941 0.25044 0.25290 0.27932 0.28397 0.31423 0.31961 0.32443 0.33249 0.34088 0.34146 0.34215 0.34276 0.34385 0.34651 0.35289 0.35457 0.37198 0.38844 0.42469 0.43090 0.44087 0.45076 0.45256 0.45334 0.46478 0.47178 0.49041 0.49186 0.51335 0.51784 0.52036 0.52989 0.53565 0.53945 0.54972 0.65476 0.70894 0.90580 1.14304 RFO step: Lambda=-4.30179430D-08. 1 2 0.00043486 0.00000018 0.00000021 0.00000017 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 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 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 3.21511 3.28305 3.27883 2.98242 2.87250 2.64933 1.86831 2.39089 1.87102 1.87424 2.77401 1.93529 1.93675 2.57504 2.57042 2.61994 1.94313 1.92981 2.89347 2.69751 2.68125 2.97462 2.08431 2.84317 2.67382 2.69963 2.08393 2.08692 2.86239 2.07224 2.09720 2.07903 2.09379 1.73674 1.87950 2.01616 1.70431 2.06371 2.01941 2.10406 1.93650 1.99617 1.99132 1.97551 1.97457 1.98903 2.05462 2.13775 2.05697 2.08817 2.10858 2.14637 2.02766 1.97085 1.96735 1.86172 1.90805 1.86796 1.88262 2.14651 2.08311 2.05184 2.07961 2.09238 2.11117 1.89018 1.87169 1.89212 1.93488 1.96276 1.90939 2.12547 2.05089 2.10682 2.16344 2.02147 2.09827 2.14283 2.14674 1.99286 1.96169 1.89191 1.95547 1.87612 1.88810 1.88762 0.98025 -0.78688 -3.07407 -3.03520 -1.12459 1.05136 -1.77567 2.71720 0.50973 -2.84310 1.35108 -0.70882 2.95788 -0.18943 2.93328 -1.17679 0.88621 -1.05363 1.11949 -3.10069 -0.00747 3.13738 0.00600 -3.13146 3.11967 0.01880 0.00420 -3.09666 -2.53316 1.54486 -0.48977 0.64624 -1.55892 2.68963 -0.07327 3.13309 3.03298 -0.04385 0.00109 -3.13472 -3.10432 0.04306 -1.03034 2.07042 1.17681 -2.00562 -3.08106 0.01971 1.22664 -3.00766 -0.86388 -1.97863 0.07026 2.21404 0.02083 -3.12507 -3.05949 0.07780 3.12925 -0.01570 -0.01817 3.12007 -2.05813 0.01299 2.09459 1.08667 -3.12539 -1.04379 -0.00003 0.00004 0.00001 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00007 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00004 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00015 0.00005 -0.00004 0.00003 0.00007 0.00008 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00004 0.00000 0.00008 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00004 0.00003 -0.00008 -0.00001 0.00009 -0.00006 0.00004 0.00013 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00005 -0.00004 0.00005 0.00000 0.00005 -0.00009 0.00000 -0.00003 0.00004 0.00001 -0.00005 0.00003 -0.00006 0.00003 0.00006 0.00000 -0.00007 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00034 0.00030 0.00029 -0.00091 -0.00092 -0.00095 0.00017 0.00013 0.00021 -0.00003 -0.00004 -0.00002 0.00002 -0.00007 0.00008 0.00001 0.00001 0.00006 -0.00001 -0.00001 0.00004 0.00012 -0.00002 0.00000 -0.00040 -0.00041 -0.00008 -0.00010 -0.00001 0.00002 0.00009 -0.00012 -0.00010 -0.00003 -0.00008 -0.00009 0.00003 0.00002 0.00003 0.00012 -0.00009 0.00001 0.00030 0.00032 0.00031 0.00033 0.00025 0.00027 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00004 -0.00002 -0.00003 -0.00003 -0.00004 0.00005 -0.00003 -0.00004 -0.00012 -0.00008 -0.00009 -0.00008 -0.00001 -0.00001 0.00000 -0.00008 0.00010 0.00001 0.00000 0.00008 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00012 -0.00002 -0.00008 0.00008 -0.00006 0.00013 -0.00001 -0.00008 0.00009 -0.00003 -0.00002 -0.00007 0.00000 -0.00006 0.00006 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00003 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-0.00003 0.00008 -0.00001 -0.00006 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00002 -0.00005 0.00000 -0.00007 0.00022 -0.00007 -0.00004 0.00022 -0.00002 -0.00004 -0.00007 -0.00001 -0.00009 0.00008 0.00001 -0.00005 0.00007 -0.00002 0.00006 0.00003 -0.00001 -0.00010 0.00004 -0.00001 0.00004 0.00000 -0.00004 0.00003 -0.00006 0.00003 0.00000 -0.00009 -0.00009 -0.00002 0.00015 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00004 0.00001 -0.00004 0.00001 -0.00002 0.00000 -0.00064 -0.00060 -0.00062 0.00065 0.00074 0.00062 0.00064 0.00063 0.00070 0.00039 0.00047 0.00053 0.00008 -0.00001 0.00014 0.00008 0.00007 -0.00003 -0.00010 -0.00010 -0.00001 0.00013 -0.00004 0.00005 -0.00031 -0.00034 -0.00001 -0.00004 0.00016 0.00016 0.00021 0.00012 0.00012 0.00017 -0.00001 -0.00003 0.00003 0.00001 -0.00011 -0.00002 -0.00015 -0.00006 0.00020 0.00024 0.00022 0.00026 0.00021 0.00025 0.00023 0.00011 0.00024 0.00026 0.00013 0.00027 0.00005 -0.00005 0.00002 -0.00007 0.00015 0.00001 0.00006 -0.00008 -0.00091 -0.00087 -0.00089 -0.00078 -0.00073 -0.00075 3.21489 3.28321 3.27879 2.98244 2.87265 2.64941 1.86832 2.39090 1.87102 1.87423 2.77401 1.93531 1.93677 2.57502 2.57044 2.61991 1.94311 1.92981 2.89343 2.69755 2.68122 2.97470 2.08431 2.84311 2.67381 2.69964 2.08394 2.08690 2.86238 2.07224 2.09720 2.07903 2.09379 1.73674 1.87960 2.01619 1.70426 2.06371 2.01934 2.10428 1.93644 1.99612 1.99153 1.97548 1.97453 1.98896 2.05461 2.13766 2.05705 2.08818 2.10853 2.14644 2.02764 1.97091 1.96738 1.86171 1.90795 1.86800 1.88261 2.14655 2.08311 2.05180 2.07965 2.09233 2.11120 1.89018 1.87160 1.89204 1.93486 1.96291 1.90942 2.12547 2.05088 2.10683 2.16346 2.02145 2.09827 2.14285 2.14672 1.99285 1.96173 1.89192 1.95542 1.87613 1.88809 1.88762 0.97961 -0.78748 -3.07469 -3.03455 -1.12384 1.05198 -1.77504 2.71783 0.51043 -2.84271 1.35155 -0.70830 2.95796 -0.18944 2.93342 -1.17672 0.88628 -1.05366 1.11939 -3.10079 -0.00748 3.13750 0.00595 -3.13142 3.11937 0.01846 0.00420 -3.09671 -2.53300 1.54503 -0.48957 0.64636 -1.55879 2.68980 -0.07328 3.13305 3.03301 -0.04384 0.00098 -3.13474 -3.10447 0.04300 -1.03014 2.07066 1.17703 -2.00535 -3.08085 0.01995 1.22687 -3.00755 -0.86363 -1.97837 0.07039 2.21431 0.02088 -3.12512 -3.05946 0.07773 3.12941 -0.01569 -0.01810 3.11999 -2.05905 0.01212 2.09370 1.08590 -3.12612 -1.04454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.001692 0.000435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.359645e-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 1 1 1 1 2 3 3 4 5 6 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 19 19 19 2 5 6 7 15 14 29 18 32 33 12 24 25 16 17 18 30 31 12 13 14 18 20 15 17 16 21 22 19 23 26 27 28 1.7014 1.7373 1.7351 1.5782 1.5201 1.402 0.9887 1.2652 0.9901 0.9918 1.4679 1.0241 1.0249 1.3627 1.3602 1.3864 1.0283 1.0212 1.5312 1.4275 1.4189 1.5741 1.103 1.5045 1.4149 1.4286 1.1028 1.1043 1.5147 1.0966 1.1098 1.1002 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 14 1 1 12 12 24 16 18 18 30 12 12 13 8 8 8 11 11 18 11 11 15 3 3 11 2 2 2 13 13 21 9 9 14 9 9 13 4 4 10 16 16 16 26 26 27 1 1 1 1 1 1 2 3 5 6 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 5 6 7 6 7 7 15 29 32 33 24 25 25 17 30 31 31 13 14 14 11 18 20 18 20 20 15 17 17 11 16 16 13 21 22 21 22 22 14 19 19 13 23 23 10 12 12 26 27 28 27 28 28 99.5076 107.6873 115.5177 97.6498 118.2417 115.7035 120.5538 110.9536 114.3719 114.094 113.1881 113.1347 113.9632 117.7213 122.4841 117.8559 119.6432 120.8128 122.9778 116.1765 112.9212 112.7211 106.6689 109.323 107.0262 107.8661 122.9857 119.3534 117.5617 119.1531 119.8848 120.9612 108.2993 107.2399 108.4106 110.8606 112.4576 109.3998 121.7807 117.5072 120.7119 123.9562 115.8215 120.2219 122.7749 122.999 114.1826 112.3966 108.3984 112.04 107.4936 108.1802 108.1528 -DE/DX = 0.0|-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 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 5 6 7 2 6 7 2 5 7 1 1 1 29 29 24 24 24 25 25 25 17 17 16 16 30 30 31 31 13 13 13 14 14 14 12 12 14 14 12 12 13 13 8 8 11 11 20 20 11 11 11 17 17 17 11 11 15 15 3 3 11 11 9 9 9 14 14 1 1 1 1 1 1 1 1 1 2 2 2 3 3 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 2 2 2 5 5 5 6 6 6 15 15 15 14 14 12 12 12 12 12 12 16 16 17 17 18 18 18 18 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 19 15 15 15 32 32 32 33 33 33 13 21 22 11 16 11 18 20 11 18 20 14 19 13 23 4 12 4 12 8 18 20 8 18 20 15 17 15 17 3 16 3 16 4 10 4 10 4 10 2 21 22 2 21 22 9 23 9 23 9 19 9 19 26 27 28 26 27 56.1643 -45.0849 -176.1311 -173.9041 -64.434 60.2384 -101.7385 155.6838 29.2053 -162.8976 77.411 -40.6126 169.4741 -10.8537 168.0645 -67.4253 50.7763 -60.3684 64.1418 -177.6566 -0.428 179.7584 0.3435 -179.4196 178.7439 1.0774 0.2408 -177.4258 -145.1396 88.5142 -28.062 37.0269 -89.3193 154.1045 -4.1981 179.5128 173.7768 -2.5123 0.0623 -179.6062 -177.8644 2.4671 -59.0343 118.6263 67.4261 -114.9133 -176.5315 1.1291 70.2814 -172.3262 -49.4966 -113.367 4.0253 126.855 1.1934 -179.0534 -175.2956 4.4576 179.293 -0.8993 -1.0409 178.7668 -117.9224 0.7442 120.0112 62.2619 -179.0715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.08656099999985 AuxInfo=1/0/N:19,17,15,16,13,11,12,14,18,8,10,9,3,4,5,6,7,2,1/E:(15,16)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,12.2,14.1,17.1,19.4/rA:33P4OOO1OOO1NN2NC3CC3C3CC3C3C3CHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;;s8s11;s11;s3s11;s2s13;s9s14;s9s13;s4s10s12;s16;s12;s15;s15;s17;s8;s8;s19;s19;s19;s3;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.616319 0.000000 7.002205 5.504723 0.000000 6.297067 5.226166 3.389271 0.000000 1.617098 2.544172 7.067967 5.726144 0.000000 1.617079 2.525569 7.813916 6.814280 2.536295 0.000000 1.500742 2.630776 7.827630 7.534084 2.634945 2.630116 0.000000 5.694945 4.547568 2.545419 3.208289 5.398846 6.850735 6.395991 0.000000 5.966798 4.418793 3.647838 4.908471 6.676494 6.141147 6.866100 5.054626 0.000000 5.398290 4.804253 4.729684 2.296033 4.371826 6.193550 6.500038 3.090386 6.297158 0.000000 4.732159 3.238290 2.393349 2.842843 4.877410 5.435750 5.730390 2.478781 2.795122 3.671856 0.000000 4.666331 3.476646 2.840625 2.434778 4.372387 5.624369 5.624489 1.473273 4.289826 2.429818 1.494707 0.000000 3.899675 2.378294 3.654981 3.645687 4.334598 4.314535 5.003103 3.710903 2.417455 4.307076 1.390517 2.502715 0.000000 6.011661 4.449188 1.359242 3.291531 6.255772 6.672466 6.910278 2.859026 2.417523 4.631390 1.390379 2.498884 2.405152 0.000000 2.611165 1.422948 4.912690 4.123999 2.972120 2.959258 3.923120 4.285358 3.761436 4.099509 2.519548 2.933972 1.489445 3.786535 0.000000 6.485960 4.879486 2.390035 4.321072 6.987715 6.916607 7.360943 4.214805 1.351769 5.848118 2.378206 3.755856 2.728540 1.385576 4.216963 0.000000 4.698031 3.209815 4.087649 4.584832 5.421524 4.805475 5.698950 4.807366 1.351913 5.606500 2.378399 3.758355 1.385538 2.728776 2.491274 2.297487 0.000000 5.419186 4.446562 3.473352 1.229434 4.763880 6.151682 6.566249 2.411149 5.057559 1.378829 2.501836 1.529703 3.333758 3.319360 3.565766 4.521286 4.531553 0.000000 7.940500 6.327444 2.839259 5.308593 8.465760 8.366130 8.741830 5.157232 2.412287 7.030225 3.756643 4.994075 4.221632 2.495208 5.709264 1.493587 3.648086 5.668880 0.000000 3.749585 2.771811 3.825484 3.253142 3.392135 4.870068 4.645152 2.050665 4.785167 2.509606 2.139613 1.095411 2.653210 3.351163 2.558099 4.479280 4.007600 2.157378 5.807101 0.000000 2.849199 2.056534 5.707897 4.709504 3.339623 2.553968 4.222724 5.325752 3.944438 4.845630 3.360714 3.930797 2.120438 4.492945 1.096579 4.669006 2.610101 4.343802 6.121747 3.620831 0.000000 2.838285 2.081024 5.022553 3.557950 2.557831 3.280268 4.230419 4.040346 4.526404 3.170520 2.729205 2.628068 2.161273 4.086913 1.093487 4.769144 3.354472 2.890492 6.245694 2.180542 1.745397 0.000000 4.596232 3.318380 5.171506 5.429833 5.504852 4.381332 5.575781 5.785196 2.055269 6.329906 3.379200 4.657703 2.160652 3.813249 2.722771 3.257073 1.085678 5.368277 4.467372 4.744391 2.432934 3.691029 0.000000 5.898689 4.979761 3.469523 3.537959 5.365689 7.139561 6.540898 1.019958 6.025638 2.806900 3.349737 2.051514 4.479606 3.856002 4.798678 5.221610 5.677194 2.595199 6.158794 2.303427 5.847987 4.369837 6.607755 0.000000 5.558365 4.387233 2.777184 4.121524 5.486974 6.819835 6.054236 1.019929 5.010383 3.947768 2.704542 2.050511 3.807078 2.997401 4.409374 4.215845 4.799524 3.309885 5.117647 2.320406 5.479963 4.364192 5.745226 1.626882 0.000000 8.573060 6.976941 2.842719 5.053146 8.934936 8.972987 9.476480 5.332712 3.137490 6.989940 4.117722 5.210363 4.731611 2.817254 6.199194 2.142511 4.289055 5.616029 1.094822 6.145173 6.600064 6.589169 5.135772 6.281487 5.470472 0.000000 8.338211 6.747781 3.917750 6.154235 9.005892 8.606575 9.118753 6.154945 2.478003 7.907471 4.520365 5.871312 4.702602 3.402929 6.148209 2.142166 3.827872 6.548586 1.095734 6.610156 6.402727 6.799490 4.428367 7.166766 6.070324 1.764743 0.000000 8.234600 6.623846 2.843217 5.836567 8.790586 8.825471 8.885672 5.092289 3.137156 7.371234 4.117838 5.210583 4.731589 2.817309 6.199347 2.142464 4.288828 6.052736 1.094707 5.987559 6.734799 6.740652 5.134650 6.076032 4.890464 1.790808 1.764615 0.000000 7.827460 6.285726 0.969546 4.136005 7.980955 8.585905 8.620082 3.446127 3.794211 5.648258 3.207151 3.804719 4.340784 1.935813 5.695943 2.444259 4.516006 4.375875 2.334918 4.777253 6.419585 5.888281 5.570367 4.338108 3.574456 2.202350 3.425807 2.202424 0.000000 4.935713 4.533138 5.152333 3.209075 3.812894 5.913616 5.888810 3.097862 6.671995 1.014855 3.960161 2.585414 4.521380 5.028642 4.119581 6.269998 5.889502 2.105335 7.504533 2.269113 4.944573 3.200026 6.569594 2.622044 3.785119 7.580531 8.382470 7.750870 6.105071 0.000000 6.119891 5.643119 5.448476 2.578689 4.958851 6.772273 7.273384 3.993346 7.019518 1.014543 4.521561 3.383129 5.100819 5.406810 4.841261 6.579745 6.342224 2.089688 7.709847 3.509183 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0.14071 0.16979 1.15978 0.83026 0.89329 0.73660 0.95539 1.11138 0.86060 -0.05359 0.26128 0.22970 1.15913 0.83127 0.82734 0.72461 1.05096 1.04164 1.05385 0.31403 0.29644 0.32224 1.17426 0.81377 0.75290 0.39173 0.91804 0.90134 0.81878 -0.09247 -0.10205 0.18674 1.17422 0.81393 0.72290 0.71160 0.92048 0.88697 0.84293 0.17280 0.14196 0.07140 1.17425 0.81379 0.75161 0.37850 0.89770 0.92186 0.82707 -0.24627 -0.12629 0.14866 1.17427 0.81373 0.76759 0.30290 0.89232 0.88691 0.82320 0.02822 0.04045 0.16630 1.17424 0.81401 0.73275 0.77025 0.85889 0.99001 0.80541 0.08405 0.20352 0.10012 1.17428 0.81394 0.75892 0.33026 0.90146 0.89491 0.81297 -0.00785 0.14456 0.20433 1.17432 0.81399 0.76169 0.52371 0.88386 0.92924 0.81234 0.26097 0.20016 0.22814 1.17452 0.81397 0.79380 0.20877 0.80452 0.83331 0.85513 0.06426 0.09829 0.11874 1.17414 0.81427 0.72319 0.72362 0.89109 0.94426 0.92552 0.15666 0.29205 0.19976 0.52528 0.21335 0.51673 0.22581 0.51950 0.22092 0.52245 0.21213 0.51295 0.22559 0.50902 0.23001 0.51137 0.25088 0.50703 0.20714 0.51216 0.25875 0.49367 0.13875 0.49664 0.18434 0.49068 0.17713 0.46489 0.12354 0.46526 0.12423 -4.1363 -4.2614 -0.7461 5.9854 -94.0124 -114.1895 -123.1254 20.7631 25.5621 -5.6632 16.4300 -3.7470 -12.6830 20.7631 25.5621 -5.6632 4.5807 -97.1203 -0.9688 -24.9455 -9.2453 -78.9135 41.7357 -10.4038 -2.4842 22.0973 -3883.8234 -1861.5255 -604.7055 264.8124 559.7254 68.3821 56.2665 70.1765 -21.2419 -1208.5426 -1061.8151 -434.3874 -73.5801 47.4180 36.6739 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 0 277.08656099999985 AuxInfo=1/0/N:19,17,15,16,13,11,12,14,18,8,10,9,3,4,5,6,7,2,1/E:(15,16)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,12.2,14.1,17.1,19.4/rA:33P4OOO1OOO1NN2NC3CC3C3CC3C3C3CHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;;s8s11;s11;s3s11;s2s13;s9s14;s9s13;s4s10s12;s16;s12;s15;s15;s17;s8;s8;s19;s19;s19;s3;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.701365 0.000000 6.909681 5.480662 0.000000 6.133933 5.287535 3.342258 0.000000 1.737316 2.624763 6.659040 5.101862 0.000000 1.735080 2.774692 8.023822 6.996427 2.613676 0.000000 1.578229 2.774692 7.730172 7.263451 2.846743 2.806534 0.000000 5.186732 4.224824 2.723187 3.080674 4.737477 6.627186 5.750846 0.000000 6.335388 4.669964 3.705129 5.381191 6.743846 6.823268 7.356113 5.169496 0.000000 4.318496 4.025150 4.925719 2.328521 2.963571 5.079745 5.509725 3.523165 6.015452 0.000000 4.638228 3.156311 2.432430 3.115836 4.554284 5.619909 5.653360 2.500013 2.876862 3.498929 0.000000 4.262478 3.206307 2.935865 2.499566 3.763490 5.487732 5.170242 1.467944 4.407909 2.487552 1.531158 0.000000 4.043782 2.451607 3.706241 4.095793 4.296227 4.697050 5.207407 3.752752 2.449935 3.919463 1.427463 2.573179 0.000000 6.011070 4.456061 1.401966 3.500447 5.965293 6.967471 6.944420 2.990285 2.438883 4.601116 1.418857 2.592805 2.416140 0.000000 2.799033 1.520062 5.002231 4.574761 3.126507 3.224580 4.172511 4.363245 3.780638 3.574932 2.576783 3.032825 1.504540 3.828876 0.000000 6.718126 5.056092 2.449938 4.683103 6.905076 7.461363 7.676536 4.378060 1.362651 5.748587 2.477814 3.901414 2.784595 1.428581 4.281632 0.000000 5.084621 3.470348 4.149052 5.109012 5.561738 5.472547 6.192438 4.890594 1.360209 5.217967 2.453531 3.864563 1.414926 2.747805 2.497134 2.330529 0.000000 4.886459 4.129190 3.567106 1.265204 3.879266 5.829169 6.003231 2.533304 5.146628 1.386414 2.533233 1.574099 3.370658 3.399702 3.587605 4.644393 4.602422 0.000000 8.205828 6.536799 2.902080 5.603484 8.377032 8.968784 9.099596 5.349499 2.461249 7.022142 3.865455 5.150780 4.299188 2.558414 5.794523 1.514711 3.708488 5.811280 0.000000 3.217187 2.360683 3.938495 3.349593 2.816670 4.566851 4.080528 2.073704 4.839013 2.489823 2.133071 1.102970 2.649001 3.418406 2.597892 4.582896 4.037454 2.181657 5.935738 0.000000 3.152298 2.126100 5.844200 5.490529 3.745072 3.021769 4.517007 5.441361 3.918787 4.473084 3.477578 4.117252 2.159024 4.565339 1.102771 4.721511 2.562968 4.581183 6.191660 3.690738 0.000000 2.896029 2.142548 5.183363 4.003224 2.598047 3.219773 4.405205 4.350097 4.477102 2.682868 2.863061 2.918570 2.180056 4.171851 1.104350 4.813936 3.288275 2.995274 6.302632 2.512620 1.801312 0.000000 5.128265 3.655974 5.244829 5.997504 5.800792 5.203610 6.245972 5.854917 2.086154 5.840227 3.451707 4.753167 2.183231 3.844037 2.692335 3.304541 1.096584 5.423550 4.547216 4.751657 2.287067 3.548118 0.000000 5.217842 4.566425 3.671942 3.455816 4.601921 6.742201 5.624203 1.024109 6.149081 3.546053 3.400214 2.094645 4.540645 4.007621 4.899108 5.398495 5.770614 2.844509 6.364241 2.351618 5.996763 4.762609 6.680299 0.000000 6.139824 5.069795 2.051770 2.930648 5.648717 7.510984 6.757419 1.024883 5.160666 4.026514 2.765611 2.094622 4.164469 2.774087 5.007660 4.152446 5.133051 2.818901 4.887112 2.962704 6.051732 4.987354 6.174759 1.718070 0.000000 8.782807 7.163981 2.931801 5.351322 8.754381 9.521332 9.763394 5.586953 3.203756 7.047642 4.259050 5.405185 4.835874 2.915821 6.300276 2.192482 4.370948 5.795832 1.109792 6.311353 6.740443 6.643755 5.230933 6.572062 4.981704 0.000000 8.680599 6.989880 3.978372 6.511886 8.989544 9.296767 9.587415 6.323538 2.496785 7.806705 4.612191 6.010384 4.752811 3.446527 6.193995 2.134639 3.855284 6.673941 1.100177 6.706787 6.410796 6.788787 4.478000 7.345193 5.932514 1.782154 0.000000 8.510713 6.851659 2.906380 6.029277 8.736600 9.435237 9.243180 5.279884 3.210912 7.469581 4.230061 5.368609 4.830688 2.893187 6.328417 2.186674 4.376120 6.203367 1.107987 6.141826 6.810010 6.884482 5.244255 6.258495 4.763650 1.796269 1.788177 0.000000 7.825292 6.340882 0.988669 4.006189 7.608468 8.879234 8.656849 3.672509 3.850974 5.787700 3.259434 3.908743 4.393290 1.983515 5.775983 2.495606 4.574710 4.418205 2.395053 4.912804 6.531087 5.991267 5.644106 4.587923 2.906731 2.211760 3.491575 2.331303 0.000000 3.376717 3.357260 5.421660 3.257613 1.941406 4.198148 4.544867 3.706156 6.178424 1.028259 3.671955 2.645393 3.863062 4.951504 3.194583 6.058410 5.217983 2.123850 7.428677 2.196481 4.071647 2.331491 5.728375 3.638190 4.416524 7.592362 8.164699 7.838117 6.339797 0.000000 5.086544 4.935881 5.594273 2.553558 3.586052 5.641423 6.304705 4.373567 6.727067 1.021212 4.362617 3.429232 4.750760 5.352519 4.371225 6.455540 5.965279 2.070774 7.663049 3.510025 5.157543 3.374341 6.544344 4.334728 4.753881 7.569604 8.439375 8.170708 6.384921 1.771699 0.000000 2.327703 3.539563 7.557487 5.748389 0.990100 2.842781 3.141538 5.533538 7.704955 3.480684 5.511923 4.638341 5.260980 6.915833 4.038018 7.874096 6.505140 4.579670 9.342608 3.721960 4.543705 3.433030 6.689473 5.271978 6.440865 9.688224 9.959509 9.709065 8.510933 2.492412 3.890515 0.000000 2.323620 3.332170 8.733631 7.923369 3.499801 0.991805 2.927784 7.373477 7.282698 6.052505 6.326991 6.291202 5.319999 7.629308 3.911207 8.018850 5.940325 6.750294 9.504736 5.349350 3.543940 4.085639 5.541112 7.498377 8.271428 10.131173 9.757339 9.944777 9.569714 5.161672 6.631885 3.657522 0.000000 0.5345810 0.2140651 0.1771592 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 54396 LenC2= 9438 LenP2D= 30089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.61D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 218 218 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1306.25760729969 -1306.02402272904 0.233584570644 -1306.59501485944 -0.570992130398 -1306.67536213006 -0.080347270621 -1306.88054672490 -0.205184594834 -1306.89301397607 -0.012467251179 -1306.89551879284 -0.002504816764 -1306.89588963855 -0.000370845711 -1306.89594315386 -0.000053515307 -1306.89594736521 -0.000004211354 -1306.89598193476 -0.000034569545 -1306.89598161807 0.000000316688 -1306.89598240271 -0.000000784645 -1306.89598251254 -0.000000109828 -1306.89598254325 -0.000000030706 -1306.89598254503 -0.000000001784 -1306.89598254520 -0.000000000170 -1306.89598254516 0.000000000039 -1306.89598254522 -0.000000000055 -1306.89598255 19 1.303532550505e+03 -6.474319991934e+03 2.164346079571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62735626e+00 -1.67655919e+00 -2.93549814e-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 15 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004301258 0.010538737 0.009866818 0.019060628 0.007105724 0.025173456 0.004213602 -0.020584641 0.007024316 0.030111837 0.001592444 -0.030479912 0.002835701 -0.061884709 -0.015407691 -0.013042979 0.028180981 -0.052448802 -0.044191524 0.019718349 0.068928745 -0.001653754 -0.008636726 0.013842267 -0.003087999 0.003323922 -0.002002513 -0.008905848 -0.009808557 0.003130877 -0.005284650 -0.024595554 0.011249831 -0.004723082 -0.008787153 0.013304165 -0.006689903 -0.002723599 -0.000503722 -0.005247099 -0.001536523 -0.002965935 0.022138338 -0.000324568 -0.036731517 0.016776386 0.033047687 -0.006780503 -0.002035944 0.021636083 -0.009250583 -0.022252552 0.001535359 0.012244968 0.005299694 0.003933116 -0.000203937 -0.015347999 0.006097115 -0.009997081 -0.001700898 0.005204146 -0.005438552 0.000140657 -0.008492565 0.000861111 -0.006668397 0.003376138 -0.003383706 0.000569666 -0.012831847 -0.000498882 0.006570974 0.009390209 0.007718021 0.008653633 -0.004600977 -0.002270057 -0.002507409 0.002121103 -0.001514513 0.005793694 -0.000640305 0.008600488 0.018371314 0.008508092 0.000775818 -0.003391757 0.002257374 0.002592599 0.004570336 -0.002376085 -0.004330219 -0.000641774 -0.004888485 0.001410283 -0.002034150 0.005145717 -0.002515638 0.068928745 0.016297022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1306.96600355979 -1306.96601329397 -0.000009734184 -1306.96601238282 0.000000911154 -1306.96601344975 -0.000001066936 -1306.96601347130 -0.000000021550 -1306.96601347971 -0.000000008405 -1306.96601348067 -0.000000000965 -1306.96601348075 -0.000000000081 -1306.96601348077 -0.000000000021 -1306.96601348 9 1.301578473992e+03 -6.435899725811e+03 2.146243181457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -76.554988 -18.836767 -18.828641 -18.825074 -18.803803 -18.781088 -18.726951 -14.015064 -14.003572 -13.966389 -9.995912 -9.983694 -9.981058 -9.954702 -9.946278 -9.939273 -9.937955 -9.934998 -9.907240 -6.523394 -4.739915 -4.739740 -4.739075 -1.021131 -0.984968 -0.969949 -0.962587 -0.938675 -0.914792 -0.873481 -0.822154 -0.804456 -0.756989 -0.720077 -0.688380 -0.639195 -0.635163 -0.607857 -0.574727 -0.561961 -0.531375 -0.522995 -0.510835 -0.496197 -0.488919 -0.475801 -0.450042 -0.435289 -0.432030 -0.419628 -0.409416 -0.404688 -0.400216 -0.392058 -0.381206 -0.368026 -0.362023 -0.355729 -0.352764 -0.347037 -0.340103 -0.334661 -0.332031 -0.327236 -0.320431 -0.312546 -0.309653 -0.288622 -0.278993 -0.271331 -0.251401 -0.225396 -0.216203 -0.210358 -0.204150 -0.167981 -0.099122 -0.067377 -0.049352 -0.022887 -0.015739 -0.005405 0.021775 0.028022 0.044945 0.052868 0.068785 0.074656 0.090817 0.093253 0.100047 0.104122 0.115405 0.133568 0.137431 0.144799 0.150086 0.160402 0.167066 0.168861 0.179685 0.181754 0.186477 0.198606 0.211380 0.223224 0.231726 0.246208 0.249583 0.256539 0.270413 0.284020 0.289870 0.301161 0.315966 0.319489 0.324169 0.341409 0.349357 0.352780 0.361665 0.369987 0.378292 0.381792 0.393719 0.402987 0.409983 0.413980 0.419256 0.432219 0.437989 0.441605 0.459629 0.469536 0.477317 0.479760 0.491798 0.506978 0.513482 0.523972 0.538671 0.548138 0.566313 0.573008 0.586188 0.595269 0.603363 0.612234 0.617495 0.635563 0.656109 0.659866 0.688491 0.717613 0.721908 0.734357 0.742433 0.749523 0.757929 0.774789 0.780921 0.793536 0.799998 0.803019 0.814087 0.824210 0.843560 0.853193 0.863476 0.886405 0.895052 0.907941 0.932546 0.941504 0.969522 0.972188 0.989410 1.010092 1.045802 1.053326 1.067048 1.088281 1.100435 1.108407 1.128526 1.145488 1.155730 1.178505 1.200645 1.227952 1.241255 1.271513 1.308224 1.347690 1.359706 1.421111 1.454490 1.475433 1.489757 1.562413 1.713800 1.742196 1.757383 4.554747 4.581277 4.675067 6.117592 22.319278 22.487947 22.547550 22.577135 22.606536 22.641898 22.662661 22.672762 22.761253 31.469322 31.508174 31.528040 41.347755 41.389940 41.448683 41.515588 41.518468 41.570660 166.460765 106.133724 29.118573 29.117936 29.117343 29.116415 29.118522 29.117580 22.045532 22.045928 22.048520 15.957953 15.957619 15.954574 15.954888 15.957504 15.953740 15.953789 15.953454 15.955388 15.610462 14.677494 14.678004 14.675147 2.502385 2.557668 2.757929 2.703042 2.486907 2.864839 1.856953 2.106747 1.800565 1.726957 1.780326 1.606950 1.647283 1.971512 2.007612 1.720032 1.604188 1.940702 1.714586 1.780896 1.613424 1.497647 1.471753 1.289764 2.218086 1.394585 1.369578 1.542945 1.629506 1.264305 2.068418 1.512006 1.459238 2.291506 1.394241 1.531617 1.933629 1.860159 2.071914 1.965692 2.107469 1.708824 2.038315 2.146352 2.239131 2.252121 2.323504 1.512257 1.988567 1.773058 1.948371 2.102334 1.910756 3.002187 2.013737 1.888047 2.476894 2.191410 2.448123 1.568226 2.058733 1.865291 2.372500 1.917758 1.550757 1.478384 1.882221 1.517551 1.610587 1.398647 1.495314 1.352847 1.453784 1.530533 1.490754 1.773435 1.563043 1.567067 1.589387 1.638580 1.920020 1.705596 1.677876 1.516604 1.281741 1.686338 1.558469 1.494309 1.511833 1.712908 1.547817 1.656079 1.550824 1.817756 1.572094 2.202467 2.057909 2.122636 2.152622 2.538708 2.231245 2.359922 2.040195 2.339081 2.351007 2.444874 2.420933 1.882095 1.921533 2.255256 2.380052 2.025857 2.282719 2.350236 2.811809 2.032044 2.237349 1.995300 2.628079 2.255489 3.029620 2.982074 2.727502 2.378132 2.545806 2.149473 2.314830 2.181906 2.295563 2.270873 2.461974 2.568359 2.586093 2.342069 2.549405 2.579018 2.706963 2.537793 2.758948 2.900558 2.651602 2.923959 2.681885 2.966297 2.700058 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0.26486 0.32149 0.16935 1.13251 0.85926 0.94427 0.97015 1.00377 1.25943 1.11753 0.32942 0.49423 0.39896 1.13227 0.85947 0.94434 0.90314 1.00993 1.20302 1.25146 0.22604 0.43221 0.47991 1.13252 0.85919 0.97427 0.84432 1.09134 1.14640 1.14051 0.27248 0.39334 0.39529 1.13233 0.85959 0.93031 0.95372 1.12550 1.02991 1.29000 0.47430 0.37999 0.57017 1.13239 0.85947 0.94003 0.95279 1.16024 1.16426 1.10481 0.42939 0.44574 0.48091 1.13277 0.85897 0.97517 0.99671 1.11605 1.18115 1.00422 0.44405 0.49014 0.36618 1.15928 0.83114 0.82996 0.79594 0.97908 1.11622 0.98923 0.18053 0.40256 0.30327 1.15978 0.83029 0.89133 0.74330 0.95859 1.08496 0.87762 -0.03583 0.26717 0.22831 1.15916 0.83123 0.82619 0.74719 0.98640 1.06922 1.07745 0.20061 0.38512 0.38158 1.17438 0.81378 0.75686 0.41493 0.89599 0.87728 0.80906 -0.11312 -0.06954 0.12960 1.17430 0.81398 0.72244 0.69124 0.93902 0.85509 0.81952 0.20522 0.10765 0.04240 1.17433 0.81387 0.75067 0.41940 0.87784 0.89749 0.83312 -0.18499 -0.11161 0.11487 1.17440 0.81377 0.76397 0.40516 0.88304 0.85252 0.80617 0.01007 0.02875 0.15798 1.17442 0.81396 0.74003 0.76635 0.82880 0.99807 0.75652 0.08755 0.25485 0.08986 1.17437 0.81401 0.76022 0.35873 0.89619 0.86302 0.80882 -0.02541 0.14423 0.19668 1.17438 0.81404 0.76201 0.53277 0.87425 0.90291 0.82114 0.25320 0.19825 0.23175 1.17464 0.81400 0.78986 0.27444 0.83406 0.81562 0.79852 0.01299 0.14568 0.15163 1.17418 0.81431 0.72137 0.73616 0.87365 0.93778 0.92699 0.14584 0.27393 0.22061 0.51687 0.22392 0.51400 0.24200 0.51070 0.23033 0.51758 0.22932 0.50306 0.22394 0.48755 0.18233 0.50589 0.26579 0.50454 0.21376 0.50538 0.25336 0.47929 0.13925 0.47616 0.12494 0.48985 0.19081 0.46407 0.12281 0.46658 0.13247 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 P O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H 1.398785 -0.509530 -0.441800 -0.249653 -0.745817 -0.670037 -0.565396 -0.587209 -0.005520 -0.664135 0.310787 -0.370867 0.415014 0.104159 -0.510405 0.009147 -0.564696 0.188556 -0.824820 0.259207 0.244001 0.258977 0.253100 0.272995 0.330128 0.228321 0.281695 0.241262 0.381455 0.398898 0.319342 0.413113 0.400943 0.00000 -9.85426709e-01 -2.88925822e-01 -1.08161839e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5047 -0.7344 -2.7492 3.7909 -94.1201 -117.3803 -127.7917 10.5587 21.4087 -3.2710 18.9772 -4.2829 -14.6943 10.5587 21.4087 -3.2710 110.1335 -0.4910 -43.6695 -54.2530 28.6410 -47.2482 55.6655 -3.4049 -5.6165 4.4962 -4353.6827 -1965.6856 -734.7845 -225.2057 375.2240 -190.5544 91.1973 4.2705 67.3720 -1055.8871 -1130.2041 -381.8973 -3.2118 85.5064 -93.9467 0 -1306.9660135 7.764E-9 1.588E-5 14.1091144,-3.1842571,-10.9248573,7.8501169,15.9168366,-2.4319231 C01 [X(C9H14N3O6P1)] -0.9854267 -0.2889258 -1.0816184 @ 0.000028476 0.000055076 0.000032715 -0.000061546 -0.000020035 -0.000010796 0.000015958 -0.000002524 0.000011829 -0.000010482 0.000006232 0.000002814 0.000011930 -0.000047550 0.000004452 -0.000013630 0.000019351 0.000025287 -0.000007939 -0.000011067 -0.000010696 -0.000019069 -0.000003237 0.000020859 0.000006880 0.000003914 0.000009851 -0.000001653 -0.000009416 -0.000016651 0.000023828 -0.000011837 0.000000106 -0.000014349 0.000028852 -0.000017760 -0.000022243 -0.000001360 0.000000247 -0.000020498 -0.000004069 -0.000013499 0.000059655 -0.000010612 -0.000031899 0.000003559 0.000001190 -0.000002000 -0.000009087 -0.000001450 0.000010921 0.000017742 -0.000005060 -0.000000223 0.000000097 -0.000001912 -0.000001550 0.000002427 -0.000005445 0.000002372 0.000004398 0.000005127 0.000000667 -0.000013381 0.000004892 0.000004446 0.000002917 0.000000733 0.000000454 -0.000003406 -0.000004986 0.000000341 0.000005323 -0.000004362 -0.000003953 -0.000000530 -0.000003380 0.000009358 0.000002394 -0.000002074 0.000001107 -0.000001824 0.000003456 0.000003053 -0.000001311 -0.000000186 -0.000002952 0.000011931 0.000009247 0.000000596 -0.000004033 0.000002388 0.000000478 0.000004136 0.000005594 -0.000006829 0.000003331 0.000004509 -0.000023145 277.08656099999985 AuxInfo=1/0/N:19,17,15,16,13,11,12,14,18,8,10,9,3,4,5,6,7,2,1/E:(15,16)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,12.2,14.1,17.1,19.4/rA:33P4OOO1OOO1NN2NC3CC3C3CC3C3C3CHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;;s8s11;s11;s3s11;s2s13;s9s14;s9s13;s4s10s12;s16;s12;s15;s15;s17;s8;s8;s19;s19;s19;s3;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000131929 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H14N3O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.08656099999985 0 1 AuxInfo=1/0/N:19,17,15,16,13,11,12,14,18,8,10,9,3,4,5,6,7,2,1/E:(15,16)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,12.2,14.1,17.1,19.4/rA:33P4OOO1OOO1NN2NC3CC3C3CC3C3C3CHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;;s8s11;s11;s3s11;s2s13;s9s14;s9s13;s4s10s12;s16;s12;s15;s15;s17;s8;s8;s19;s19;s19;s3;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10042.inp" -scrdir="/scratch/" chk=000131929-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 000131929 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 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000167 0.000049 0.062290 0.011972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.719241e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1681.1120767588 226 524 226 76 76 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 33 33 33 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 0 277.08656099999985 AuxInfo=1/0/N:19,17,15,16,13,11,12,14,18,8,10,9,3,4,5,6,7,2,1/E:(15,16)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,12.2,14.1,17.1,19.4/rA:33P4OOO1OOO1NN2NC3CC3C3CC3C3C3CHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;;s8s11;s11;s3s11;s2s13;s9s14;s9s13;s4s10s12;s16;s12;s15;s15;s17;s8;s8;s19;s19;s19;s3;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.701365 0.000000 6.909681 5.480662 0.000000 6.133932 5.287535 3.342258 0.000000 1.737315 2.624763 6.659040 5.101863 0.000000 1.735080 2.774692 8.023822 6.996427 2.613675 0.000000 1.578229 2.774692 7.730172 7.263451 2.846742 2.806534 0.000000 5.186732 4.224823 2.723187 3.080675 4.737477 6.627186 5.750847 0.000000 6.335388 4.669964 3.705128 5.381191 6.743846 6.823269 7.356113 5.169495 0.000000 4.318496 4.025150 4.925720 2.328522 2.963571 5.079744 5.509725 3.523166 6.015452 0.000000 4.638227 3.156311 2.432430 3.115836 4.554284 5.619909 5.653361 2.500013 2.876862 3.498929 0.000000 4.262478 3.206307 2.935865 2.499566 3.763491 5.487732 5.170242 1.467943 4.407909 2.487553 1.531158 0.000000 4.043782 2.451606 3.706241 4.095793 4.296227 4.697049 5.207407 3.752751 2.449936 3.919463 1.427463 2.573179 0.000000 6.011070 4.456061 1.401966 3.500447 5.965293 6.967471 6.944420 2.990285 2.438883 4.601115 1.418856 2.592805 2.416140 0.000000 2.799032 1.520061 5.002231 4.574761 3.126507 3.224580 4.172511 4.363245 3.780638 3.574931 2.576783 3.032826 1.504540 3.828876 0.000000 6.718126 5.056091 2.449938 4.683103 6.905076 7.461363 7.676537 4.378059 1.362651 5.748587 2.477814 3.901413 2.784595 1.428581 4.281632 0.000000 5.084621 3.470348 4.149051 5.109012 5.561737 5.472547 6.192438 4.890594 1.360210 5.217966 2.453531 3.864563 1.414926 2.747805 2.497134 2.330530 0.000000 4.886459 4.129190 3.567106 1.265204 3.879267 5.829169 6.003231 2.533304 5.146627 1.386415 2.533233 1.574099 3.370658 3.399702 3.587605 4.644392 4.602422 0.000000 8.205828 6.536798 2.902080 5.603484 8.377032 8.968784 9.099596 5.349499 2.461248 7.022142 3.865455 5.150780 4.299189 2.558414 5.794523 1.514711 3.708488 5.811280 0.000000 3.217188 2.360684 3.938495 3.349593 2.816671 4.566852 4.080528 2.073704 4.839013 2.489823 2.133071 1.102970 2.649001 3.418406 2.597893 4.582896 4.037454 2.181657 5.935738 0.000000 3.152298 2.126100 5.844200 5.490530 3.745073 3.021769 4.517007 5.441361 3.918787 4.473084 3.477578 4.117252 2.159024 4.565339 1.102772 4.721511 2.562968 4.581183 6.191661 3.690739 0.000000 2.896029 2.142549 5.183363 4.003223 2.598047 3.219774 4.405206 4.350097 4.477102 2.682867 2.863061 2.918570 2.180056 4.171851 1.104350 4.813936 3.288275 2.995274 6.302631 2.512620 1.801313 0.000000 5.128265 3.655973 5.244829 5.997504 5.800792 5.203610 6.245972 5.854916 2.086154 5.840226 3.451706 4.753167 2.183231 3.844037 2.692335 3.304542 1.096584 5.423550 4.547217 4.751657 2.287066 3.548118 0.000000 5.217841 4.566425 3.671942 3.455817 4.601921 6.742200 5.624203 1.024110 6.149081 3.546053 3.400214 2.094644 4.540645 4.007621 4.899107 5.398495 5.770614 2.844509 6.364241 2.351618 5.996764 4.762608 6.680298 0.000000 6.139824 5.069795 2.051770 2.930649 5.648717 7.510984 6.757419 1.024883 5.160666 4.026515 2.765611 2.094622 4.164469 2.774087 5.007660 4.152445 5.133051 2.818901 4.887112 2.962703 6.051732 4.987354 6.174759 1.718071 0.000000 8.782807 7.163980 2.931801 5.351322 8.754381 9.521332 9.763394 5.586952 3.203756 7.047642 4.259049 5.405185 4.835874 2.915821 6.300276 2.192481 4.370948 5.795831 1.109792 6.311353 6.740443 6.643754 5.230933 6.572062 4.981704 0.000000 8.680599 6.989880 3.978372 6.511887 8.989544 9.296767 9.587415 6.323538 2.496784 7.806705 4.612191 6.010384 4.752811 3.446527 6.193995 2.134639 3.855284 6.673941 1.100178 6.706787 6.410796 6.788787 4.478000 7.345193 5.932514 1.782154 0.000000 8.510714 6.851659 2.906379 6.029277 8.736600 9.435237 9.243180 5.279884 3.210913 7.469581 4.230062 5.368609 4.830689 2.893188 6.328418 2.186675 4.376121 6.203367 1.107987 6.141827 6.810011 6.884482 5.244256 6.258496 4.763650 1.796269 1.788177 0.000000 7.825292 6.340882 0.988669 4.006189 7.608469 8.879235 8.656850 3.672508 3.850974 5.787700 3.259434 3.908743 4.393290 1.983515 5.775983 2.495606 4.574710 4.418205 2.395053 4.912804 6.531087 5.991266 5.644106 4.587924 2.906731 2.211759 3.491575 2.331303 0.000000 3.376717 3.357261 5.421660 3.257613 1.941407 4.198148 4.544867 3.706156 6.178424 1.028259 3.671955 2.645393 3.863061 4.951503 3.194583 6.058409 5.217983 2.123850 7.428677 2.196481 4.071647 2.331491 5.728374 3.638190 4.416525 7.592362 8.164699 7.838117 6.339797 0.000000 5.086543 4.935881 5.594273 2.553558 3.586052 5.641423 6.304705 4.373567 6.727067 1.021212 4.362616 3.429232 4.750760 5.352518 4.371225 6.455539 5.965278 2.070774 7.663049 3.510025 5.157543 3.374340 6.544343 4.334728 4.753882 7.569604 8.439375 8.170708 6.384922 1.771698 0.000000 2.327703 3.539563 7.557487 5.748388 0.990100 2.842781 3.141538 5.533538 7.704955 3.480683 5.511922 4.638341 5.260980 6.915832 4.038017 7.874096 6.505139 4.579670 9.342608 3.721960 4.543705 3.433030 6.689473 5.271977 6.440865 9.688224 9.959509 9.709065 8.510933 2.492412 3.890514 0.000000 2.323620 3.332170 8.733631 7.923369 3.499800 0.991806 2.927783 7.373477 7.282698 6.052504 6.326990 6.291201 5.319998 7.629308 3.911207 8.018850 5.940324 6.750294 9.504736 5.349351 3.543940 4.085639 5.541112 7.498377 8.271428 10.131173 9.757339 9.944778 9.569714 5.161672 6.631884 3.657522 0.000000 C9H14N3O6P 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 0 277.08656099999985 AuxInfo=1/0/N:19,17,15,16,13,11,12,14,18,8,10,9,3,4,5,6,7,2,1/E:(15,16)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,12.2,14.1,17.1,19.4/rA:33P4OOO1OOO1NN2NC3CC3C3CC3C3C3CHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;;s8s11;s11;s3s11;s2s13;s9s14;s9s13;s4s10s12;s16;s12;s15;s15;s17;s8;s8;s19;s19;s19;s3;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5345811 0.2140651 0.1771592 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= 54396 LenC2= 9438 LenP2D= 30089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.61D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1306.33808939405 -1305.49647593852 0.841613455535 -1306.33303184749 -0.836555908976 -1303.78708812427 2.545943723220 -1306.74413073833 -2.957042614054 -1306.86664776327 -0.122517024945 -1306.95032795588 -0.083680192605 -1306.96034317923 -0.010015223358 -1306.96588607169 -0.005542892459 -1306.96606355133 -0.000177479634 -1306.96609350807 -0.000029956741 -1306.96609819081 -0.000004682746 -1306.96601712439 0.000081066424 -1306.96601671585 0.000000408536 -1306.96601742787 -0.000000712016 -1306.96601749670 -0.000000068832 -1306.96601754531 -0.000000048606 -1306.96601754647 -0.000000001166 -1306.96601754661 -0.000000000137 -1306.96601754660 0.000000000008 -1306.96601754666 -0.000000000058 -1306.96601755 21 1.301578434100e+03 -6.435899533195e+03 2.146243004789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858043. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.29D+02 7.55D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.52D+02 2.61D+00. 99 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 3.43D-01 5.32D-02. 99 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 3.23D-04 2.13D-03. 82 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 5.40D-08 2.40D-05. 14 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.79D-12 2.69D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.29D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 495 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.228 5.142 157.454 -4.862 8.684 120.859 405.395 -3.162 292.614 -4.406 28.667 237.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2560.300S 2017-07-15T22:37:06.000+02:00 -76.55499 -18.83677 -18.82864 -18.82506 -18.80381 -18.78110 -18.72694 -14.01505 -14.00358 -13.96637 -9.99590 -9.98370 -9.98108 -9.95471 -9.94627 -9.93929 -9.93796 -9.93502 -9.90724 -6.52340 -4.73992 -4.73974 -4.73908 -1.02113 -0.98498 -0.96995 -0.96259 -0.93867 -0.91480 -0.87349 -0.82215 -0.80445 -0.75700 -0.72008 -0.68839 -0.63919 -0.63517 -0.60786 -0.57473 -0.56196 -0.53138 -0.52299 -0.51084 -0.49620 -0.48891 -0.47581 -0.45004 -0.43529 -0.43203 -0.41962 -0.40942 -0.40469 -0.40022 -0.39206 -0.38120 -0.36803 -0.36202 -0.35573 -0.35277 -0.34704 -0.34010 -0.33466 -0.33203 -0.32724 -0.32044 -0.31255 -0.30965 -0.28862 -0.27900 -0.27133 -0.25141 -0.22539 -0.21621 -0.21037 -0.20415 -0.16797 -0.09912 -0.06738 -0.04936 -0.02289 -0.01573 -0.00541 0.02177 0.02802 0.04494 0.05287 0.06878 0.07467 0.09082 0.09326 0.10005 0.10412 0.11540 0.13355 0.13742 0.14480 0.15008 0.16040 0.16706 0.16885 0.17969 0.18176 0.18647 0.19860 0.21138 0.22320 0.23171 0.24618 0.24957 0.25654 0.27037 0.28402 0.28984 0.30115 0.31597 0.31948 0.32417 0.34139 0.34934 0.35276 0.36163 0.36996 0.37828 0.38180 0.39370 0.40295 0.40998 0.41399 0.41925 0.43221 0.43801 0.44157 0.45965 0.46952 0.47731 0.47976 0.49181 0.50698 0.51346 0.52397 0.53868 0.54815 0.56630 0.57299 0.58619 0.59527 0.60336 0.61224 0.61745 0.63557 0.65610 0.65987 0.68847 0.71762 0.72190 0.73436 0.74243 0.74952 0.75792 0.77479 0.78090 0.79353 0.79999 0.80303 0.81408 0.82420 0.84357 0.85319 0.86347 0.88637 0.89502 0.90794 0.93254 0.94151 0.96952 0.97219 0.98938 1.01007 1.04580 1.05332 1.06703 1.08827 1.10044 1.10840 1.12852 1.14547 1.15573 1.17847 1.20062 1.22788 1.24125 1.27151 1.30822 1.34768 1.35972 1.42110 1.45447 1.47544 1.48977 1.56243 1.71377 1.74220 1.75736 4.55475 4.58127 4.67506 6.11758 22.31927 22.48795 22.54754 22.57713 22.60653 22.64189 22.66266 22.67275 22.76124 31.46934 31.50820 31.52803 41.34775 41.38994 41.44868 41.51559 41.51846 41.57067 166.46076 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 P O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H 1.398890 -0.509506 -0.441729 -0.249642 -0.745893 -0.670068 -0.565371 -0.587164 -0.005464 -0.664096 0.310806 -0.370924 0.414879 0.104024 -0.510376 0.009148 -0.564580 0.188580 -0.824849 0.259163 0.244009 0.258973 0.253075 0.272980 0.330109 0.228324 0.281693 0.241270 0.381458 0.398880 0.319326 0.413126 0.400950 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 P O O O O O O N N N C C C C C C C C C 1.398890 -0.509506 -0.060272 -0.249642 -0.332767 -0.269119 -0.565371 0.015926 -0.005464 0.054110 0.310806 -0.111761 0.414879 0.104024 -0.007395 0.009148 -0.311506 0.188580 -0.073562 0.00000 1.03981009e+00 1.83006111e-02 -1.06901287e+00 2.32227790e+02 5.14174955e+00 1.57453879e+02 -4.86213465e+00 8.68412233e+00 1.20859347e+02 -6.4211 -3.2983 0.0016 0.0017 0.0020 6.2264 25.5113 46.4707 54.2378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4316 46.4468 54.2275 61.1147 80.7132 101.9037 104.7063 132.8169 136.8904 167.6346 175.9539 183.3330 215.7334 233.9313 244.0110 251.0827 272.4046 293.4716 309.1259 315.1807 327.6811 331.6009 340.4960 351.9096 368.6449 390.0943 399.9436 414.0624 511.1220 515.2420 518.4606 569.5906 589.6051 613.8281 623.5306 642.7046 655.9528 680.8944 705.8347 727.8683 736.6839 763.1174 771.4846 787.0250 837.2654 861.3081 901.9759 908.8684 950.3510 993.2241 1002.9941 1041.6050 1045.8187 1053.2578 1087.1077 1097.4272 1106.9772 1177.1484 1198.7378 1206.1724 1225.1916 1246.8505 1263.3925 1296.2413 1315.0773 1344.5947 1361.9179 1385.3214 1400.0040 1401.7104 1453.0435 1475.5044 1479.1516 1482.8265 1544.4799 1589.3648 1625.7682 1632.4971 1651.4734 2957.5419 3020.8226 3031.6169 3049.1376 3089.4118 3116.8185 3121.6929 3389.3820 3456.7390 3585.4848 3589.9999 3594.6516 3598.4261 3605.4027 6.3283 6.8785 4.6138 7.3362 5.3845 6.8285 6.0883 4.1278 6.8590 2.4671 2.0469 1.4852 3.4044 3.5651 1.3154 2.6015 3.2960 4.4134 2.5503 2.2106 2.4497 1.6392 3.9496 3.1255 5.5038 2.1589 5.0123 5.5558 3.2719 5.0200 4.6991 4.0485 4.7366 3.3153 1.5958 7.7839 1.8349 2.8263 8.9624 4.3882 8.3906 2.7700 1.7901 3.2232 4.3101 6.3242 2.9075 1.6299 2.0954 1.6525 1.3022 1.5505 3.0416 1.3829 2.4720 2.8578 2.4986 1.7390 1.2327 2.1079 1.7548 2.1077 3.1291 1.6010 2.3962 3.5045 1.4191 1.6837 2.5424 1.3368 1.4108 1.3731 1.3368 1.0966 6.0396 6.9099 1.7884 1.3708 1.5473 1.0413 1.0573 1.0966 1.0845 1.1082 1.0945 1.0916 1.0547 1.0446 1.0659 1.0663 1.0985 1.0968 1.0661 0.0024 0.0087 0.0080 0.0161 0.0207 0.0418 0.0393 0.0429 0.0757 0.0408 0.0373 0.0294 0.0934 0.1149 0.0461 0.0966 0.1441 0.2240 0.1436 0.1294 0.1550 0.1062 0.2698 0.2280 0.4407 0.1936 0.4724 0.5612 0.5036 0.7852 0.7442 0.7739 0.9701 0.7360 0.3655 1.8944 0.4652 0.7720 2.6308 1.3698 2.6829 0.9504 0.6277 1.1763 1.7802 2.7642 1.3937 0.7933 1.1150 0.9605 0.7718 0.9911 1.9601 0.9039 1.7213 2.0279 1.8039 1.4197 1.0437 1.8068 1.5520 1.9306 2.9427 1.5850 2.4416 3.7330 1.5509 1.9037 2.9359 1.5476 1.7550 1.7612 1.7232 1.4206 8.4883 10.2841 2.7851 2.1524 2.4864 5.3663 5.6848 5.9379 5.9408 6.2318 6.2646 6.2678 7.1387 7.3542 8.0735 8.0968 8.3629 8.3679 8.1648 4.3803 1.3407 1.1048 1.0887 1.2160 3.7674 6.8873 1.2136 3.0351 10.4065 40.6430 0.5301 14.5832 1.2504 66.5416 44.5355 24.5007 2.5268 18.5399 19.3064 35.8372 63.7354 12.2041 73.6674 44.2505 56.2417 38.8553 15.0988 15.0417 1.9683 5.6557 17.5350 38.9088 15.2219 85.5963 21.7427 199.3466 30.2227 200.4616 84.5483 92.7437 81.4941 105.4775 28.4047 14.4564 342.9046 12.6681 17.3873 7.4706 3.2646 28.4906 4.7375 26.6995 44.4092 69.6245 194.9602 47.7413 153.9399 4.8400 71.4288 8.9707 18.6638 20.3337 27.0507 83.1506 22.2095 29.0187 71.8213 39.5294 9.7297 6.7812 13.0773 10.1487 15.5053 4.6671 31.7077 141.5382 46.6040 199.8179 22.5089 16.0399 17.7968 9.0186 6.0524 3.8373 17.0144 214.8457 14.3140 60.9608 89.5250 12.1270 62.8123 69.9246 15 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.02 0.01 -0.03 0.03 -0.09 -0.17 -0.01 0.11 0.32 -0.11 0.19 -0.18 0.10 -0.28 -0.06 -0.04 0.08 -0.07 0.02 -0.02 0.06 0.05 0.00 0.01 -0.01 0.02 0.00 -0.02 0.03 -0.03 0.00 0.01 0.02 -0.01 0.01 0.01 0.00 0.03 0.01 0.01 -0.01 0.04 0.01 0.00 0.05 0.02 -0.03 -0.07 0.01 -0.03 0.06 -0.02 0.03 0.01 0.00 0.05 -0.02 -0.01 0.05 0.03 0.02 0.00 0.06 -0.06 0.11 -0.10 -0.05 0.07 -0.10 -0.01 -0.06 0.04 0.02 -0.04 0.09 0.01 0.00 0.06 -0.02 -0.01 -0.01 0.03 0.04 0.08 0.08 -0.03 -0.02 -0.01 0.25 0.58 -0.09 0.14 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