Gaussian 09 GINC-KIMIK2106 CBGUSER 000151544 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 380.2198999999997 0 1 AuxInfo=1/0/N:29,27,25,24,23,14,18,16,28,26,9,22,21,12,17,11,20,15,19,13,10,8,7,5,2,6,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:43OOOOO1OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2s9;s9;s1s11;s3s11;s9;s13;s12;s4s15s16;s2s14;s5s15;s19;s3s20;s6s20;s21;s22;s23s24;s4s7;s26;s6s8;s28;s9;s10;s14;s16;s18;s23;s24;s25;s27;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11235.inp" -scrdir="/scratch/" chk=000151544.chk nprocshared=8 mem=21GB #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 000151544 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 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 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 6 7 8 9 9 9 9 10 11 11 12 13 14 14 15 15 16 16 18 19 20 20 21 22 23 23 24 24 25 26 27 27 27 28 29 29 29 10 12 10 18 13 21 17 26 19 22 28 26 28 10 11 14 30 31 12 13 16 15 18 32 17 19 17 33 34 20 21 22 23 24 25 35 25 36 37 27 38 39 40 29 41 42 43 1.4489 1.3696 1.4475 1.3764 1.3695 1.3727 1.3635 1.4035 1.2219 1.3621 1.4042 1.2239 1.2238 1.5452 1.4814 1.4781 1.0941 1.0972 1.3869 1.3867 1.383 1.397 1.3272 1.0792 1.4058 1.4716 1.3957 1.0854 1.0753 1.4711 1.3947 1.3971 1.3964 1.395 1.3952 1.0868 1.3951 1.0871 1.0862 1.5001 1.0928 1.0936 1.0927 1.4999 1.092 1.095 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 10 10 13 17 22 10 10 10 11 11 14 1 1 1 2 2 9 9 9 12 1 1 11 3 3 11 9 9 18 13 13 17 12 12 17 4 4 15 2 2 14 5 5 15 19 19 21 3 3 20 6 6 20 21 21 25 22 22 25 23 23 24 4 4 7 26 26 26 38 38 39 6 6 8 28 28 28 41 41 42 1 2 3 4 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 12 18 21 26 28 11 14 30 14 30 30 2 9 31 9 31 31 12 13 13 11 16 16 11 15 15 18 32 32 17 19 19 17 33 33 15 16 16 14 34 34 15 20 20 21 22 22 20 23 23 20 24 24 25 35 35 25 36 36 24 37 37 7 27 27 38 39 40 39 40 40 8 29 29 41 42 43 42 43 43 105.3478 104.2053 118.263 114.0319 114.081 100.4794 101.4639 111.8235 115.9456 112.5253 113.2254 111.0943 110.1249 107.9092 108.6465 107.7862 111.2672 109.76 129.6892 120.5476 114.2756 123.6748 122.049 117.7462 124.0782 118.1755 108.8261 125.7978 125.3638 121.0597 118.4487 120.4916 118.1124 120.0617 121.8115 122.5203 117.4246 120.0551 116.8371 114.9026 128.2593 121.728 121.6197 116.6523 118.7138 120.7671 120.5191 123.8425 116.4802 119.6772 122.8025 117.6519 119.5455 120.0033 120.4699 119.5267 120.1489 120.9883 118.8589 120.1059 119.9406 119.9533 125.8476 109.9427 124.2096 109.706 109.377 109.7254 108.6333 110.6721 108.6982 125.7919 109.995 124.213 111.1998 108.4242 110.9082 108.2833 111.0624 106.7898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 12 12 12 10 10 18 18 18 10 10 21 21 13 13 26 26 17 17 28 28 22 22 11 11 11 14 14 14 30 30 30 10 10 14 14 30 30 10 10 11 11 30 30 9 9 13 13 9 9 12 12 1 1 11 11 3 3 11 11 9 9 32 32 13 13 19 19 13 13 17 17 12 12 33 33 5 5 15 15 19 19 22 22 19 19 21 21 3 3 20 20 6 6 20 20 21 21 35 35 22 22 36 36 4 4 4 7 7 7 6 6 6 8 8 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 10 10 10 12 12 10 10 10 18 18 13 13 21 21 17 17 26 26 22 22 28 28 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 29 29 29 29 29 29 2 9 31 11 16 1 9 31 14 34 11 15 20 23 15 16 7 27 20 24 8 29 1 2 31 1 2 31 1 2 31 12 13 12 13 12 13 18 32 18 32 18 32 1 16 1 16 3 15 3 15 17 33 17 33 17 19 17 19 2 34 2 34 4 16 4 16 5 20 5 20 4 15 4 15 21 22 21 22 3 23 3 23 6 24 6 24 25 35 25 35 25 36 25 36 24 37 24 37 23 37 23 37 38 39 40 38 39 40 41 42 43 41 42 43 -119.5996 0.8202 122.4478 -0.1622 179.5558 120.4769 -0.8137 -121.496 -0.1271 -179.784 179.6621 -0.4618 0.3527 -179.6727 -119.9541 60.0019 -0.1193 -179.9967 -120.0789 60.0031 -120.1165 59.9921 -1.1008 120.7826 -120.709 -120.5405 1.3429 119.8513 118.4855 -119.6311 -1.1227 0.9879 -179.6789 109.335 -71.3318 -118.0894 61.2438 -1.4003 179.8251 -109.1619 72.0635 118.5859 -60.1887 -0.5866 179.6903 -179.9908 0.2861 0.2857 -179.5979 179.5571 -0.3265 -179.7802 -1.1387 -0.0835 178.558 -179.6949 0.2459 0.1807 -179.8784 1.0552 -179.3412 179.8365 -0.5599 179.9692 0.0142 0.0295 -179.9254 179.9696 0.0792 -0.0892 -179.9795 179.9781 -0.0647 1.3618 -178.6811 179.934 -0.0944 -0.1755 179.7961 -0.0386 179.9876 179.9896 0.0158 0.1086 -179.9749 -179.9203 -0.0038 -179.994 -0.0165 -0.0183 179.9592 179.915 0.637 -0.0058 -179.2838 0.0089 179.8455 -179.9689 -0.1322 0.0032 -179.8334 179.2965 -0.5401 -60.2548 -179.3154 61.5332 119.8654 0.8048 -118.3467 -80.774 160.2871 43.3384 99.3325 -19.6064 -136.5551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 258 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 43 43 43 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= 20503 NPrTT= 107604 LenC2= 16866 LenP2D= 52454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.54D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00189 0.00593 0.00635 0.01024 0.01236 0.01474 0.01673 0.01767 0.01795 0.01826 0.01884 0.01938 0.02021 0.02053 0.02112 0.02128 0.02136 0.02145 0.02151 0.02154 0.02158 0.02212 0.02236 0.02244 0.02369 0.02804 0.03929 0.04093 0.04308 0.04632 0.04725 0.05340 0.05712 0.07083 0.07106 0.07305 0.07425 0.07513 0.07956 0.09496 0.10598 0.11239 0.15313 0.15710 0.15874 0.15972 0.15984 0.15997 0.16003 0.16023 0.16034 0.16189 0.16260 0.16889 0.18757 0.20540 0.21675 0.22074 0.23154 0.23415 0.23588 0.23936 0.24564 0.24780 0.24928 0.24944 0.24972 0.25045 0.25363 0.25450 0.25710 0.25946 0.27809 0.28936 0.30909 0.31457 0.32406 0.32673 0.33086 0.33510 0.34045 0.34073 0.34247 0.34344 0.34423 0.34517 0.34541 0.34624 0.34825 0.35152 0.35217 0.35255 0.35351 0.36009 0.36109 0.36584 0.37965 0.38239 0.40836 0.42105 0.42191 0.43424 0.44373 0.44850 0.45261 0.46089 0.46217 0.46366 0.46825 0.47179 0.47745 0.48214 0.48741 0.50263 0.50440 0.52063 0.56217 0.57046 0.57895 0.91797 0.93263 0.93478 RFO step: Lambda=-3.38412026D-08. 1 2 3 0.00095778 0.00000158 0.00000000 0.00000152 0.00000005 0.00000005 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 R44 R45 R46 R47 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 A76 A77 A78 A79 A80 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.83542 2.64544 2.76493 2.69269 2.64965 2.65583 2.66386 2.73494 2.41350 2.65936 2.73031 2.34068 2.33273 2.97821 2.86916 2.89194 2.08554 2.07555 2.65716 2.64131 2.65640 2.70325 2.55833 2.05646 2.71828 2.79748 2.65575 2.06175 2.05736 2.81509 2.69235 2.71221 2.66179 2.66184 2.65800 2.06536 2.67166 2.06651 2.06818 2.83711 2.08841 2.07842 2.08100 2.86488 2.08466 2.07875 2.08384 1.87777 1.86361 2.08952 2.07716 2.16706 1.78348 1.77945 1.97038 1.99266 1.96350 1.95914 1.91847 1.86905 1.85220 1.87432 1.87656 2.07082 1.91700 2.29747 2.06779 1.97343 2.16236 2.14682 2.02096 2.13304 2.12910 1.90669 2.16192 2.21401 2.03471 2.08828 2.15755 2.04672 2.13567 2.10074 2.12079 2.02029 2.14091 1.99534 1.98508 2.30256 2.14022 2.11699 2.02565 2.09868 2.15607 2.02784 2.12263 2.00627 2.15428 2.14243 2.01980 2.11468 2.06803 2.08157 2.13347 2.09991 2.06438 2.11871 2.10130 2.09179 2.09005 2.12586 1.90859 2.24834 1.87196 1.92249 1.94121 1.90232 1.88858 1.93547 2.04338 2.02834 2.20804 1.95491 1.89421 1.90504 1.91712 1.89666 1.89502 -2.08525 -0.05441 2.17371 0.00308 -3.10290 1.92934 -0.09819 -2.34504 0.08838 -3.07228 -3.11513 0.04057 -0.08230 3.06143 -1.05288 2.13981 -0.28937 2.88026 -1.24701 2.01370 2.96889 -0.25577 0.07987 2.13973 -2.01339 -1.98465 0.07521 2.20527 2.19305 -2.03027 0.09979 -0.07991 3.10977 1.82634 -1.26716 -2.19785 0.99183 -0.02467 3.08282 -1.93339 1.17410 2.08862 -1.08707 0.05236 -3.12448 -3.13011 -0.02377 -0.02670 3.10082 -3.11683 0.01069 3.11693 -0.01364 0.01441 -3.11616 3.13668 0.07022 0.01006 -3.05640 -0.03788 3.12717 3.13909 0.02097 -3.10678 -0.01986 -0.04360 3.04332 2.98135 -0.13274 -0.07955 3.08955 3.09801 0.00817 -0.05437 3.13897 -3.02082 0.15943 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0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00007 -0.00006 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00006 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00007 -0.00008 0.00011 -0.00005 -0.00012 0.00006 0.00001 -0.00001 -0.00004 -0.00008 -0.00010 0.00004 0.00002 -0.00010 -0.00005 -0.00007 0.00010 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 -0.00014 0.00013 0.00020 0.00014 0.00012 -0.00003 0.00010 0.00008 0.00005 0.00011 0.00003 -0.00001 0.00005 0.00007 0.00003 0.00010 -0.00006 -0.00001 -0.00004 0.00002 -0.00002 0.00004 0.00007 0.00006 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00003 0.00004 0.00003 0.00003 0.00001 0.00002 -0.00005 -0.00008 -0.00005 -0.00009 -0.00011 0.00000 -0.00010 0.00002 -0.00006 0.00005 -0.00003 0.00008 0.00006 0.00014 0.00003 0.00011 0.00008 -0.00003 0.00007 -0.00004 -0.00004 0.00001 -0.00012 -0.00007 0.00003 0.00006 -0.00001 0.00002 -0.00007 -0.00006 -0.00003 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00004 -0.00001 0.00006 0.00001 0.00017 0.00016 0.00020 0.00024 0.00023 0.00027 0.00183 0.00172 0.00183 0.00198 0.00188 0.00199 0.00032 -0.00011 -0.00021 0.00012 -0.00006 -0.00003 -0.00015 0.00011 0.00001 -0.00012 0.00009 -0.00003 -0.00001 -0.00010 0.00001 0.00006 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00002 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00003 0.00005 -0.00003 0.00001 0.00005 -0.00004 -0.00001 0.00007 -0.00003 -0.00001 -0.00003 0.00004 -0.00005 -0.00005 -0.00008 -0.00010 0.00006 0.00013 0.00003 -0.00003 -0.00002 0.00005 0.00005 0.00002 -0.00007 0.00002 0.00001 -0.00003 -0.00001 -0.00005 0.00006 0.00004 0.00001 -0.00005 0.00006 -0.00004 -0.00003 0.00000 0.00006 -0.00006 -0.00007 -0.00003 0.00010 -0.00005 0.00001 0.00004 -0.00004 0.00002 0.00003 0.00004 -0.00003 -0.00001 0.00007 -0.00002 -0.00004 -0.00001 0.00005 -0.00004 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00005 0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00031 0.00003 -0.00029 0.00007 0.00002 -0.00016 -0.00036 -0.00036 -0.00044 0.00025 0.00015 -0.00042 -0.00033 -0.00048 0.00026 0.00020 -0.00073 -0.00089 0.00112 0.00091 -0.00027 -0.00033 -0.00012 0.00014 0.00055 0.00048 -0.00048 -0.00054 0.00033 0.00026 0.00051 0.00034 0.00028 0.00052 0.00042 0.00035 0.00060 -0.00019 -0.00001 -0.00020 -0.00001 -0.00025 -0.00007 -0.00012 -0.00010 -0.00018 -0.00016 -0.00017 -0.00014 -0.00003 0.00007 -0.00019 -0.00009 -0.00026 -0.00010 -0.00006 0.00010 0.00015 0.00009 0.00004 -0.00002 0.00011 0.00005 -0.00006 -0.00013 -0.00007 0.00001 -0.00010 -0.00002 -0.00006 0.00002 0.00001 0.00009 0.00052 0.00055 0.00044 0.00047 0.00006 -0.00001 0.00012 0.00005 -0.00030 -0.00052 -0.00033 -0.00055 -0.00050 -0.00027 -0.00030 -0.00007 0.00018 0.00025 -0.00003 0.00004 0.00027 0.00028 0.00005 0.00006 0.00007 0.00007 0.00000 -0.00001 -0.00001 0.00006 -0.00002 0.00005 -0.00001 -0.00008 -0.00001 -0.00007 0.00010 0.00013 0.00015 0.00039 0.00041 0.00043 0.00431 0.00401 0.00435 0.00425 0.00394 0.00428 2.83574 2.64533 2.76472 2.69281 2.64960 2.65580 2.66370 2.73505 2.41351 2.65924 2.73040 2.34065 2.33272 2.97811 2.86917 2.89200 2.08554 2.07555 2.65719 2.64130 2.65641 2.70323 2.55830 2.05646 2.71831 2.79747 2.65576 2.06176 2.05736 2.81515 2.69233 2.71226 2.66180 2.66184 2.65799 2.06535 2.67166 2.06651 2.06819 2.83710 2.08840 2.07842 2.08100 2.86489 2.08461 2.07878 2.08388 1.87773 1.86362 2.08957 2.07712 2.16706 1.78355 1.77943 1.97037 1.99263 1.96354 1.95910 1.91842 1.86897 1.85210 1.87438 1.87670 2.07085 1.91696 2.29745 2.06785 1.97348 2.16238 2.14675 2.02098 2.13305 2.12907 1.90668 2.16186 2.21407 2.03476 2.08829 2.15751 2.04679 2.13563 2.10072 2.12079 2.02035 2.14085 1.99527 1.98505 2.30265 2.14017 2.11699 2.02569 2.09864 2.15609 2.02786 2.12267 2.00624 2.15427 2.14250 2.01977 2.11464 2.06802 2.08162 2.13343 2.09992 2.06440 2.11868 2.10132 2.09178 2.09003 2.12582 1.90857 2.24838 1.87197 1.92245 1.94121 1.90231 1.88861 1.93548 2.04339 2.02835 2.20801 1.95522 1.89424 1.90475 1.91719 1.89669 1.89485 -2.08562 -0.05477 2.17327 0.00333 -3.10275 1.92893 -0.09852 -2.34552 0.08864 -3.07209 -3.11586 0.03967 -0.08118 3.06233 -1.05315 2.13947 -0.28948 2.88040 -1.24646 2.01418 2.96841 -0.25631 0.08020 2.13999 -2.01288 -1.98431 0.07549 2.20579 2.19347 -2.02992 0.10039 -0.08011 3.10975 1.82615 -1.26718 -2.19810 0.99176 -0.02480 3.08272 -1.93357 1.17395 2.08845 -1.08721 0.05233 -3.12441 -3.13030 -0.02385 -0.02697 3.10072 -3.11690 0.01078 3.11708 -0.01355 0.01445 -3.11618 3.13679 0.07026 0.01000 -3.05653 -0.03796 3.12718 3.13900 0.02095 -3.10684 -0.01984 -0.04359 3.04341 2.98186 -0.13219 -0.07911 3.09002 3.09807 0.00816 -0.05425 3.13902 -3.02111 0.15891 0.09334 -3.00982 0.01164 -3.13204 3.11753 -0.02614 0.09649 3.11272 -3.00810 0.00813 -3.11998 0.00580 0.02358 -3.13383 3.03619 -0.08472 0.01158 -3.10933 -0.00230 3.12903 -3.12758 0.00374 -0.01475 3.13711 3.10551 -0.02582 -1.46391 2.75124 0.59805 1.70855 -0.35949 -2.51268 -0.67696 -2.79681 1.42428 2.37253 0.25267 -1.80942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000009 0.008503 0.000958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.132218e-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 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 6 7 8 9 9 9 9 10 11 11 12 13 14 14 15 15 16 16 18 19 20 20 21 22 23 23 24 24 25 26 27 27 27 28 29 29 29 10 12 10 18 13 21 17 26 19 22 28 26 28 10 11 14 30 31 12 13 16 15 18 32 17 19 17 33 34 20 21 22 23 24 25 35 25 36 37 27 38 39 40 29 41 42 43 1.5004 1.3999 1.4631 1.4249 1.4021 1.4054 1.4097 1.4473 1.2772 1.4073 1.4448 1.2386 1.2344 1.576 1.5183 1.5304 1.1036 1.0983 1.4061 1.3977 1.4057 1.4305 1.3538 1.0882 1.4385 1.4804 1.4054 1.091 1.0887 1.4897 1.4247 1.4352 1.4086 1.4086 1.4066 1.0929 1.4138 1.0936 1.0944 1.5013 1.1051 1.0999 1.1012 1.516 1.1032 1.1 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 A76 A77 A78 A79 A80 10 10 13 17 22 10 10 10 11 11 14 1 1 1 2 2 9 9 9 12 1 1 11 3 3 11 9 9 18 13 13 17 12 12 17 4 4 15 2 2 14 5 5 15 19 19 21 3 3 20 6 6 20 21 21 25 22 22 25 23 23 24 4 4 7 26 26 26 38 38 39 6 6 8 28 28 28 41 41 42 1 2 3 4 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 12 18 21 26 28 11 14 30 14 30 30 2 9 31 9 31 31 12 13 13 11 16 16 11 15 15 18 32 32 17 19 19 17 33 33 15 16 16 14 34 34 15 20 20 21 22 22 20 23 23 20 24 24 25 35 35 25 36 36 24 37 37 7 27 27 38 39 40 39 40 40 8 29 29 41 42 43 42 43 43 107.5882 106.7771 119.7205 119.0125 124.1636 102.1859 101.9551 112.8944 114.1709 112.5002 112.2506 109.92 107.0887 106.1231 107.3905 107.5192 118.6494 109.8359 131.6352 118.4759 113.0689 123.8941 123.0039 115.7924 122.2143 121.9882 109.2452 123.8687 126.8534 116.5805 119.6498 123.6187 117.2685 122.3648 120.3637 121.5125 115.754 122.6653 114.3248 113.7368 131.9267 122.6254 121.2944 116.0611 120.2455 123.5336 116.1865 121.6179 114.9511 123.4309 122.7521 115.7257 121.162 118.4894 119.2652 122.2389 120.3158 118.2801 121.3931 120.3958 119.8506 119.7509 121.8027 109.3539 128.8202 107.2555 110.1506 111.223 108.9948 108.2074 110.8945 117.0768 116.2153 126.5113 112.0081 108.5304 109.1507 109.8431 108.6707 108.5764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 12 10 10 18 18 18 10 10 21 21 13 13 26 26 17 17 28 28 22 22 11 11 11 14 14 14 30 30 30 10 10 14 14 30 30 10 10 11 11 30 30 9 9 13 13 9 9 12 12 1 1 11 11 3 3 11 11 9 9 32 32 13 13 19 19 13 13 17 17 12 12 33 33 5 5 15 15 19 19 22 22 19 19 21 21 3 3 20 20 6 6 20 20 21 21 35 35 22 22 36 36 4 4 4 7 7 7 6 6 6 8 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 10 10 10 12 12 10 10 10 18 18 13 13 21 21 17 17 26 26 22 22 28 28 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 29 29 29 29 29 2 9 31 11 16 1 9 31 14 34 11 15 20 23 15 16 7 27 20 24 8 29 1 2 31 1 2 31 1 2 31 12 13 12 13 12 13 18 32 18 32 18 32 1 16 1 16 3 15 3 15 17 33 17 33 17 19 17 19 2 34 2 34 4 16 4 16 5 20 5 20 4 15 4 15 21 22 21 22 3 23 3 23 6 24 6 24 25 35 25 35 25 36 25 36 24 37 24 37 23 37 23 37 38 39 40 38 39 40 41 42 43 41 42 -119.4763 -3.1173 124.5443 0.1766 -177.783 110.5432 -5.6259 -134.3609 5.0638 -176.0289 -178.4837 2.3245 -4.7155 175.4067 -60.3258 122.6018 -16.5796 165.0268 -71.4483 115.3764 170.1048 -14.6544 4.5762 122.5976 -115.3587 -113.7122 4.3092 126.3529 125.6527 -116.3258 5.7178 -4.5787 178.1764 104.6418 -72.6031 -125.9274 56.8278 -1.4136 176.6326 -110.7752 67.2711 119.6693 -62.2845 3.0001 -179.0195 -179.3423 -1.3618 -1.53 177.6638 -178.5815 0.6124 178.5868 -0.7816 0.8254 -178.5431 179.7187 4.0232 0.5766 -175.1189 -2.1705 179.1739 179.8569 1.2013 -178.0054 -1.1378 -2.4981 174.3695 170.8187 -7.6053 -4.5579 177.0181 177.503 0.4679 -3.1152 179.8496 -173.0801 9.1345 5.3666 -172.4188 0.6957 -179.4371 178.6386 -1.4942 5.5185 178.3317 -172.3496 0.4636 -178.777 0.3167 1.3477 -179.5586 173.9567 -4.8579 0.6637 -178.1509 -0.1309 179.2767 -179.1962 0.2115 -0.8441 179.7477 177.933 -1.4752 -83.8817 157.627 34.2572 97.8705 -20.6207 -143.9906 -39.0339 -160.475 81.356 135.6925 14.2513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 380.2198999999997 AuxInfo=1/0/N:29,27,25,24,23,14,18,16,28,26,9,22,21,12,17,11,20,15,19,13,10,8,7,5,2,6,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:43OOOOO1OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2s9;s9;s1s11;s3s11;s9;s13;s12;s4s15s16;s2s14;s5s15;s19;s3s20;s6s20;s21;s22;s23s24;s4s7;s26;s6s8;s28;s9;s10;s14;s16;s18;s23;s24;s25;s27;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388299 0.000000 4.671787 5.214996 0.000000 4.783026 6.775809 4.870143 0.000000 6.343372 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7.741892 5.740556 7.986123 5.196709 7.427411 6.211836 9.040903 3.935884 3.392254 4.274261 2.726328 4.605479 3.205094 4.134527 6.426108 6.637106 2.183745 1.103157 8.351483 10.193629 7.350072 8.245605 9.528169 5.555084 3.386258 4.851121 5.732993 7.343245 7.189669 0.000000 9.621924 10.660979 6.583265 6.161867 3.879963 3.403782 6.779632 2.612805 9.050454 10.128053 7.860403 8.300159 6.636633 9.040352 5.776901 7.708721 6.451854 9.962533 4.531125 4.531252 5.652950 3.994855 6.232517 4.767105 5.837483 6.217965 6.022401 2.137384 1.100027 9.485055 11.040745 8.526790 8.343806 10.421723 7.208151 4.835175 6.598454 4.990293 6.708446 6.442825 1.803012 0.000000 7.847064 8.907732 4.937813 4.705418 2.500098 2.947843 5.517344 3.064394 7.287084 8.342866 6.077515 6.526143 4.879774 7.337299 4.046647 6.005465 4.782919 8.262081 2.916631 3.100079 4.187134 3.079705 5.019029 4.130092 4.983893 4.977500 5.131566 2.147369 1.102718 7.756027 9.253709 6.901282 6.713061 8.783285 5.954234 4.595567 5.913555 4.273400 5.967081 5.552607 1.792148 1.788549 0.000000 0.2642506 0.1208173 0.0903170 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= 303 304 305 305 305 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 20503 NPrTT= 107604 LenC2= 17010 LenP2D= 52799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.96D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 304 304 306 306 306 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1408.07338731571 -1407.82346078359 0.249926532115 -1408.42903100301 -0.605570219416 -1408.54263335529 -0.113602352277 -1408.61472563671 -0.072092281429 -1408.62054457039 -0.005818933674 -1408.62162080983 -0.001076239439 -1408.62175249958 -0.000131689752 -1408.62176905303 -0.000016553447 -1408.62177464806 -0.000005595031 -1408.62181269309 -0.000038045035 -1408.62181292527 -0.000000232172 -1408.62181320618 -0.000000280918 -1408.62181358624 -0.000000380055 -1408.62181364988 -0.000000063637 -1408.62181365298 -0.000000003101 -1408.62181365315 -0.000000000170 -1408.62181365319 -0.000000000040 -1408.62181365324 -0.000000000050 -1408.62181365 19 1.404630032037e+03 -8.766334974564e+03 3.216921125795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892461. IVT= 326460 IEndB= 326460 NGot= 2818572288 MDV= 1531910548 LenX= 1531910548 LenY= 1531808983 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.99239633e-01 -1.89424002e+00 -4.60651207e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 8 8 8 6 6 6 6 6 6 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 -0.014527225 0.004614484 -0.001910345 -0.015235251 0.011884099 0.001508737 -0.007791615 -0.012044497 0.002056505 0.013242197 0.017374472 -0.005753174 0.039802749 0.060113049 -0.012641415 0.021329872 0.025335514 0.019916443 -0.019691575 -0.011059332 0.023203783 0.020696653 0.008854405 0.014980247 -0.000575406 0.005594798 0.010412882 -0.027525743 -0.004448671 0.032300223 0.011090472 -0.010037373 0.007278304 0.018730150 0.010160522 -0.005770840 -0.027880391 0.013970818 -0.004508568 0.020430385 -0.021898105 -0.000410139 0.030935658 0.001260023 -0.000155503 -0.005806862 0.011571805 -0.006951671 -0.031513076 -0.029311291 -0.000803748 -0.008960104 -0.022053940 -0.032520562 -0.026060894 -0.031313412 0.006904234 -0.016280965 0.021373708 -0.003454682 0.020341581 -0.020835587 0.006494844 -0.005590766 -0.027825474 0.009201238 -0.007187039 -0.016425392 0.003252043 0.011945434 -0.007602164 0.002341419 -0.002658318 -0.004194195 0.000404681 0.019850290 0.033481200 -0.010035194 -0.000917980 0.001440125 0.003390331 -0.009802972 -0.006409679 -0.027344569 0.006304538 0.008140190 -0.017279296 0.001165477 -0.002800238 0.005661956 -0.007463825 0.004915242 -0.001189740 0.005035487 -0.003001851 -0.000546841 -0.001200980 0.004312936 -0.000075306 -0.005171808 -0.004304848 -0.008281070 -0.005441559 -0.002324856 0.000575563 0.005616309 0.003482027 -0.000169631 0.001970893 -0.004834004 0.001231835 0.006898174 -0.000984914 -0.004752859 -0.001859479 0.002336648 0.003134455 0.002918479 0.001527397 -0.008054273 -0.004765753 -0.005993258 -0.000566201 0.003676917 -0.002691206 -0.004070915 -0.008072131 0.000650827 0.002996820 0.060113049 0.014645306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1408.67888646463 -1408.67889582261 -0.000009357972 -1408.67889552939 0.000000293219 -1408.67889589479 -0.000000365399 -1408.67889590419 -0.000000009401 -1408.67889590999 -0.000000005803 -1408.67889591043 -0.000000000438 -1408.67889591045 -0.000000000025 -1408.67889591044 0.000000000015 -1408.67889591 9 1.402363484827e+03 -8.756280682655e+03 3.213626160547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892461. IVT= 326460 IEndB= 326460 NGot= 2818572288 MDV= 1531910548 LenX= 1531910548 LenY= 1531808983 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= 50721 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.855242 -18.824196 -18.817699 -18.813709 -18.810769 -18.767726 -18.764225 -18.758763 -10.040906 -10.038820 -10.036512 -10.012378 -10.010194 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13243 0.85919 0.95721 0.90481 1.05661 1.06510 1.28206 0.25511 0.25733 0.44892 1.13244 0.85925 0.95889 0.89143 1.16623 1.14367 1.09670 0.34735 0.33149 0.27419 1.13228 0.85936 0.94397 0.90872 1.04105 1.14544 1.26354 0.21396 0.31708 0.44731 1.13236 0.85930 0.94703 0.90705 1.18988 1.06085 1.17972 0.35215 0.27286 0.38334 1.13250 0.85915 0.96745 0.89382 1.25409 1.12058 1.00059 0.37540 0.28783 0.36075 1.13234 0.85933 0.94487 0.90495 1.18543 1.11746 1.13296 0.36672 0.27103 0.34630 1.13254 0.85912 0.97883 0.85781 1.13795 1.17379 1.06502 0.39361 0.37206 0.22468 1.13255 0.85912 0.98281 0.84418 1.01955 1.04396 1.31043 0.31715 0.24073 0.42232 1.17429 0.81404 0.72538 0.65287 0.83579 0.88426 0.92657 0.04868 0.07924 0.18160 1.17463 0.81388 0.76495 0.57856 0.90513 0.70792 0.84419 0.11466 0.05890 0.14143 1.17421 0.81384 0.74320 0.41412 0.91069 0.88689 0.85324 -0.00760 -0.10981 0.22376 1.17443 0.81376 0.77534 0.35168 0.77008 0.96900 0.80522 0.02603 -0.14510 0.16710 1.17438 0.81362 0.76528 0.39820 0.91478 0.80382 0.82860 -0.02873 0.08776 0.19121 1.17436 0.81417 0.74803 0.48705 0.92094 0.85236 0.84239 0.12556 0.21091 0.08913 1.17420 0.81380 0.73896 0.46123 0.90902 0.88678 0.85371 -0.09164 -0.14543 0.26251 1.17426 0.81406 0.74353 0.57777 0.91134 0.92935 0.81906 0.18712 0.18532 0.24230 1.17444 0.81381 0.76842 0.38380 0.92363 0.79562 0.80383 -0.07039 -0.05303 0.16978 1.17455 0.81413 0.77953 0.44534 0.85600 0.78483 0.88298 0.09480 0.13489 0.14649 1.17449 0.81364 0.77674 0.35329 0.90796 0.86446 0.73552 0.03289 0.05867 0.15872 1.17424 0.81379 0.74239 0.46757 0.90403 0.89935 0.83646 -0.07104 -0.07858 0.23943 1.17443 0.81371 0.77208 0.36169 0.74122 0.96772 0.82732 0.02960 -0.07215 0.17010 1.17444 0.81380 0.76864 0.37144 0.87517 0.83261 0.81928 -0.00350 -0.05701 0.16691 1.17431 0.81407 0.74703 0.56355 0.92988 0.91293 0.79830 0.06281 0.16099 0.23382 1.17434 0.81403 0.74946 0.56950 0.94917 0.89245 0.78819 0.17877 0.04713 0.22119 1.17442 0.81411 0.75804 0.54445 0.91817 0.93235 0.74952 -0.02931 0.10153 0.22756 1.17478 0.81386 0.81923 0.23921 0.74561 0.81896 0.82445 0.11951 0.10121 0.06251 1.17415 0.81434 0.72827 0.71585 0.92350 0.89200 0.93808 0.19522 0.16688 0.20236 1.17475 0.81394 0.81297 0.23958 0.74700 0.81799 0.82748 0.11890 0.06235 0.14324 1.17417 0.81433 0.72924 0.71203 0.94839 0.92841 0.87233 0.22714 0.18776 0.17352 0.50933 0.21205 0.51570 0.22454 0.50731 0.22687 0.50529 0.20919 0.51051 0.22576 0.51043 0.22192 0.50966 0.22196 0.51385 0.24288 0.49648 0.21292 0.50493 0.25234 0.50458 0.25165 0.50574 0.24988 0.50531 0.23377 0.50129 0.21312 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 42 43 O O O O O O O O C C C C C C 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 -0.218784 -0.201640 -0.272713 -0.284542 -0.252156 -0.261386 -0.195403 -0.172802 -0.322717 -0.104255 0.097450 0.292453 0.051083 -0.264895 0.136843 -0.584096 0.290103 -0.113539 0.123600 0.072366 0.214288 0.238220 -0.397683 -0.384229 -0.190844 0.280667 -0.750662 0.241800 -0.767296 0.278622 0.259763 0.265820 0.285526 0.263735 0.267649 0.268379 0.243273 0.290597 0.242735 0.243770 0.244386 0.260926 0.285590 0.00000 -7.81755073e-01 -2.66623092e+00 -6.87669993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9870 -6.7769 -1.7479 7.2753 -181.0616 -147.9015 -163.5662 -14.3856 -9.0889 -6.3692 -16.8852 16.2749 0.6103 -14.3856 -9.0889 -6.3692 10.0280 -13.3722 -27.0566 -12.5378 -128.2115 11.0565 -3.2433 -36.1501 -8.1601 -15.2023 -10428.8846 -4157.8432 -812.9233 -1097.7709 -242.3212 -694.1832 25.2588 -85.7079 70.7207 -2342.2875 -1555.1076 -932.1398 37.0267 104.7283 -139.6157 0 -1408.6788959 5.679E-9 1.846E-5 -12.5537263,12.1000089,0.4537174,-10.6953778,-6.7573475,-4.7353207 C01 [X(C21H14O8)] -0.7817551 -2.6662309 -0.68767 @ 0.000015066 0.000002625 0.000000904 0.000010232 -0.000005200 -0.000002893 0.000027133 0.000030869 0.000012675 -0.000064754 -0.000067290 -0.000041860 -0.000020231 -0.000011906 0.000002820 0.000002193 -0.000009157 0.000004912 -0.000025486 0.000018142 -0.000019835 -0.000006077 0.000008757 -0.000012903 0.000001935 -0.000000960 -0.000010501 -0.000011024 0.000003143 0.000005750 0.000004867 0.000005463 0.000018559 -0.000014847 0.000008133 -0.000001886 0.000009428 -0.000025446 -0.000006441 0.000000692 -0.000004923 0.000004182 -0.000001162 -0.000012668 0.000003740 -0.000003013 -0.000014211 0.000003796 0.000020854 0.000064297 -0.000020520 -0.000006647 0.000008203 0.000007223 0.000007178 0.000019460 -0.000018764 -0.000007712 -0.000013762 0.000015733 -0.000038311 0.000009239 -0.000013229 0.000034729 -0.000004959 -0.000001844 0.000008970 -0.000008888 0.000002940 0.000003852 0.000015361 -0.000007868 -0.000017644 0.000006812 0.000004071 0.000088252 0.000017155 0.000070383 -0.000009416 -0.000007679 -0.000007122 -0.000003641 -0.000005581 0.000033769 0.000012687 -0.000020629 -0.000027110 -0.000003103 0.000005124 0.000004309 0.000000821 0.000001455 0.000006095 -0.000003208 -0.000003004 0.000003635 -0.000001716 0.000000300 -0.000003369 0.000000984 -0.000003324 0.000004032 0.000003503 -0.000000136 0.000002416 -0.000000796 -0.000005000 0.000004002 0.000002010 0.000000115 0.000002544 -0.000004262 0.000002422 -0.000009505 0.000002043 -0.000005932 -0.000005457 -0.000002595 0.000005327 -0.000004900 -0.000013592 -0.000000824 0.000000081 0.000003800 -0.000005196 0.000001435 -0.000001993 0.000004273 -0.000003999 380.2198999999997 AuxInfo=1/0/N:29,27,25,24,23,14,18,16,28,26,9,22,21,12,17,11,20,15,19,13,10,8,7,5,2,6,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:43OOOOO1OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2s9;s9;s1s11;s3s11;s9;s13;s12;s4s15s16;s2s14;s5s15;s19;s3s20;s6s20;s21;s22;s23s24;s4s7;s26;s6s8;s28;s9;s10;s14;s16;s18;s23;s24;s25;s27;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000151544 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H14O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 380.2198999999997 0 1 AuxInfo=1/0/N:29,27,25,24,23,14,18,16,28,26,9,22,21,12,17,11,20,15,19,13,10,8,7,5,2,6,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:43OOOOO1OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2s9;s9;s1s11;s3s11;s9;s13;s12;s4s15s16;s2s14;s5s15;s19;s3s20;s6s20;s21;s22;s23s24;s4s7;s26;s6s8;s28;s9;s10;s14;s16;s18;s23;s24;s25;s27;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13477.inp" -scrdir="/scratch/" chk=000151544-Freq.chk nprocshared=8 mem=21GB #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 000151544 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 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| 0.000137 0.000043 0.114937 0.023534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.178770e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2731.6121190927 318 752 318 102 102 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 43 43 43 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 0 0 380.2198999999997 AuxInfo=1/0/N:29,27,25,24,23,14,18,16,28,26,9,22,21,12,17,11,20,15,19,13,10,8,7,5,2,6,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:43OOOOO1OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2s9;s9;s1s11;s3s11;s9;s13;s12;s4s15s16;s2s14;s5s15;s19;s3s20;s6s20;s21;s22;s23s24;s4s7;s26;s6s8;s28;s9;s10;s14;s16;s18;s23;s24;s25;s27;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426525 0.000000 4.709641 5.315958 0.000000 4.858725 6.923100 4.958336 0.000000 6.512164 8.104248 4.185251 2.761060 0.000000 8.671113 9.927614 4.953817 5.498142 2.782174 0.000000 5.947467 8.107737 5.252976 2.349089 3.027041 4.987614 0.000000 9.797038 11.260366 6.781078 5.721746 3.293920 2.288007 5.450693 0.000000 2.474840 2.450091 3.019408 5.714501 6.313161 7.800033 6.442605 9.376004 0.000000 1.500438 1.463137 4.480006 6.005193 7.206916 9.025267 6.894657 10.417069 1.576003 0.000000 2.340828 3.439671 2.371722 4.224328 4.880834 6.621404 5.018767 8.038328 1.518293 2.408148 0.000000 1.399906 3.368303 3.662533 3.664519 5.118151 7.290972 4.766326 8.401300 2.393992 2.341039 1.406107 0.000000 3.633585 4.755609 1.402136 3.752330 3.690209 5.231644 4.336203 6.729670 2.660579 3.795707 1.397720 2.409330 0.000000 3.387111 2.335028 3.462404 6.508267 6.874693 8.228919 7.541568 9.774593 1.530351 2.413494 2.559289 3.392271 3.408088 0.000000 4.220951 5.773942 2.480081 2.485150 2.421016 4.479723 3.177904 5.641692 3.939990 4.801954 2.473528 2.826060 1.430500 4.679118 0.000000 2.475992 4.642143 4.238909 2.384062 4.367153 6.850933 3.779434 7.636627 3.743834 3.701005 2.471116 1.405707 2.838788 4.656106 2.495270 0.000000 3.717983 5.677467 3.751757 1.409652 2.969247 5.502033 2.808799 6.238598 4.313758 4.710579 2.816413 2.400267 2.440682 5.153004 1.438451 1.405365 0.000000 3.300481 1.424912 4.746268 7.077517 7.816867 9.399290 8.330027 10.801177 2.353836 2.318344 3.399902 3.765018 4.469473 1.353807 5.600585 5.025316 5.790293 0.000000 5.696053 7.122712 2.913310 2.995508 1.277168 3.022341 3.251022 4.235187 5.173836 6.201459 3.811663 4.302942 2.516547 5.750553 1.480362 3.862909 2.572661 6.781626 0.000000 6.437626 7.500113 2.470720 4.473107 2.413886 2.495148 4.411276 4.365177 5.330264 6.622334 4.244490 5.116289 2.849218 5.758483 2.519584 5.011800 3.875502 6.957883 1.489683 0.000000 6.002365 6.700204 1.405406 5.235996 3.689699 3.743940 5.254947 5.745761 4.424403 5.875310 3.670498 4.835438 2.427972 4.763360 2.861916 5.127705 4.295961 6.056453 2.527277 1.424728 0.000000 7.870085 8.896892 3.739564 5.484729 2.953437 1.407273 5.144404 3.592868 6.700002 8.035023 5.670922 6.541556 4.278673 7.057083 3.867287 6.356594 5.129984 8.286085 2.577074 1.435242 2.427863 0.000000 7.070519 7.438337 2.372631 6.637384 4.902834 4.236053 6.503291 6.405222 5.158241 6.704146 4.739170 6.024229 3.670910 5.313421 4.265546 6.462942 5.695235 6.654634 3.843488 2.495021 1.408561 2.836524 0.000000 8.716610 9.475484 4.196898 6.827462 4.358316 2.384405 6.396686 4.545877 7.211213 8.665967 6.416404 7.465189 5.085533 7.449633 4.988880 7.474318 6.342806 8.744990 3.861283 2.477153 2.793829 1.408586 2.447343 0.000000 8.367297 8.824681 3.666489 7.319049 5.159249 3.693750 6.988312 5.887942 6.548113 8.081432 6.027093 7.244107 4.842172 6.686596 5.147391 7.518871 6.578122 8.017379 4.353700 2.864940 2.419195 2.448125 1.406554 1.413784 0.000000 5.917948 8.068352 5.499054 1.447268 2.664124 5.077207 1.238633 5.165859 6.619755 7.002193 5.124095 4.714285 4.463588 7.555991 3.125414 3.512957 2.461838 8.246560 3.182539 4.566612 5.522501 5.324043 6.853575 6.680510 7.343226 0.000000 7.184596 9.319108 6.762364 2.405980 3.214814 5.427983 2.473801 4.852885 7.995963 8.345117 6.486347 6.017269 5.783184 8.823272 4.379094 4.723779 3.716037 9.464032 4.142277 5.491505 6.628895 5.994427 7.922360 7.384776 8.240794 1.501331 0.000000 9.036616 10.329005 5.718761 5.401307 2.723009 1.444817 5.312774 1.234429 8.406196 9.534811 7.142284 7.645121 5.799320 8.717474 4.857284 7.038146 5.660487 9.781771 3.402523 3.307351 4.638551 2.520216 5.264746 3.514101 4.793819 5.071787 5.077581 0.000000 8.826855 9.864230 5.549627 5.579810 3.098916 2.514168 6.066230 2.459493 8.124516 9.263948 6.949365 7.485890 5.674295 8.180192 4.878436 6.981764 5.705191 9.174882 3.576115 3.442920 4.572601 2.929007 5.174458 3.784492 4.832051 5.635138 5.683366 1.516032 0.000000 3.282455 3.195123 3.046297 6.322151 6.693870 7.884761 6.683479 9.641447 1.103622 2.248347 2.192183 3.196452 3.032811 2.199775 4.380014 4.480510 4.921522 3.114968 5.488565 5.433765 4.377840 6.720830 4.902541 7.077490 6.289756 7.045923 8.481929 8.659580 8.496563 0.000000 2.091158 2.077163 5.168335 6.656366 7.945202 9.708334 7.290051 11.160212 2.312995 1.098332 3.198148 3.075219 4.541720 3.276544 5.534060 4.346329 5.399397 3.133472 6.934669 7.329318 6.547677 8.720310 7.307120 9.309387 8.682059 7.529821 8.914969 10.309048 10.144959 2.534417 0.000000 4.348430 3.381013 3.177170 6.805337 6.747460 7.803885 7.804679 9.417964 2.320005 3.470284 3.062235 4.106882 3.495072 1.088232 4.768169 5.239921 5.483253 2.187298 5.603073 5.381339 4.298149 6.567463 4.660358 6.821203 5.984513 7.806449 9.023626 8.296582 7.667964 2.743691 4.308388 0.000000 2.780867 5.051114 5.329816 2.590936 5.041153 7.659802 4.091627 8.218151 4.583300 4.214009 3.464974 2.192789 3.929752 5.469061 3.478949 1.091029 2.171525 5.627746 4.741191 5.992276 6.197152 7.289602 7.544274 8.463733 8.573506 3.693692 4.716564 7.738333 7.705916 5.344347 4.747982 6.138650 0.000000 4.187432 2.112955 5.607027 7.862367 8.576251 10.136144 9.267111 11.471431 3.430709 3.311285 4.406783 4.701918 5.393330 2.233326 6.468518 5.874740 6.636909 1.088710 7.585867 7.738425 6.844814 9.022094 7.370067 9.441239 8.693366 9.097929 10.243290 10.434131 9.699895 4.149340 4.052063 2.734683 6.404481 0.000000 7.012274 7.068395 2.555928 7.303133 5.834171 5.328290 7.234427 7.492209 4.848582 6.420214 4.761610 6.135341 3.955232 4.889113 4.843558 6.792052 6.221857 6.228741 4.691459 3.468542 2.164189 3.929019 1.092940 3.451474 2.193863 7.620567 8.776230 6.342696 6.169957 4.457771 6.961508 4.186477 7.882557 6.912563 0.000000 9.784762 10.567156 5.289824 7.622173 5.016428 2.557488 7.068344 4.459734 8.303287 9.756470 7.496163 8.514969 6.152638 8.527584 5.960793 8.454715 7.265886 9.821246 4.728377 3.453339 3.886750 2.153964 3.445340 1.093551 2.192106 7.350866 7.906674 3.591008 3.999450 8.150535 10.390562 7.870948 9.414377 10.496435 4.370672 0.000000 9.238041 9.517450 4.540748 8.410098 6.235211 4.557539 8.023828 6.700872 7.267648 8.828076 6.907505 8.180436 5.803033 7.317603 6.208596 8.538876 7.643440 8.647599 5.448093 3.959355 3.415380 3.436536 2.169933 2.175363 1.094436 8.418923 9.307947 5.645107 5.660324 6.914433 9.385604 6.546070 9.604560 9.274769 2.534452 2.526686 0.000000 7.668651 9.648262 6.647406 2.828724 2.680957 4.671924 3.018838 3.839706 8.219164 8.733277 6.702183 6.412919 5.825005 8.915206 4.395353 5.202959 4.022724 9.632304 3.825353 5.063670 6.324162 5.378812 7.553067 6.765191 7.731464 2.111791 1.105137 4.128055 4.729507 8.704215 9.387259 8.984594 5.352710 10.369996 8.477813 7.205632 8.781341 0.000000 7.928346 10.144350 7.500416 3.332729 3.981756 5.838967 2.681463 5.169817 8.761886 9.089207 7.268974 6.799470 6.565189 9.689874 5.192340 5.521472 4.569343 10.355706 4.901629 6.151136 7.307800 6.527729 8.547512 7.873242 8.785392 2.145074 1.099853 5.572923 6.387698 9.163537 9.569241 9.911546 5.460621 11.177068 9.418285 8.312190 9.823808 1.795061 0.000000 7.131910 9.266105 7.277455 2.502743 3.903257 6.302403 3.278892 5.606780 8.210960 8.400185 6.726478 6.073359 6.185153 8.968522 4.818119 4.701708 3.911983 9.468008 4.781828 6.207086 7.279331 6.809395 8.619748 8.215546 9.022602 2.159552 1.101219 5.814577 6.209768 8.810107 8.998471 9.230597 4.486331 10.181239 9.429906 8.775729 10.104385 1.787326 1.812812 0.000000 9.047226 9.853893 5.355214 6.302760 3.784984 2.694355 6.739151 3.252546 8.052726 9.309812 7.026407 7.741892 5.740557 7.986123 5.196708 7.427411 6.211836 9.040903 3.935884 3.392254 4.274261 2.726329 4.605479 3.205094 4.134527 6.426108 6.637106 2.183745 1.103156 8.351482 10.193629 7.350073 8.245605 9.528169 5.555085 3.386258 4.851121 5.732992 7.343245 7.189668 0.000000 9.621924 10.660979 6.583265 6.161868 3.879962 3.403783 6.779632 2.612805 9.050453 10.128053 7.860403 8.300160 6.636634 9.040352 5.776901 7.708722 6.451853 9.962532 4.531125 4.531252 5.652950 3.994854 6.232517 4.767104 5.837482 6.217966 6.022401 2.137384 1.100027 9.485054 11.040745 8.526790 8.343806 10.421723 7.208151 4.835175 6.598453 4.990293 6.708446 6.442825 1.803011 0.000000 7.847064 8.907732 4.937813 4.705419 2.500098 2.947844 5.517344 3.064394 7.287084 8.342866 6.077515 6.526143 4.879774 7.337299 4.046646 6.005465 4.782918 8.262080 2.916631 3.100079 4.187133 3.079705 5.019028 4.130091 4.983893 4.977500 5.131565 2.147369 1.102718 7.756027 9.253709 6.901281 6.713061 8.783285 5.954234 4.595567 5.913554 4.273400 5.967081 5.552608 1.792148 1.788550 0.000000 C21H14O8 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 0 0 380.2198999999997 AuxInfo=1/0/N:29,27,25,24,23,14,18,16,28,26,9,22,21,12,17,11,20,15,19,13,10,8,7,5,2,6,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:43OOOOO1OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2s9;s9;s1s11;s3s11;s9;s13;s12;s4s15s16;s2s14;s5s15;s19;s3s20;s6s20;s21;s22;s23s24;s4s7;s26;s6s8;s28;s9;s10;s14;s16;s18;s23;s24;s25;s27;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2642506 0.1208173 0.0903170 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= 20503 NPrTT= 107604 LenC2= 17010 LenP2D= 52799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.96D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 304 304 304 305 306 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1408.15936327464 -1408.27951178845 -0.120148513813 -1408.40570652917 -0.126194740716 -1407.58860931451 0.817097214664 -1408.62438569863 -1.035776384120 -1408.66860335484 -0.044217656210 -1408.67758200081 -0.008978645978 -1408.67875199159 -0.001169990773 -1408.67883260155 -0.000080609967 -1408.67885045611 -0.000017854559 -1408.67885238704 -0.000001930927 -1408.67885060686 0.000001780182 -1408.67885324515 -0.000002638289 -1408.67885335110 -0.000000105953 -1408.67885344321 -0.000000092112 -1408.67885345009 -0.000000006878 -1408.67885345076 -0.000000000668 -1408.67885345079 -0.000000000033 -1408.67885345085 -0.000000000064 -1408.67885345 19 1.402363690955e+03 -8.756281395070e+03 3.213626731572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302892981. IVT= 326980 IEndB= 326980 NGot= 2818572288 MDV= 1531910028 LenX= 1531910028 LenY= 1531808463 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= 50721 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302578977. 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 9.48D+02 1.43D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 3.97D+02 2.80D+00. 129 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.45D+00 8.41D-02. 129 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.46D-03 2.68D-03. 119 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 4.00D-07 5.48D-05. 28 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 3.20D-11 3.70D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 5.69D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 666 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.570 -2.404 285.591 1.681 16.987 148.475 706.822 -16.130 576.612 1.698 68.580 270.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5165.500S Sat Sep 2 17:42:12 2017 -18.85524 -18.82420 -18.81768 -18.81371 -18.81076 -18.76772 -18.76423 -18.75876 -10.04091 -10.03882 -10.03651 -10.01237 -10.01019 -10.00954 -10.00082 -10.00042 -9.99786 -9.97699 -9.96201 -9.95396 -9.94958 -9.94537 -9.94500 -9.93808 -9.93311 -9.93265 -9.92679 -9.91361 -9.90111 -1.04177 -1.02752 -1.01716 -1.01105 -0.98314 -0.95730 -0.94970 -0.94723 -0.82418 -0.81026 -0.77096 -0.74101 -0.73270 -0.71370 -0.70751 -0.70053 -0.68792 -0.67593 -0.63059 -0.62740 -0.59877 -0.59275 -0.57098 -0.55002 -0.54374 -0.53459 -0.52711 -0.50741 -0.50536 -0.48107 -0.47011 -0.45988 -0.45457 -0.44917 -0.44622 -0.44176 -0.43533 -0.43190 -0.41963 -0.41440 -0.41335 -0.40874 -0.40534 -0.39373 -0.39296 -0.37764 -0.37620 -0.37466 -0.37181 -0.36526 -0.36309 -0.35964 -0.35770 -0.35315 -0.34375 -0.34119 -0.33878 -0.33477 -0.32879 -0.32625 -0.31873 -0.31674 -0.29650 -0.27879 -0.27417 -0.25824 -0.24798 -0.23692 -0.23092 -0.22889 -0.22226 -0.21600 -0.21358 -0.11647 -0.07477 -0.06643 -0.05736 -0.04570 -0.04422 -0.03730 -0.00481 0.01952 0.03047 0.04469 0.05801 0.06078 0.07007 0.07803 0.08897 0.09151 0.10198 0.10453 0.10731 0.11152 0.11491 0.12139 0.12295 0.12626 0.12773 0.13403 0.13589 0.14315 0.14573 0.14734 0.15733 0.16516 0.17148 0.17222 0.17758 0.18035 0.19179 0.19460 0.19881 0.20227 0.20472 0.21180 0.21551 0.22213 0.22927 0.23204 0.23908 0.24825 0.25090 0.25167 0.26120 0.26377 0.26790 0.27028 0.27243 0.27641 0.27952 0.28426 0.28993 0.29801 0.30042 0.31317 0.31810 0.31869 0.32350 0.32797 0.33246 0.33514 0.34192 0.34296 0.34793 0.35322 0.35493 0.36000 0.36428 0.36900 0.37590 0.37986 0.38358 0.38429 0.38857 0.39477 0.39739 0.40316 0.41119 0.41647 0.42289 0.42493 0.42996 0.43460 0.44901 0.46231 0.47094 0.48191 0.48459 0.48549 0.49609 0.49874 0.50958 0.51246 0.52155 0.52535 0.54086 0.54946 0.56585 0.57545 0.58168 0.58745 0.59570 0.59925 0.60643 0.62008 0.62645 0.63639 0.65171 0.66069 0.66534 0.66977 0.69034 0.70683 0.71814 0.72894 0.75452 0.76328 0.77378 0.77736 0.78833 0.81334 0.82210 0.82853 0.84196 0.85258 0.85484 0.85985 0.86903 0.87343 0.88658 0.89118 0.90616 0.91944 0.92307 0.94625 0.95738 0.96833 0.97440 0.97843 0.98105 0.99322 1.00876 1.01683 1.01885 1.03043 1.03750 1.04885 1.06324 1.07738 1.08967 1.09763 1.10368 1.11852 1.12611 1.13440 1.13683 1.13970 1.16035 1.16800 1.17936 1.21446 1.22355 1.23154 1.24288 1.25164 1.28911 1.30566 1.32329 1.37347 1.42767 1.45097 1.65661 1.66990 1.68254 1.69332 1.75237 1.77655 1.82099 1.83172 22.23071 22.37689 22.39149 22.40028 22.40948 22.47043 22.50538 22.52667 22.54861 22.57450 22.59537 22.60165 22.61591 22.62032 22.63317 22.65273 22.67856 22.70060 22.71542 22.75628 22.79567 41.47987 41.49976 41.51960 41.53212 41.53796 41.54395 41.56097 41.59896 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 42 43 O O O O O O O O C C C C C C 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 -0.218690 -0.201663 -0.272726 -0.284543 -0.252168 -0.261429 -0.195364 -0.172805 -0.322621 -0.104319 0.097685 0.291978 0.051246 -0.264806 0.136446 -0.583883 0.290349 -0.113518 0.123682 0.072170 0.214405 0.238493 -0.397746 -0.384377 -0.190882 0.280624 -0.750596 0.241795 -0.767363 0.278529 0.259774 0.265799 0.285460 0.263743 0.267640 0.268392 0.243273 0.290584 0.242725 0.243756 0.244396 0.260944 0.285611 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 25 26 27 28 29 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.218690 -0.201663 -0.272726 -0.284543 -0.252168 -0.261429 -0.195364 -0.172805 -0.044092 0.155455 0.097685 0.291978 0.051246 0.000992 0.136446 -0.298422 0.290349 0.150225 0.123682 0.072170 0.214405 0.238493 -0.130106 -0.115985 0.052391 0.280624 0.026469 0.241795 0.023589 0.00000 1.43616728e+00 -2.34722156e+00 7.87813831e-01 3.62569856e+02 -2.40406298e+00 2.85590658e+02 1.68057673e+00 1.69865631e+01 1.48475326e+02 -9.0780 -4.4013 -2.9904 -0.0007 -0.0006 -0.0005 24.0289 36.0335 44.9113 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8371 36.0081 44.9088 46.9880 54.8309 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