Gaussian 09 GINC-KIMIK2073 CBGUSER 000208625 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.1769999999998 0 1 AuxInfo=1/0/N:22,24,13,17,20,14,10,16,11,15,18,12,19,21,23,8,9,7,3,1,5,6,4,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:41OOO1OO1O1NNNCC3CCC3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s1s10s11;s7s10;s11;s7;s14s15;s2s14;s3s15;s5s16;s18;s4s19s20;s20;s2s6s9;s4;s10;s12;s13;s13;s17;s17;s8;s8;s1;s22;s22;s22;s24;s24;s24;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2305.inp" -scrdir="/scratch/" chk=000208625.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208625 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 16 16 16 16 16 16 14 14 14 12 12 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 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 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 0 0 0 0 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 19 20 20 22 22 22 24 24 24 12 33 17 23 18 21 24 19 23 11 13 15 10 31 32 23 40 41 12 13 25 12 14 26 27 28 16 17 16 18 19 29 30 20 21 21 22 34 35 36 37 38 39 1.4208 1.0026 1.4669 1.3771 1.2131 1.365 1.4546 1.2139 1.2228 1.4043 1.4752 1.3702 1.4722 1.0162 1.0152 1.3786 1.0084 1.0077 1.5852 1.5615 1.1249 1.5 1.4007 1.1095 1.1149 1.1124 1.428 1.4827 1.4188 1.4852 1.4584 1.1163 1.1059 1.484 1.5241 1.3622 1.4905 1.1006 1.1013 1.101 1.0947 1.0945 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 12 17 21 11 11 13 10 10 31 23 23 40 8 8 8 12 12 13 7 7 12 1 1 1 10 10 11 7 7 7 10 10 27 11 11 16 7 7 16 14 14 15 2 2 2 14 14 29 3 3 15 5 5 16 18 18 21 4 4 19 20 20 20 34 34 35 2 2 6 4 4 4 37 37 38 1 2 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 33 23 24 13 15 15 31 32 32 40 41 41 12 13 25 13 25 25 12 14 14 10 11 26 11 26 26 10 27 28 27 28 28 16 17 17 16 18 18 15 19 19 14 29 30 29 30 30 15 20 20 16 21 21 21 22 22 19 20 20 34 35 36 35 36 36 6 9 9 37 38 39 38 39 39 110.6996 116.7097 119.4669 114.6421 110.0625 135.2664 111.6017 112.453 108.264 119.9953 121.5772 118.3676 114.679 109.3433 108.9128 107.0375 107.2313 109.5351 109.8725 108.1621 141.9384 103.124 113.2994 109.5112 104.5963 113.6643 112.2909 103.6313 111.36 110.7609 112.9555 111.8851 106.3564 106.3316 128.6241 125.0406 106.8753 128.9758 124.1488 108.5666 129.9081 121.4949 109.4048 100.2163 109.6109 111.9919 113.475 111.313 121.695 124.6878 113.6172 124.3528 122.0043 113.6239 122.5514 116.0557 121.3884 121.7342 114.1976 124.068 110.9165 111.8551 111.4122 107.4117 106.9436 108.0772 124.1896 109.5932 126.1926 110.3847 110.438 101.0463 110.8096 111.929 111.8617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 33 33 33 23 23 23 17 17 24 24 21 21 21 13 13 15 15 11 11 11 15 15 15 11 11 13 13 31 31 31 32 32 32 40 40 41 41 8 8 8 13 13 13 25 25 25 8 8 8 12 12 12 25 25 25 7 7 7 14 14 14 7 7 12 12 11 11 17 17 11 11 11 16 16 16 7 7 18 18 7 7 16 16 14 14 15 15 3 3 15 15 5 5 16 16 18 18 22 22 18 18 18 21 21 21 1 1 1 2 2 2 2 2 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 12 12 12 17 17 17 23 23 21 21 24 24 24 11 11 11 11 13 13 13 13 13 13 15 15 15 15 10 10 10 10 10 10 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 10 11 26 14 29 30 6 9 19 20 37 38 39 12 14 12 14 10 27 28 10 27 28 16 18 16 18 12 13 25 12 13 25 2 6 2 6 1 11 26 1 11 26 1 11 26 7 27 28 7 27 28 7 27 28 1 10 26 1 10 26 16 17 16 17 15 19 15 19 2 29 30 2 29 30 14 19 14 19 3 20 3 20 5 21 5 21 21 22 21 22 4 20 4 20 4 19 4 19 34 35 36 34 35 36 177.6461 -69.8871 56.323 92.8032 -149.3629 -32.2161 3.7789 -177.9288 3.5932 -176.254 61.09 -61.7936 179.6754 -0.1453 178.3952 -178.4868 0.0538 -2.792 -124.5115 117.3479 174.9943 53.2747 -64.8658 0.2193 -179.9434 -177.6386 2.1987 71.9902 -167.808 -48.1454 -49.9038 70.298 -170.0395 179.8485 -1.9019 2.7091 -179.0413 -124.391 116.8973 -5.927 114.1379 -4.5738 -127.3981 -3.3274 -122.0392 115.1366 -120.352 0.2939 120.2756 4.4262 125.0721 -114.9462 120.3694 -118.9847 0.9971 -108.5877 2.9807 126.6926 73.6619 -174.7696 -51.0578 -0.3012 -179.621 177.4722 -1.8476 0.4373 -177.5442 179.7882 1.8067 -92.9496 156.8648 29.7976 87.8477 -22.338 -149.4051 -0.407 177.7772 179.7458 -2.07 -3.1925 176.7454 176.6194 -3.4426 6.3202 -175.2394 -171.4356 7.0048 -176.6005 4.1614 3.4638 -175.7744 -8.4786 171.3531 173.0397 -7.1286 -178.2824 1.8745 0.9158 -178.9273 100.1916 -19.7056 -140.7963 -79.0562 161.0467 39.956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13697 LenP2D= 43141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.49D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00123 0.00277 0.00565 0.00794 0.00819 0.01026 0.01064 0.01215 0.01309 0.01342 0.01449 0.01567 0.01613 0.01654 0.01793 0.01902 0.01963 0.01973 0.02162 0.02294 0.02655 0.03535 0.03931 0.04345 0.04571 0.04990 0.05079 0.05471 0.05821 0.06191 0.06828 0.07122 0.07212 0.07387 0.07595 0.08120 0.08326 0.08493 0.09245 0.10034 0.10729 0.11883 0.12159 0.14563 0.15099 0.15552 0.15911 0.15955 0.15994 0.16002 0.16005 0.16021 0.16043 0.16084 0.16705 0.18773 0.19396 0.22040 0.22868 0.23656 0.23831 0.24852 0.24924 0.24970 0.24986 0.25019 0.25074 0.25148 0.25246 0.25497 0.26051 0.26320 0.27270 0.29143 0.31149 0.31507 0.31955 0.32036 0.32316 0.32640 0.32849 0.33064 0.33144 0.33440 0.33524 0.33537 0.33602 0.33673 0.34052 0.34188 0.34299 0.34368 0.35363 0.36311 0.36764 0.37253 0.38146 0.39697 0.42048 0.42356 0.43794 0.45029 0.45358 0.46282 0.46352 0.48106 0.48897 0.49094 0.49596 0.49979 0.51557 0.68203 0.76420 0.94193 0.98371 1.64625 RFO step: Lambda=-1.29484733D-07. 1 2 3 0.00190540 0.00000405 0.00000000 0.00000194 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.76597 1.90045 2.85432 2.62817 2.42289 2.62326 2.79853 2.41422 2.39075 2.63521 2.79901 2.60618 2.77167 1.93224 1.93546 2.59373 1.92053 1.92280 2.99335 2.95220 2.08225 2.85801 2.66549 2.09468 2.07813 2.08404 2.73371 2.82966 2.67473 2.76972 2.76260 2.07689 2.08517 2.80601 2.87259 2.63101 2.85077 2.08885 2.08123 2.08988 2.07999 2.08226 2.08107 1.88617 2.03384 2.16793 1.98326 1.92273 2.37689 2.01020 2.01796 1.97256 2.07403 2.09890 2.11024 2.01836 1.92495 1.89697 1.82467 1.86479 1.93253 1.90708 1.89563 2.47926 1.86680 1.95965 1.93660 1.79153 1.93163 1.96981 1.78597 1.94180 1.90974 1.96235 1.95870 1.90297 1.84525 2.21531 2.22261 1.87021 2.23805 2.17442 1.89086 2.28879 2.10245 1.96308 1.77233 1.88209 1.94647 1.94644 1.94588 2.13027 2.13757 2.01533 2.14649 2.12550 2.01099 2.10946 2.06124 2.11248 2.12560 2.00493 2.15236 1.93778 1.91462 1.93756 1.91169 1.85540 1.90575 2.18387 1.92449 2.17472 1.93857 1.94154 1.80284 1.90262 1.94085 1.93646 -3.00292 -1.05063 1.17188 1.38607 -2.81447 -0.76733 0.04027 -3.11646 -0.11970 3.04748 1.16122 -0.96151 -3.03988 -0.02213 -3.12280 3.09752 -0.00315 -0.27729 -2.37651 1.80283 2.89406 0.79484 -1.30901 0.01030 3.11879 3.12286 -0.05184 1.28654 -2.93143 -0.80983 -1.06615 0.99906 3.12067 -3.13456 -0.00801 0.01390 3.14045 -2.56021 1.65761 -0.44866 1.60301 -0.46235 -2.56862 -0.44641 -2.51177 1.66514 -1.73411 0.35076 2.50371 0.44638 2.53125 -1.59899 2.44871 -1.74961 0.40334 -1.69145 0.30729 2.38707 1.38704 -2.89740 -0.81762 -0.00514 3.12981 -3.08388 0.05107 0.01139 -3.07899 -3.12352 0.06928 -1.78811 2.51708 0.32893 1.34544 -0.63255 -2.82070 -0.01339 3.08347 -3.12339 -0.02653 0.03558 -3.11170 3.13874 -0.00853 0.01959 3.13949 -3.06561 0.05429 -3.13606 0.00503 0.01124 -3.13085 -0.04654 3.06726 3.11645 -0.05293 3.13592 0.02036 -0.00515 -3.12072 2.14834 0.03294 -2.07487 -0.99376 -3.10915 1.06622 -0.00002 -0.00003 0.00004 0.00000 0.00002 -0.00005 0.00000 0.00006 0.00005 -0.00001 -0.00002 -0.00002 0.00007 0.00004 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00008 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 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0.00005 0.00040 -0.00023 -0.00035 -0.00025 0.00026 0.00014 0.00024 0.00007 0.00006 -0.00011 -0.00013 -0.00026 -0.00015 -0.00023 -0.00009 0.00002 -0.00006 -0.00023 -0.00011 -0.00020 0.00002 0.00003 -0.00004 -0.00011 -0.00010 -0.00017 -0.00003 -0.00002 -0.00010 0.00012 0.00008 0.00016 0.00027 0.00024 0.00032 0.00034 -0.00011 0.00019 -0.00027 -0.00035 -0.00010 0.00011 0.00036 0.00010 0.00013 0.00009 -0.00045 -0.00043 -0.00047 0.00022 0.00000 -0.00011 -0.00033 -0.00018 -0.00029 0.00022 0.00011 0.00033 0.00022 0.00060 0.00050 -0.00022 -0.00029 -0.00010 -0.00018 0.00065 -0.00062 0.00076 -0.00051 -0.00087 0.00032 -0.00080 0.00040 0.00101 0.00093 0.00097 0.00094 0.00086 0.00090 -0.00002 -0.00003 -0.00013 -0.00006 0.00000 -0.00005 0.00002 0.00007 0.00001 -0.00007 0.00016 -0.00002 0.00032 0.00010 0.00010 0.00002 0.00000 0.00000 -0.00018 0.00005 -0.00005 -0.00011 0.00002 -0.00002 0.00001 -0.00001 -0.00006 0.00002 0.00003 0.00004 0.00000 0.00000 0.00003 -0.00002 -0.00010 0.00001 -0.00004 0.00007 0.00000 -0.00005 -0.00003 0.00003 -0.00001 -0.00024 0.00005 -0.00017 -0.00014 -0.00006 0.00021 -0.00035 -0.00029 -0.00034 -0.00006 0.00007 -0.00001 -0.00005 -0.00009 -0.00010 0.00001 0.00025 -0.00001 0.00011 0.00007 -0.00019 0.00008 -0.00012 -0.00007 -0.00009 0.00014 0.00008 -0.00004 -0.00008 -0.00006 -0.00012 0.00022 0.00007 -0.00003 -0.00029 0.00032 0.00004 -0.00002 -0.00001 -0.00001 0.00008 -0.00007 0.00002 0.00009 0.00006 0.00016 -0.00019 -0.00013 -0.00007 0.00004 0.00003 -0.00003 -0.00005 0.00008 -0.00002 0.00005 -0.00003 -0.00008 0.00007 -0.00002 0.00001 0.00001 0.00005 -0.00029 -0.00004 0.00025 0.00000 0.00004 -0.00005 -0.00005 -0.00003 0.00011 -0.00003 0.00004 -0.00003 0.00033 0.00020 0.00015 -0.00085 -0.00059 -0.00067 0.00092 0.00061 -0.00553 -0.00440 0.00367 0.00377 0.00375 -0.00047 -0.00038 -0.00004 0.00005 0.00023 0.00043 0.00043 -0.00035 -0.00015 -0.00015 -0.00030 -0.00007 0.00027 0.00049 0.00084 0.00075 0.00062 0.00210 0.00202 0.00189 0.00084 0.00052 0.00013 -0.00018 -0.00064 -0.00049 -0.00060 -0.00051 -0.00036 -0.00046 -0.00061 -0.00046 -0.00057 0.00022 0.00005 0.00022 0.00012 -0.00006 0.00012 0.00041 0.00023 0.00041 0.00052 0.00050 0.00065 0.00040 0.00039 0.00053 0.00021 -0.00003 0.00033 0.00009 -0.00039 -0.00047 -0.00015 -0.00022 -0.00046 -0.00069 -0.00050 -0.00075 -0.00098 -0.00079 0.00043 0.00050 0.00021 0.00028 -0.00034 -0.00063 -0.00008 -0.00036 0.00034 0.00027 0.00026 0.00018 -0.00032 -0.00034 -0.00004 -0.00005 0.00056 -0.00066 0.00063 -0.00059 -0.00063 0.00052 -0.00062 0.00053 -0.00276 -0.00241 -0.00277 -0.00278 -0.00243 -0.00278 2.76595 1.90043 2.85420 2.62811 2.42290 2.62321 2.79854 2.41429 2.39076 2.63515 2.79917 2.60616 2.77199 1.93234 1.93557 2.59375 1.92053 1.92280 2.99317 2.95225 2.08220 2.85790 2.66552 2.09466 2.07814 2.08402 2.73365 2.82968 2.67477 2.76976 2.76260 2.07689 2.08520 2.80599 2.87248 2.63102 2.85073 2.08892 2.08123 2.08984 2.07996 2.08229 2.08106 1.88593 2.03389 2.16776 1.98312 1.92267 2.37710 2.00985 2.01767 1.97222 2.07397 2.09896 2.11023 2.01831 1.92485 1.89688 1.82468 1.86504 1.93252 1.90720 1.89569 2.47907 1.86688 1.95953 1.93653 1.79143 1.93177 1.96989 1.78593 1.94172 1.90968 1.96224 1.95892 1.90304 1.84522 2.21502 2.22292 1.87025 2.23803 2.17441 1.89085 2.28887 2.10238 1.96310 1.77242 1.88215 1.94663 1.94625 1.94576 2.13020 2.13761 2.01536 2.14646 2.12544 2.01107 2.10944 2.06130 2.11245 2.12551 2.00500 2.15234 1.93779 1.91464 1.93761 1.91139 1.85537 1.90600 2.18387 1.92454 2.17467 1.93851 1.94150 1.80295 1.90259 1.94089 1.93643 -3.00259 -1.05043 1.17202 1.38521 -2.81507 -0.76800 0.04119 -3.11585 -0.12523 3.04308 1.16488 -0.95775 -3.03613 -0.02260 -3.12318 3.09748 -0.00309 -0.27706 -2.37608 1.80326 2.89371 0.79468 -1.30916 0.01000 3.11871 3.12312 -0.05135 1.28738 -2.93068 -0.80920 -1.06404 1.00108 3.12255 -3.13373 -0.00748 0.01403 3.14027 -2.56085 1.65712 -0.44926 1.60251 -0.46271 -2.56909 -0.44702 -2.51224 1.66457 -1.73389 0.35081 2.50393 0.44650 2.53119 -1.59887 2.44912 -1.74937 0.40375 -1.69093 0.30780 2.38772 1.38744 -2.89701 -0.81708 -0.00493 3.12979 -3.08356 0.05116 0.01100 -3.07946 -3.12367 0.06905 -1.78857 2.51639 0.32842 1.34470 -0.63353 -2.82150 -0.01296 3.08397 -3.12318 -0.02625 0.03524 -3.11232 3.13866 -0.00890 0.01993 3.13976 -3.06535 0.05448 -3.13638 0.00469 0.01121 -3.13090 -0.04598 3.06660 3.11708 -0.05351 3.13529 0.02087 -0.00577 -3.12019 2.14557 0.03053 -2.07764 -0.99654 -3.11158 1.06343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000016 0.009293 0.001905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.170784e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 19 20 20 22 22 22 24 24 24 12 33 17 23 18 21 24 19 23 11 13 15 10 31 32 23 40 41 12 13 25 12 14 26 27 28 16 17 16 18 19 29 30 20 21 21 22 34 35 36 37 38 39 1.4637 1.0057 1.5104 1.3908 1.2821 1.3882 1.4809 1.2775 1.2651 1.3945 1.4812 1.3791 1.4667 1.0225 1.0242 1.3725 1.0163 1.0175 1.584 1.5622 1.1019 1.5124 1.4105 1.1085 1.0997 1.1028 1.4466 1.4974 1.4154 1.4657 1.4619 1.099 1.1034 1.4849 1.5201 1.3923 1.5086 1.1054 1.1013 1.1059 1.1007 1.1019 1.1013 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 12 17 21 11 11 13 10 10 31 23 23 40 8 8 8 12 12 13 7 7 12 1 1 1 10 10 11 7 7 7 10 10 27 11 11 16 7 7 16 14 14 15 2 2 2 14 14 29 3 3 15 5 5 16 18 18 21 4 4 19 20 20 20 34 34 35 2 2 6 4 4 4 37 37 38 1 2 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 33 23 24 13 15 15 31 32 32 40 41 41 12 13 25 13 25 25 12 14 14 10 11 26 11 26 26 10 27 28 27 28 28 16 17 17 16 18 18 15 19 19 14 29 30 29 30 30 15 20 20 16 21 21 21 22 22 19 20 20 34 35 36 35 36 36 6 9 9 37 38 39 38 39 39 108.0697 116.5302 124.2133 113.6324 110.1644 136.186 115.1758 115.6207 113.0195 118.8331 120.2579 120.9078 115.6433 110.2913 108.6886 104.5457 106.8446 110.7256 109.2678 108.6115 142.0509 106.9595 112.2797 110.959 102.6469 110.6742 112.8619 102.3285 111.2568 109.4201 112.4346 112.225 109.0323 105.725 126.9278 127.346 107.1554 128.2309 124.5851 108.3382 131.1378 120.4617 112.4762 101.547 107.836 111.5244 111.5228 111.491 122.0554 122.4738 115.4699 122.9849 121.7819 115.2211 120.8633 118.1006 121.0361 121.7878 114.8739 123.321 111.0265 109.6998 111.0141 109.5315 106.3067 109.1912 125.1264 110.2652 124.6022 111.0716 111.2418 103.2951 109.0123 111.2026 110.9512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 33 33 33 23 23 23 17 17 24 24 21 21 21 13 13 15 15 11 11 11 15 15 15 11 11 13 13 31 31 31 32 32 32 40 40 41 41 8 8 8 13 13 13 25 25 25 8 8 8 12 12 12 25 25 25 7 7 7 14 14 14 7 7 12 12 11 11 17 17 11 11 11 16 16 16 7 7 18 18 7 7 16 16 14 14 15 15 3 3 15 15 5 5 16 16 18 18 22 22 18 18 18 21 21 1 1 1 2 2 2 2 2 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 17 17 17 23 23 21 21 24 24 24 11 11 11 11 13 13 13 13 13 13 15 15 15 15 10 10 10 10 10 10 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 10 11 26 14 29 30 6 9 19 20 37 38 39 12 14 12 14 10 27 28 10 27 28 16 18 16 18 12 13 25 12 13 25 2 6 2 6 1 11 26 1 11 26 1 11 26 7 27 28 7 27 28 7 27 28 1 10 26 1 10 26 16 17 16 17 15 19 15 19 2 29 30 2 29 30 14 19 14 19 3 20 3 20 5 21 5 21 21 22 21 22 4 20 4 20 4 19 4 19 34 35 36 34 35 -172.0546 -60.1964 67.1436 79.4158 -161.2575 -43.9647 2.3071 -178.5602 -6.8582 174.6079 66.5328 -55.0907 -174.1723 -1.2681 -178.923 177.4748 -0.1802 -15.8873 -136.1639 103.2945 165.8174 45.5408 -75.0008 0.5902 178.6933 178.9265 -2.9704 73.7136 -167.9585 -46.3996 -61.0857 57.2422 178.8011 -179.5971 -0.4589 0.7962 179.9343 -146.6891 94.9743 -25.7063 91.8459 -26.4907 -147.1713 -25.5774 -143.9139 95.4055 -99.3573 20.0971 143.4518 25.5755 145.0298 -91.6155 140.3006 -100.2451 23.1096 -96.9129 17.6066 136.7692 79.4718 -166.0087 -46.8461 -0.2946 179.325 -176.6936 2.9261 0.6529 -176.4131 -178.9647 3.9693 -102.4512 144.2178 18.8461 77.0883 -36.2427 -161.6144 -0.7669 176.6698 -178.957 -1.5203 2.0385 -178.2872 179.8367 -0.4889 1.1221 179.8795 -175.6466 3.1108 -179.6828 0.2884 0.6443 -179.3845 -2.6668 175.7413 178.5594 -3.0325 179.675 1.1664 -0.2953 -178.8039 123.0905 1.8875 -118.8814 -56.9383 -178.1414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.1769999999998 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4.331499 5.298573 7.562907 5.864155 3.300128 2.371463 2.582868 5.375341 1.584014 1.512394 0.000000 3.187331 5.790782 3.212963 6.826550 6.129751 5.272585 1.481174 2.486172 6.877455 1.562235 2.407170 2.488510 0.000000 3.502473 2.500586 4.715239 5.157359 3.109239 3.288832 2.278088 4.527620 4.361058 3.817417 1.410518 2.764289 3.633361 0.000000 4.377546 4.509498 2.405580 4.218858 3.675556 5.134973 1.379129 4.418052 6.021101 3.736592 2.274316 3.608213 2.654035 2.320453 0.000000 4.526406 3.357062 3.710967 3.810913 2.408915 4.509659 2.248762 5.088473 5.138166 4.426621 2.277781 3.789596 3.723504 1.446617 1.415408 0.000000 4.045166 1.510443 6.181859 5.821496 3.181259 2.811663 3.732855 5.496425 3.663184 4.868101 2.601861 3.513343 4.990996 1.497392 3.776502 2.638745 0.000000 5.636732 5.770836 1.282141 3.730575 4.265115 6.511091 2.559678 5.287879 7.185523 4.729420 3.702418 4.923953 3.357770 3.736104 1.465674 2.550825 5.135094 0.000000 5.912815 3.781804 4.270901 2.541830 1.277550 5.482293 3.634633 6.445188 5.585262 5.870051 3.718494 5.226668 5.074335 2.648099 2.497709 1.461905 3.318873 2.989156 0.000000 6.796647 6.012501 2.427574 2.343354 3.715008 7.209783 3.823850 6.619708 7.489766 6.107540 4.723320 6.102562 4.807747 4.335416 2.494970 2.912952 5.510341 1.484876 2.564050 0.000000 6.893542 5.210603 3.677136 1.388168 2.447147 6.786769 4.196466 7.075779 6.809820 6.543793 4.716840 6.208770 5.453471 3.930194 2.832329 2.518284 4.805749 2.502867 1.520108 1.392272 0.000000 8.124936 7.465324 2.894582 2.754156 4.971793 8.658434 5.113524 7.721141 8.838869 7.278156 6.145835 7.458881 5.866317 5.839617 3.876609 4.421395 7.012743 2.567259 3.949415 1.508563 2.525857 0.000000 3.728167 1.390766 7.287875 7.166309 4.753123 1.265132 4.832208 6.655953 1.372541 5.615800 3.741662 4.130021 5.808971 3.184732 5.073135 4.196174 2.468254 6.372499 4.873770 6.822396 6.206337 8.256860 0.000000 8.856695 5.995526 6.157315 1.480916 2.747378 8.074111 6.534587 9.349110 7.485541 8.841382 6.742735 8.249925 7.890460 5.614385 5.236552 4.475911 5.912413 5.031527 3.026102 3.748540 2.536125 4.216916 7.180739 0.000000 2.416369 6.381400 5.392638 8.835751 7.659238 5.068895 3.255226 2.097870 7.103257 1.101878 3.286023 2.175956 2.207507 4.690571 4.619891 5.344750 5.653569 5.535721 6.797801 6.953411 7.447888 8.065155 6.010568 9.761063 0.000000 2.128791 4.490682 6.173759 8.135280 6.184553 3.433080 3.242025 2.676824 5.648587 2.231048 2.195140 1.108459 3.406436 3.149392 4.382387 4.353786 3.523873 5.737824 5.714528 6.838123 6.820988 8.229363 4.332942 8.712856 2.767532 0.000000 4.241991 6.667536 2.841251 6.898867 6.548462 6.318121 2.141094 2.549938 7.893726 2.227371 3.243383 3.406086 1.099699 4.347401 2.976086 4.205627 5.752025 3.285582 5.423712 4.745320 5.576279 5.614770 6.810455 8.076379 2.844929 4.173055 0.000000 3.223641 6.062142 3.312337 7.110577 6.576284 5.377035 2.120456 3.373643 6.821240 2.227137 3.019601 3.021985 1.102825 4.176751 3.092273 4.196305 5.511271 3.608912 5.491202 5.043010 5.768034 5.996543 5.908681 8.199853 2.404708 4.060289 1.793470 0.000000 5.116626 2.038117 6.524775 5.433671 2.609734 3.816568 4.388953 6.164555 4.291834 5.704073 3.426230 4.456003 5.735558 2.158167 4.166182 2.861745 1.099043 5.381840 3.091272 5.503579 4.598835 6.962757 3.282644 5.334079 6.572971 4.384892 6.370887 6.330683 0.000000 3.756255 2.126018 6.819010 6.864635 4.228768 2.555985 4.097915 5.197108 3.923161 4.675866 2.773975 3.216011 5.142741 2.161495 4.454665 3.513378 1.103424 5.881412 4.347345 6.416917 5.809873 7.924003 2.620915 6.972549 5.386909 2.915434 5.932838 5.720130 1.820441 0.000000 3.969178 7.080092 6.237512 9.338353 8.003887 6.093576 4.123696 1.022495 8.292669 2.114866 3.956438 2.974530 3.409687 5.175328 5.358632 5.908255 5.947991 6.292688 7.271566 7.606473 7.997982 8.731633 7.005653 10.202603 2.386932 2.750343 3.531520 4.192858 6.632541 5.470044 0.000000 4.234598 6.454299 4.977077 7.831876 6.704019 6.036300 3.091232 1.024203 7.999482 2.121169 3.175138 2.889860 2.746755 4.210682 4.082807 4.663127 5.177697 4.926341 5.915619 6.144118 6.533413 7.252123 6.688285 8.733942 2.998226 2.881044 2.649517 3.793691 5.690872 4.949297 1.706905 0.000000 1.005676 3.611726 6.445813 8.117215 6.157246 1.720953 3.654841 4.515598 3.828215 3.329596 2.657148 2.016659 3.952976 3.307687 4.609485 4.461524 3.520596 5.944742 5.737233 6.947367 6.853443 8.336073 2.804228 8.596499 3.411107 2.436153 5.025707 3.995634 4.617791 3.213017 4.745324 4.903966 0.000000 8.621640 7.680950 3.687200 2.707425 5.189653 8.958130 5.796435 8.595393 8.865454 8.022555 6.760482 8.098788 6.593145 6.353173 4.531890 4.928929 7.434024 3.322613 4.292418 2.166617 2.832814 1.105374 8.446759 4.026743 8.757803 8.911120 6.450642 6.592318 7.374686 8.411322 9.604616 8.177585 8.754821 0.000000 8.114972 8.036004 2.394631 3.837907 5.838189 8.973706 5.101253 7.488055 9.329994 7.069865 6.295801 7.471227 5.582690 6.232810 4.048593 4.894568 7.532701 2.593910 4.710822 2.146818 3.423245 1.101338 8.704785 5.307354 7.775350 8.298383 5.197559 5.631983 7.603442 8.369042 8.509035 7.098517 8.446787 1.802445 0.000000 8.874267 8.006532 3.641898 2.758111 5.182516 9.346279 5.766401 8.167854 9.546691 7.892341 6.738939 8.078290 6.552407 6.351440 4.519798 4.934736 7.445690 3.297182 4.300236 2.166877 2.859740 1.105919 8.917713 4.131518 8.749158 8.753753 6.206648 6.816105 7.253686 8.346783 9.160066 7.586550 9.078275 1.769573 1.799101 0.000000 8.894593 5.872216 6.530114 2.139324 2.495162 8.032862 6.613240 9.199711 7.577475 8.820468 6.683366 8.170462 8.010026 5.485566 5.389503 4.487140 5.627644 5.358446 3.051866 4.195647 2.914490 4.811354 7.162203 1.100681 9.796682 8.501921 8.184097 8.451161 4.889677 6.624034 9.998654 8.507689 8.614190 4.826113 5.880870 4.588492 0.000000 8.501859 5.371810 6.418549 2.142354 2.546388 7.482152 6.499671 9.434888 6.645762 8.785247 6.578919 8.054242 7.888167 5.389598 5.273114 4.383521 5.548936 5.249914 2.995622 4.108176 2.846456 4.741711 6.495147 1.101884 9.644705 8.537804 8.215575 8.109809 5.039382 6.634352 10.262015 8.903311 8.145322 4.441133 5.787785 4.877125 1.793280 0.000000 9.890881 7.051083 6.787524 2.038617 3.845458 9.131428 7.490195 10.314166 8.439507 9.821906 7.785208 9.295583 8.796260 6.693873 6.155041 5.509125 7.011853 5.763426 4.078952 4.364652 3.352313 4.477989 8.213739 1.101254 10.733744 9.783930 8.917017 9.066308 6.420961 8.072485 11.190862 9.687453 9.646743 4.116991 5.572904 4.256491 1.816875 1.815132 0.000000 4.862759 3.211541 8.665670 8.488561 6.330242 2.585525 6.452115 8.292604 1.016300 7.095209 5.525330 5.711286 7.250015 5.119678 6.685659 5.938656 4.511985 7.839121 6.482945 8.237261 7.653791 9.557378 2.064498 8.410217 7.246952 5.998694 8.308501 7.083465 5.225898 4.632986 8.594521 8.476915 3.925300 9.562277 9.978962 10.323870 8.550830 7.550347 9.343519 0.000000 5.617796 2.405007 8.306157 7.229655 5.020332 3.235198 6.351730 8.598449 1.017504 7.500782 5.488588 6.100507 7.437824 4.665771 6.239612 5.236851 3.912919 7.301006 5.412571 7.401976 6.588067 8.697618 2.080053 6.939350 7.887470 6.389986 8.403012 7.398111 4.315166 4.360531 9.024090 8.579403 4.717348 8.632812 9.284576 9.363507 7.054170 6.026231 7.839901 1.769326 0.000000 0.2948686 0.1932934 0.1293709 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= 264 264 264 264 266 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13709 LenP2D= 43093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.47D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 266 266 266 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1195.43630108133 -1195.58088611021 -0.144585028883 -1195.74079813466 -0.159912024447 -1193.75273402215 1.988064112514 -1195.56072947787 -1.807995455719 -1195.69470792208 -0.133978444209 -1195.88266353807 -0.187955615991 -1195.90381605394 -0.021152515875 -1195.90592088479 -0.002104830846 -1195.90682018487 -0.000899300079 -1195.90684477213 -0.000024587265 -1195.90685446074 -0.000009688606 -1195.90681652933 0.000037931405 -1195.90682046654 -0.000003937207 -1195.90681520240 0.000005264143 -1195.90682096489 -0.000005762493 -1195.90682124554 -0.000000280649 -1195.90682125007 -0.000000004532 -1195.90682125012 -0.000000000043 -1195.90682125025 -0.000000000137 -1195.90682125026 -0.000000000006 -1195.90682125 21 1.191718508648e+03 -7.108450525561e+03 2.565935778204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.87540176e-01 1.32456618e+00 -6.36181809e-02 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 8 8 8 8 8 8 7 7 7 6 6 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 -0.026693068 0.011765610 -0.022304462 0.000635336 0.014348368 -0.012711876 0.029033874 -0.084890414 -0.017127253 0.004555536 0.003144749 -0.000882154 -0.025411460 0.077095892 0.028975636 -0.037849914 -0.043989587 0.022981107 -0.006009552 -0.001451460 0.000693644 -0.002892196 -0.002879224 -0.007164706 -0.002107857 -0.004210448 0.002605447 0.003138632 -0.007738376 0.004033755 0.008495709 -0.009122595 0.002917117 0.006292401 -0.004997386 0.000534764 0.007633179 -0.004582536 -0.005332141 0.000060895 -0.002634481 0.009268160 0.006256495 0.010869603 -0.001344404 0.006199183 -0.008085584 -0.005104138 0.005831244 0.013119961 0.015847775 -0.039914470 0.079928219 0.019107369 0.022239444 -0.075548100 -0.026482690 0.001968947 -0.025903934 -0.004038695 -0.009735500 -0.000142002 0.001972199 0.013047602 -0.002280025 0.001398608 0.024703380 0.040278907 -0.031492941 0.013945441 0.009744234 -0.001792352 0.004565799 0.007219007 0.013073983 0.003717869 -0.003946826 0.003312645 -0.006524959 0.005046428 -0.002366761 -0.000274254 0.003646543 0.004712912 -0.003663162 -0.012328330 0.001313724 0.001148591 -0.000429721 -0.001519685 -0.009703056 -0.006445017 -0.000700019 0.008913288 0.003292273 0.009580273 0.000853467 -0.000491611 0.000386116 0.001585032 0.001667933 -0.004042532 -0.003441231 -0.001515256 -0.000469067 0.000938695 0.002527972 -0.000122810 -0.000753481 0.004825167 0.002534171 -0.002061517 0.005444470 -0.000195962 0.000574112 0.007926746 0.001142569 -0.007464685 -0.003249372 -0.000974432 0.008166212 0.004970205 -0.000222894 0.084890414 0.018862269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1195.93610646077 -1195.93612339399 -0.000016933217 -1195.93612291516 0.000000478826 -1195.93612354437 -0.000000629207 -1195.93612357020 -0.000000025832 -1195.93612358829 -0.000000018088 -1195.93612359177 -0.000000003478 -1195.93612359206 -0.000000000293 -1195.93612359210 -0.000000000039 -1195.93612359211 -0.000000000009 -1195.93612359 10 1.190552208732e+03 -7.086147205176e+03 2.555635998703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811577 -18.808510 -18.766002 -18.764890 -18.753050 -18.737962 -14.074201 -14.042871 -13.983170 -10.068719 -10.006377 -9.992058 -9.984651 -9.968534 -9.959320 -9.952757 -9.950290 -9.949621 -9.944891 -9.944028 -9.929857 -9.924218 -9.923552 -9.882642 -1.021695 -0.984496 -0.953194 -0.949006 -0.940403 -0.934531 -0.906659 -0.854241 -0.818189 -0.777212 -0.749984 -0.722351 -0.681136 -0.675076 -0.664238 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0.329137 0.334341 0.340664 0.347976 0.355299 0.359376 0.376425 0.377716 0.385427 0.391262 0.393299 0.396085 0.404700 0.409379 0.422558 0.426692 0.430277 0.442053 0.453765 0.461321 0.466111 0.469175 0.476912 0.481491 0.485193 0.493484 0.500233 0.523342 0.529024 0.535678 0.543085 0.550255 0.564266 0.577602 0.591461 0.597388 0.614487 0.627012 0.642114 0.656911 0.678456 0.680272 0.699790 0.723934 0.726168 0.737029 0.751114 0.754056 0.763198 0.795802 0.799763 0.801241 0.808432 0.818490 0.839195 0.850158 0.852626 0.861710 0.876278 0.882064 0.896191 0.905733 0.914272 0.921485 0.931944 0.954653 0.964152 0.972995 0.983010 0.990443 1.009472 1.019774 1.035965 1.042011 1.053165 1.060613 1.065156 1.079702 1.091500 1.098581 1.111670 1.127560 1.131313 1.146054 1.151758 1.166601 1.177981 1.191274 1.193895 1.209540 1.233541 1.250865 1.261469 1.307775 1.355589 1.366775 1.412613 1.416406 1.477163 1.546986 1.646327 1.685984 1.709359 1.729400 1.793767 1.807725 22.288793 22.333366 22.488991 22.513483 22.535494 22.562901 22.582047 22.587218 22.618061 22.643956 22.651918 22.662677 22.702200 22.757818 22.816384 31.421783 31.480356 31.523360 41.498247 41.515672 41.531754 41.543393 41.575327 41.579631 29.115997 29.116307 29.116904 29.117439 29.117368 29.117616 22.043597 22.045963 22.049152 15.960559 15.954610 15.954879 15.955107 15.958133 15.958700 15.951045 15.958341 15.952700 15.959395 15.956937 15.953214 15.953847 15.950769 15.955649 2.422277 2.507044 2.541309 2.282413 2.768372 2.305393 2.478324 2.087018 1.744793 1.699623 1.663449 1.735322 1.617912 1.730600 1.708284 1.658207 1.771805 1.745129 1.710129 1.715024 1.547633 1.619844 1.525956 1.629227 1.482577 1.457763 1.645974 1.417660 1.505267 1.790892 1.422169 1.758000 1.282245 1.412556 1.655467 1.518603 1.733470 1.472375 1.551649 1.449252 1.433617 2.256493 1.426057 1.602050 1.433965 1.435822 1.605838 1.378187 1.478824 1.576883 1.875927 1.810527 2.156849 2.161960 2.302462 2.018887 2.428899 1.713829 1.758477 2.375050 2.268610 2.346953 1.734105 1.750594 2.074931 1.945636 2.405593 1.747557 2.119879 2.100767 1.670418 1.268497 1.581161 1.797231 1.668426 1.438713 1.650989 1.505296 1.737742 1.352195 1.555033 1.214625 1.599936 2.015893 1.703267 2.014122 1.688865 1.654651 1.498374 1.769212 1.808736 1.167617 1.485669 1.552836 1.531306 1.641086 1.134186 1.562666 1.928797 1.417078 1.363630 1.771415 1.893474 1.665377 1.790000 1.918212 1.697711 1.844201 1.495010 1.488970 1.687092 1.972987 1.952528 1.769488 1.712430 1.583033 1.846993 1.659711 2.199194 2.065313 1.666649 1.793443 2.080059 2.116879 1.799348 1.832839 1.484550 2.005111 2.122458 2.449216 1.937124 1.728623 1.994639 1.882202 2.404637 1.942136 2.158173 2.158872 1.906958 2.180565 2.558104 1.992886 2.936926 2.748097 2.371615 2.536041 2.220707 2.732859 1.951420 1.984415 2.096456 2.084194 2.909816 2.415254 2.181470 2.562728 2.282355 2.733286 2.119206 2.322145 2.360117 2.324519 2.310549 2.548356 2.580761 2.459424 2.548791 2.456204 2.668315 2.629140 2.606247 2.637789 2.577060 2.528515 2.620939 2.602833 2.664776 2.743951 2.664358 2.802792 2.819179 3.054040 2.781171 2.968564 2.885301 2.980838 2.791126 2.810188 2.836453 2.696214 2.984332 2.910818 2.704263 2.905850 2.897793 2.611671 2.759911 2.752548 2.607010 2.855373 2.767058 2.764257 2.849939 2.794201 2.975054 2.963822 3.055343 2.974597 2.899144 2.854948 3.106150 3.251602 3.031878 3.128983 3.089355 3.098165 3.267114 3.267384 3.378720 4.076529 5.077286 5.167533 5.255831 5.125315 5.256653 5.229971 57.416435 57.396534 57.414753 57.393990 57.412564 57.410331 57.414111 57.397581 57.394573 57.395627 57.383164 57.388395 57.403949 57.389019 57.392801 80.074413 80.072545 80.072736 105.846715 105.848143 105.843249 105.844052 105.843117 105.840017 1.190552208732D+03 PT15420.100S Thu Nov 9 23:17:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N N C C 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 -0.463197 -0.244574 -0.171853 -0.232690 -0.186539 -0.302912 -0.240150 -0.548840 -0.610328 -0.195284 0.239112 -0.290819 -0.411565 0.272235 0.078968 0.079911 -0.520316 -0.062366 -0.129386 0.263762 0.076280 -0.809927 0.307870 -0.505701 0.287148 0.235653 0.272951 0.255991 0.266258 0.242233 0.276174 0.261568 0.383915 0.239376 0.259336 0.238656 0.243729 0.239624 0.224327 0.338968 0.342403 0.00000 -18.73796 -14.07420 -14.04287 -13.98317 -10.06872 -10.00638 -9.99206 -9.98465 -9.96853 -9.95932 -9.95276 -9.95029 -9.94962 -9.94489 -9.94403 -9.92986 -9.92422 -9.92355 -9.88264 -1.02170 -0.98450 -0.95319 -0.94901 -0.94040 -0.93453 -0.90666 -0.85424 -0.81819 -0.77721 -0.74998 -0.72235 -0.68114 -0.67508 -0.66424 -0.63382 -0.62054 -0.59638 -0.56704 -0.56532 -0.53953 -0.52463 -0.51849 -0.49739 -0.48297 -0.47675 -0.47546 -0.46623 -0.45141 -0.43828 -0.43401 -0.42300 -0.42138 -0.41211 -0.40419 -0.40084 -0.39448 -0.38857 -0.38138 -0.37816 -0.37532 -0.37130 -0.35958 -0.35852 -0.34901 -0.34181 -0.34098 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110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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AuxInfo=1/0/N:22,24,13,17,20,14,10,16,11,15,18,12,19,21,23,8,9,7,3,1,5,6,4,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:41OOO1OO1O1NNNCC3CCC3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s1s10s11;s7s10;s11;s7;s14s15;s2s14;s3s15;s5s16;s18;s4s19s20;s20;s2s6s9;s4;s10;s12;s13;s13;s17;s17;s8;s8;s1;s22;s22;s22;s24;s24;s24;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000208625 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H17N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.1769999999998 0 1 AuxInfo=1/0/N:22,24,13,17,20,14,10,16,11,15,18,12,19,21,23,8,9,7,3,1,5,6,4,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:41OOO1OO1O1NNNCC3CCC3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s1s10s11;s7s10;s11;s7;s14s15;s2s14;s3s15;s5s16;s18;s4s19s20;s20;s2s6s9;s4;s10;s12;s13;s13;s17;s17;s8;s8;s1;s22;s22;s22;s24;s24;s24;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25155.inp" -scrdir="/scratch/" chk=000208625-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208625 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 16 16 16 16 16 16 14 14 14 12 12 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 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 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 0 0 0 0 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000062 0.050991 0.014916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.830202e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2144.0228797696 274 644 274 88 88 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.1769999999998 AuxInfo=1/0/N:22,24,13,17,20,14,10,16,11,15,18,12,19,21,23,8,9,7,3,1,5,6,4,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:41OOO1OO1O1NNNCC3CCC3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s1s10s11;s7s10;s11;s7;s14s15;s2s14;s3s15;s5s16;s18;s4s19s20;s20;s2s6s9;s4;s10;s12;s13;s13;s17;s17;s8;s8;s1;s22;s22;s22;s24;s24;s24;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.376617 0.000000 5.963310 6.838452 0.000000 8.221640 6.086136 4.770905 0.000000 6.504127 3.469455 5.546649 2.926213 0.000000 2.709646 2.357873 7.272313 7.889574 5.554030 0.000000 3.222521 4.563434 2.999855 5.584595 4.653771 4.555233 0.000000 3.715141 6.633425 5.217101 8.421328 7.268838 5.860775 3.214358 0.000000 4.764505 2.267255 8.107258 7.614461 5.353477 2.335936 5.917546 7.929265 0.000000 2.450321 5.762534 4.724938 7.928975 6.730665 4.809396 2.371199 1.466707 6.800152 0.000000 2.471485 3.526721 4.347428 6.059798 4.420560 3.371019 1.394495 3.281205 4.970302 2.417737 0.000000 1.463687 4.331499 5.298573 7.562906 5.864154 3.300127 2.371462 2.582869 5.375340 1.584014 1.512393 0.000000 3.187331 5.790783 3.212963 6.826550 6.129751 5.272585 1.481174 2.486172 6.877455 1.562235 2.407170 2.488510 0.000000 3.502474 2.500586 4.715239 5.157359 3.109239 3.288831 2.278088 4.527620 4.361057 3.817418 1.410519 2.764288 3.633361 0.000000 4.377547 4.509498 2.405580 4.218858 3.675557 5.134973 1.379128 4.418052 6.021100 3.736592 2.274316 3.608213 2.654035 2.320454 0.000000 4.526406 3.357062 3.710967 3.810912 2.408915 4.509658 2.248762 5.088473 5.138166 4.426621 2.277782 3.789596 3.723505 1.446617 1.415408 0.000000 4.045167 1.510443 6.181859 5.821496 3.181259 2.811662 3.732855 5.496424 3.663184 4.868101 2.601861 3.513342 4.990996 1.497392 3.776502 2.638745 0.000000 5.636732 5.770837 1.282140 3.730575 4.265115 6.511090 2.559678 5.287880 7.185523 4.729420 3.702418 4.923953 3.357770 3.736105 1.465675 2.550825 5.135094 0.000000 5.912816 3.781804 4.270901 2.541830 1.277549 5.482293 3.634633 6.445188 5.585261 5.870052 3.718494 5.226668 5.074336 2.648099 2.497710 1.461905 3.318873 2.989157 0.000000 6.796647 6.012501 2.427574 2.343354 3.715008 7.209783 3.823850 6.619709 7.489766 6.107540 4.723321 6.102562 4.807747 4.335417 2.494970 2.912951 5.510341 1.484876 2.564050 0.000000 6.893542 5.210602 3.677136 1.388168 2.447147 6.786768 4.196465 7.075779 6.809820 6.543793 4.716840 6.208770 5.453471 3.930194 2.832328 2.518284 4.805749 2.502867 1.520108 1.392271 0.000000 8.124937 7.465324 2.894582 2.754157 4.971794 8.658433 5.113524 7.721141 8.838869 7.278156 6.145835 7.458881 5.866317 5.839618 3.876609 4.421395 7.012743 2.567258 3.949415 1.508563 2.525857 0.000000 3.728168 1.390766 7.287875 7.166309 4.753123 1.265132 4.832208 6.655953 1.372540 5.615800 3.741662 4.130021 5.808971 3.184731 5.073135 4.196174 2.468254 6.372499 4.873770 6.822396 6.206337 8.256860 0.000000 8.856695 5.995526 6.157315 1.480915 2.747378 8.074111 6.534587 9.349110 7.485541 8.841382 6.742736 8.249925 7.890460 5.614385 5.236552 4.475911 5.912414 5.031527 3.026102 3.748540 2.536125 4.216916 7.180739 0.000000 2.416369 6.381400 5.392639 8.835751 7.659238 5.068895 3.255226 2.097870 7.103256 1.101877 3.286022 2.175956 2.207508 4.690571 4.619891 5.344750 5.653569 5.535722 6.797801 6.953412 7.447887 8.065155 6.010567 9.761063 0.000000 2.128791 4.490682 6.173759 8.135279 6.184553 3.433079 3.242026 2.676824 5.648586 2.231049 2.195140 1.108459 3.406436 3.149392 4.382387 4.353786 3.523872 5.737825 5.714529 6.838123 6.820987 8.229363 4.332941 8.712856 2.767532 0.000000 4.241991 6.667536 2.841251 6.898867 6.548463 6.318120 2.141095 2.549938 7.893725 2.227371 3.243383 3.406085 1.099698 4.347402 2.976087 4.205627 5.752025 3.285583 5.423713 4.745321 5.576279 5.614771 6.810456 8.076379 2.844929 4.173055 0.000000 3.223642 6.062142 3.312337 7.110577 6.576284 5.377035 2.120455 3.373643 6.821240 2.227137 3.019600 3.021985 1.102825 4.176751 3.092273 4.196306 5.511271 3.608912 5.491203 5.043010 5.768034 5.996542 5.908682 8.199853 2.404708 4.060289 1.793469 0.000000 5.116626 2.038117 6.524774 5.433670 2.609733 3.816568 4.388953 6.164555 4.291833 5.704073 3.426231 4.456003 5.735558 2.158166 4.166182 2.861745 1.099043 5.381840 3.091272 5.503579 4.598835 6.962757 3.282644 5.334080 6.572970 4.384891 6.370887 6.330683 0.000000 3.756255 2.126018 6.819010 6.864634 4.228768 2.555985 4.097915 5.197108 3.923161 4.675866 2.773975 3.216010 5.142740 2.161495 4.454665 3.513379 1.103424 5.881413 4.347345 6.416917 5.809873 7.924003 2.620915 6.972550 5.386908 2.915433 5.932838 5.720130 1.820441 0.000000 3.969178 7.080092 6.237512 9.338353 8.003887 6.093575 4.123696 1.022495 8.292669 2.114866 3.956438 2.974531 3.409686 5.175328 5.358632 5.908255 5.947991 6.292688 7.271566 7.606473 7.997981 8.731633 7.005653 10.202603 2.386932 2.750343 3.531520 4.192858 6.632540 5.470043 0.000000 4.234598 6.454299 4.977077 7.831875 6.704018 6.036299 3.091232 1.024203 7.999481 2.121169 3.175137 2.889860 2.746754 4.210682 4.082806 4.663127 5.177696 4.926341 5.915619 6.144118 6.533413 7.252123 6.688285 8.733941 2.998226 2.881044 2.649517 3.793691 5.690871 4.949296 1.706905 0.000000 1.005676 3.611726 6.445813 8.117214 6.157245 1.720953 3.654841 4.515598 3.828215 3.329596 2.657147 2.016658 3.952977 3.307686 4.609485 4.461524 3.520595 5.944742 5.737233 6.947367 6.853443 8.336073 2.804228 8.596499 3.411106 2.436152 5.025707 3.995634 4.617791 3.213016 4.745323 4.903966 0.000000 8.621640 7.680950 3.687200 2.707425 5.189653 8.958129 5.796435 8.595393 8.865453 8.022555 6.760482 8.098787 6.593145 6.353173 4.531890 4.928928 7.434024 3.322612 4.292418 2.166616 2.832814 1.105374 8.446758 4.026742 8.757803 8.911120 6.450643 6.592318 7.374686 8.411322 9.604616 8.177584 8.754821 0.000000 8.114973 8.036005 2.394631 3.837908 5.838190 8.973707 5.101254 7.488056 9.329994 7.069865 6.295802 7.471227 5.582690 6.232811 4.048594 4.894568 7.532702 2.593911 4.710823 2.146819 3.423246 1.101339 8.704785 5.307354 7.775351 8.298384 5.197560 5.631983 7.603442 8.369043 8.509035 7.098517 8.446787 1.802445 0.000000 8.874267 8.006532 3.641897 2.758112 5.182516 9.346278 5.766400 8.167854 9.546690 7.892341 6.738939 8.078289 6.552406 6.351440 4.519797 4.934736 7.445690 3.297181 4.300236 2.166876 2.859740 1.105919 8.917713 4.131518 8.749158 8.753753 6.206648 6.816105 7.253685 8.346783 9.160066 7.586550 9.078274 1.769573 1.799101 0.000000 8.894593 5.872216 6.530114 2.139324 2.495162 8.032862 6.613240 9.199711 7.577474 8.820468 6.683366 8.170461 8.010026 5.485566 5.389503 4.487140 5.627644 5.358446 3.051866 4.195647 2.914490 4.811354 7.162203 1.100681 9.796681 8.501921 8.184097 8.451160 4.889677 6.624034 9.998654 8.507688 8.614190 4.826112 5.880871 4.588492 0.000000 8.501859 5.371810 6.418549 2.142354 2.546388 7.482151 6.499671 9.434888 6.645762 8.785247 6.578919 8.054241 7.888167 5.389598 5.273114 4.383521 5.548937 5.249915 2.995622 4.108176 2.846456 4.741712 6.495147 1.101885 9.644705 8.537804 8.215576 8.109809 5.039381 6.634352 10.262015 8.903310 8.145322 4.441133 5.787786 4.877125 1.793280 0.000000 9.890882 7.051083 6.787524 2.038618 3.845459 9.131427 7.490195 10.314166 8.439507 9.821906 7.785208 9.295582 8.796260 6.693874 6.155041 5.509125 7.011853 5.763426 4.078952 4.364652 3.352313 4.477989 8.213739 1.101254 10.733745 9.783930 8.917017 9.066308 6.420961 8.072485 11.190862 9.687452 9.646743 4.116991 5.572904 4.256492 1.816875 1.815133 0.000000 4.862759 3.211541 8.665670 8.488561 6.330242 2.585526 6.452116 8.292604 1.016300 7.095210 5.525331 5.711286 7.250015 5.119678 6.685659 5.938657 4.511986 7.839121 6.482945 8.237262 7.653792 9.557378 2.064499 8.410217 7.246952 5.998694 8.308502 7.083466 5.225898 4.632987 8.594521 8.476915 3.925300 9.562277 9.978963 10.323871 8.550830 7.550347 9.343520 0.000000 5.617796 2.405008 8.306157 7.229654 5.020332 3.235198 6.351730 8.598449 1.017504 7.500782 5.488588 6.100507 7.437825 4.665771 6.239613 5.236851 3.912919 7.301007 5.412571 7.401976 6.588067 8.697618 2.080053 6.939350 7.887470 6.389986 8.403012 7.398112 4.315166 4.360531 9.024090 8.579403 4.717348 8.632812 9.284577 9.363507 7.054170 6.026230 7.839901 1.769327 0.000000 C15H17N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.1769999999998 AuxInfo=1/0/N:22,24,13,17,20,14,10,16,11,15,18,12,19,21,23,8,9,7,3,1,5,6,4,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:41OOO1OO1O1NNNCC3CCC3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s1s10s11;s7s10;s11;s7;s14s15;s2s14;s3s15;s5s16;s18;s4s19s20;s20;s2s6s9;s4;s10;s12;s13;s13;s17;s17;s8;s8;s1;s22;s22;s22;s24;s24;s24;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2948686 0.1932934 0.1293709 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= 15931 NPrTT= 82365 LenC2= 13709 LenP2D= 43093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.47D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 266 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1195.46362678969 -1195.58869218328 -0.125065393583 -1195.71483918115 -0.126146997869 -1193.37244511859 2.342394062552 -1195.42399589274 -2.051550774142 -1195.61423950262 -0.190243609883 -1195.90276009235 -0.288520589731 -1195.92896503571 -0.026204943365 -1195.93350407228 -0.004539036567 -1195.93587721729 -0.002373145006 -1195.93597883648 -0.000101619198 -1195.93600356472 -0.000024728238 -1195.93600556539 -0.000002000671 -1195.93611105877 -0.000105493377 -1195.93611519355 -0.000004134779 -1195.93611057577 0.000004617783 -1195.93611565771 -0.000005081948 -1195.93611592050 -0.000000262789 -1195.93611593660 -0.000000016094 -1195.93611593739 -0.000000000794 -1195.93611593759 -0.000000000197 -1195.93611593757 0.000000000020 -1195.93611594 22 1.190552272256e+03 -7.086147519750e+03 2.555636251786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 1.15D+03 2.30D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 9.13D+02 4.39D+00. 123 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 2.07D+00 1.09D-01. 123 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.73D-03 3.52D-03. 103 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 3.24D-07 4.07D-05. 14 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 3.88D-11 4.37D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 9.50D-15 6.30D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 611 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.858 21.861 249.926 -2.527 18.613 137.843 473.251 81.992 658.600 6.746 141.867 272.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6657.900S Thu Nov 9 23:45:20 2017 -18.81158 -18.80851 -18.76600 -18.76488 -18.75305 -18.73794 -14.07420 -14.04287 -13.98316 -10.06872 -10.00637 -9.99206 -9.98464 -9.96854 -9.95931 -9.95276 -9.95029 -9.94964 -9.94489 -9.94402 -9.92988 -9.92421 -9.92355 -9.88264 -1.02169 -0.98449 -0.95319 -0.94901 -0.94040 -0.93453 -0.90665 -0.85424 -0.81819 -0.77721 -0.74999 -0.72235 -0.68114 -0.67508 -0.66424 -0.63382 -0.62054 -0.59638 -0.56704 -0.56532 -0.53952 -0.52463 -0.51849 -0.49738 -0.48297 -0.47675 -0.47546 -0.46623 -0.45141 -0.43828 -0.43401 -0.42300 -0.42138 -0.41211 -0.40419 -0.40084 -0.39447 -0.38856 -0.38138 -0.37816 -0.37532 -0.37130 -0.35958 -0.35852 -0.34901 -0.34181 -0.34098 -0.33016 -0.32264 -0.32067 -0.31553 -0.30372 -0.29529 -0.27940 -0.26557 -0.25351 -0.24870 -0.23657 -0.22359 -0.21545 -0.21013 -0.20831 -0.19765 -0.18646 -0.13727 -0.05036 -0.02631 -0.02048 -0.00541 0.02971 0.04067 0.05698 0.07188 0.07546 0.08446 0.08893 0.09670 0.10322 0.10796 0.11404 0.11834 0.11897 0.13183 0.13483 0.13774 0.14279 0.14517 0.15521 0.16312 0.16382 0.16985 0.17475 0.17697 0.18057 0.18449 0.19572 0.19877 0.20532 0.21324 0.21860 0.22219 0.22837 0.23480 0.23735 0.24366 0.25122 0.25637 0.25761 0.26076 0.26590 0.27023 0.27547 0.28002 0.28742 0.28917 0.30145 0.30778 0.30890 0.31437 0.32529 0.32915 0.33433 0.34065 0.34796 0.35530 0.35935 0.37643 0.37772 0.38543 0.39126 0.39331 0.39609 0.40461 0.40939 0.42256 0.42668 0.43028 0.44208 0.45377 0.46131 0.46611 0.46916 0.47692 0.48149 0.48521 0.49349 0.50026 0.52334 0.52904 0.53568 0.54310 0.55024 0.56428 0.57761 0.59145 0.59738 0.61449 0.62699 0.64213 0.65692 0.67846 0.68028 0.69974 0.72393 0.72616 0.73703 0.75111 0.75409 0.76320 0.79581 0.79975 0.80123 0.80844 0.81848 0.83919 0.85018 0.85264 0.86172 0.87628 0.88208 0.89619 0.90573 0.91428 0.92149 0.93196 0.95466 0.96417 0.97301 0.98302 0.99044 1.00948 1.01977 1.03594 1.04204 1.05322 1.06060 1.06516 1.07971 1.09151 1.09859 1.11166 1.12756 1.13129 1.14608 1.15177 1.16652 1.17798 1.19128 1.19389 1.20953 1.23355 1.25085 1.26140 1.30780 1.35560 1.36679 1.41261 1.41640 1.47714 1.54696 1.64631 1.68599 1.70937 1.72943 1.79378 1.80774 22.28879 22.33337 22.48899 22.51349 22.53549 22.56290 22.58205 22.58721 22.61806 22.64396 22.65192 22.66268 22.70220 22.75782 22.81637 31.42178 31.48036 31.52336 41.49825 41.51568 41.53176 41.54339 41.57534 41.57964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N N C C 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 -0.466078 -0.258452 -0.218651 -0.251903 -0.221752 -0.333937 -0.248028 -0.575654 -0.606619 -0.193450 0.276928 -0.251318 -0.414774 0.194021 0.097954 0.135020 -0.465833 -0.082359 -0.153518 0.294825 0.082415 -0.797214 0.336921 -0.492342 0.282842 0.225527 0.280383 0.266493 0.253874 0.233961 0.279255 0.276983 0.376213 0.235005 0.264177 0.235795 0.247749 0.238131 0.225623 0.345628 0.346161 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N N C C C C C C C C C C C C C C C -0.089864 -0.258452 -0.218651 -0.251903 -0.221752 -0.333937 -0.248028 -0.019416 0.085170 0.089392 0.276928 -0.025791 0.132102 0.194021 0.097954 0.135020 0.022002 -0.082359 -0.153518 0.294825 0.082415 -0.062238 0.336921 0.219161 0.00000 -1.36079224e-01 1.76212545e+00 4.23653922e-01 2.72858400e+02 2.18609838e+01 2.49926018e+02 -2.52695607e+00 1.86133756e+01 1.37842921e+02 -7.3170 -3.6954 -0.0006 -0.0004 0.0005 7.6118 29.0197 30.8424 47.7108 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9709 30.8286 47.6865 53.5117 63.1820 75.1677 81.7389 111.9517 114.7705 122.0280 129.6584 140.6395 167.0882 185.4267 208.7728 223.1922 232.4453 249.3094 269.4119 275.4847 284.4817 300.6544 324.5259 342.0768 357.6910 372.9401 386.7969 412.8387 439.4356 464.0650 479.9317 489.7824 505.0851 514.9783 528.6144 538.9726 547.8079 599.4545 606.7122 638.3740 671.2711 702.3617 721.7060 730.3887 733.6938 745.5197 759.8024 783.4975 820.2719 827.3717 847.8489 870.9200 900.6732 910.1160 958.0192 972.8192 982.1136 986.5015 1019.8165 1037.4366 1039.6209 1066.6800 1087.1575 1102.0854 1104.4792 1142.8523 1152.9394 1162.4070 1179.1410 1210.0713 1232.7352 1249.2526 1263.3911 1264.5401 1280.1573 1304.8408 1312.2380 1322.2471 1355.1398 1365.2996 1381.2001 1389.6605 1391.8583 1437.3741 1443.9706 1446.9148 1450.3750 1452.2481 1455.9566 1461.0981 1466.2303 1468.2546 1481.2451 1531.1950 1548.2934 1550.1238 1583.6906 1588.7575 1640.0372 1660.7464 2980.8614 2984.2213 3006.4305 3040.5029 3042.0811 3058.2481 3075.9409 3108.9994 3119.9470 3121.1680 3129.8434 3131.3821 3290.2985 3471.8724 3554.2543 3603.9987 3711.3568 4.3655 4.3925 4.3390 4.9875 5.0468 4.8846 3.8601 4.6623 2.6019 2.7025 2.4022 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