Gaussian 09 GINC-KIMIK2073 CBGUSER 000276373 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:12,11,13,14,17,18,15,16,7,8,6,5,10,9,3,4,1,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3/rA:34OOOOCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s2s6s8;s3s4s5;s6;s8s11;s7;s10s13;s1;s2s15;s3;s4s17;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9496.inp" -scrdir="/scratch/" chk=000276373.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 000276373 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 16 16 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 12 13 13 14 15 15 15 16 16 17 17 17 18 18 9 15 9 16 10 17 10 18 6 7 10 19 9 11 20 8 13 21 9 12 22 14 12 23 24 14 25 26 16 27 28 29 30 18 31 32 33 34 1.4272 1.4472 1.4213 1.4476 1.4429 1.4448 1.4363 1.4472 1.5543 1.5862 1.5446 1.1104 1.5809 1.5257 1.0917 1.5614 1.5092 1.1089 1.5819 1.5238 1.09 1.5191 1.348 1.0726 1.0705 1.3382 1.0786 1.0744 1.5311 1.1026 1.1021 1.1024 1.1024 1.5346 1.1017 1.102 1.1019 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 6 6 6 7 7 10 5 5 5 9 9 11 5 5 5 8 8 13 7 7 7 9 9 12 1 1 1 2 2 6 3 3 3 4 4 5 6 6 12 8 8 11 7 7 14 10 10 13 1 1 1 16 16 27 2 2 2 15 15 29 3 3 3 18 18 31 4 4 4 17 17 33 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 17 18 7 10 19 10 19 19 9 11 20 11 20 20 8 13 21 13 21 21 9 12 22 12 22 22 2 6 8 6 8 8 4 5 14 5 14 14 12 23 23 11 24 24 14 25 25 13 26 26 16 27 28 27 28 28 15 29 30 29 30 30 18 31 32 31 32 32 17 33 34 33 34 34 110.6354 110.5952 109.8335 109.8705 103.5758 116.7994 110.3281 104.4698 111.748 109.6404 98.5042 108.1745 115.2449 98.59 117.1978 116.5443 103.5993 104.8717 111.2203 115.2117 110.1585 111.3784 98.5719 107.7431 115.4459 98.6186 116.9444 116.8484 107.6728 113.676 113.0946 113.4226 114.4707 94.2751 105.8265 108.2531 111.2718 112.9197 112.0921 106.4917 108.652 121.4042 129.9212 108.4527 121.977 129.5692 112.8435 119.8163 127.3402 111.2579 120.0432 128.6983 105.2977 105.825 105.7477 114.1989 114.3482 110.534 105.3699 106.2786 105.2015 114.1248 114.4716 110.4991 105.1598 107.1455 104.9473 113.8248 114.4181 110.5242 105.4017 104.8795 106.8946 114.3746 113.8821 110.5667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 15 15 15 9 9 9 16 16 16 9 9 9 17 17 17 10 10 10 18 18 18 10 10 10 7 7 7 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 11 11 11 20 20 20 5 5 9 9 20 20 5 5 5 13 13 13 21 21 21 5 5 8 8 21 21 7 7 7 12 12 12 22 22 22 7 7 9 9 22 22 3 3 4 4 5 5 6 6 23 23 7 7 25 25 1 1 1 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 9 9 9 15 15 15 9 9 9 16 16 16 10 10 10 17 17 17 10 10 10 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 6 8 16 27 28 1 6 8 15 29 30 4 5 14 18 31 32 3 5 14 17 33 34 9 11 20 9 11 20 9 11 20 8 13 21 8 13 21 8 13 21 3 4 14 3 4 14 3 4 14 1 2 8 1 2 8 1 2 8 12 23 12 23 12 23 9 12 22 9 12 22 9 12 22 14 25 14 25 14 25 1 2 6 1 2 6 1 2 6 11 24 11 24 11 24 13 26 13 26 13 26 8 24 8 24 10 26 10 26 2 29 30 2 29 30 2 29 30 4 33 34 4 33 34 4 33 34 2.5933 129.1234 -124.887 1.5292 -119.7515 122.9436 -5.9851 -132.6639 120.6927 6.7822 -114.6749 128.1061 -19.8565 -141.1703 102.1391 12.7763 -108.6605 133.8157 19.2296 137.4795 -102.2387 -11.3631 -132.4354 110.1401 37.7424 -64.2652 163.2949 151.9447 49.9371 -82.5028 -81.9902 176.0022 43.5623 -0.925 120.2517 -119.2374 -123.6997 -2.523 117.9879 117.8321 -120.9911 -0.4802 128.6774 11.854 -111.5839 -117.6229 125.5537 2.1159 2.271 -114.5524 122.0098 57.9131 -178.6378 -59.6208 167.8841 -68.6668 50.3502 -66.2587 57.1905 176.2075 68.635 -109.7966 -33.3119 148.2566 -159.6235 21.945 -36.2157 65.7513 -161.6097 -150.1543 -48.1873 84.4517 82.8297 -175.2032 -42.5642 2.161 -177.8489 115.3596 -64.6503 -118.2451 61.7451 -59.1091 177.065 58.9022 -168.6548 67.5193 -50.6435 65.2267 -58.5992 -176.762 -68.0119 111.6449 33.9218 -146.4215 160.1069 -20.2363 116.8507 -63.4135 -124.8631 54.8727 -0.911 178.8248 -0.394 179.9837 177.8604 -1.7619 -0.8314 179.4617 179.1794 -0.5276 -4.9482 111.2598 -120.0284 110.702 -133.0901 -4.3783 -120.582 -4.3741 124.3377 -0.8801 113.7798 -117.7288 116.0896 -129.2505 -0.7591 -115.4931 -0.8332 127.6582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9133 LenP2D= 30756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.14D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00146 0.00559 0.00644 0.00711 0.00924 0.01055 0.01256 0.01618 0.01771 0.02144 0.02258 0.02667 0.02954 0.03812 0.03960 0.04090 0.04243 0.04371 0.04664 0.04766 0.04887 0.05044 0.05110 0.05232 0.05394 0.05503 0.05626 0.05985 0.06180 0.06514 0.06610 0.07002 0.07159 0.07591 0.08187 0.08865 0.09744 0.10140 0.10378 0.10829 0.10876 0.11162 0.11263 0.11558 0.11585 0.12109 0.12184 0.13715 0.14423 0.14559 0.15651 0.15879 0.16026 0.16954 0.19166 0.20107 0.21408 0.21709 0.22315 0.23196 0.23336 0.23664 0.26101 0.26935 0.27200 0.28259 0.28513 0.28909 0.29140 0.30092 0.30779 0.32625 0.32769 0.32846 0.33213 0.33394 0.33433 0.33465 0.33490 0.33497 0.33732 0.34139 0.34488 0.34586 0.34758 0.35343 0.36253 0.36720 0.36852 0.37059 0.37500 0.38447 0.40292 0.49152 0.53437 RFO step: Lambda=-2.63077505D-08. 1 2 0.00046176 0.00000027 0.00000048 0.00000044 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 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 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.80092 2.79654 2.76308 2.79325 2.81595 2.78840 2.82597 2.79914 2.97494 2.98436 2.92891 2.08153 2.96381 2.88794 2.07574 3.00604 2.86160 2.08840 2.97408 2.87904 2.07824 2.86229 2.57944 2.05971 2.06363 2.56678 2.07032 2.06664 2.90498 2.09174 2.08223 2.09414 2.08004 2.90721 2.09470 2.08065 2.09276 2.08382 1.88333 1.86302 1.85646 1.88938 1.80056 2.05152 1.91167 1.85414 1.94440 1.89892 1.71511 1.90359 2.00507 1.73465 2.02229 2.03963 1.80373 1.81550 1.94712 2.04113 1.89336 1.95594 1.71228 1.88554 1.99989 1.73656 2.02863 2.05483 1.85374 2.00767 1.94703 1.96934 2.04043 1.64754 1.83195 1.89571 1.96018 2.01359 1.92945 1.83598 1.88679 2.16187 2.23204 1.88134 2.17790 2.22204 1.96483 2.13981 2.17852 1.95176 2.11858 2.21273 1.79085 1.92047 1.87588 1.94830 1.99578 1.92592 1.78417 1.93044 1.86872 1.94880 1.99935 1.92554 1.78207 1.93671 1.86985 1.94923 1.99675 1.92304 1.80216 1.92040 1.87694 1.94363 1.99145 1.92382 -0.06889 2.12286 -2.31046 0.43935 -1.63622 2.54927 -0.35270 -2.56766 1.83271 0.61678 -1.46027 2.72430 -0.41760 -2.58039 1.67956 0.65594 -1.42332 2.75998 -0.00186 2.08381 -2.11932 0.39646 -1.67979 2.50763 0.67598 -1.12138 2.83323 2.70884 0.91148 -1.41709 -1.39624 3.08958 0.76101 -0.02858 2.11184 -2.05949 -2.19706 -0.05665 2.05521 2.02074 -2.12203 -0.01018 2.24458 0.19437 -1.93660 -2.03503 2.19794 0.06697 0.06015 -1.99006 2.16215 0.96551 3.09603 -1.06380 2.90309 -1.24957 0.87379 -1.17928 0.95125 3.07460 1.20658 -1.86441 -0.57719 2.63500 -2.76607 0.44612 -0.62587 1.16844 -2.78641 -2.60812 -0.81381 1.51453 1.44278 -3.04610 -0.71776 0.02492 -3.12301 2.00054 -1.14739 -2.08102 1.05424 -1.04080 3.10458 1.03825 -2.95945 1.18593 -0.88040 1.09886 -1.03894 -3.10527 -1.19158 1.88785 0.58550 -2.61825 2.79266 -0.41110 2.00381 -1.12277 -2.23972 0.91689 -0.05514 3.10147 -0.00641 -3.08381 3.06090 -0.01649 0.01892 -3.13868 -3.11617 0.00941 -0.63839 1.42567 -2.65278 1.41756 -2.80157 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0.00005 0.00001 0.00001 0.00007 0.00012 0.00017 0.00001 0.00006 0.00011 0.00010 0.00014 0.00019 -0.00028 -0.00025 -0.00021 -0.00028 -0.00025 -0.00020 -0.00029 -0.00027 -0.00022 -0.00002 0.00007 0.00012 0.00004 0.00032 0.00003 -0.00028 0.00010 0.00001 0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00001 0.00000 -0.00002 0.00001 -0.00012 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00007 0.00002 -0.00002 0.00000 -0.00004 0.00003 -0.00002 -0.00002 0.00003 0.00002 -0.00005 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00001 0.00000 0.00003 0.00003 -0.00009 0.00000 0.00002 0.00008 -0.00011 -0.00017 0.00012 0.00007 0.00000 -0.00001 0.00005 -0.00005 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00004 0.00003 -0.00005 -0.00008 0.00001 0.00009 0.00001 0.00002 -0.00002 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-0.00003 0.00004 0.00006 0.00008 0.00002 0.00004 0.00014 0.00006 0.00011 0.00003 0.00003 0.00006 0.00011 -0.00002 0.00001 0.00007 0.00007 0.00010 0.00015 -0.00044 -0.00045 -0.00032 -0.00043 -0.00045 -0.00031 -0.00049 -0.00051 -0.00037 2.80090 2.79662 2.76320 2.79329 2.81627 2.78843 2.82568 2.79924 2.97495 2.98438 2.92895 2.08154 2.96378 2.88794 2.07573 3.00606 2.86157 2.08840 2.97403 2.87903 2.07823 2.86226 2.57944 2.05971 2.06363 2.56678 2.07032 2.06663 2.90491 2.09173 2.08223 2.09413 2.08005 2.90709 2.09469 2.08066 2.09276 2.08380 1.88333 1.86295 1.85648 1.88936 1.80057 2.05149 1.91170 1.85412 1.94439 1.89895 1.71512 1.90354 2.00507 1.73466 2.02228 2.03967 1.80372 1.81551 1.94712 2.04115 1.89334 1.95595 1.71227 1.88552 1.99991 1.73659 2.02860 2.05484 1.85374 2.00771 1.94706 1.96926 2.04043 1.64756 1.83202 1.89560 1.96001 2.01371 1.92952 1.83598 1.88678 2.16192 2.23198 1.88135 2.17793 2.22201 1.96483 2.13982 2.17852 1.95178 2.11852 2.21278 1.79087 1.92041 1.87580 1.94831 1.99586 1.92593 1.78419 1.93042 1.86863 1.94888 1.99936 1.92553 1.78210 1.93672 1.86989 1.94916 1.99673 1.92304 1.80204 1.92046 1.87684 1.94358 1.99160 1.92386 -0.06864 2.12302 -2.31025 0.43918 -1.63638 2.54918 -0.35290 -2.56784 1.83256 0.61689 -1.46026 2.72439 -0.41651 -2.57943 1.68070 0.65552 -1.42369 2.75957 -0.00321 2.08245 -2.12054 0.39757 -1.67860 2.50880 0.67590 -1.12146 2.83314 2.70873 0.91136 -1.41722 -1.39632 3.08950 0.76092 -0.02849 2.11194 -2.05938 -2.19693 -0.05650 2.05537 2.02086 -2.12190 -0.01003 2.24479 0.19448 -1.93665 -2.03485 2.19803 0.06689 0.06032 -1.98999 2.16206 0.96559 3.09608 -1.06377 2.90313 -1.24957 0.87377 -1.17920 0.95129 3.07463 1.20657 -1.86438 -0.57721 2.63502 -2.76609 0.44614 -0.62593 1.16839 -2.78644 -2.60819 -0.81386 1.51449 1.44269 -3.04616 -0.71781 0.02475 -3.12316 2.00036 -1.14755 -2.08120 1.05408 -1.04084 3.10452 1.03827 -2.95946 1.18589 -0.88035 1.09883 -1.03900 -3.10524 -1.19164 1.88776 0.58543 -2.61834 2.79258 -0.41120 2.00355 -1.12295 -2.23994 0.91675 -0.05517 3.10151 -0.00635 -3.08373 3.06092 -0.01645 0.01905 -3.13863 -3.11606 0.00945 -0.63836 1.42573 -2.65267 1.41754 -2.80156 -0.59677 -2.66369 -0.59960 1.60519 -0.64005 1.42002 -2.67145 1.43035 -2.79276 -0.60105 -2.65340 -0.59332 1.59839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.003311 0.000462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.883246e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 12 13 13 14 15 15 15 16 16 17 17 17 18 18 9 15 9 16 10 17 10 18 6 7 10 19 9 11 20 8 13 21 9 12 22 14 12 23 24 14 25 26 16 27 28 29 30 18 31 32 33 34 1.4822 1.4799 1.4622 1.4781 1.4901 1.4756 1.4954 1.4812 1.5743 1.5793 1.5499 1.1015 1.5684 1.5282 1.0984 1.5907 1.5143 1.1051 1.5738 1.5235 1.0998 1.5147 1.365 1.09 1.092 1.3583 1.0956 1.0936 1.5372 1.1069 1.1019 1.1082 1.1007 1.5384 1.1085 1.101 1.1074 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 = -0.0001|-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 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 9 9 10 10 6 6 6 7 7 10 5 5 5 9 9 11 5 5 5 8 8 13 7 7 7 9 9 12 1 1 1 2 2 6 3 3 3 4 4 5 6 6 12 8 8 11 7 7 14 10 10 13 1 1 1 16 16 27 2 2 2 15 15 29 3 3 3 18 18 31 4 4 4 17 17 33 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 17 18 7 10 19 10 19 19 9 11 20 11 20 20 8 13 21 13 21 21 9 12 22 12 22 22 2 6 8 6 8 8 4 5 14 5 14 14 12 23 23 11 24 24 14 25 25 13 26 26 16 27 28 27 28 28 15 29 30 29 30 30 18 31 32 31 32 32 17 33 34 33 34 34 107.9067 106.7432 106.3673 108.2538 103.1647 117.5437 109.5306 106.2342 111.4061 108.8003 98.2685 109.0674 114.8821 99.3882 115.8689 116.8623 103.3464 104.0205 111.5619 116.9483 108.4813 112.0672 98.1065 108.0336 114.5852 99.4975 116.2319 117.7332 106.2113 115.0313 111.5567 112.835 116.9078 94.3968 104.9629 108.616 112.3103 115.3704 110.5492 105.194 108.1049 123.866 127.8862 107.793 124.7847 127.3134 112.5764 122.6022 124.8203 111.8277 121.3856 126.7803 102.6079 110.0347 107.4803 111.6295 114.3497 110.3471 102.2252 110.606 107.0695 111.6581 114.5545 110.3254 102.105 110.9651 107.1344 111.6825 114.4052 110.1819 103.2559 110.031 107.5409 111.3616 114.1015 110.227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 15 15 15 9 9 9 16 16 16 9 9 9 17 17 17 10 10 10 18 18 18 10 10 10 7 7 7 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 11 11 11 20 20 20 5 5 9 9 20 20 5 5 5 13 13 13 21 21 21 5 5 8 8 21 21 7 7 7 12 12 12 22 22 22 7 7 9 9 22 22 3 3 4 4 5 5 6 6 23 23 7 7 25 25 1 1 1 27 27 27 28 28 28 3 3 3 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 9 9 9 15 15 15 9 9 9 16 16 16 10 10 10 17 17 17 10 10 10 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 6 8 16 27 28 1 6 8 15 29 30 4 5 14 18 31 32 3 5 14 17 33 34 9 11 20 9 11 20 9 11 20 8 13 21 8 13 21 8 13 21 3 4 14 3 4 14 3 4 14 1 2 8 1 2 8 1 2 8 12 23 12 23 12 23 9 12 22 9 12 22 9 12 22 14 25 14 25 14 25 1 2 6 1 2 6 1 2 6 11 24 11 24 11 24 13 26 13 26 13 26 8 24 8 24 10 26 10 26 2 29 30 2 29 30 2 29 30 4 33 34 4 33 34 4 33 -3.9469 121.6311 -132.3798 25.1726 -93.7484 146.0622 -20.2082 -147.116 105.0066 35.3391 -83.6674 156.0912 -23.9268 -147.8455 96.2319 37.5824 -81.5502 158.1351 -0.1068 119.3935 -121.4278 22.7154 -96.2451 143.6764 38.731 -64.2504 162.3323 155.2053 52.224 -81.1934 -79.9987 177.02 43.6027 -1.6373 120.9994 -118.0003 -125.8823 -3.2456 117.7547 115.7799 -121.5835 -0.5832 128.6052 11.1366 -110.9591 -116.5988 125.9326 3.837 3.4464 -114.0222 123.8821 55.3196 177.3897 -60.951 166.3351 -71.5948 50.0645 -67.5677 54.5023 176.1617 69.1322 -106.8231 -33.0706 150.9741 -158.484 25.5608 -35.8598 66.9464 -159.6493 -149.434 -46.6279 86.7764 82.6652 -174.5287 -41.1244 1.428 -178.9353 114.6227 -65.7406 -119.2334 60.4034 -59.6336 177.8792 59.4872 -169.5638 67.949 -50.443 62.9602 -59.527 -177.9191 -68.2724 108.1658 33.5469 -150.0149 160.0074 -23.5544 114.8098 -64.3297 -128.3264 52.5341 -3.1591 177.7013 -0.3674 -176.6891 175.3768 -0.9449 1.0838 -179.8333 -178.5434 0.5394 -36.5769 81.6848 -151.9933 81.2199 -160.5184 -34.1965 -152.6219 -34.3602 91.9616 -36.6472 81.3874 -153.0445 81.9777 -159.9878 -34.4197 -152.0001 -33.9655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:12,11,13,14,17,18,15,16,7,8,6,5,10,9,3,4,1,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3/rA:34OOOOCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s2s6s8;s3s4s5;s6;s8s11;s7;s10s13;s1;s2s15;s3;s4s17;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299763 0.000000 4.954327 6.067848 0.000000 5.060849 5.234959 2.296853 0.000000 2.760394 3.703612 2.421623 2.485344 0.000000 2.519610 2.511152 3.668052 2.819442 1.554291 0.000000 2.768409 3.717936 3.451748 3.567013 1.586185 2.467633 0.000000 2.512091 2.526911 4.731765 4.201015 2.473583 2.318296 1.561396 0.000000 1.427244 1.421338 4.783810 4.274532 2.375256 1.580909 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6.963198 7.903879 0.000000 2.043223 3.161567 6.897812 7.095772 4.775279 4.461169 4.461577 3.933656 3.083742 6.310366 5.433668 5.189532 5.924456 6.782590 1.102086 2.224900 8.165807 8.273068 4.533356 4.779008 4.025432 3.798602 6.383045 5.951160 6.333951 7.852096 1.811838 0.000000 3.092832 2.050765 7.764709 7.210197 5.374669 4.440625 5.054816 3.831739 3.026212 6.809029 4.842887 4.526623 6.377164 7.218609 2.222465 1.102423 8.863522 8.539827 5.571377 4.760169 5.105070 3.626285 5.626545 5.050039 6.725705 8.238924 3.054315 2.437254 0.000000 3.157884 2.036639 7.452665 6.809340 5.232376 4.053897 5.455196 4.443619 3.106723 6.630903 4.696231 4.893207 6.837880 7.393449 2.226655 1.102429 8.377871 7.995939 5.292700 3.941786 5.628872 4.663407 5.278774 5.611102 7.427258 8.410079 2.440926 3.019189 1.811599 0.000000 6.995401 7.916052 2.059084 3.128499 4.360842 5.435286 5.256306 6.504561 6.699902 2.994842 5.747681 6.366080 4.704530 3.469961 8.360363 8.910522 1.101744 2.221405 4.444482 5.567867 5.717873 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2.502971 3.601843 3.808294 0.000000 3.740200 2.914614 4.435081 2.900079 2.526994 1.528230 2.905422 2.335648 2.361624 3.054232 0.000000 3.721345 2.944758 5.018966 3.809574 2.933665 2.344172 2.520330 1.523525 2.364169 3.581340 1.364981 0.000000 4.283666 5.066142 3.410769 3.495078 2.438420 3.484187 1.514294 2.647037 3.757162 2.380972 3.433155 2.964783 0.000000 4.938206 5.649387 2.495667 2.473999 2.434538 3.563642 2.391092 3.558768 4.346379 1.514660 3.496449 3.500752 1.358282 0.000000 1.479866 2.347405 6.292735 6.392445 4.152395 3.586859 4.206763 3.637532 2.394931 5.692889 4.669795 4.691088 5.717437 6.381203 0.000000 2.355052 1.478126 7.023907 6.636765 4.652934 3.709777 4.523917 3.429726 2.359664 6.137115 4.332762 4.191081 5.935511 6.675819 1.537249 0.000000 6.259629 7.153740 1.475556 2.367676 3.666917 4.642933 4.777578 5.961237 5.952711 2.374233 5.093158 5.854593 4.452938 3.248647 7.524477 8.168910 0.000000 6.119525 6.518747 2.344378 1.481239 3.571623 4.030359 4.852322 5.681546 5.531772 2.412066 4.260174 5.262425 4.677700 3.503759 7.264141 7.691991 1.538431 0.000000 2.585056 4.096307 2.410183 3.246616 1.101501 2.202513 2.230951 3.216093 2.761794 2.171616 3.481517 3.923922 3.209699 3.197172 3.893070 4.738286 3.733687 3.876394 0.000000 2.986946 2.843353 3.954393 3.131981 2.267165 1.098432 3.466860 3.351955 2.273699 3.168922 2.249230 3.317412 4.463733 4.342500 3.704521 3.939563 4.680404 3.909796 2.520906 0.000000 2.583616 4.165641 3.892318 4.568294 2.235660 3.221728 1.105132 2.205961 2.790648 3.247378 3.909024 3.470066 2.184456 3.143840 3.990707 4.557012 5.298578 5.596271 2.387444 4.099634 0.000000 2.901798 2.962405 5.737343 5.395310 3.473406 3.354825 2.279374 1.099755 2.283945 4.579670 3.320973 2.256102 3.185610 4.324330 3.793437 3.436206 6.938697 6.745253 4.074766 4.353764 2.504555 0.000000 4.733141 3.711429 4.753862 2.758574 3.291551 2.319463 3.867554 3.403142 3.373654 3.422250 1.089952 2.208715 4.145929 3.919653 5.576004 5.178944 5.104045 4.011781 4.221062 2.665758 4.909647 4.351179 0.000000 4.707793 3.753434 5.799747 4.441777 3.910527 3.412111 3.301874 2.326360 3.378665 4.325892 2.205180 1.092028 3.370417 3.940094 5.612082 4.939760 6.531177 5.919255 4.937614 4.343593 4.218801 2.686612 2.696324 0.000000 4.980735 5.693431 4.381940 4.466197 3.494769 4.433718 2.298068 3.125778 4.478285 3.435366 4.204544 3.445338 1.095567 2.178211 6.360783 6.473815 5.361685 5.649454 4.220135 5.463077 2.704875 3.329931 4.902812 3.558027 0.000000 6.031738 6.659999 2.946016 2.837167 3.478743 4.539756 3.450072 4.548581 5.402473 2.283758 4.291620 4.304370 2.195393 1.093620 7.472923 7.734388 3.273169 3.632230 4.190622 5.252682 4.150031 5.257577 4.513377 4.549962 2.638776 0.000000 2.130165 2.791340 6.332012 6.431527 4.407349 3.739883 4.821542 4.386466 2.936102 5.875352 4.959574 5.261925 6.314683 6.785824 1.106901 2.200631 7.457030 7.126251 4.007652 3.526111 4.682547 4.725401 5.734561 6.244823 7.075660 7.861263 0.000000 2.093735 3.313770 6.878066 7.243759 4.850512 4.532825 4.700305 4.252931 3.269655 6.389412 5.617257 5.484273 6.193563 6.970979 1.101871 2.230250 8.193646 8.091864 4.476615 4.717782 4.237038 4.189274 6.575281 6.351590 6.732062 8.061849 1.813151 0.000000 2.804598 2.136791 7.523274 7.184188 5.102443 4.331272 4.621352 3.414170 2.820851 6.570890 4.761259 4.294133 5.955705 6.878182 2.201958 1.108173 8.735973 8.342648 5.265932 4.769825 4.556788 3.066431 5.672483 4.877004 6.315866 7.917780 3.108085 2.474696 0.000000 3.318545 2.086041 7.851616 7.326894 5.533722 4.420265 5.552990 4.418148 3.271186 6.980443 4.976017 4.971397 6.947529 7.613782 2.231816 1.100710 8.915672 8.319821 5.593562 4.441240 5.633574 4.449180 5.679377 5.665766 7.510176 8.658533 2.475838 2.841882 1.813005 0.000000 6.981734 7.842447 2.139253 2.821056 4.285263 5.342780 5.129697 6.366303 6.602423 2.816784 5.569532 6.179435 4.473990 3.176173 8.321696 8.897567 1.108466 2.203532 4.495085 5.531589 5.671336 7.284215 5.541209 6.709167 5.224248 2.835642 8.353713 8.962334 9.373728 9.695756 0.000000 6.751312 7.804880 2.084903 3.328621 4.378941 5.343111 5.571980 6.792722 6.622651 3.297148 5.977028 6.797183 5.379903 4.251249 7.936699 8.724164 1.101031 2.231322 4.194238 5.221057 5.956940 7.763750 5.996247 7.537272 6.293011 4.295917 7.755109 8.557826 9.353416 9.430657 1.811929 0.000000 5.963322 6.332056 2.787058 2.131727 3.742543 3.956646 5.211507 5.921892 5.470461 2.974071 4.425353 5.578425 5.333178 4.304391 6.950414 7.442053 2.198721 1.107443 3.847989 3.540594 5.889505 7.009426 4.174625 6.347679 6.372014 4.606975 6.652367 7.808309 8.208772 7.966580 3.106438 2.469439 0.000000 7.098064 7.279438 3.311371 2.096327 4.524406 4.852481 5.695661 6.434122 6.380714 3.276595 4.803043 5.804699 5.339605 4.089909 8.225322 8.536627 2.228954 1.102709 4.936593 4.735368 6.514858 7.489446 4.336401 6.314804 6.220982 3.969371 8.089893 9.091009 9.175410 9.125083 2.472907 2.836622 1.812961 0.000000 0.9440688 0.2959943 0.2849094 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9120 LenP2D= 30626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.05D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.539183103610 -842.614304235177 -0.075121131566 -842.778819132489 -0.164514897312 -842.782732643057 -0.003913510568 -842.787497859202 -0.004765216146 -842.787763302591 -0.000265443388 -842.787812862706 -0.000049560115 -842.787818378024 -0.000005515318 -842.788134540930 -0.000316162907 -842.788135109765 -0.000000568834 -842.788135132295 -0.000000022530 -842.788135520264 -0.000000387969 -842.788135530926 -0.000000010662 -842.788135532141 -0.000000001216 -842.788135532284 -0.000000000142 -842.788135532246 0.000000000037 -842.788135532 16 8.397433515585e+02 -4.849043467882e+03 1.727377738532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51846251e-01 -4.22981991e-01 -7.81997672e-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 8 8 8 8 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 0.012466641 -0.001687911 -0.014150168 0.000299606 0.002746256 0.018523221 -0.004083182 -0.009164551 -0.019789541 -0.013154717 0.000078376 0.016784877 0.000249394 0.007453666 -0.008974009 -0.003387115 0.011186902 -0.000759490 0.001058505 -0.004492273 -0.006585838 0.001228872 -0.008707731 0.008010893 0.020904025 0.011207896 0.005805018 -0.010947180 0.011311149 -0.010996217 -0.001175692 -0.013870224 -0.000560812 -0.008190893 0.004251875 -0.011667952 -0.013148890 -0.000427290 -0.006979685 0.000591509 -0.013531526 0.005165360 -0.003218495 -0.008196627 -0.013911705 -0.011888127 0.001085267 0.009562953 0.010955266 -0.005760774 -0.008915725 0.005260107 -0.001592414 0.014052601 0.001686215 0.004725792 0.003789778 -0.001987633 -0.004331484 0.000663602 -0.000854859 0.000236602 0.002201374 -0.005487673 0.002978751 -0.002771622 0.005307714 0.001542223 0.011688656 0.002397512 0.012853326 0.009463894 0.002330076 0.011960925 -0.003075985 0.011868714 0.007548318 0.002144175 -0.007081001 -0.001967160 0.000225585 -0.007185315 -0.002899196 0.000567023 -0.005929064 -0.003071062 -0.004068420 -0.005925881 -0.002304783 -0.004424298 0.007025761 -0.002066945 0.004455547 0.005755813 -0.001479395 0.003773543 0.006638807 -0.002546234 0.000252242 0.007621182 -0.003069746 0.000501125 0.020904025 0.007855071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.808009107957 -842.808043241544 -0.000034133587 -842.808040475333 0.000002766211 -842.808044360449 -0.000003885116 -842.808044394440 -0.000000033991 -842.808044422525 -0.000000028085 -842.808044425878 -0.000000003352 -842.808044425980 -0.000000000102 -842.808044425980 0.000000000000 -842.808044426 9 8.388339947884e+02 -4.816474109884e+03 1.711613223499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.771138 -18.770956 -18.766150 -18.761294 -9.998604 -9.993072 -9.953938 -9.953604 -9.948724 -9.947247 -9.903584 -9.902679 -9.901582 -9.900143 -9.895532 -9.891844 -9.884550 -9.884060 -0.986919 -0.974138 -0.897864 -0.887175 -0.807417 -0.745307 -0.689193 -0.685537 -0.653155 -0.642384 -0.587560 -0.579208 -0.571059 -0.564262 -0.499806 -0.495442 -0.484839 -0.468455 -0.458816 -0.451798 -0.447278 -0.439668 -0.429924 -0.412102 -0.408777 -0.392649 -0.373062 -0.364335 -0.362386 -0.356875 -0.351314 -0.342863 -0.329457 -0.322874 -0.318055 -0.311894 -0.296046 -0.293615 -0.284522 -0.278609 -0.272984 -0.269045 -0.231231 -0.220449 -0.205895 -0.202668 -0.201956 -0.195513 -0.028009 -0.008755 0.036955 0.047353 0.060496 0.079792 0.088284 0.093997 0.102734 0.105359 0.109668 0.118697 0.128919 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1.749452 1.788992 1.834257 1.843310 22.382516 22.471980 22.484059 22.500175 22.553780 22.565000 22.584173 22.587504 22.616200 22.667171 22.684923 22.708910 22.726065 22.741623 41.557251 41.574828 41.595173 41.611617 29.116645 29.116344 29.116971 29.116917 15.960209 15.960556 15.958579 15.957768 15.958086 15.958459 15.956837 15.956767 15.957595 15.955363 15.956006 15.954375 15.954452 15.956893 2.250146 2.249148 2.780734 2.779708 1.355318 1.516391 1.637920 1.621992 1.541325 1.569076 1.712171 1.729675 1.654040 1.639917 1.482192 1.756308 1.443693 1.296159 1.144733 1.204806 1.299917 1.273979 1.305403 1.336545 1.343269 1.566913 1.408871 1.353679 1.423876 1.385424 1.402058 1.327016 1.341712 1.401379 1.658949 1.559545 1.762457 1.862528 1.436957 1.748259 2.112406 2.300112 1.610714 2.222470 2.041895 2.237863 1.988038 1.470491 1.566088 1.468984 1.996424 2.004092 2.159045 1.772824 1.530574 1.347125 1.268661 1.230208 1.520056 1.711603 1.531561 1.385164 1.564655 1.481906 1.387091 1.834836 1.416515 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57.408768 57.401946 57.407134 57.411926 57.379599 57.384580 57.407812 57.399003 57.402535 57.394612 57.390153 57.377494 105.841144 105.846026 105.844519 105.836162 8.388339947884D+02 PT12811.500S 2018-03-26T10:51:03.000+02:00 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 O O O O 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 -0.277531 -0.243898 -0.268630 -0.270417 -0.261617 -0.322498 -0.190986 -0.322606 0.262227 0.218768 -0.165933 -0.240893 -0.260153 -0.204440 -0.324454 -0.332264 -0.332709 -0.330579 0.298627 0.271372 0.267656 0.262070 0.253975 0.242946 0.243820 0.246426 0.223143 0.223809 0.220209 0.227001 0.216362 0.227066 0.226113 0.218016 0.00000 -9.99307 -9.95394 -9.95360 -9.94872 -9.94725 -9.90358 -9.90268 -9.90158 -9.90014 -9.89553 -9.89184 -9.88455 -9.88406 -0.98692 -0.97414 -0.89786 -0.88718 -0.80742 -0.74531 -0.68919 -0.68554 -0.65315 -0.64238 -0.58756 -0.57921 -0.57106 -0.56426 -0.49981 -0.49544 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77114 -18.77096 -18.76615 -18.76129 -9.99860 -9.99307 -9.95394 -9.95360 -9.94872 -9.94725 -9.90358 -9.90268 -9.90158 -9.90014 -9.89553 -9.89184 -9.88455 -9.88406 -0.98692 -0.97414 -0.89786 -0.88718 -0.80742 -0.74531 -0.68919 -0.68554 -0.65315 -0.64238 -0.58756 -0.57921 -0.57106 -0.56426 -0.49981 -0.49544 -0.48484 -0.46845 -0.45882 -0.45180 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2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13242 0.85926 0.94559 0.93024 1.07953 1.21711 1.10524 0.30222 0.37229 0.34900 1.13243 0.85922 0.95025 0.92310 0.94760 1.33355 1.11956 0.16032 0.46382 0.35952 1.13248 0.85922 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0.94115 0.08405 0.13695 0.16262 1.17442 0.81413 0.74997 0.60793 0.81957 0.93181 0.83878 0.10918 0.16972 0.11672 1.17442 0.81414 0.75027 0.60453 0.80513 0.95762 0.82743 0.09681 0.21911 0.08425 1.17443 0.81417 0.75002 0.59507 0.81911 0.84731 0.91881 0.12688 0.13257 0.12084 0.51179 0.18201 0.51709 0.21769 0.51257 0.21161 0.51753 0.22751 0.51333 0.23984 0.51462 0.25215 0.51484 0.24874 0.51407 0.24356 0.51468 0.27206 0.51391 0.26021 0.51443 0.27617 0.51389 0.25226 0.51475 0.27848 0.51409 0.25270 0.51496 0.27688 0.51417 0.26517 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 O O O O 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 -0.292912 -0.249374 -0.277583 -0.283644 -0.274799 -0.308122 -0.194388 -0.317146 0.278060 0.231835 -0.169231 -0.220803 -0.258099 -0.203225 -0.307670 -0.332221 -0.333699 -0.299216 0.306194 0.265214 0.275816 0.254960 0.246829 0.233237 0.236418 0.242371 0.213264 0.225879 0.209398 0.233848 0.206776 0.233212 0.208158 0.220663 0.00000 -1.56781609e-01 -3.36053530e-01 -1.80670620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3985 -0.8542 -0.4592 1.0485 -81.0208 -95.6336 -111.2491 -0.1562 9.8693 -3.8103 14.9471 0.3342 -15.2813 -0.1562 9.8693 -3.8103 -0.1127 15.6748 2.5683 1.4625 -34.7377 -9.5074 0.2531 6.3285 -0.4090 -9.1342 -3179.6540 -862.3130 -712.8930 27.3226 63.2685 3.6839 -4.7110 -15.5958 4.3239 -702.0375 -790.3331 -265.5081 -11.9419 -12.9237 0.8254 0 -842.8080444 6.673E-9 1.986E-5 11.1127675,0.2484684,-11.3612359,-0.1161661,7.3375731,-2.8328352 C01 [X(C14H16O4)] -0.1567816 -0.3360535 -0.1806706 @ 0.000017583 0.000005791 0.000002213 -0.000031138 -0.000016115 0.000043942 0.000006047 -0.000020347 -0.000050523 -0.000044641 0.000033944 -0.000046572 0.000010435 -0.000008631 0.000007839 -0.000012699 -0.000009754 0.000009830 0.000014405 0.000024093 0.000006736 -0.000011389 -0.000015268 0.000005765 0.000042820 0.000032192 -0.000054835 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AuxInfo=1/0/N:12,11,13,14,17,18,15,16,7,8,6,5,10,9,3,4,1,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3/rA:34OOOOCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s2s6s8;s3s4s5;s6;s8s11;s7;s10s13;s1;s2s15;s3;s4s17;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000276373 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:12,11,13,14,17,18,15,16,7,8,6,5,10,9,3,4,1,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3/rA:34OOOOCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s2s6s8;s3s4s5;s6;s8s11;s7;s10s13;s1;s2s15;s3;s4s17;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20164.inp" -scrdir="/scratch/" chk=000276373-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276373 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 16 16 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000234 0.000062 0.028781 0.007210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.844674e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1423.2188618309 212 496 212 66 66 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 34 34 34 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 0 232.1473999999999 AuxInfo=1/0/N:12,11,13,14,17,18,15,16,7,8,6,5,10,9,3,4,1,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3/rA:34OOOOCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s2s6s8;s3s4s5;s6;s8s11;s7;s10s13;s1;s2s15;s3;s4s17;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354753 0.000000 4.964784 6.141873 0.000000 5.187065 5.387859 2.368030 0.000000 2.777653 3.743991 2.469269 2.573864 0.000000 2.573685 2.525400 3.739603 2.931125 1.574270 0.000000 2.770158 3.786142 3.506765 3.668492 1.579257 2.470798 0.000000 2.527433 2.587977 4.819153 4.338992 2.486820 2.305467 1.590729 0.000000 1.482184 1.462160 4.824849 4.385108 2.376618 1.568384 2.390265 1.573814 0.000000 4.325632 5.087987 1.490138 1.495438 1.549913 2.671549 2.502971 3.601843 3.808294 0.000000 3.740200 2.914614 4.435081 2.900079 2.526994 1.528229 2.905422 2.335648 2.361624 3.054232 0.000000 3.721345 2.944759 5.018966 3.809574 2.933665 2.344172 2.520330 1.523525 2.364169 3.581339 1.364980 0.000000 4.283666 5.066142 3.410769 3.495077 2.438420 3.484186 1.514294 2.647037 3.757162 2.380971 3.433154 2.964783 0.000000 4.938206 5.649387 2.495667 2.473999 2.434537 3.563642 2.391091 3.558768 4.346380 1.514659 3.496449 3.500753 1.358282 0.000000 1.479867 2.347405 6.292735 6.392444 4.152395 3.586859 4.206764 3.637532 2.394931 5.692889 4.669795 4.691088 5.717437 6.381203 0.000000 2.355053 1.478126 7.023907 6.636764 4.652933 3.709777 4.523917 3.429726 2.359663 6.137115 4.332761 4.191081 5.935511 6.675819 1.537250 0.000000 6.259628 7.153739 1.475556 2.367675 3.666917 4.642932 4.777577 5.961236 5.952711 2.374232 5.093158 5.854593 4.452938 3.248646 7.524476 8.168909 0.000000 6.119525 6.518747 2.344379 1.481239 3.571624 4.030359 4.852322 5.681547 5.531772 2.412066 4.260174 5.262425 4.677701 3.503759 7.264141 7.691991 1.538431 0.000000 2.585055 4.096307 2.410183 3.246615 1.101500 2.202512 2.230951 3.216092 2.761794 2.171616 3.481517 3.923921 3.209698 3.197172 3.893070 4.738286 3.733686 3.876394 0.000000 2.986946 2.843353 3.954392 3.131981 2.267165 1.098433 3.466860 3.351955 2.273699 3.168922 2.249230 3.317413 4.463733 4.342500 3.704521 3.939562 4.680403 3.909796 2.520905 0.000000 2.583616 4.165641 3.892319 4.568294 2.235660 3.221728 1.105132 2.205961 2.790648 3.247379 3.909024 3.470067 2.184457 3.143840 3.990707 4.557011 5.298578 5.596272 2.387444 4.099634 0.000000 2.901798 2.962405 5.737343 5.395310 3.473406 3.354824 2.279375 1.099755 2.283944 4.579670 3.320972 2.256103 3.185610 4.324330 3.793437 3.436206 6.938696 6.745254 4.074765 4.353764 2.504555 0.000000 4.733141 3.711429 4.753862 2.758574 3.291551 2.319462 3.867554 3.403142 3.373654 3.422250 1.089952 2.208714 4.145928 3.919653 5.576004 5.178944 5.104044 4.011781 4.221062 2.665759 4.909647 4.351179 0.000000 4.707793 3.753433 5.799747 4.441776 3.910526 3.412110 3.301874 2.326360 3.378664 4.325892 2.205179 1.092027 3.370417 3.940095 5.612082 4.939759 6.531176 5.919255 4.937613 4.343593 4.218801 2.686612 2.696323 0.000000 4.980735 5.693431 4.381939 4.466196 3.494769 4.433717 2.298068 3.125778 4.478285 3.435366 4.204544 3.445338 1.095567 2.178212 6.360783 6.473815 5.361684 5.649455 4.220135 5.463077 2.704875 3.329932 4.902812 3.558028 0.000000 6.031738 6.659999 2.946016 2.837167 3.478743 4.539755 3.450072 4.548581 5.402474 2.283758 4.291620 4.304370 2.195393 1.093621 7.472924 7.734388 3.273169 3.632230 4.190622 5.252683 4.150032 5.257578 4.513377 4.549963 2.638776 0.000000 2.130165 2.791340 6.332012 6.431527 4.407349 3.739883 4.821542 4.386466 2.936101 5.875352 4.959574 5.261925 6.314683 6.785824 1.106900 2.200631 7.457030 7.126251 4.007652 3.526111 4.682547 4.725400 5.734561 6.244823 7.075660 7.861264 0.000000 2.093735 3.313771 6.878065 7.243759 4.850511 4.532825 4.700304 4.252931 3.269654 6.389411 5.617257 5.484273 6.193563 6.970978 1.101871 2.230251 8.193645 8.091864 4.476615 4.717782 4.237037 4.189273 6.575281 6.351590 6.732062 8.061849 1.813151 0.000000 2.804598 2.136791 7.523274 7.184187 5.102442 4.331272 4.621352 3.414170 2.820851 6.570889 4.761258 4.294133 5.955705 6.878182 2.201959 1.108172 8.735972 8.342648 5.265932 4.769825 4.556787 3.066431 5.672482 4.877004 6.315866 7.917780 3.108084 2.474696 0.000000 3.318546 2.086041 7.851616 7.326894 5.533722 4.420265 5.552990 4.418148 3.271185 6.980442 4.976017 4.971397 6.947529 7.613782 2.231816 1.100710 8.915671 8.319821 5.593562 4.441240 5.633574 4.449180 5.679377 5.665766 7.510177 8.658533 2.475838 2.841883 1.813006 0.000000 6.981734 7.842447 2.139253 2.821056 4.285263 5.342779 5.129697 6.366303 6.602424 2.816784 5.569532 6.179435 4.473991 3.176173 8.321696 8.897566 1.108466 2.203532 4.495085 5.531589 5.671336 7.284215 5.541209 6.709167 5.224248 2.835642 8.353713 8.962333 9.373728 9.695756 0.000000 6.751312 7.804880 2.084903 3.328621 4.378942 5.343111 5.571980 6.792722 6.622652 3.297148 5.977028 6.797183 5.379903 4.251248 7.936699 8.724164 1.101032 2.231322 4.194238 5.221056 5.956941 7.763750 5.996247 7.537272 6.293011 4.295917 7.755109 8.557826 9.353416 9.430657 1.811928 0.000000 5.963322 6.332056 2.787059 2.131728 3.742544 3.956646 5.211507 5.921892 5.470462 2.974072 4.425354 5.578425 5.333179 4.304391 6.950414 7.442053 2.198721 1.107444 3.847989 3.540594 5.889506 7.009426 4.174625 6.347679 6.372015 4.606976 6.652367 7.808309 8.208772 7.966580 3.106438 2.469439 0.000000 7.098063 7.279437 3.311371 2.096328 4.524406 4.852481 5.695661 6.434122 6.380714 3.276595 4.803043 5.804698 5.339605 4.089909 8.225321 8.536627 2.228953 1.102708 4.936593 4.735367 6.514858 7.489446 4.336401 6.314804 6.220981 3.969371 8.089893 9.091009 9.175410 9.125083 2.472907 2.836621 1.812961 0.000000 C14H16O4 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 0 232.1473999999999 AuxInfo=1/0/N:12,11,13,14,17,18,15,16,7,8,6,5,10,9,3,4,1,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3/rA:34OOOOCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s2s6s8;s3s4s5;s6;s8s11;s7;s10s13;s1;s2s15;s3;s4s17;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9440687 0.2959943 0.2849094 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= 9870 NPrTT= 50512 LenC2= 9120 LenP2D= 30626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.05D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.575981139987 -842.640945032034 -0.064963892047 -842.795676341395 -0.154731309362 -842.801771842788 -0.006095501393 -842.807419513354 -0.005647670566 -842.807746303664 -0.000326790310 -842.807813629559 -0.000067325895 -842.807819635623 -0.000006006064 -842.808035039403 -0.000215403780 -842.808035214966 -0.000000175563 -842.808035410777 -0.000000195811 -842.808035659911 -0.000000249134 -842.808035667199 -0.000000007288 -842.808035668067 -0.000000000868 -842.808035668105 -0.000000000038 -842.808035668124 -0.000000000019 -842.808035668 16 8.388340131016e+02 -4.816474135828e+03 1.711613225227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736084. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 1.99D+02 5.27D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 4.85D+01 1.89D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 2.00D-01 4.75D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 8.68D-05 8.69D-04. 70 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 1.06D-08 7.33D-06. 3 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 6.88D-13 5.74D-08. 3 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 4.62D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 484 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.191 -6.068 140.654 8.511 -3.592 122.702 277.136 -29.287 254.255 25.841 -12.201 229.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2718.700S 2018-04-25T20:29:20.000+02:00 -18.77115 -18.77095 -18.76615 -18.76129 -9.99860 -9.99307 -9.95394 -9.95360 -9.94872 -9.94725 -9.90359 -9.90268 -9.90158 -9.90014 -9.89553 -9.89184 -9.88456 -9.88407 -0.98692 -0.97414 -0.89787 -0.88717 -0.80742 -0.74531 -0.68919 -0.68554 -0.65315 -0.64238 -0.58756 -0.57921 -0.57106 -0.56426 -0.49981 -0.49544 -0.48484 -0.46845 -0.45882 -0.45180 -0.44728 -0.43967 -0.42992 -0.41210 -0.40878 -0.39265 -0.37306 -0.36434 -0.36239 -0.35688 -0.35131 -0.34286 -0.32946 -0.32288 -0.31806 -0.31189 -0.29605 -0.29361 -0.28452 -0.27861 -0.27299 -0.26904 -0.23123 -0.22045 -0.20590 -0.20267 -0.20196 -0.19551 -0.02801 -0.00876 0.03695 0.04735 0.06050 0.07980 0.08828 0.09399 0.10273 0.10536 0.10967 0.11870 0.12892 0.13044 0.13263 0.13828 0.14359 0.14849 0.15421 0.15745 0.16053 0.16247 0.16722 0.17606 0.17924 0.18451 0.18690 0.20074 0.20482 0.21044 0.21777 0.22093 0.23180 0.25075 0.25119 0.25676 0.26137 0.27124 0.27269 0.28351 0.28852 0.29600 0.30725 0.31305 0.31492 0.31736 0.32912 0.33236 0.33955 0.34159 0.34805 0.36268 0.37391 0.37763 0.37835 0.39224 0.39419 0.40499 0.41778 0.42807 0.43116 0.43868 0.44919 0.46482 0.47916 0.48517 0.49386 0.50267 0.50887 0.52537 0.52737 0.55041 0.58511 0.59441 0.62525 0.62896 0.64473 0.65239 0.65819 0.67506 0.68358 0.72089 0.74632 0.81123 0.81979 0.82755 0.83698 0.86056 0.87859 0.88774 0.90395 0.92943 0.93791 0.93848 0.95967 0.96368 0.97443 0.98184 0.99305 1.02830 1.04704 1.06478 1.07387 1.07658 1.07989 1.09302 1.10962 1.13644 1.14324 1.15026 1.15832 1.16878 1.17281 1.20091 1.22162 1.23861 1.26263 1.29059 1.33763 1.37731 1.40100 1.44755 1.48747 1.59449 1.74944 1.78899 1.83426 1.84331 22.38252 22.47198 22.48406 22.50018 22.55378 22.56500 22.58417 22.58750 22.61620 22.66717 22.68492 22.70891 22.72606 22.74162 41.55725 41.57483 41.59517 41.61161 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 O O O O 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 -0.292904 -0.249357 -0.277578 -0.283666 -0.274613 -0.308123 -0.194460 -0.317042 0.278070 0.231896 -0.169301 -0.220858 -0.258071 -0.203350 -0.307708 -0.332234 -0.333687 -0.299246 0.306182 0.265205 0.275796 0.254929 0.246862 0.233249 0.236404 0.242370 0.213283 0.225888 0.209402 0.233854 0.206773 0.233206 0.208164 0.220670 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.292904 -0.249357 -0.277578 -0.283666 0.031569 -0.042918 0.081335 -0.062113 0.278070 0.231896 0.077560 0.012391 -0.021666 0.039019 0.131462 0.111021 0.106292 0.129588 0.00000 -1.61495832e-01 -3.37251624e-01 -1.74313821e-01 1.84191187e+02 -6.06841658e+00 1.40653605e+02 8.51073567e+00 -3.59192497e+00 1.22702352e+02 -16.2046 -7.9980 -0.0002 0.0006 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