Gaussian 09 GINC-KIMIK2072 CBGUSER 000187449 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.11616419999984 0 1 AuxInfo=1/0/N:19,17,18,7,8,15,16,9,10,12,11,13,14,2,6,4,5,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,13.3,16.1,19.4/rA:38P4FOO1ONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s6s7;s6s8;s3;s5s11;s5;s13;s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31494.inp" -scrdir="/scratch/" chk=000187449.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 000187449 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 31 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 3 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 2 3 4 6 11 12 13 9 10 8 9 20 21 10 22 23 24 25 26 27 12 28 29 30 31 14 32 33 15 16 17 34 18 35 19 36 19 37 38 1.5511 1.6418 1.4686 1.7464 1.4491 1.4483 1.4511 1.504 1.5035 1.5416 1.5455 1.1058 1.1011 1.5432 1.102 1.1045 1.1077 1.1139 1.1153 1.1115 1.5298 1.1095 1.1082 1.1078 1.103 1.5052 1.1054 1.1069 1.4019 1.4026 1.3972 1.0918 1.3976 1.088 1.3986 1.089 1.3989 1.0889 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 12 1 1 9 8 8 8 9 9 20 7 7 7 10 10 22 6 6 6 7 7 24 6 6 6 8 8 26 3 3 3 12 12 28 5 5 5 11 11 30 5 5 5 14 14 32 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 3 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 6 4 6 6 11 13 9 10 10 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 14 32 33 32 33 33 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 98.6925 111.1667 102.2043 112.7615 107.9751 121.2381 119.9326 113.5997 111.7318 112.9073 105.522 106.0206 110.5954 111.6351 110.8477 111.2116 106.6022 106.0318 111.5969 110.694 111.0023 111.1845 106.413 107.0897 113.7444 106.5835 112.2629 110.721 106.3222 107.248 106.7051 113.6141 110.799 113.2366 105.0723 104.6963 113.9817 104.8971 110.9788 111.9258 110.1513 103.8733 110.0954 108.9578 110.9645 112.4706 110.2798 105.3853 109.0325 108.6969 112.5676 111.2331 109.7555 120.3623 119.6132 120.0182 119.9187 119.3842 120.6959 119.7646 120.4561 119.7792 120.1311 119.8475 120.0212 120.2476 119.8064 119.9459 119.9186 120.0607 120.0207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 4 6 2 2 3 3 4 4 1 1 1 13 13 13 12 12 12 1 1 1 10 10 10 1 1 1 9 9 9 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 3 28 28 28 29 29 29 5 5 32 32 33 33 13 13 16 16 13 13 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 37 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 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 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 6 6 6 6 6 6 11 11 11 12 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 9 10 9 10 9 10 12 28 29 11 30 31 14 32 33 7 24 25 7 24 25 8 26 27 8 26 27 10 22 23 10 22 23 10 22 23 6 24 25 6 24 25 6 24 25 6 26 27 6 26 27 6 26 27 5 30 31 5 30 31 5 30 31 15 16 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 68.513 -174.0821 -37.4151 80.3976 -160.84 -176.1445 -57.382 -43.8839 74.8785 133.4336 11.9823 -108.5819 173.0639 54.1961 -66.8625 -176.4442 -55.3814 64.2366 95.1226 -29.506 -146.3366 -27.9422 -152.5708 90.5986 -94.5041 146.7211 31.4114 27.8087 -90.9661 153.7242 -0.2689 120.7161 -120.9642 119.9592 -119.0558 -0.7361 -121.5241 -0.539 117.7807 17.3335 142.8579 -98.4868 -102.7303 22.7941 141.4494 138.861 -95.6146 23.0407 -16.9064 99.1906 -143.0468 -138.2746 -22.1776 95.5851 103.4707 -140.4323 -22.6696 -103.4672 14.803 138.8691 19.9403 138.2104 -97.7235 143.4493 -98.2806 25.7855 -30.4657 150.4453 -149.1923 31.7187 87.1542 -91.9347 -179.178 1.2242 -0.0928 -179.6906 178.8688 -1.118 -0.2233 179.7899 0.3119 -179.8606 179.9043 -0.2682 0.3218 -179.7788 -179.6912 0.2082 -0.2142 179.7555 179.9586 -0.0717 -0.104 179.9264 179.9968 0.0271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 10946 LenP2D= 34466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.72D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00139 0.00437 0.00556 0.00762 0.01025 0.01067 0.01353 0.01401 0.01556 0.01890 0.02071 0.02089 0.02106 0.02108 0.02114 0.02116 0.02118 0.02143 0.02267 0.03443 0.04269 0.04878 0.04969 0.05393 0.05454 0.05687 0.05708 0.06016 0.06075 0.06252 0.06342 0.06500 0.06987 0.07096 0.07476 0.08439 0.08601 0.08836 0.09268 0.09684 0.11075 0.11296 0.11450 0.12042 0.12747 0.13539 0.13685 0.13995 0.14937 0.15998 0.16000 0.16000 0.16002 0.16012 0.17340 0.19626 0.20478 0.21238 0.21993 0.22002 0.22096 0.22717 0.23370 0.23552 0.24522 0.25141 0.25967 0.26204 0.26797 0.27642 0.28714 0.29612 0.30615 0.31140 0.31816 0.32161 0.32178 0.32454 0.32707 0.32795 0.32856 0.32888 0.32948 0.33076 0.33102 0.33205 0.33348 0.33477 0.33563 0.33716 0.34623 0.34935 0.34958 0.35029 0.35058 0.38137 0.38755 0.39933 0.41496 0.41722 0.41839 0.45402 0.45439 0.45822 0.45895 0.47336 0.75733 RFO step: Lambda=-2.77881258D-08. 1 2 0.00086166 0.00000095 0.00000318 0.00000316 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 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 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 3.29939 3.22991 2.98888 3.29882 2.81156 2.76855 2.77716 2.83888 2.83801 2.95832 2.95955 2.08379 2.08606 2.92970 2.08493 2.08609 2.08299 2.08826 2.08971 2.08169 2.87134 2.08916 2.08764 2.09906 2.10496 2.86658 2.10062 2.10742 2.67782 2.67714 2.66980 2.06899 2.67090 2.07382 2.67344 2.07128 2.67196 2.07068 2.07067 1.80511 1.95191 1.70926 1.96029 1.82357 2.16826 2.11983 1.95631 2.05430 2.04079 1.84229 1.83925 1.93306 1.94630 1.93832 1.92611 1.88159 1.82487 1.96036 1.92507 1.94919 1.91606 1.88808 1.84892 1.93520 1.87060 1.98143 1.94106 1.88399 1.82138 1.86801 1.94453 1.94288 2.00916 1.87381 1.86989 1.92570 1.87527 1.93563 1.93294 1.92283 1.89034 1.93506 1.92542 1.91003 1.90919 1.89370 1.90650 1.92079 1.90353 1.93093 1.92391 1.87791 2.10832 2.09428 2.08012 2.09977 2.07371 2.10963 2.10377 2.09084 2.08857 2.09970 2.09070 2.09278 2.09568 2.09170 2.09577 2.08727 2.09875 2.09716 0.94027 3.04782 -0.84027 1.06066 -3.00015 2.91328 -1.14753 -1.09138 1.13100 2.51721 0.40837 -1.68823 3.01040 0.91453 -1.18371 3.04394 -1.11611 0.94017 1.77531 -0.38173 -2.43397 -0.53934 -2.69638 1.53457 -1.64433 2.57776 0.53420 0.67784 -1.38325 2.85638 0.21328 2.33000 -1.84554 2.31089 -1.85558 0.25207 -1.87682 0.23990 2.34755 0.19076 2.31846 -1.83597 -1.90339 0.22431 2.35308 2.29416 -1.86132 0.26744 -0.54248 1.46662 -2.67922 -2.66657 -0.65747 1.47988 1.52248 -2.75160 -0.61426 -1.34264 0.76881 2.84131 0.75990 2.87135 -1.33933 2.90042 -1.27132 0.80118 -0.56889 2.60584 -2.68588 0.48885 1.52237 -1.58609 -3.10296 0.05075 0.00577 -3.12371 3.09746 -0.04930 -0.01153 3.12489 0.00332 -3.14069 3.13254 -0.01146 0.00821 3.14129 -3.12822 0.00487 -0.00671 3.13970 3.13730 0.00053 0.00098 3.13775 -3.13209 0.00469 0.00000 -0.00003 0.00005 -0.00003 0.00000 0.00003 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00008 0.00007 0.00003 0.00005 0.00000 0.00016 0.00009 -0.00006 0.00000 0.00001 -0.00001 -0.00006 -0.00002 0.00003 0.00000 0.00001 0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00002 -0.00003 -0.00003 0.00004 -0.00004 -0.00002 -0.00023 0.00008 0.00001 0.00011 -0.00013 0.00009 -0.00015 0.00006 -0.00001 0.00001 -0.00007 0.00004 -0.00013 0.00014 0.00007 0.00001 0.00000 0.00001 -0.00011 0.00002 -0.00001 0.00000 -0.00008 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00071 0.00074 -0.00038 -0.00006 -0.00038 -0.00005 -0.00027 0.00005 -0.00024 -0.00033 -0.00029 0.00006 0.00004 0.00001 -0.00055 -0.00056 -0.00055 0.00031 0.00038 0.00034 -0.00004 0.00002 -0.00002 -0.00011 -0.00011 -0.00017 0.00019 0.00019 0.00013 0.00022 0.00015 0.00017 0.00016 0.00008 0.00011 0.00015 0.00008 0.00011 -0.00012 -0.00019 -0.00018 -0.00008 -0.00015 -0.00014 -0.00006 -0.00012 -0.00011 -0.00023 -0.00024 -0.00022 -0.00016 -0.00016 -0.00015 -0.00018 -0.00019 -0.00018 0.00012 0.00015 0.00016 0.00017 0.00020 0.00022 0.00014 0.00018 0.00019 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00006 0.00012 -0.00007 -0.00004 0.00010 0.00000 0.00017 0.00007 -0.00004 0.00002 0.00000 0.00000 -0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00006 0.00007 0.00004 0.00011 -0.00010 0.00010 -0.00006 0.00006 -0.00006 0.00012 0.00005 0.00008 -0.00010 0.00003 -0.00013 0.00006 -0.00003 -0.00003 -0.00003 0.00001 -0.00009 0.00016 0.00002 0.00000 0.00006 -0.00001 -0.00009 0.00003 -0.00009 0.00002 -0.00003 -0.00006 0.00004 0.00010 0.00009 -0.00003 -0.00001 0.00009 -0.00005 -0.00008 0.00003 0.00000 -0.00008 0.00002 0.00000 0.00003 0.00006 -0.00002 0.00002 -0.00004 -0.00003 -0.00001 0.00006 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00168 0.00160 0.00159 -0.00100 -0.00080 -0.00101 -0.00082 -0.00093 -0.00074 -0.00086 -0.00100 -0.00087 -0.00009 -0.00014 -0.00012 -0.00108 -0.00109 -0.00110 0.00086 0.00087 0.00080 0.00077 0.00078 0.00071 -0.00027 -0.00018 -0.00029 -0.00012 -0.00002 -0.00014 0.00103 0.00101 0.00117 0.00114 0.00112 0.00129 0.00121 0.00119 0.00135 -0.00112 -0.00112 -0.00115 -0.00126 -0.00126 -0.00130 -0.00128 -0.00127 -0.00131 -0.00057 -0.00063 -0.00051 -0.00053 -0.00058 -0.00046 -0.00068 -0.00073 -0.00061 0.00001 0.00004 0.00009 0.00008 0.00011 0.00015 0.00000 0.00003 0.00007 0.00019 0.00014 0.00020 0.00015 0.00024 0.00020 -0.00004 -0.00002 0.00000 0.00003 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00005 -0.00001 0.00002 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00004 -0.00002 -0.00002 -0.00005 0.00000 -0.00003 3.29938 3.22985 2.98900 3.29875 2.81152 2.76865 2.77716 2.83905 2.83808 2.95828 2.95958 2.08379 2.08606 2.92966 2.08490 2.08611 2.08298 2.08825 2.08973 2.08169 2.87134 2.08914 2.08766 2.09904 2.10496 2.86659 2.10062 2.10742 2.67781 2.67716 2.66981 2.06899 2.67090 2.07383 2.67344 2.07128 2.67197 2.07068 2.07067 1.80505 1.95186 1.70933 1.96033 1.82368 2.16816 2.11993 1.95624 2.05436 2.04074 1.84241 1.83930 1.93314 1.94620 1.93836 1.92598 1.88165 1.82484 1.96033 1.92504 1.94920 1.91597 1.88824 1.84894 1.93520 1.87066 1.98142 1.94097 1.88402 1.82130 1.86803 1.94451 1.94283 2.00921 1.87391 1.86998 1.92567 1.87526 1.93572 1.93289 1.92275 1.89037 1.93507 1.92534 1.91004 1.90919 1.89373 1.90656 1.92077 1.90356 1.93089 1.92388 1.87791 2.10837 2.09423 2.08011 2.09978 2.07371 2.10963 2.10377 2.09084 2.08856 2.09970 2.09070 2.09278 2.09568 2.09170 2.09577 2.08726 2.09875 2.09716 0.94195 3.04942 -0.83868 1.05966 -3.00096 2.91226 -1.14835 -1.09231 1.13026 2.51636 0.40737 -1.68911 3.01030 0.91439 -1.18383 3.04286 -1.11720 0.93908 1.77618 -0.38086 -2.43317 -0.53857 -2.69560 1.53528 -1.64461 2.57758 0.53391 0.67772 -1.38328 2.85624 0.21431 2.33101 -1.84436 2.31203 -1.85445 0.25336 -1.87561 0.24108 2.34890 0.18964 2.31734 -1.83712 -1.90465 0.22305 2.35178 2.29289 -1.86260 0.26613 -0.54305 1.46599 -2.67973 -2.66710 -0.65805 1.47942 1.52181 -2.75233 -0.61487 -1.34263 0.76886 2.84140 0.75998 2.87146 -1.33918 2.90042 -1.27129 0.80126 -0.56870 2.60598 -2.68568 0.48900 1.52262 -1.58589 -3.10300 0.05074 0.00577 -3.12368 3.09748 -0.04927 -0.01156 3.12487 0.00333 -3.14064 3.13253 -0.01144 0.00825 3.14132 -3.12819 0.00488 -0.00672 3.13972 3.13726 0.00051 0.00096 3.13771 -3.13209 0.00466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.003575 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.321495e-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 R39 1 1 1 1 3 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 2 3 4 6 11 12 13 9 10 8 9 20 21 10 22 23 24 25 26 27 12 28 29 30 31 14 32 33 15 16 17 34 18 35 19 36 19 37 38 1.746 1.7092 1.5816 1.7457 1.4878 1.4651 1.4696 1.5023 1.5018 1.5655 1.5661 1.1027 1.1039 1.5503 1.1033 1.1039 1.1023 1.1051 1.1058 1.1016 1.5194 1.1055 1.1047 1.1108 1.1139 1.5169 1.1116 1.1152 1.417 1.4167 1.4128 1.0949 1.4134 1.0974 1.4147 1.0961 1.4139 1.0958 1.0958 -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 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 2 2 2 3 3 4 1 12 1 1 9 8 8 8 9 9 20 7 7 7 10 10 22 6 6 6 7 7 24 6 6 6 8 8 26 3 3 3 12 12 28 5 5 5 11 11 30 5 5 5 14 14 32 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 3 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 6 4 6 6 11 13 9 10 10 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 14 32 33 32 33 33 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 103.4253 111.8364 97.9332 112.3165 104.4829 124.2321 121.4573 112.0881 117.7029 116.9288 105.5553 105.3812 110.7564 111.5147 111.0578 110.3581 107.8071 104.5575 112.3203 110.2984 111.6801 109.7823 108.1789 105.9356 110.879 107.1774 113.5276 111.2145 107.9447 104.3575 107.0293 111.4135 111.319 115.1165 107.3616 107.1369 110.3347 107.445 110.9034 110.7493 110.1701 108.3082 110.871 110.3183 109.4364 109.3887 108.5013 109.2343 110.0529 109.0644 110.6343 110.2317 107.5963 120.7976 119.9935 119.1821 120.3081 118.815 120.8731 120.5371 119.7963 119.666 120.3037 119.7884 119.9077 120.0739 119.8454 120.0789 119.5916 120.2496 120.1582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 6 2 2 3 3 4 4 1 1 1 13 13 13 12 12 12 1 1 1 10 10 10 1 1 1 9 9 9 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 3 28 28 28 29 29 29 5 5 32 32 33 33 13 13 16 16 13 13 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 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 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 6 6 6 6 6 6 11 11 11 12 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 11 11 9 10 9 10 9 10 12 28 29 11 30 31 14 32 33 7 24 25 7 24 25 8 26 27 8 26 27 10 22 23 10 22 23 10 22 23 6 24 25 6 24 25 6 24 25 6 26 27 6 26 27 6 26 27 5 30 31 5 30 31 5 30 31 15 16 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 53.8735 174.6271 -48.1439 60.7711 -171.8962 166.9184 -65.7488 -62.5315 64.8013 144.2256 23.398 -96.7286 172.483 52.3987 -67.8213 174.4049 -63.9483 53.868 101.7179 -21.8712 -139.456 -30.9018 -154.491 87.9243 -94.2133 147.6945 30.6076 38.8376 -79.2546 163.6585 12.22 133.4989 -105.7415 132.4043 -106.3168 14.4427 -107.5339 13.745 134.5045 10.9295 132.8378 -105.1931 -109.0559 12.8523 134.8214 131.4458 -106.646 15.3231 -31.0818 84.0312 -153.5081 -152.7829 -37.67 84.7907 87.2318 -157.6552 -35.1945 -76.9274 44.0497 162.7953 43.5391 164.5162 -76.7382 166.1816 -72.8412 45.9043 -32.5948 149.3036 -153.8893 28.009 87.2255 -90.8762 -177.7862 2.9078 0.3307 -178.9753 177.4715 -2.8247 -0.6608 179.043 0.1901 -179.9484 179.4816 -0.6569 0.4702 179.9829 -179.2339 0.2788 -0.3846 179.8916 179.754 0.0302 0.056 179.7801 -179.4555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.482516 4.358058 2.841757 2.452444 2.449440 1.414724 1.413938 0.000000 3.850081 4.571128 5.368881 3.750977 6.659710 3.123456 1.102696 2.211378 2.215790 3.302295 6.218177 7.145214 7.775915 7.715754 7.229507 8.527257 7.633286 8.878526 8.463819 0.000000 4.642183 5.278077 5.918910 5.039408 6.492225 3.273972 1.103895 2.221899 2.207764 3.131209 6.406811 7.203861 7.557287 7.255408 6.475140 8.114403 6.674078 8.279877 7.610716 1.782984 0.000000 4.546995 5.838508 5.334654 4.808316 5.260560 3.354289 2.231568 1.103299 3.347103 2.210107 5.926752 6.266785 5.991036 5.479295 4.912291 6.081577 5.032698 6.186055 5.696965 2.887597 2.401870 0.000000 3.410371 4.877410 4.369566 3.224006 5.159583 2.884965 2.206435 1.103913 3.128607 2.186457 5.347880 5.852036 6.009790 5.888684 5.688164 6.504799 6.143334 6.913325 6.748472 2.353605 3.025759 1.787695 0.000000 2.796605 2.643027 4.338061 3.438187 6.018259 2.156882 2.246330 3.352181 1.102271 3.335209 4.864137 6.122012 7.390022 7.670960 7.166253 8.777255 7.878133 9.372671 8.966747 2.413245 2.899080 4.280951 3.751934 0.000000 3.599139 3.663322 4.712167 4.629032 5.464999 2.111524 2.219555 3.134459 1.105059 2.841871 4.814272 5.851885 6.776556 6.827979 6.054589 7.990854 6.630553 8.440264 7.830866 3.032293 2.366112 3.754990 3.980874 1.785142 0.000000 3.628608 4.663788 3.949779 4.651821 3.381289 2.109742 2.921553 2.207474 2.758296 1.105826 3.995022 4.338379 4.402390 4.174460 3.448624 5.251653 4.069575 5.683855 5.178972 3.937394 3.242580 2.451472 3.087056 3.811599 2.770367 0.000000 2.826175 4.340477 2.835235 3.553828 2.701106 2.162616 3.436680 2.250954 3.363973 1.101580 3.355511 3.541459 3.662861 3.764630 3.672947 4.695726 4.549045 5.414480 5.355028 4.128998 4.165128 2.782680 2.469792 4.185807 3.867673 1.778575 0.000000 2.839995 3.093737 2.139852 4.362417 2.560272 2.644129 5.043402 4.733008 3.882127 3.269088 1.105533 2.174766 4.000936 4.840977 4.700511 6.178161 5.948745 7.176758 7.082885 5.764637 5.707966 5.463141 5.145709 4.285389 3.938979 3.314412 3.181228 0.000000 3.308460 3.222653 2.102264 4.562188 3.378510 3.960700 6.400926 6.094551 5.200393 4.731286 1.104730 2.172216 4.587447 5.803893 6.018056 7.032474 7.371476 8.223119 8.374452 6.925623 7.203666 6.930993 6.257857 5.312137 5.426911 5.001740 4.419516 1.812422 0.000000 4.209165 5.066924 2.528818 5.052885 2.130668 4.774340 6.994542 6.107965 6.267335 4.771751 2.160043 1.110776 2.651673 4.091224 4.860130 5.030424 6.238133 6.374250 6.892155 7.555230 7.818426 6.715714 6.081721 6.683688 6.632486 5.070996 3.935943 3.076255 2.593534 0.000000 4.876294 5.340813 3.375999 6.095579 2.126141 5.002338 7.324277 6.614657 6.384039 5.100683 2.161767 1.113899 2.766407 4.098547 4.525801 5.286369 5.929233 6.529449 6.804271 8.057003 7.984797 7.152460 6.874997 6.855143 6.449702 5.044636 4.511835 2.624495 2.421117 1.805504 0.000000 5.581810 6.849595 4.240176 6.249734 2.125019 5.626556 7.346081 6.077762 7.055883 4.921997 4.057893 2.730598 1.111600 2.173746 3.431737 2.679887 4.604867 4.078244 4.867486 8.010806 8.007752 6.299194 6.072533 7.761969 7.367219 5.014043 3.912323 4.544917 4.836135 2.476026 3.219672 0.000000 6.217005 7.169253 4.834365 7.224702 2.115198 6.000384 7.888187 6.796887 7.371959 5.434966 4.076710 2.636967 1.115200 2.171349 3.059450 3.075034 4.318828 4.330158 4.836583 8.704897 8.418281 6.985520 7.051025 8.109760 7.429350 5.202793 4.644572 4.338068 4.728844 2.896332 2.498850 1.796898 0.000000 5.581605 6.528349 4.984086 6.748553 2.489566 4.505747 5.783956 4.856984 5.462781 3.638641 4.356074 3.783275 2.743629 2.168477 1.094863 3.430545 2.186821 3.920598 3.449389 6.791584 5.985685 4.781730 5.524482 6.432273 5.242390 2.867195 3.397030 3.858824 5.309683 4.601241 4.012042 3.752299 3.155512 0.000000 7.496344 8.925312 6.431001 8.011228 4.054329 7.213127 8.384311 6.930519 8.462601 6.103761 6.332075 5.065890 2.744784 2.180923 3.439732 1.097419 3.918180 2.176546 3.441300 9.083165 8.849952 6.761166 6.947853 9.332307 8.708728 6.010543 5.179359 6.601040 7.203761 4.933385 5.432099 2.457706 3.199443 4.336811 0.000000 7.486063 8.533149 7.204235 8.453272 4.858349 6.139869 6.527339 5.587487 6.690943 4.961463 6.784987 6.248528 4.725830 3.445407 2.176232 3.916891 1.096073 3.438522 2.179251 7.541491 6.363964 5.004637 6.340332 7.775853 6.361506 4.066216 4.941367 6.209055 7.776576 6.961150 6.497681 5.561291 5.148612 2.519191 5.014232 0.000000 9.001663 10.478200 8.265261 9.488878 5.810749 8.332689 8.918928 7.465650 9.305947 6.975834 8.188117 7.089863 4.716708 3.447603 3.921585 2.177108 3.439495 1.095756 2.180121 9.661904 9.117825 6.928301 7.616180 10.306670 9.428970 6.670038 6.300703 8.195387 9.166936 7.173858 7.448800 4.771773 5.164297 5.016291 2.501861 4.346559 0.000000 9.005429 10.321658 8.587232 9.686614 6.120076 7.897872 8.110099 6.884458 8.559997 6.513350 8.376594 7.556304 5.453743 3.937510 3.445747 3.443047 2.182657 2.180969 1.095753 8.978763 8.017095 6.140731 7.351683 9.645166 8.444176 5.895633 6.211587 8.049111 9.407352 7.979892 7.873147 5.943169 5.908343 4.357326 4.346341 2.513239 2.513622 0.000000 0.5282939 0.1805555 0.1493911 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 10717 LenP2D= 33311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.06D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1226.53040642011 -1226.39584699123 0.134559428883 -1226.80275914529 -0.406912154057 -1226.99402867506 -0.191269529773 -1227.03200569314 -0.037977018083 -1227.03498006259 -0.002974369445 -1227.03551171447 -0.000531651882 -1227.03560296149 -0.000091247026 -1227.03561185556 -0.000008894065 -1227.03568429379 -0.000072438227 -1227.03568264483 0.000001648957 -1227.03568508082 -0.000002435994 -1227.03568507865 0.000000002171 -1227.03568512960 -0.000000050945 -1227.03568513277 -0.000000003169 -1227.03568513284 -0.000000000075 -1227.03568513289 -0.000000000051 -1227.03568513 17 1.223127490673e+03 -6.266985478222e+03 2.124846526673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03194883e+00 6.17590941e-01 -4.28487271e-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 15 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.091183440 0.037540974 -0.004445727 -0.069915685 -0.030053958 -0.100535508 0.015030705 -0.009223895 0.010669199 -0.070379420 0.011660575 0.108909521 0.000711090 0.002779858 -0.001820280 -0.002341312 -0.002657658 0.009933980 -0.009503436 0.005596272 0.006575614 0.005225443 0.000245582 0.009372327 -0.000455318 0.011978085 -0.016620191 0.017390014 0.005460990 -0.007240344 0.010272482 -0.027852315 -0.005336807 0.001895026 0.002495075 -0.012481487 -0.002884775 0.002378279 -0.005224619 0.002769476 -0.009176319 0.007740095 -0.004419864 -0.003578515 -0.008242156 0.000945352 -0.001750797 0.002477282 -0.001605684 0.004437161 -0.007996235 0.006642122 0.005052852 0.007819556 0.004228779 0.009990610 -0.000707800 0.000731134 -0.001540600 -0.001628725 -0.000181066 0.001648460 -0.002129076 0.001618134 0.000242371 -0.001235566 -0.001098084 -0.001066381 -0.000790456 0.003513160 -0.004864238 0.000557104 -0.000530240 -0.002517018 0.003618841 -0.004634830 -0.001923089 0.004729170 -0.006815092 0.004313411 -0.005226891 -0.000325126 -0.002113734 0.003937353 0.003819582 0.002105083 -0.002104232 -0.003390596 -0.004060559 -0.001265281 0.001060301 -0.006563630 -0.001315644 0.004008585 -0.000407713 0.004537102 0.004039263 -0.003776990 0.001930689 -0.000742933 -0.000828729 -0.000399275 0.000565263 -0.003484843 0.004885922 -0.000796237 0.002430870 -0.003984050 0.002517642 0.002245957 0.003434774 0.001852706 0.004838519 -0.000398179 0.108909521 0.020186752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1227.08817646612 -1227.08819884140 -0.000022375281 -1227.08819558074 0.000003260665 -1227.08819922397 -0.000003643238 -1227.08819927862 -0.000000054648 -1227.08819929367 -0.000000015049 -1227.08819929417 -0.000000000498 -1227.08819929421 -0.000000000041 -1227.08819929421 0.000000000002 -1227.08819929 9 1.221658351646e+03 -6.134565294229e+03 2.059770357185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74228 1.22727 0.95460 1.02646 1.05448 0.21626 1.82768 1.82972 1.83069 0.16577 0.16566 0.16433 0.53107 0.55655 0.57666 0.26773 0.30383 0.14884 1.13105 0.86135 1.01758 0.95644 1.27922 1.34621 1.26783 0.50336 0.53299 0.50065 1.13243 0.85936 0.93759 0.96337 1.11062 1.19496 1.09615 0.40438 0.45159 0.37556 1.13276 0.85898 0.97320 0.99794 1.13222 1.20633 0.96445 0.45882 0.49292 0.35391 1.13239 0.85937 0.94239 0.92668 1.01811 1.06646 1.32516 0.24526 0.32306 0.45498 1.15949 0.83081 0.82635 0.82576 0.93702 0.95858 1.09866 0.19529 0.24869 0.42125 1.17432 0.81428 0.72733 0.61267 0.88402 0.88749 0.88007 0.15641 0.13795 0.14880 1.17431 0.81426 0.72629 0.61963 0.85871 0.88930 0.90799 0.12111 0.14973 0.16987 1.17438 0.81420 0.73673 0.62649 0.87931 0.81026 0.92258 0.15386 0.08370 0.17150 1.17437 0.81416 0.73672 0.63341 0.83813 0.86090 0.91710 0.07232 0.15009 0.20459 1.17443 0.81412 0.74913 0.63855 0.85754 0.97193 0.75337 0.07108 0.16508 0.08004 1.17440 0.81417 0.74764 0.59487 0.86904 0.76340 0.96105 0.03701 0.07277 0.17974 1.17438 0.81413 0.74249 0.65825 0.73096 0.92841 0.94013 0.05244 0.12020 0.20593 1.17440 0.81400 0.75733 0.40386 0.84543 0.87903 0.86082 0.02453 -0.11613 -0.05897 1.17439 0.81402 0.75231 0.55911 0.85628 0.89598 0.85943 0.19908 0.04837 0.21228 1.17439 0.81408 0.75121 0.55172 0.84151 0.90792 0.86301 0.16074 0.15865 0.19466 1.17442 0.81414 0.75565 0.51822 0.83489 0.90846 0.85950 0.11226 0.09762 0.14924 1.17442 0.81416 0.75613 0.51808 0.84615 0.89392 0.86204 0.19703 0.00377 0.15558 1.17442 0.81418 0.75584 0.52911 0.83854 0.91542 0.84776 0.14050 0.14580 0.07925 0.51445 0.24204 0.51490 0.26379 0.51344 0.25949 0.51319 0.23885 0.51392 0.23553 0.51501 0.24034 0.51421 0.25731 0.51064 0.19727 0.50639 0.24601 0.51226 0.25926 0.50991 0.27441 0.51103 0.29639 0.51408 0.27149 0.51150 0.28295 0.51283 0.23686 0.51594 0.25316 0.51625 0.25671 0.51597 0.25593 0.51581 0.25463 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 P F O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.410111 -0.396689 -0.526010 -0.571544 -0.293861 -0.501899 -0.423348 -0.431199 -0.373004 -0.401789 -0.275271 -0.214089 -0.367324 0.415703 -0.371243 -0.417889 -0.224408 -0.221273 -0.240832 0.243506 0.221316 0.227072 0.247959 0.250548 0.244649 0.228482 0.292088 0.247602 0.228476 0.215676 0.192580 0.214435 0.205552 0.250315 0.230899 0.227044 0.228100 0.229561 0.00000 1.85284682e+00 6.84622427e-01 -1.14427875e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7095 1.7401 -2.9085 5.8023 -133.8492 -106.4759 -123.3239 -15.3986 13.4834 3.5946 -12.6329 14.7404 -2.1075 -15.3986 13.4834 3.5946 219.2894 -2.7952 23.4549 70.3792 71.9251 8.6031 70.0739 6.5576 -11.1979 -7.9927 -6922.1329 -2178.5491 -634.8216 -596.6216 257.4360 -375.5357 -30.1817 46.9795 -42.8704 -1427.4633 -1282.8203 -472.3728 10.5272 8.4421 -173.6235 0 -1227.0881993 4.252E-9 1.612E-5 -9.3922356,10.9591417,-1.5669061,-11.4484738,10.0245932,2.6724944 C01 [X(C13H19F1N1O3P1)] 1.8528468 0.6846224 -1.1442788 @ 0.000079297 -0.000001338 -0.000064464 -0.000006683 -0.000013604 0.000013427 -0.000042132 -0.000004950 -0.000021822 -0.000026188 0.000015592 0.000045561 0.000001164 0.000025391 0.000012397 0.000003174 -0.000029806 0.000053342 -0.000000776 -0.000001268 0.000003664 0.000009138 0.000022729 0.000017965 -0.000037038 0.000013100 -0.000013132 0.000033298 -0.000015673 0.000003092 0.000024887 0.000026864 0.000016631 -0.000007611 -0.000029609 -0.000004666 0.000000864 -0.000004791 -0.000007764 -0.000001904 -0.000000462 -0.000016525 0.000004200 -0.000001483 -0.000000172 0.000001824 0.000005730 0.000001676 -0.000002160 0.000003684 -0.000003828 0.000002222 -0.000002998 -0.000002286 -0.000001175 0.000005289 -0.000006173 -0.000005814 -0.000006967 0.000003978 0.000004920 -0.000006379 0.000002161 -0.000006225 -0.000006380 -0.000013588 -0.000007102 -0.000015507 -0.000002426 -0.000003740 0.000001312 0.000009162 -0.000006457 0.000008595 0.000008039 -0.000003599 0.000008573 0.000001273 -0.000003357 -0.000007143 0.000006584 -0.000009826 -0.000007733 0.000001854 0.000001608 -0.000005213 -0.000006748 0.000002443 0.000002135 -0.000008296 0.000000946 0.000004193 -0.000007077 0.000005458 0.000006620 -0.000003046 0.000000622 -0.000000783 -0.000002641 -0.000003628 0.000002661 -0.000002259 0.000002760 -0.000000141 -0.000004383 -0.000004170 0.000004108 -0.000001941 0.000002580 0.000002018 -0.000004751 -0.000001823 0.000003634 -0.000002821 268.11616419999984 AuxInfo=1/0/N:19,17,18,7,8,15,16,9,10,12,11,13,14,2,6,4,5,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,13.3,16.1,19.4/rA:38P4FOO1ONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s6s7;s6s8;s3;s5s11;s5;s13;s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000187449 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H19FNO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.11616419999984 0 1 AuxInfo=1/0/N:19,17,18,7,8,15,16,9,10,12,11,13,14,2,6,4,5,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,13.3,16.1,19.4/rA:38P4FOO1ONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s6s7;s6s8;s3;s5s11;s5;s13;s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32511.inp" -scrdir="/scratch/" chk=000187449-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187449 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 31 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000360 0.000089 0.101975 0.027812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.200080e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.0483643670 236 544 236 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 268.11616419999984 AuxInfo=1/0/N:19,17,18,7,8,15,16,9,10,12,11,13,14,2,6,4,5,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,13.3,16.1,19.4/rA:38P4FOO1ONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s6s7;s6s8;s3;s5s11;s5;s13;s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.745964 0.000000 1.709195 2.712095 0.000000 1.581649 2.757595 2.734228 0.000000 4.168159 5.210691 2.984699 5.258498 0.000000 1.745660 2.633826 2.731494 2.941997 3.898342 0.000000 3.623592 4.402840 4.970426 3.937625 5.874912 2.449795 0.000000 3.490976 4.780487 4.440363 3.758812 4.884850 2.411151 1.565474 0.000000 2.782522 3.118095 4.128095 3.603986 5.304677 1.502270 1.566128 2.490796 0.000000 2.770804 4.059489 3.294283 3.606213 3.445575 1.501808 2.464607 1.550328 2.392130 0.000000 2.790896 3.211115 1.487815 4.119960 2.419433 3.184976 5.617543 5.150111 4.558251 3.732598 0.000000 3.957763 4.688835 2.419618 5.088292 1.465055 4.181910 6.469530 5.683361 5.636610 4.220584 1.519448 0.000000 5.481969 6.629747 4.222301 6.384351 1.469611 5.240738 6.995166 5.813674 6.618087 4.531326 3.749022 2.434210 0.000000 6.156618 7.416223 5.210658 7.005894 2.435082 5.554831 6.867236 5.584921 6.752477 4.509439 4.850776 3.757123 1.516927 0.000000 6.156607 7.290142 5.494355 7.152687 2.827611 5.180363 6.270360 5.139030 6.167026 4.094277 5.028898 4.238937 2.551516 1.417040 0.000000 7.205450 8.596861 6.276417 7.846121 3.701194 6.681672 7.748165 6.335931 7.842789 5.499703 6.090237 4.926792 2.540990 1.416682 2.443901 0.000000 7.200306 8.371601 6.734270 8.102578 4.214309 6.049130 6.666092 5.537457 6.812367 4.809758 6.362102 5.643125 3.848444 2.454507 1.412797 2.820826 0.000000 8.120427 9.535556 7.390437 8.726580 4.846945 7.380737 8.077822 6.669730 8.364974 6.056952 7.233364 6.178891 3.843656 2.457511 2.825851 1.413381 2.444637 0.000000 8.121793 9.438297 7.593506 8.846639 5.056539 7.105717 7.581532 6.306509 7.903034 5.758726 7.353605 6.482516 4.358059 2.841757 2.452444 2.449441 1.414724 1.413939 0.000000 3.850081 4.571128 5.368881 3.750977 6.659710 3.123455 1.102697 2.211378 2.215790 3.302295 6.218177 7.145214 7.775915 7.715754 7.229508 8.527257 7.633286 8.878526 8.463819 0.000000 4.642182 5.278077 5.918910 5.039408 6.492225 3.273972 1.103895 2.221899 2.207764 3.131209 6.406812 7.203861 7.557287 7.255408 6.475140 8.114404 6.674078 8.279877 7.610717 1.782984 0.000000 4.546995 5.838508 5.334654 4.808317 5.260559 3.354289 2.231568 1.103299 3.347103 2.210106 5.926752 6.266784 5.991035 5.479294 4.912290 6.081577 5.032698 6.186055 5.696965 2.887597 2.401872 0.000000 3.410371 4.877411 4.369567 3.224007 5.159584 2.884966 2.206435 1.103913 3.128607 2.186458 5.347881 5.852037 6.009790 5.888684 5.688164 6.504800 6.143335 6.913326 6.748473 2.353605 3.025760 1.787695 0.000000 2.796605 2.643028 4.338062 3.438188 6.018259 2.156882 2.246330 3.352180 1.102271 3.335209 4.864138 6.122012 7.390021 7.670960 7.166253 8.777255 7.878133 9.372671 8.966747 2.413244 2.899079 4.280951 3.751933 0.000000 3.599138 3.663323 4.712167 4.629032 5.464999 2.111523 2.219555 3.134458 1.105059 2.841870 4.814273 5.851885 6.776556 6.827979 6.054589 7.990854 6.630553 8.440265 7.830866 3.032292 2.366111 3.754990 3.980873 1.785141 0.000000 3.628609 4.663790 3.949780 4.651821 3.381289 2.109742 2.921552 2.207474 2.758296 1.105826 3.995023 4.338379 4.402390 4.174460 3.448623 5.251652 4.069575 5.683854 5.178972 3.937394 3.242580 2.451471 3.087056 3.811599 2.770368 0.000000 2.826175 4.340478 2.835235 3.553829 2.701105 2.162617 3.436680 2.250954 3.363972 1.101581 3.355511 3.541459 3.662860 3.764630 3.672947 4.695726 4.549045 5.414480 5.355029 4.128998 4.165129 2.782680 2.469793 4.185807 3.867673 1.778575 0.000000 2.839996 3.093738 2.139853 4.362418 2.560271 2.644129 5.043402 4.733009 3.882127 3.269088 1.105534 2.174766 4.000935 4.840977 4.700511 6.178160 5.948745 7.176758 7.082886 5.764638 5.707966 5.463141 5.145710 4.285389 3.938979 3.314412 3.181228 0.000000 3.308461 3.222653 2.102263 4.562188 3.378509 3.960700 6.400926 6.094550 5.200392 4.731285 1.104730 2.172216 4.587446 5.803893 6.018055 7.032473 7.371475 8.223119 8.374451 6.925623 7.203666 6.930993 6.257857 5.312138 5.426911 5.001740 4.419515 1.812421 0.000000 4.209165 5.066925 2.528818 5.052884 2.130669 4.774340 6.994542 6.107965 6.267334 4.771751 2.160043 1.110776 2.651673 4.091225 4.860130 5.030424 6.238134 6.374251 6.892156 7.555230 7.818426 6.715714 6.081722 6.683689 6.632486 5.070997 3.935943 3.076255 2.593533 0.000000 4.876295 5.340813 3.375998 6.095579 2.126141 5.002338 7.324277 6.614657 6.384038 5.100683 2.161767 1.113898 2.766406 4.098547 4.525800 5.286368 5.929233 6.529449 6.804271 8.057003 7.984796 7.152459 6.874997 6.855143 6.449702 5.044636 4.511835 2.624494 2.421117 1.805504 0.000000 5.581811 6.849595 4.240176 6.249734 2.125020 5.626557 7.346081 6.077762 7.055882 4.921997 4.057893 2.730599 1.111601 2.173747 3.431737 2.679886 4.604866 4.078244 4.867486 8.010806 8.007752 6.299193 6.072534 7.761969 7.367219 5.014043 3.912322 4.544917 4.836135 2.476027 3.219672 0.000000 6.217005 7.169254 4.834365 7.224702 2.115198 6.000385 7.888186 6.796886 7.371959 5.434966 4.076710 2.636967 1.115200 2.171349 3.059449 3.075033 4.318828 4.330158 4.836582 8.704897 8.418281 6.985519 7.051025 8.109760 7.429350 5.202793 4.644571 4.338068 4.728844 2.896332 2.498850 1.796898 0.000000 5.581605 6.528350 4.984086 6.748553 2.489566 4.505748 5.783956 4.856984 5.462781 3.638642 4.356075 3.783275 2.743629 2.168476 1.094862 3.430545 2.186820 3.920597 3.449389 6.791584 5.985685 4.781730 5.524483 6.432273 5.242391 2.867195 3.397030 3.858825 5.309683 4.601241 4.012042 3.752299 3.155512 0.000000 7.496344 8.925312 6.431002 8.011229 4.054330 7.213128 8.384311 6.930520 8.462601 6.103761 6.332075 5.065890 2.744784 2.180923 3.439732 1.097418 3.918179 2.176546 3.441300 9.083165 8.849953 6.761165 6.947854 9.332307 8.708728 6.010542 5.179359 6.601040 7.203761 4.933386 5.432098 2.457705 3.199443 4.336810 0.000000 7.486063 8.533150 7.204235 8.453273 4.858349 6.139870 6.527339 5.587488 6.690943 4.961463 6.784988 6.248528 4.725829 3.445407 2.176232 3.916892 1.096073 3.438521 2.179250 7.541492 6.363965 5.004637 6.340333 7.775853 6.361507 4.066216 4.941368 6.209056 7.776576 6.961150 6.497681 5.561291 5.148611 2.519191 5.014232 0.000000 9.001663 10.478201 8.265261 9.488878 5.810749 8.332689 8.918927 7.465650 9.305946 6.975834 8.188117 7.089862 4.716708 3.447603 3.921585 2.177108 3.439495 1.095755 2.180121 9.661903 9.117825 6.928300 7.616180 10.306669 9.428970 6.670037 6.300702 8.195387 9.166935 7.173859 7.448799 4.771772 5.164296 5.016290 2.501861 4.346558 0.000000 9.005429 10.321659 8.587231 9.686614 6.120075 7.897871 8.110098 6.884458 8.559996 6.513350 8.376594 7.556303 5.453742 3.937510 3.445747 3.443048 2.182656 2.180969 1.095752 8.978762 8.017095 6.140730 7.351684 9.645165 8.444176 5.895632 6.211587 8.049111 9.407351 7.979892 7.873146 5.943169 5.908343 4.357325 4.346341 2.513238 2.513621 0.000000 C13H19FNO3P 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 0 268.11616419999984 AuxInfo=1/0/N:19,17,18,7,8,15,16,9,10,12,11,13,14,2,6,4,5,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,13.3,16.1,19.4/rA:38P4FOO1ONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s6s7;s6s8;s3;s5s11;s5;s13;s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5282939 0.1805555 0.1493911 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= 12246 NPrTT= 61181 LenC2= 10717 LenP2D= 33311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.06D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1226.57468074458 -1226.17681788291 0.397862861674 -1226.62122380866 -0.444405925754 -1226.12678967209 0.494434136572 -1227.07660212270 -0.949812450611 -1227.08005267944 -0.003450556741 -1227.08720530374 -0.007152624300 -1227.08776896799 -0.000563664247 -1227.08786284744 -0.000093879452 -1227.08787821965 -0.000015372209 -1227.08788441191 -0.000006192263 -1227.08817214063 -0.000287728719 -1227.08817277122 -0.000000630592 -1227.08817263269 0.000000138536 -1227.08817336557 -0.000000732882 -1227.08817348332 -0.000000117745 -1227.08817348447 -0.000000001157 -1227.08817348479 -0.000000000318 -1227.08817348482 -0.000000000025 -1227.08817348 19 1.221658330568e+03 -6.134565412977e+03 2.059770544557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729700. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.30D+02 5.71D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 8.75D+01 2.07D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.84D-01 8.95D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 7.37D-05 8.27D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 72 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.07D-08 1.01D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 6 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.13D-12 9.60D-08. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.33D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 537 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.387 16.498 181.523 14.041 -9.398 145.349 292.943 34.433 304.263 28.105 -29.935 300.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3839.800S 2017-10-12T08:15:19.000+02:00 -76.51775 -24.26075 -18.80186 -18.77816 -18.75196 -14.02955 -9.96866 -9.96216 -9.95958 -9.93997 -9.93450 -9.92303 -9.91306 -9.91276 -9.91218 -9.91161 -9.90852 -9.90334 -9.90058 -6.48689 -4.70443 -4.70280 -4.70181 -1.06982 -0.96364 -0.94612 -0.89262 -0.86006 -0.78367 -0.72177 -0.70480 -0.68838 -0.67928 -0.67027 -0.62163 -0.59649 -0.56884 -0.55032 -0.53266 -0.53140 -0.51966 -0.48007 -0.47025 -0.46358 -0.45629 -0.43456 -0.43171 -0.42279 -0.40690 -0.40272 -0.39967 -0.39605 -0.39092 -0.37872 -0.37291 -0.36997 -0.36140 -0.35518 -0.34671 -0.34153 -0.32431 -0.32296 -0.31455 -0.31323 -0.31151 -0.30616 -0.29760 -0.28921 -0.28328 -0.27471 -0.25538 -0.25053 -0.23261 -0.23025 -0.21722 -0.20961 -0.05973 -0.04514 -0.04398 -0.01403 0.02860 0.04495 0.06349 0.07242 0.08197 0.08697 0.08778 0.09347 0.09486 0.09796 0.10719 0.11102 0.11955 0.12406 0.12876 0.13373 0.13570 0.14215 0.15258 0.15614 0.15965 0.16369 0.16537 0.17746 0.18130 0.18331 0.19116 0.19625 0.21147 0.21521 0.22888 0.23248 0.24338 0.25215 0.25423 0.26547 0.26721 0.27145 0.27860 0.28172 0.28747 0.29351 0.29802 0.29977 0.31575 0.31780 0.32862 0.33374 0.33852 0.34774 0.35265 0.35562 0.36450 0.36656 0.37781 0.38217 0.39747 0.40011 0.40170 0.40802 0.41780 0.42141 0.43168 0.43996 0.44617 0.44922 0.46991 0.47627 0.47820 0.49016 0.49287 0.50986 0.52746 0.54403 0.57874 0.60830 0.61062 0.63001 0.63982 0.65463 0.66379 0.69218 0.70117 0.71927 0.72846 0.74149 0.74739 0.75856 0.78840 0.82654 0.83233 0.86207 0.87270 0.88899 0.89928 0.90236 0.90544 0.91713 0.93676 0.95016 0.96183 0.96699 0.97122 0.99200 0.99908 1.00465 1.00820 1.01482 1.02737 1.06175 1.06711 1.08103 1.09235 1.10418 1.12432 1.13922 1.14979 1.16797 1.18361 1.19115 1.21674 1.24899 1.26142 1.28919 1.32278 1.34845 1.38919 1.48743 1.50900 1.57257 1.60170 1.77139 1.89937 4.63265 4.67289 4.73136 6.22161 22.30898 22.46454 22.47808 22.51997 22.54757 22.56322 22.57729 22.60593 22.60831 22.64734 22.67231 22.67736 22.77110 31.47939 41.47390 41.49839 41.52445 52.93873 166.57641 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 P F O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.410332 -0.396705 -0.526102 -0.571663 -0.293859 -0.501875 -0.423154 -0.431625 -0.373064 -0.401777 -0.275049 -0.213951 -0.367565 0.415935 -0.371443 -0.417825 -0.224489 -0.221345 -0.240820 0.243495 0.221295 0.227157 0.248087 0.250539 0.244645 0.228528 0.292017 0.247526 0.228439 0.215632 0.192561 0.214492 0.205609 0.250366 0.230899 0.227067 0.228139 0.229549 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 P F O O O N C C C C C C C C C C C C C 1.410332 -0.396705 -0.526102 -0.571663 -0.293859 -0.501875 0.041636 0.043619 0.122121 0.118769 0.200917 0.194242 0.052537 0.415935 -0.121077 -0.186926 0.002578 0.006794 -0.011271 0.00000 1.94384834e+00 2.37498613e-01 -1.17339514e+00 1.88387490e+02 1.64982593e+01 1.81523499e+02 1.40412589e+01 -9.39757135e+00 1.45348859e+02 -4.3391 -0.0014 0.0007 0.0014 2.5659 8.8583 16.8905 22.7378 28.3076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6776 21.1588 27.9587 29.6865 43.3430 51.6578 68.0207 81.5728 87.2129 127.7280 131.9561 187.0579 205.0627 218.2622 239.9489 270.4726 272.1292 284.4804 340.5581 364.9553 381.6334 402.8324 410.2846 460.0603 501.7806 519.8846 586.7074 604.6664 617.6578 637.8001 694.5922 702.6814 711.5745 742.3079 803.6046 808.8522 842.0575 853.4603 856.8972 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