Gaussian 09 GINC-KIMIK2125 CBGUSER 000091205 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.16959999999983 0 1 AuxInfo=1/0/N:18,21,23,11,12,13,14,19,15,16,20,17,22,9,8,6,7,10,1,2,4,5,3/E:(4,5)(6,7)(21,22)/CRV:2.3,3.3,8.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1,21.1,22.1/rA:40O1O1OO1O1NNNN2NCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6;s6;s7s11;s7s12;s6;s1s7;s2s8s15;s16;s9;s3s19;s20;s3s10;s21s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s8;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25899.inp" -scrdir="/scratch/" chk=000091205.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000091205 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 18 18 18 19 19 20 21 21 22 23 16 17 20 22 10 10 11 12 15 13 14 16 9 17 37 19 22 13 24 25 14 26 27 28 29 30 31 17 32 33 18 34 35 36 20 38 21 23 39 23 40 1.2327 1.2293 1.3451 1.3587 1.2657 1.2658 1.4702 1.4617 1.4584 1.4589 1.4659 1.3952 1.353 1.3837 1.0155 1.2943 1.3961 1.5333 1.0966 1.0979 1.5302 1.0978 1.0966 1.0973 1.0951 1.0961 1.0954 1.5139 1.0966 1.0967 1.5096 1.0943 1.0927 1.093 1.4534 1.106 1.3556 1.4153 1.0806 1.3755 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 11 11 12 13 13 14 9 9 17 8 4 4 5 6 6 6 13 13 24 6 6 6 14 14 26 7 7 7 11 11 28 7 7 7 12 12 30 6 6 6 17 17 32 1 1 7 2 2 8 16 16 16 34 34 35 9 9 20 3 3 19 20 20 23 3 3 10 21 21 22 3 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 22 12 15 15 14 16 16 17 37 37 19 5 22 22 13 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 17 32 33 32 33 33 7 18 18 8 15 15 34 35 36 35 36 36 20 38 38 19 21 21 23 39 39 10 23 23 22 40 40 105.4807 112.6541 111.5994 111.9879 115.9698 120.2141 123.6907 118.7577 118.3277 122.9146 113.9892 120.6376 119.6817 119.6807 114.4581 107.8875 112.3269 107.7126 107.137 106.9847 109.2062 110.8592 110.8165 110.5222 108.2382 107.1529 112.0833 106.5866 110.9023 110.1637 109.9436 106.9855 112.883 107.8418 108.2827 109.9959 109.9873 107.6876 108.6976 110.7485 111.4277 106.648 111.0797 108.139 124.3454 119.69 115.9642 124.8798 123.1457 111.9596 109.3781 110.4823 110.2246 108.18 108.2524 110.2643 121.8956 121.9328 116.1715 116.8131 112.6617 130.5252 105.1613 127.5653 127.2734 115.5035 110.5663 133.9302 106.13 127.2413 126.6288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 20 20 12 12 12 15 15 15 11 11 11 15 15 15 11 11 11 12 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 17 37 9 9 37 37 8 8 4 4 5 5 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 32 32 33 33 1 1 1 7 7 7 9 9 38 38 3 3 19 19 20 20 39 39 3 3 10 10 3 3 3 3 6 6 6 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 7 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 22 22 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 9 9 17 17 17 17 19 19 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 19 21 10 23 13 24 25 13 24 25 14 26 27 14 26 27 17 32 33 17 32 33 11 28 29 11 28 29 12 30 31 12 30 31 1 18 1 18 19 19 2 15 2 15 20 38 3 23 3 23 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 2 8 2 8 2 8 34 35 36 34 35 36 3 21 3 21 23 39 23 39 22 40 22 40 21 40 21 40 -179.9913 0.0158 -179.9663 -0.0091 -18.7788 -138.6474 103.6827 -145.763 94.3683 -23.3015 60.9784 -61.0277 -179.8778 -172.2443 65.7495 -53.1006 -60.0024 -176.8513 62.7303 172.6526 55.8036 -64.6147 48.3592 -72.2374 171.6561 -135.5633 103.8401 -12.2664 -6.3617 -128.0815 115.6558 177.7124 55.9925 -60.2701 -0.0016 179.7471 175.7596 -4.4916 179.7876 -0.2309 -0.0071 -178.637 -179.9877 1.3824 179.9964 0.0023 179.9503 0.006 -0.0945 179.9612 -35.6376 82.8625 -159.4726 84.3286 -157.1713 -39.5063 -160.876 -42.3758 75.2891 -48.4087 72.0875 -169.4624 73.8004 -165.7034 -47.2533 -169.1404 -48.6442 69.8059 -29.9943 148.6632 89.4493 -91.8931 -152.9368 25.7208 -1.2299 -120.2058 117.6783 179.0088 60.033 -62.0829 -179.9402 0.0511 0.0542 -179.9545 -0.016 179.9926 179.9924 0.0009 0.0094 179.9871 -179.9991 -0.0214 -0.0002 -179.9781 179.9461 -0.0318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 10740 LenP2D= 33814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.03D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00114 0.00215 0.00534 0.00721 0.00827 0.01096 0.01226 0.01384 0.01626 0.01736 0.01745 0.01918 0.01953 0.02050 0.02124 0.02184 0.02329 0.02571 0.02669 0.02910 0.02995 0.03576 0.03724 0.03899 0.04391 0.04499 0.05095 0.05383 0.05577 0.05726 0.06023 0.06342 0.06587 0.07085 0.07297 0.07808 0.08872 0.09010 0.09047 0.09303 0.09515 0.09965 0.10222 0.10765 0.12719 0.13289 0.15033 0.15901 0.15997 0.16002 0.16033 0.16082 0.16113 0.18418 0.19298 0.21238 0.21752 0.21859 0.22125 0.22315 0.22727 0.23474 0.24629 0.24751 0.24943 0.24971 0.25022 0.25090 0.25127 0.25627 0.27088 0.27569 0.28547 0.30071 0.30707 0.31712 0.32557 0.33137 0.33764 0.33931 0.34002 0.34033 0.34098 0.34108 0.34139 0.34218 0.34334 0.34417 0.34482 0.34496 0.34758 0.35117 0.35887 0.35914 0.36049 0.36194 0.37468 0.37995 0.40358 0.43728 0.45142 0.46309 0.46431 0.47502 0.49653 0.50297 0.52228 0.58598 0.74413 0.77026 0.78365 0.88656 0.91373 RFO step: Lambda=-5.01128829D-08. 1 2 3 0.00242806 0.00000285 0.00000000 0.00000172 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 2.40316 2.35803 2.66898 2.64288 2.45746 2.44441 2.81019 2.77653 2.73208 2.79202 2.80256 2.63513 2.59083 2.68580 1.95322 2.49751 2.70740 2.91407 2.09016 2.10828 2.91417 2.11422 2.08976 2.09474 2.08354 2.09319 2.09539 2.93065 2.09556 2.12958 2.88625 2.07760 2.09024 2.08902 2.72485 2.08983 2.65390 2.70006 2.05461 2.63549 2.05364 1.84268 2.02787 2.03176 2.06243 2.04466 2.08440 2.15295 2.10721 2.11117 2.06481 2.05388 2.18627 2.02277 2.07414 1.93672 1.91131 1.92995 1.92753 1.88182 1.87545 1.91305 1.98447 1.90193 1.91154 1.88475 1.86511 1.93911 1.91981 1.86715 1.92436 1.93360 1.87807 1.92076 1.92253 1.93310 1.89141 1.90702 1.88820 1.96109 1.90483 1.98341 1.86549 1.88656 1.85600 2.12407 2.12886 2.03024 2.15348 2.18537 1.94425 1.88254 1.94729 1.95167 1.89921 1.90264 1.87963 2.07660 2.17564 2.03094 2.01695 1.91445 2.35178 1.87119 2.17933 2.23266 2.05968 1.93903 2.28448 1.85743 2.23720 2.18856 -3.13998 -0.00025 -3.14057 0.00016 -0.04287 -2.17524 2.04452 -2.59571 1.55511 -0.50831 0.94284 -1.20299 3.00196 -2.79821 1.33916 -0.73908 -1.09560 3.12159 1.05354 2.64676 0.58076 -1.48728 0.83344 -1.30232 2.94593 -2.25790 1.88953 -0.14541 0.06133 -2.02306 2.17191 -3.13267 1.06613 -1.02209 -0.03450 3.11140 -3.12255 0.02335 -3.12906 0.01441 -0.06303 3.06553 3.07674 -0.07789 -3.13800 0.00227 -3.14127 0.00139 0.00083 -3.13969 -0.83978 1.29334 -2.91273 1.28312 -2.86695 -0.78984 -2.95572 -0.82260 1.25451 -0.94377 1.15948 -3.06992 1.24464 -2.93530 -0.88152 -3.01357 -0.91032 1.14346 -0.42535 2.72957 1.66369 -1.46458 -2.62791 0.52701 0.04423 -2.04073 2.13602 -3.10169 1.09653 -1.00989 -3.13670 0.00736 0.00611 -3.13301 0.00025 -3.14050 3.13948 -0.00128 -0.00015 -3.14129 3.14057 -0.00056 0.00000 3.14115 3.14058 -0.00145 -0.00004 -0.00003 0.00000 -0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00003 0.00000 -0.00005 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 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 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00003 0.00002 -0.00002 -0.00001 0.00188 0.00159 0.00204 0.00174 0.00195 0.00165 -0.00230 -0.00252 -0.00254 -0.00193 -0.00216 -0.00218 -0.00019 -0.00022 -0.00016 -0.00019 0.00008 0.00005 0.00011 0.00008 -0.00001 -0.00004 0.00001 -0.00002 -0.00006 -0.00003 -0.00001 0.00002 -0.00005 -0.00001 0.00001 -0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00005 0.00006 0.00000 -0.00006 -0.00004 0.00001 0.00000 -0.00002 -0.00007 0.00001 0.00002 0.00003 0.00001 0.00003 -0.00003 -0.00007 0.00001 0.00000 0.00005 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00003 -0.00009 -0.00001 -0.00003 0.00004 -0.00005 0.00000 0.00006 0.00004 0.00000 -0.00002 0.00002 0.00013 0.00003 -0.00005 0.00001 -0.00007 -0.00006 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00004 0.00012 -0.00002 0.00006 0.00006 -0.00013 -0.00009 0.00003 0.00005 -0.00009 -0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00007 -0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00005 0.00005 0.00000 0.00002 0.00001 -0.00002 -0.00006 0.00003 0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00001 0.00005 -0.00006 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00011 0.00035 -0.00009 -0.00001 0.00056 0.00045 0.00053 0.00077 0.00065 0.00074 -0.00033 -0.00030 -0.00034 -0.00050 -0.00047 -0.00051 0.00023 0.00013 0.00019 0.00043 0.00033 0.00039 -0.00094 -0.00108 -0.00099 -0.00081 -0.00095 -0.00086 0.00116 0.00112 0.00115 0.00101 0.00098 0.00100 -0.00010 -0.00019 0.00004 -0.00004 -0.00017 0.00011 0.00006 0.00000 -0.00021 -0.00027 0.00012 -0.00002 -0.00003 -0.00012 -0.00002 -0.00012 -0.00006 0.00003 -0.00012 0.00007 0.00016 0.00000 -0.00003 0.00006 -0.00010 -0.00065 -0.00057 -0.00057 -0.00070 -0.00063 -0.00062 -0.00064 -0.00057 -0.00057 0.00128 0.00134 0.00134 0.00140 0.00130 0.00136 0.00097 0.00102 0.00100 0.00106 0.00111 0.00109 0.00015 -0.00017 0.00028 -0.00003 -0.00056 -0.00018 -0.00025 0.00013 0.00053 0.00024 0.00014 -0.00016 -0.00033 -0.00005 -0.00023 0.00005 0.00001 -0.00004 -0.00008 0.00010 0.00007 -0.00004 0.00009 0.00000 -0.00006 0.00001 0.00001 -0.00006 -0.00009 0.00007 -0.00001 0.00000 -0.00020 -0.00007 -0.00003 -0.00006 -0.00004 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00005 -0.00007 0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00002 -0.00002 0.00000 -0.00003 -0.00005 0.00000 0.00001 0.00000 -0.00003 -0.00007 -0.00001 0.00007 0.00003 -0.00001 0.00002 -0.00007 -0.00001 0.00008 0.00001 -0.00005 -0.00001 0.00006 0.00011 -0.00010 -0.00008 0.00009 -0.00002 -0.00001 -0.00010 -0.00003 0.00003 0.00002 0.00006 0.00003 0.00013 -0.00003 0.00004 0.00009 -0.00008 -0.00017 0.00001 0.00003 -0.00006 -0.00001 0.00003 0.00000 0.00009 0.00009 0.00000 0.00010 -0.00019 -0.00008 0.00000 -0.00008 0.00009 -0.00004 0.00011 -0.00006 0.00001 0.00031 -0.00025 -0.00001 -0.00006 -0.00001 -0.00003 -0.00007 0.00010 0.00008 0.00005 -0.00014 -0.00001 -0.00010 0.00011 -0.00006 -0.00004 0.00010 0.00002 0.00009 -0.00011 -0.00002 0.00024 -0.00003 0.00010 0.00026 0.00014 0.00026 0.00025 0.00013 0.00025 -0.00009 -0.00002 -0.00006 -0.00011 -0.00004 -0.00008 0.00012 -0.00011 -0.00007 0.00016 -0.00007 -0.00003 -0.00083 -0.00102 -0.00082 -0.00146 -0.00165 -0.00145 0.00101 0.00099 0.00101 0.00166 0.00165 0.00167 0.00025 -0.00020 -0.00043 -0.00087 -0.00018 0.00013 -0.00015 0.00008 -0.00046 -0.00022 0.00012 -0.00005 -0.00012 -0.00028 -0.00014 -0.00029 0.00010 0.00022 0.00002 0.00011 0.00022 0.00002 0.00014 0.00026 0.00006 -0.00061 -0.00058 -0.00056 -0.00071 -0.00067 -0.00065 -0.00063 -0.00059 -0.00058 0.00316 0.00292 0.00338 0.00314 0.00325 0.00301 -0.00132 -0.00150 -0.00154 -0.00088 -0.00105 -0.00109 -0.00004 -0.00039 0.00012 -0.00023 -0.00048 -0.00012 -0.00015 0.00021 0.00052 0.00020 0.00015 -0.00017 -0.00039 -0.00008 -0.00024 0.00007 2.40317 2.35799 2.66890 2.64298 2.45752 2.44437 2.81028 2.77653 2.73202 2.79203 2.80256 2.63506 2.59074 2.68587 1.95321 2.49751 2.70720 2.91400 2.09013 2.10822 2.91412 2.11419 2.08976 2.09477 2.08354 2.09321 2.09534 2.93058 2.09557 2.12957 2.88623 2.07761 2.09020 2.08903 2.72484 2.08983 2.65386 2.70001 2.05460 2.63550 2.05365 1.84266 2.02780 2.03175 2.06250 2.04469 2.08439 2.15297 2.10714 2.11116 2.06489 2.05389 2.18622 2.02276 2.07421 1.93682 1.91121 1.92987 1.92762 1.88181 1.87544 1.91296 1.98445 1.90196 1.91156 1.88480 1.86515 1.93924 1.91978 1.86719 1.92445 1.93352 1.87790 1.92077 1.92256 1.93304 1.89140 1.90706 1.88821 1.96118 1.90491 1.98340 1.86559 1.88637 1.85592 2.12407 2.12878 2.03033 2.15344 2.18548 1.94419 1.88256 1.94760 1.95142 1.89920 1.90259 1.87962 2.07657 2.17557 2.03104 2.01703 1.91450 2.35165 1.87118 2.17924 2.23277 2.05962 1.93899 2.28458 1.85745 2.23729 2.18844 -3.14000 -0.00001 -3.14060 0.00025 -0.04262 -2.17510 2.04478 -2.59546 1.55524 -0.50806 0.94274 -1.20301 3.00190 -2.79832 1.33911 -0.73916 -1.09548 3.12148 1.05348 2.64692 0.58069 -1.48731 0.83261 -1.30333 2.94510 -2.25936 1.88788 -0.14687 0.06234 -2.02206 2.17292 -3.13100 1.06778 -1.02042 -0.03425 3.11120 -3.12298 0.02248 -3.12924 0.01454 -0.06318 3.06561 3.07628 -0.07811 -3.13788 0.00222 -3.14139 0.00111 0.00070 -3.13999 -0.83967 1.29356 -2.91272 1.28323 -2.86672 -0.78981 -2.95558 -0.82234 1.25457 -0.94438 1.15890 -3.07049 1.24393 -2.93597 -0.88217 -3.01420 -0.91091 1.14289 -0.42219 2.73249 1.66707 -1.46143 -2.62466 0.53002 0.04290 -2.04223 2.13449 -3.10257 1.09548 -1.01098 -3.13673 0.00698 0.00624 -3.13324 -0.00023 -3.14063 3.13934 -0.00106 0.00037 -3.14109 3.14072 -0.00073 -0.00039 3.14107 3.14034 -0.00138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.009108 0.002427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.506938e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 18 18 18 19 19 20 21 21 22 23 16 17 20 22 10 10 11 12 15 13 14 16 9 17 37 19 22 13 24 25 14 26 27 28 29 30 31 17 32 33 18 34 35 36 20 38 21 23 39 23 40 1.2717 1.2478 1.4124 1.3985 1.3004 1.2935 1.4871 1.4693 1.4458 1.4775 1.483 1.3944 1.371 1.4213 1.0336 1.3216 1.4327 1.5421 1.1061 1.1157 1.5421 1.1188 1.1059 1.1085 1.1026 1.1077 1.1088 1.5508 1.1089 1.1269 1.5273 1.0994 1.1061 1.1055 1.4419 1.1059 1.4044 1.4288 1.0873 1.3946 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 20 11 11 12 13 13 14 9 9 17 8 4 4 5 6 6 6 13 13 24 6 6 6 14 14 26 7 7 7 11 11 28 7 7 7 12 12 30 6 6 6 17 17 32 1 1 7 2 2 8 16 16 16 34 34 35 9 9 20 3 3 19 20 20 23 3 3 10 21 21 22 3 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 22 12 15 15 14 16 16 17 37 37 19 5 22 22 13 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 17 32 33 32 33 33 7 18 18 8 15 15 34 35 36 35 36 36 20 38 38 19 21 21 23 39 39 10 23 23 22 40 40 105.578 116.1885 116.4111 118.1684 117.1504 119.4273 123.3551 120.734 120.961 118.3049 117.6789 125.2639 115.8965 118.8397 110.9656 109.5099 110.5777 110.4393 107.8206 107.4552 109.6097 113.702 108.9728 109.5233 107.988 106.8632 111.1026 109.9972 106.9798 110.2574 110.7872 107.6057 110.0517 110.1526 110.7587 108.3696 109.2644 108.1861 112.3623 109.1387 113.6409 106.8845 108.0918 106.341 121.7005 121.9748 116.3242 123.3853 125.2126 111.3975 107.8619 111.5718 111.8224 108.8168 109.0135 107.695 118.9807 124.6551 116.3642 115.5627 109.6899 134.7473 107.2113 124.8667 127.922 118.0109 111.098 130.891 106.4228 128.1823 125.395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 20 20 12 12 12 15 15 15 11 11 11 15 15 15 11 11 11 12 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 17 37 9 9 37 37 8 8 4 4 5 5 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 32 32 33 33 1 1 1 7 7 7 9 9 38 38 3 3 19 19 20 20 39 39 3 3 10 3 3 3 3 6 6 6 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 7 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 20 20 22 22 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 9 9 17 17 17 17 19 19 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 19 21 10 23 13 24 25 13 24 25 14 26 27 14 26 27 17 32 33 17 32 33 11 28 29 11 28 29 12 30 31 12 30 31 1 18 1 18 19 19 2 15 2 15 20 38 3 23 3 23 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 2 8 2 8 2 8 34 35 36 34 35 36 3 21 3 21 23 39 23 39 22 40 22 40 21 40 21 -179.9078 -0.0144 -179.9416 0.0089 -2.4565 -124.6321 117.1425 -148.723 89.1013 -29.124 54.0205 -68.9261 171.9998 -160.3254 76.728 -42.3462 -62.7732 178.8539 60.3637 151.648 33.2751 -85.2151 47.7525 -74.6172 168.7891 -129.3681 108.2621 -8.3315 3.514 -115.9126 124.4411 -179.4886 61.0848 -58.5615 -1.9767 178.2704 -178.9092 1.3379 -179.2819 0.8254 -3.6112 175.6417 176.2843 -4.4628 -179.7939 0.1301 -179.9814 0.0797 0.0477 -179.8913 -48.1157 74.1031 -166.8874 73.5173 -164.2639 -45.2543 -169.3503 -47.1315 71.8781 -54.0739 66.4333 -175.8936 71.3125 -168.1803 -50.5072 -172.6648 -52.1576 65.5155 -24.3709 156.3926 95.3225 -83.914 -150.568 30.1955 2.534 -116.9254 122.3852 -177.7138 62.8267 -57.8626 -179.7195 0.4219 0.3503 -179.5084 0.0145 -179.9377 179.8791 -0.0731 -0.0087 -179.9825 179.9416 -0.0322 -0.0002 179.9745 179.942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.16959999999983 AuxInfo=1/0/N:18,21,23,11,12,13,14,19,15,16,20,17,22,9,8,6,7,10,1,2,4,5,3/E:(4,5)(6,7)(21,22)/CRV:2.3,3.3,8.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1,21.1,22.1/rA:40O1O1OO1O1NNNN2NCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6;s6;s7s11;s7s12;s6;s1s7;s2s8s15;s16;s9;s3s19;s20;s3s10;s21s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s8;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.562667 0.000000 11.885728 6.301332 0.000000 14.929101 9.432466 3.494510 0.000000 14.286705 8.901427 2.611013 2.199374 0.000000 4.920944 2.747068 8.132008 11.507592 10.592217 0.000000 2.325291 5.014084 10.514848 13.778607 12.946077 2.813606 0.000000 7.908924 2.317620 4.598451 8.016404 7.075536 3.581629 6.180130 0.000000 8.676500 2.743379 3.580030 6.856483 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|39 H 1S|2S|40 H 1S|2S 1.13245 0.85927 0.96929 0.84345 1.25756 1.05446 1.09411 0.43689 0.23516 0.37801 1.13251 0.85914 0.98008 0.84242 1.31150 1.04462 1.02986 0.42407 0.28784 0.25181 1.13229 0.85929 0.95953 0.86209 1.02229 1.22011 1.22729 0.15448 0.37272 0.36564 1.13271 0.85886 0.98738 0.92845 1.03651 1.07841 1.19301 0.27045 0.33444 0.38767 1.13272 0.85884 0.98839 0.92956 1.35955 0.99528 0.95070 0.44069 0.28933 0.25631 1.15933 0.83088 0.83274 0.73065 0.90007 0.91487 1.22161 0.04381 0.03090 0.36502 1.15916 0.83113 0.82107 0.65848 1.00125 0.96333 1.13083 0.15432 0.06332 0.32947 1.15918 0.83099 0.84163 0.70290 0.97022 1.07253 1.07154 0.10472 0.31557 0.29271 1.15985 0.83014 0.90589 0.74639 0.89063 0.95910 1.03711 -0.07226 0.20306 0.21145 1.15949 0.83059 0.89382 0.57578 1.00269 0.98781 0.98998 0.14073 0.18285 0.17712 1.17426 0.81421 0.73219 0.62422 0.90877 0.83733 0.91880 0.09355 0.09468 0.16835 1.17426 0.81416 0.73046 0.63977 0.82853 0.89813 0.93525 0.03449 0.14697 0.21964 1.17423 0.81421 0.72892 0.64586 0.80606 0.97431 0.88746 0.04259 0.23253 0.13744 1.17427 0.81419 0.73431 0.62096 0.92249 0.78669 0.94953 0.11407 0.04069 0.18609 1.17423 0.81409 0.73300 0.64841 0.83683 0.91363 0.93604 0.08399 0.18241 0.19485 1.17450 0.81421 0.79194 0.20226 0.85745 0.85287 0.79590 0.10316 0.06421 0.13027 1.17445 0.81399 0.79353 0.19742 0.87468 0.81972 0.82213 0.08283 0.10734 0.08610 1.17416 0.81425 0.72925 0.70219 0.90125 0.94395 0.91284 0.20147 0.21297 0.18438 1.17427 0.81414 0.76288 0.51604 0.88583 0.87352 0.88017 0.03982 0.22765 0.22653 1.17433 0.81397 0.78196 0.27340 0.83030 0.89797 0.85979 -0.13267 0.06899 0.03539 1.17427 0.81416 0.75465 0.50732 0.91839 0.85756 0.89235 0.08984 0.14472 0.16411 1.17420 0.81411 0.77954 0.19992 0.77697 0.89957 0.92115 -0.04615 0.12746 0.09649 1.17433 0.81415 0.75852 0.51048 0.92084 0.85972 0.85994 0.07420 0.19344 0.16052 0.51610 0.20665 0.52068 0.29211 0.52194 0.28390 0.51796 0.24105 0.52152 0.26428 0.50888 0.20478 0.51782 0.24458 0.51995 0.26627 0.51380 0.22390 0.51934 0.28936 0.50809 0.22317 0.51277 0.26390 0.51106 0.25580 0.49940 0.21352 0.51126 0.26274 0.50658 0.18962 0.50727 0.19494 -3.6831 5.8818 -0.5207 6.9593 -199.3854 -132.9251 -137.9083 -33.9282 15.2735 -5.0277 -42.6458 23.8145 18.8313 -33.9282 15.2735 -5.0277 -462.4537 33.1215 2.5161 85.1474 154.2911 182.8828 20.4996 -10.4367 15.4829 19.2446 -25684.7997 -1068.5199 -611.8232 -1096.0617 488.3300 -203.7933 -8.6780 45.9383 4.7709 -3958.1246 -3588.9352 -258.4885 -141.7371 -33.9253 -51.6248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.16959999999983 AuxInfo=1/0/N:18,21,23,11,12,13,14,19,15,16,20,17,22,9,8,6,7,10,1,2,4,5,3/E:(4,5)(6,7)(21,22)/CRV:2.3,3.3,8.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1,21.1,22.1/rA:40O1O1OO1O1NNNN2NCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6;s6;s7s11;s7s12;s6;s1s7;s2s8s15;s16;s9;s3s19;s20;s3s10;s21s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s8;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.615768 0.000000 12.450489 6.397944 0.000000 15.550330 9.484408 3.583862 0.000000 15.052776 9.112043 2.715354 2.303620 0.000000 4.918075 2.880688 8.397727 11.797261 11.008434 0.000000 2.329243 5.077064 11.004489 14.293591 13.630394 2.839759 0.000000 8.116692 2.351342 4.717892 8.169208 7.335807 3.693581 6.400694 0.000000 9.018771 2.812740 3.626483 6.927330 6.327517 4.881477 7.468926 1.371010 0.000000 14.693539 8.640098 2.427051 1.300430 1.293525 10.792474 13.351596 7.124565 5.959361 0.000000 4.031069 3.230491 8.623163 11.926669 11.215667 1.487089 2.490274 4.155287 5.196090 10.961009 0.000000 4.799898 4.188572 9.651904 13.097682 12.220484 1.469276 2.479081 4.941421 6.186365 12.063893 2.509731 0.000000 2.796420 4.689767 10.118982 13.424736 12.676253 2.496079 1.477474 5.658283 6.732237 12.453086 1.542058 2.690673 0.000000 3.697141 4.838063 10.805365 14.151683 13.437840 2.461245 1.483050 6.103068 7.233142 13.184607 2.932460 1.542111 2.526291 0.000000 6.311737 2.488733 7.154172 10.623236 9.721873 1.445755 4.279185 2.456292 3.753788 9.570346 2.492847 2.500903 3.758997 3.787700 0.000000 1.271695 6.061496 12.117230 15.301924 14.760672 4.160347 1.394449 7.604956 8.578945 14.416319 3.625991 3.814407 2.480304 2.533387 5.602442 0.000000 6.890686 1.247816 6.015335 9.352291 8.682187 2.490254 5.132889 1.421265 2.427202 8.380217 3.059110 3.801819 4.565190 4.807577 1.550832 6.304055 0.000000 2.450929 6.809853 13.082071 16.237391 15.763525 5.021493 2.483176 8.521518 9.477071 15.378659 4.829605 4.414572 3.857273 2.890261 6.441671 1.527337 7.149341 0.000000 10.179388 4.129570 2.414839 5.892901 5.067147 5.986524 8.627445 2.304286 1.321627 4.821887 6.286974 7.243057 7.796380 8.392920 4.749696 9.774096 3.615602 10.719228 0.000000 11.229499 5.061038 1.412362 4.550500 4.097695 7.251452 9.806265 3.631575 2.381709 3.591421 7.470041 8.548862 8.991591 9.614284 6.082653 10.878124 4.808896 11.802157 1.441931 0.000000 11.487004 5.288745 2.302964 4.273060 4.558459 7.823551 10.216196 4.443419 3.075045 3.675361 7.965972 9.163874 9.487594 10.069664 6.798588 11.173263 5.363675 12.032925 2.627280 1.404381 0.000000 13.354046 7.241122 1.398550 2.317572 2.348117 9.486738 12.016694 5.851637 4.619922 1.432692 9.655301 10.781718 11.163036 11.851331 8.305847 13.059810 7.047001 13.995803 3.580563 2.238664 2.261256 0.000000 12.857917 6.717536 2.303295 2.915904 3.688244 9.225885 11.627223 5.762692 4.414587 2.571695 9.347372 10.561808 10.861767 11.492542 8.164776 12.578260 6.762810 13.451841 3.712860 2.280633 1.428813 1.394640 0.000000 4.014814 2.781683 8.464383 11.605233 11.103434 2.129189 2.866419 4.199692 5.009138 10.726363 1.106064 3.265295 2.189194 3.397866 2.994837 3.718787 3.031006 4.856970 6.186905 7.225160 7.534936 9.375953 8.921913 0.000000 4.740242 3.501784 8.069582 11.396315 10.572122 2.149968 3.426368 3.835635 4.871286 10.392345 1.115651 3.236460 2.162321 3.916695 2.601282 4.524323 3.074917 5.829737 5.811662 7.016609 7.625313 9.145647 8.951858 1.791186 0.000000 5.018639 5.018090 10.021254 13.537708 12.499511 2.175326 2.826583 5.387250 6.708353 12.447312 2.911913 1.118796 2.786315 2.187001 2.973579 4.143737 4.436958 4.852283 7.646894 9.015623 9.753165 11.222776 11.120094 3.880200 3.363656 0.000000 5.740566 4.341373 9.632342 13.065255 12.175933 2.106704 3.417018 5.003591 6.226102 12.030223 3.437147 1.105856 3.784747 2.157385 2.656028 4.656072 3.925759 4.984096 7.252939 8.549651 9.174392 10.761643 10.557427 4.070892 4.121360 1.786738 0.000000 3.415996 5.367653 10.377901 13.772401 12.850557 2.874055 2.128806 5.944348 7.120225 12.736903 2.188692 2.788716 1.108487 2.918020 3.958342 3.132588 5.004636 4.441122 8.074011 9.346768 9.980657 11.503555 11.328773 3.094562 2.418117 2.427522 3.873223 0.000000 2.277497 5.200720 10.499999 13.688603 13.030928 3.443459 2.085670 6.256453 7.207351 12.764593 2.190979 3.778118 1.102561 3.422726 4.633676 2.495150 5.214142 4.011665 8.259162 9.368499 9.781524 11.478621 11.126011 2.452173 2.585384 3.868455 4.861493 1.784296 0.000000 4.051052 4.512095 10.714111 13.950878 13.388993 2.746293 2.135015 6.094978 7.099785 13.046313 3.325967 2.163717 3.232708 1.107671 3.968812 2.861963 4.719395 2.875894 8.326587 9.458842 9.786019 11.678201 11.213521 3.473879 4.401148 3.085052 2.416536 3.850630 4.005724 0.000000 4.059798 5.881183 11.747947 15.133998 14.351878 3.415612 2.143511 7.033106 8.208652 14.142641 3.937926 2.176218 3.293802 1.108831 4.638518 2.855887 5.784109 2.829045 9.333777 10.588602 11.086339 12.826818 12.505470 4.479514 4.844647 2.451615 2.519804 3.427885 4.141742 1.795301 0.000000 6.973707 3.014409 7.389885 10.850479 9.906101 2.090737 4.785415 2.880684 4.121406 9.787772 3.430205 2.602090 4.529805 3.960701 1.108924 6.114262 2.152621 6.744522 5.041841 6.365739 7.106292 8.551333 8.445871 3.921973 3.662773 3.101511 2.279167 4.665192 5.495701 4.046623 4.651892 0.000000 6.721756 3.309844 6.955718 10.501615 9.398993 2.160288 4.771717 2.510241 3.871155 9.379069 2.833539 3.038905 3.984403 4.435841 1.126926 6.125461 2.181853 7.102935 4.629431 6.038288 6.931928 8.199182 8.228576 3.527678 2.513004 3.112592 3.302188 3.918915 4.814279 4.827090 5.197889 1.789658 0.000000 2.538617 7.630657 13.907523 16.985467 16.591320 6.005442 3.381668 9.425962 10.322958 16.165667 5.655144 5.484208 4.615980 3.974011 7.433366 2.138123 8.053928 1.099419 11.576386 12.609471 12.770695 14.774559 14.176616 5.576417 6.614471 5.890512 6.079764 5.214658 4.541115 3.919350 3.900221 7.789191 8.082799 0.000000 3.166307 7.360117 13.556545 16.807796 16.217482 5.274655 2.821456 8.902641 9.952003 15.899109 5.276293 4.378274 4.227084 2.896492 6.661409 2.190550 7.558657 1.106109 11.160417 12.314532 12.636363 14.535139 14.063047 5.500011 6.242424 4.656315 4.843958 4.573307 4.546501 3.072703 2.412651 6.841401 7.264151 1.793509 0.000000 3.197457 6.300596 12.669959 15.756117 15.373798 4.835162 2.790534 8.166732 9.049680 14.935381 4.838942 4.312116 4.190040 2.812757 6.181772 2.193187 6.757415 1.105460 10.326134 11.355188 11.512501 13.534076 12.930357 4.727562 5.918800 4.970966 4.710056 4.905671 4.459524 2.377317 2.903295 6.394145 6.982508 1.795180 1.785731 0.000000 8.441973 3.248938 4.813862 8.376122 7.265768 3.893486 6.642023 1.033597 2.099054 7.238292 4.412170 4.993453 5.815962 6.312624 2.535616 7.922669 2.116937 8.883543 2.532687 3.970891 5.012590 6.082816 6.220952 4.689448 3.942096 5.238396 5.040512 5.908793 6.473396 6.456785 7.157450 2.870128 2.167259 9.825907 9.165827 8.613965 0.000000 10.522074 4.788921 2.558200 6.139257 4.898439 6.186550 8.885894 2.605178 2.152182 4.942241 6.537531 7.346571 7.986030 8.621538 4.860463 10.104584 4.024512 11.091886 1.105889 2.172191 3.534041 3.920042 4.394036 6.614463 5.954092 7.602178 7.342453 8.113739 8.500844 8.674628 9.498747 5.096980 4.509494 11.988888 11.449847 10.768178 2.368470 0.000000 10.846629 4.694954 3.345984 5.181542 5.638935 7.407530 9.656495 4.348796 3.015746 4.709794 7.516214 8.757595 9.020585 9.531690 6.521722 10.534012 5.006500 11.333510 3.043885 2.213635 1.087251 3.320622 2.265638 6.968081 7.296866 9.439414 8.785854 9.614742 9.280861 9.163874 10.568788 6.858585 6.811043 12.029917 11.987109 10.768593 5.100413 4.096198 0.000000 13.503142 7.435681 3.344767 2.817476 4.227608 10.059661 12.368354 6.707830 5.341499 2.968518 10.140882 11.407087 11.642890 12.259862 9.062920 13.252938 7.611775 14.090193 4.753210 3.339493 2.267646 2.209466 1.086740 9.632780 9.790368 12.015692 11.404498 12.169740 11.857835 11.919318 13.288053 9.348694 9.190578 14.769982 14.748291 13.532761 7.232036 5.474830 2.768811 0.000000 1.0247551 0.0555093 0.0545951 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= 238 238 238 238 238 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 10546 LenP2D= 33084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.24D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1153.25955524480 -1153.18495711604 0.074598128761 -1146.66853769943 6.516419416614 -1153.22702921933 -6.558491519902 -1153.76714065186 -0.540111432532 -1153.77262224495 -0.005481593090 -1153.81332312770 -0.040700882743 -1153.84220860088 -0.028885473180 -1153.84581659132 -0.003607990444 -1153.84620334247 -0.000386751147 -1153.84644800294 -0.000244660471 -1153.84649913911 -0.000051136169 -1153.84653992560 -0.000040786492 -1153.84654883024 -0.000008904644 -1153.84655622785 -0.000007397611 -1153.84647416513 0.000082062724 -1153.84647378747 0.000000377662 -1153.84647444665 -0.000000659184 -1153.84647446521 -0.000000018558 -1153.84647471868 -0.000000253466 -1153.84647474820 -0.000000029528 -1153.84647474937 -0.000000001169 -1153.84647474943 -0.000000000062 -1153.84647474946 -0.000000000021 -1153.84647475 24 1.150463406062e+03 -6.276717409304e+03 2.182506826228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353784. IVT= 231414 IEndB= 231414 NGot= 4160749568 MDV= 3548700465 LenX= 3548700465 LenY= 3548630328 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44906066e+00 2.31406114e+00 -2.04876011e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 7 7 7 7 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 0.009783071 -0.048053091 -0.022896750 0.001770737 -0.019647116 0.024597922 0.006710150 0.023417620 -0.028748833 0.023555517 -0.030264826 0.026726825 -0.009968015 0.029412415 -0.030050701 -0.000975697 0.013796802 0.001384467 0.002259366 -0.013799784 0.001712779 0.003320884 -0.005576596 0.006508022 0.001470862 -0.010018533 0.012806061 0.013627606 0.002442630 -0.007297011 -0.004563786 -0.020018878 0.008707268 -0.006124021 -0.006376108 0.003282728 -0.000211793 0.007867143 -0.008295067 -0.008834609 -0.000158392 0.003881962 -0.009686734 -0.003874674 0.011441644 -0.002797230 0.037210547 0.016498582 -0.010786133 0.013373601 -0.013779397 -0.003578859 0.002175615 0.002193670 0.033002508 0.002774902 -0.013449297 -0.070606632 0.026379769 -0.007345253 0.008321794 -0.026764041 0.027573168 0.011800826 -0.007808366 0.005087773 0.011688223 -0.016184332 0.014605436 0.004092274 -0.002926408 0.003894405 0.008369409 0.001428694 -0.008725375 -0.002545482 0.004994228 -0.013971756 0.000876046 0.003695571 0.003770964 0.003044492 0.000965924 -0.010549268 -0.003676404 -0.004006343 0.002084725 0.001384272 0.004492256 0.006946272 -0.005832607 0.009466100 -0.002825993 -0.004068990 0.007311521 0.002412771 0.006440281 0.004975967 -0.014901862 -0.000592814 -0.003864360 -0.001184983 -0.004206728 0.008921025 0.000609347 -0.000131811 0.005613701 0.007436714 -0.005850529 0.010086095 -0.010920264 0.003627108 0.000818242 -0.001818166 -0.003827783 -0.000189168 0.001449554 0.003721231 -0.002089351 0.001146917 0.070606632 0.014340365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1153.87684977969 -1153.87699126462 -0.000141484933 -1153.87699118238 0.000000082247 -1153.87710621881 -0.000115036431 -1153.87709928822 0.000006930588 -1153.87710711906 -0.000007830842 -1153.87710673041 0.000000388656 -1153.87710689144 -0.000000161035 -1153.87710732977 -0.000000438330 -1153.87710733133 -0.000000001556 -1153.87710733160 -0.000000000277 -1153.87710733159 0.000000000017 -1153.87710733156 0.000000000026 -1153.87710733 13 1.148813475039e+03 -6.202049336319e+03 2.146431008878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353784. IVT= 231414 IEndB= 231414 NGot= 4160749568 MDV= 3548700465 LenX= 3548700465 LenY= 3548630328 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.878772 -18.802500 -18.800670 -18.770822 -18.724313 -14.220266 -14.101383 -14.085138 -14.032288 -14.013497 -10.034718 -10.033456 -10.015557 -9.995240 -9.987510 -9.968458 -9.961975 -9.953267 -9.952589 -9.951192 -9.938771 -9.937605 -9.900913 -1.114993 -1.070026 -1.001719 -0.958341 -0.955361 -0.939395 -0.880856 -0.843887 -0.822183 -0.787329 -0.769482 -0.719708 -0.716569 -0.691175 -0.668555 -0.632955 -0.612208 -0.610046 -0.587744 -0.577730 -0.542976 -0.536878 -0.518959 -0.498760 -0.492167 -0.485042 -0.478055 -0.475051 -0.466393 -0.450723 -0.445187 -0.442473 -0.436012 -0.426697 -0.416910 -0.410447 -0.406546 -0.405234 -0.394064 -0.386434 -0.382238 -0.371227 -0.370594 -0.361116 -0.354608 -0.351601 -0.344249 -0.339263 -0.328823 -0.317905 -0.303287 -0.297848 -0.285720 -0.274797 -0.266904 -0.260026 -0.241244 -0.234484 -0.228263 -0.203455 -0.195901 -0.180053 -0.150250 -0.108988 -0.051273 -0.027457 -0.017897 0.009060 0.011501 0.022406 0.049823 0.057733 0.061456 0.068002 0.070935 0.085802 0.098056 0.099160 0.102488 0.105349 0.108722 0.111641 0.116363 0.120719 0.126836 0.129930 0.135737 0.137723 0.142010 0.146266 0.150415 0.158668 0.170052 0.178519 0.181469 0.190866 0.193061 0.197055 0.201009 0.206045 0.211517 0.223008 0.225153 0.229618 0.239998 0.247825 0.251179 0.257040 0.261122 0.265350 0.268387 0.272961 0.282290 0.295693 0.299201 0.301610 0.307021 0.310770 0.320146 0.320494 0.328221 0.336245 0.336563 0.343263 0.353654 0.362739 0.365271 0.379807 0.381129 0.386610 0.397005 0.400270 0.407104 0.409821 0.420021 0.435226 0.439519 0.448536 0.458237 0.468154 0.471133 0.493202 0.496730 0.505475 0.508528 0.523790 0.528708 0.535911 0.549214 0.557327 0.558156 0.573036 0.584269 0.606770 0.621678 0.634460 0.643546 0.653824 0.665035 0.678573 0.697125 0.713842 0.719622 0.728989 0.734317 0.756038 0.757188 0.769144 0.777080 0.780829 0.792489 0.813642 0.818358 0.828308 0.831181 0.840476 0.863082 0.867246 0.886316 0.893136 0.895475 0.903943 0.933702 0.936058 0.947934 0.954660 0.973026 0.981139 1.004105 1.010994 1.013841 1.041361 1.053129 1.071005 1.088421 1.098050 1.120915 1.131019 1.148631 1.152934 1.169296 1.180420 1.196503 1.226880 1.285722 1.301803 1.326916 1.331978 1.343837 1.351821 1.456853 1.481106 1.559377 1.605440 1.667414 1.686448 1.702188 1.730927 22.257850 22.380261 22.385795 22.413847 22.488597 22.512725 22.554831 22.561668 22.593208 22.604932 22.624753 22.636315 22.678770 31.328704 31.377591 31.485982 31.487397 31.511141 41.447330 41.470910 41.526999 41.544293 41.556194 29.115338 29.117009 29.117255 29.116849 29.118011 22.046920 22.044967 22.047023 22.046639 22.048826 15.957194 15.954984 15.955760 15.958985 15.953743 15.957021 15.954935 15.958330 15.954748 15.958050 15.957644 15.958458 15.955023 2.450268 2.521362 2.229017 2.456601 2.802995 2.377675 1.836642 2.054990 1.990124 1.951815 1.947415 1.524381 1.603785 1.844228 1.618231 1.796914 1.612246 1.556520 1.857479 1.677053 1.596843 1.557523 1.988421 1.930439 1.417326 1.603305 1.598100 1.049605 1.498807 1.490704 2.408674 1.398619 1.527404 1.497080 1.589489 1.646734 1.283822 1.442659 1.092059 1.239537 2.129536 1.263078 2.291310 1.420076 1.419148 1.324099 1.374901 1.534100 1.831240 1.595426 1.549121 1.633936 1.643943 1.877817 2.461244 2.419343 2.570102 2.403479 1.804549 1.983425 2.335404 1.720855 2.389339 1.998425 2.207410 2.106236 2.097399 1.417825 1.721603 2.682774 1.393048 1.646213 1.912199 1.420261 2.944695 1.391944 1.521142 1.492297 1.392289 1.563566 1.628924 1.637480 1.651633 1.564072 1.312504 1.584235 1.472975 1.679658 1.178779 1.518082 2.131144 1.365044 1.619007 1.194150 1.345091 1.302954 1.658115 1.819271 2.331305 1.667819 1.480073 1.379289 1.426094 1.273342 1.671352 1.500848 1.555005 1.857250 1.944122 1.530891 2.118593 1.553325 1.758991 1.554429 1.811543 1.963526 1.982512 1.379286 2.163716 1.735446 1.960151 1.858253 1.661790 2.107769 2.023547 2.005806 1.784363 2.338421 1.928010 2.222501 2.075465 1.732421 2.104503 2.245871 2.148408 1.617451 2.661286 2.743237 2.296567 2.360069 2.676355 2.935180 2.648912 2.407417 2.350927 2.313024 2.360565 2.148042 2.399544 2.223319 2.635901 2.169760 2.184125 2.617433 2.314617 2.199728 2.580359 2.333121 2.316701 2.174421 2.495881 2.497643 2.405680 2.400320 2.554439 2.467152 2.503408 2.689920 2.402211 2.594747 2.510016 2.838819 2.609573 2.699000 2.717454 2.717002 2.713264 2.815304 2.669788 2.584997 2.719425 2.822174 2.895168 2.808437 2.856953 2.856923 2.999052 2.716416 2.596114 2.738588 2.791141 2.995904 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|39 H 1S|2S|40 H 1S|2S 1.13252 0.85922 0.97096 0.86425 1.20865 1.03920 1.12920 0.43769 0.27674 0.37575 1.13256 0.85911 0.98277 0.84788 1.31341 1.03217 1.02198 0.43197 0.28596 0.26605 1.13241 0.85921 0.96233 0.89119 0.99136 1.21084 1.21272 0.18420 0.39423 0.38451 1.13279 0.85881 0.99222 0.93541 1.11972 1.05126 1.10688 0.32570 0.33695 0.35539 1.13279 0.85878 0.99404 0.93426 1.35520 0.98112 0.94003 0.44445 0.29685 0.26255 1.15917 0.83120 0.81417 0.68578 0.89190 0.93236 1.24718 0.04553 0.07233 0.39476 1.15921 0.83112 0.82305 0.66869 1.03293 0.99465 1.04911 0.21128 0.12610 0.22652 1.15924 0.83102 0.83674 0.73466 0.94392 1.07983 1.05523 0.10634 0.33830 0.29821 1.15990 0.83014 0.90594 0.76157 0.87503 0.95929 1.02664 -0.07284 0.22992 0.23190 1.15960 0.83055 0.89048 0.62824 0.98536 0.97382 0.97114 0.15307 0.19230 0.16500 1.17433 0.81426 0.73278 0.63056 0.89683 0.82678 0.90961 0.07309 0.10896 0.16601 1.17432 0.81421 0.72940 0.65359 0.82213 0.87626 0.93642 0.05805 0.13283 0.21524 1.17427 0.81423 0.72894 0.65739 0.82318 0.97806 0.84782 0.04896 0.23159 0.11797 1.17432 0.81422 0.73379 0.62971 0.91778 0.80856 0.90867 0.09979 0.07149 0.16210 1.17428 0.81419 0.72945 0.66788 0.82503 0.90710 0.92233 0.07909 0.17982 0.19275 1.17457 0.81423 0.79306 0.22512 0.82103 0.82229 0.82887 0.11207 0.07278 0.10382 1.17459 0.81406 0.79641 0.23033 0.85335 0.80891 0.80226 0.06427 0.10222 0.09023 1.17420 0.81428 0.72695 0.71406 0.90675 0.93940 0.89052 0.20095 0.22104 0.17265 1.17429 0.81420 0.76174 0.51516 0.87215 0.86979 0.88532 0.01973 0.22806 0.22947 1.17448 0.81399 0.78360 0.32725 0.79099 0.87446 0.85803 -0.12924 0.08193 0.04227 1.17434 0.81420 0.75579 0.52639 0.91927 0.84116 0.86857 0.09267 0.15922 0.15645 1.17434 0.81413 0.77893 0.24494 0.76419 0.88580 0.89045 -0.07573 0.13691 0.11076 1.17438 0.81418 0.76025 0.50984 0.91344 0.84546 0.85988 0.06145 0.19123 0.16908 0.51242 0.22574 0.51317 0.29880 0.51313 0.29125 0.51465 0.25466 0.51521 0.26877 0.50347 0.21053 0.51229 0.25362 0.51366 0.27623 0.50851 0.24140 0.50870 0.30190 0.50551 0.22806 0.50610 0.26784 0.50668 0.26241 0.49187 0.22031 0.50718 0.24982 0.50472 0.19846 0.50390 0.19995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N N N N 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 -0.294178 -0.173855 -0.222994 -0.215131 -0.200058 -0.074365 -0.122650 -0.383482 0.092504 0.050433 -0.333201 -0.412450 -0.422397 -0.320423 -0.491926 0.232158 0.263375 -0.760792 -0.369901 0.382232 -0.308064 0.275276 -0.299177 0.261840 0.188032 0.195620 0.230685 0.216018 0.285996 0.234091 0.210110 0.250088 0.189397 0.266426 0.226061 0.230914 0.287819 0.242996 0.296823 0.296149 0.00000 -1.77640695e+00 2.30397016e+00 -1.37227690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5152 5.8561 -0.3488 7.4029 -210.9462 -133.7625 -132.2748 -35.2234 3.4557 -5.2000 -51.9517 25.2320 26.7197 -35.2234 3.4557 -5.2000 -501.9870 21.1428 3.3256 70.8205 152.5959 178.0901 18.8375 -9.1500 13.1906 20.5829 -28820.1020 -945.8544 -626.8656 -1459.4774 -472.1635 -236.5194 41.7207 -223.5834 47.9932 -4183.3784 -3762.8989 -244.9721 -117.1963 -125.6399 -66.9186 0 -1153.8771073 3.022E-9 2.031E-5 -38.6248333,18.7594114,19.865422,-26.1877265,2.5692088,-3.8660856 C01 [X(C13H17N5O5)] -1.7764069 2.3039702 -0.1372277 @ 0.000015223 0.000024324 0.000034453 0.000011194 0.000010292 -0.000027424 0.000010702 -0.000004221 -0.000001909 0.000018821 -0.000011067 0.000013583 -0.000000077 -0.000029765 0.000027896 0.000011385 0.000004380 0.000009376 -0.000026206 -0.000011295 -0.000009521 0.000073675 0.000010000 0.000008563 -0.000008925 0.000032377 -0.000028555 -0.000078256 0.000044009 -0.000023431 -0.000014594 -0.000002188 -0.000012410 -0.000022443 -0.000002437 -0.000010251 0.000017638 -0.000001362 0.000036840 0.000023920 0.000025647 -0.000007417 0.000017358 -0.000024435 0.000017583 -0.000001575 -0.000010921 -0.000044966 -0.000050645 -0.000015595 0.000014774 -0.000025653 0.000023161 -0.000022751 -0.000043537 -0.000013193 0.000028358 0.000012435 -0.000043114 0.000018037 -0.000005411 0.000056113 -0.000010321 0.000044569 0.000020900 0.000001458 -0.000009641 -0.000027551 -0.000010207 0.000002514 0.000000942 -0.000000564 -0.000006427 -0.000003169 0.000009696 0.000007569 -0.000008838 -0.000000680 -0.000003821 0.000002899 -0.000002622 -0.000014274 -0.000011953 -0.000013520 0.000014268 -0.000005104 -0.000003851 0.000006005 0.000001733 0.000003772 0.000005590 -0.000015852 0.000002922 0.000008350 0.000009332 -0.000010473 -0.000005981 -0.000002957 0.000002946 -0.000005043 0.000002282 0.000002781 0.000003368 -0.000010055 0.000017836 0.000011280 -0.000010103 0.000001471 0.000006852 -0.000013498 -0.000006338 -0.000002936 0.000002792 -0.000007454 -0.000000880 0.000003238 0.000001638 0.000003609 0.000004252 0.000000680 306.16959999999983 AuxInfo=1/0/N:18,21,23,11,12,13,14,19,15,16,20,17,22,9,8,6,7,10,1,2,4,5,3/E:(4,5)(6,7)(21,22)/CRV:2.3,3.3,8.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1,21.1,22.1/rA:40O1O1OO1O1NNNN2NCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6;s6;s7s11;s7s12;s6;s1s7;s2s8s15;s16;s9;s3s19;s20;s3s10;s21s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s8;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000091205 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H17N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.16959999999983 0 1 AuxInfo=1/0/N:18,21,23,11,12,13,14,19,15,16,20,17,22,9,8,6,7,10,1,2,4,5,3/E:(4,5)(6,7)(21,22)/CRV:2.3,3.3,8.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1,21.1,22.1/rA:40O1O1OO1O1NNNN2NCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6;s6;s7s11;s7s12;s6;s1s7;s2s8s15;s16;s9;s3s19;s20;s3s10;s21s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s8;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5592.inp" -scrdir="/scratch/" chk=000091205-Freq.chk nprocshared=8 mem=31GB #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 000091205 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000293 0.000060 0.070364 0.027311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.713539e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1752.9277941603 264 620 264 85 85 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.16959999999983 AuxInfo=1/0/N:18,21,23,11,12,13,14,19,15,16,20,17,22,9,8,6,7,10,1,2,4,5,3/E:(4,5)(6,7)(21,22)/CRV:2.3,3.3,8.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1,21.1,22.1/rA:40O1O1OO1O1NNNN2NCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6;s6;s7s11;s7s12;s6;s1s7;s2s8s15;s16;s9;s3s19;s20;s3s10;s21s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s8;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.615767 0.000000 12.450488 6.397944 0.000000 15.550330 9.484408 3.583862 0.000000 15.052776 9.112043 2.715355 2.303619 0.000000 4.918074 2.880687 8.397727 11.797261 11.008434 0.000000 2.329243 5.077063 11.004488 14.293590 13.630394 2.839758 0.000000 8.116692 2.351342 4.717892 8.169208 7.335806 3.693581 6.400693 0.000000 9.018771 2.812740 3.626482 6.927329 6.327517 4.881478 7.468926 1.371010 0.000000 14.693540 8.640099 2.427052 1.300429 1.293524 10.792474 13.351596 7.124566 5.959362 0.000000 4.031070 3.230491 8.623162 11.926668 11.215667 1.487088 2.490274 4.155287 5.196090 10.961009 0.000000 4.799897 4.188572 9.651904 13.097682 12.220484 1.469277 2.479080 4.941422 6.186366 12.063894 2.509731 0.000000 2.796420 4.689766 10.118982 13.424735 12.676253 2.496078 1.477473 5.658283 6.732237 12.453087 1.542058 2.690673 0.000000 3.697140 4.838062 10.805365 14.151682 13.437841 2.461245 1.483049 6.103068 7.233142 13.184608 2.932460 1.542111 2.526291 0.000000 6.311736 2.488732 7.154172 10.623236 9.721873 1.445755 4.279184 2.456293 3.753788 9.570346 2.492847 2.500903 3.758997 3.787699 0.000000 1.271695 6.061496 12.117229 15.301923 14.760673 4.160347 1.394449 7.604956 8.578946 14.416319 3.625991 3.814406 2.480304 2.533387 5.602441 0.000000 6.890686 1.247816 6.015334 9.352290 8.682187 2.490255 5.132889 1.421265 2.427202 8.380217 3.059110 3.801820 4.565190 4.807577 1.550832 6.304055 0.000000 2.450928 6.809853 13.082070 16.237391 15.763525 5.021492 2.483176 8.521518 9.477071 15.378659 4.829605 4.414572 3.857273 2.890261 6.441671 1.527337 7.149341 0.000000 10.179388 4.129570 2.414839 5.892901 5.067148 5.986525 8.627444 2.304286 1.321627 4.821888 6.286974 7.243058 7.796379 8.392920 4.749696 9.774096 3.615601 10.719227 0.000000 11.229499 5.061039 1.412362 4.550499 4.097695 7.251452 9.806264 3.631574 2.381708 3.591421 7.470040 8.548862 8.991591 9.614284 6.082653 10.878124 4.808895 11.802156 1.441931 0.000000 11.487004 5.288746 2.302964 4.273059 4.558459 7.823552 10.216196 4.443419 3.075045 3.675362 7.965972 9.163875 9.487595 10.069664 6.798589 11.173263 5.363675 12.032926 2.627281 1.404382 0.000000 13.354046 7.241123 1.398550 2.317572 2.348116 9.486738 12.016694 5.851637 4.619922 1.432692 9.655301 10.781719 11.163036 11.851332 8.305848 13.059811 7.047001 13.995803 3.580564 2.238665 2.261256 0.000000 12.857916 6.717536 2.303295 2.915903 3.688244 9.225885 11.627222 5.762692 4.414587 2.571696 9.347372 10.561809 10.861767 11.492542 8.164776 12.578260 6.762810 13.451841 3.712860 2.280633 1.428812 1.394641 0.000000 4.014814 2.781683 8.464383 11.605233 11.103434 2.129188 2.866419 4.199692 5.009138 10.726364 1.106064 3.265295 2.189193 3.397866 2.994837 3.718787 3.031006 4.856970 6.186905 7.225160 7.534936 9.375954 8.921913 0.000000 4.740242 3.501783 8.069581 11.396314 10.572123 2.149968 3.426368 3.835635 4.871287 10.392345 1.115651 3.236460 2.162321 3.916695 2.601282 4.524323 3.074917 5.829736 5.811662 7.016609 7.625314 9.145648 8.951858 1.791186 0.000000 5.018639 5.018090 10.021253 13.537707 12.499511 2.175326 2.826583 5.387251 6.708353 12.447312 2.911914 1.118796 2.786315 2.187001 2.973579 4.143737 4.436959 4.852283 7.646894 9.015623 9.753165 11.222777 11.120094 3.880200 3.363656 0.000000 5.740566 4.341372 9.632341 13.065255 12.175933 2.106704 3.417017 5.003591 6.226102 12.030224 3.437146 1.105855 3.784746 2.157385 2.656028 4.656071 3.925760 4.984096 7.252939 8.549651 9.174393 10.761643 10.557427 4.070891 4.121360 1.786737 0.000000 3.415996 5.367653 10.377901 13.772401 12.850558 2.874054 2.128806 5.944349 7.120226 12.736903 2.188693 2.788716 1.108488 2.918020 3.958342 3.132588 5.004636 4.441122 8.074011 9.346767 9.980658 11.503556 11.328774 3.094562 2.418117 2.427522 3.873222 0.000000 2.277497 5.200720 10.499999 13.688603 13.030929 3.443459 2.085670 6.256453 7.207353 12.764594 2.190980 3.778118 1.102562 3.422726 4.633676 2.495150 5.214142 4.011665 8.259162 9.368499 9.781525 11.478622 11.126012 2.452173 2.585384 3.868456 4.861493 1.784297 0.000000 4.051052 4.512094 10.714111 13.950877 13.388993 2.746293 2.135014 6.094978 7.099785 13.046313 3.325967 2.163717 3.232707 1.107671 3.968811 2.861963 4.719395 2.875894 8.326586 9.458841 9.786019 11.678201 11.213521 3.473878 4.401148 3.085052 2.416535 3.850630 4.005724 0.000000 4.059798 5.881183 11.747947 15.133998 14.351878 3.415613 2.143511 7.033107 8.208653 14.142642 3.937927 2.176218 3.293803 1.108831 4.638518 2.855887 5.784109 2.829045 9.333778 10.588602 11.086339 12.826819 12.505470 4.479514 4.844648 2.451615 2.519804 3.427885 4.141743 1.795302 0.000000 6.973707 3.014408 7.389884 10.850478 9.906100 2.090737 4.785415 2.880683 4.121405 9.787772 3.430205 2.602090 4.529805 3.960701 1.108924 6.114262 2.152620 6.744522 5.041840 6.365739 7.106291 8.551332 8.445871 3.921972 3.662773 3.101511 2.279167 4.665192 5.495702 4.046623 4.651893 0.000000 6.721756 3.309844 6.955717 10.501614 9.398993 2.160288 4.771717 2.510242 3.871155 9.379069 2.833538 3.038905 3.984404 4.435841 1.126926 6.125462 2.181853 7.102935 4.629431 6.038287 6.931928 8.199182 8.228576 3.527678 2.513004 3.112593 3.302188 3.918915 4.814280 4.827090 5.197890 1.789658 0.000000 2.538617 7.630656 13.907523 16.985467 16.591320 6.005442 3.381668 9.425962 10.322958 16.165668 5.655144 5.484207 4.615979 3.974011 7.433366 2.138123 8.053928 1.099419 11.576386 12.609470 12.770695 14.774560 14.176616 5.576417 6.614471 5.890512 6.079763 5.214658 4.541115 3.919350 3.900221 7.789191 8.082799 0.000000 3.166307 7.360117 13.556544 16.807796 16.217482 5.274655 2.821457 8.902641 9.952004 15.899109 5.276294 4.378274 4.227084 2.896491 6.661409 2.190550 7.558658 1.106109 11.160417 12.314532 12.636364 14.535140 14.063047 5.500011 6.242424 4.656315 4.843958 4.573307 4.546502 3.072704 2.412651 6.841401 7.264151 1.793509 0.000000 3.197457 6.300596 12.669959 15.756116 15.373798 4.835162 2.790534 8.166732 9.049680 14.935382 4.838942 4.312116 4.190040 2.812757 6.181772 2.193187 6.757416 1.105461 10.326134 11.355187 11.512502 13.534077 12.930357 4.727562 5.918800 4.970966 4.710055 4.905672 4.459525 2.377318 2.903295 6.394145 6.982508 1.795180 1.785731 0.000000 8.441973 3.248938 4.813862 8.376122 7.265768 3.893486 6.642023 1.033598 2.099055 7.238293 4.412170 4.993453 5.815962 6.312624 2.535615 7.922669 2.116937 8.883542 2.532688 3.970891 5.012591 6.082817 6.220953 4.689448 3.942096 5.238396 5.040511 5.908793 6.473396 6.456785 7.157450 2.870127 2.167259 9.825906 9.165827 8.613965 0.000000 10.522074 4.788921 2.558199 6.139256 4.898439 6.186551 8.885894 2.605178 2.152182 4.942241 6.537531 7.346571 7.986030 8.621538 4.860463 10.104584 4.024512 11.091886 1.105888 2.172190 3.534041 3.920041 4.394035 6.614463 5.954092 7.602179 7.342453 8.113739 8.500844 8.674628 9.498748 5.096980 4.509494 11.988888 11.449847 10.768178 2.368470 0.000000 10.846629 4.694955 3.345983 5.181541 5.638935 7.407531 9.656495 4.348796 3.015746 4.709795 7.516214 8.757596 9.020586 9.531691 6.521723 10.534012 5.006500 11.333511 3.043885 2.213635 1.087251 3.320623 2.265638 6.968082 7.296867 9.439415 8.785854 9.614743 9.280862 9.163874 10.568789 6.858585 6.811043 12.029917 11.987110 10.768593 5.100414 4.096197 0.000000 13.503142 7.435682 3.344767 2.817476 4.227608 10.059661 12.368353 6.707830 5.341499 2.968519 10.140881 11.407087 11.642890 12.259862 9.062920 13.252937 7.611775 14.090193 4.753210 3.339493 2.267646 2.209466 1.086740 9.632780 9.790368 12.015691 11.404498 12.169741 11.857835 11.919318 13.288053 9.348693 9.190577 14.769981 14.748291 13.532761 7.232036 5.474830 2.768810 0.000000 C13H17N5O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.16959999999983 AuxInfo=1/0/N:18,21,23,11,12,13,14,19,15,16,20,17,22,9,8,6,7,10,1,2,4,5,3/E:(4,5)(6,7)(21,22)/CRV:2.3,3.3,8.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1,21.1,22.1/rA:40O1O1OO1O1NNNN2NCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6;s6;s7s11;s7s12;s6;s1s7;s2s8s15;s16;s9;s3s19;s20;s3s10;s21s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s8;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0247553 0.0555093 0.0545951 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= 14878 NPrTT= 76779 LenC2= 10546 LenP2D= 33084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.24D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1153.28986603585 -1153.20060283915 0.089263196691 -1146.65626168152 6.544341157632 -1153.18905558657 -6.532793905043 -1153.64550416579 -0.456448579224 -1153.56361916191 0.081885003884 -1153.63356156492 -0.069942403010 -1153.84372077101 -0.210159206099 -1153.85305921784 -0.009338446821 -1153.87429359017 -0.021234372334 -1153.87657003479 -0.002276444621 -1153.87690350593 -0.000333471135 -1153.87697705857 -0.000073552643 -1153.87699002126 -0.000012962694 -1153.87699692234 -0.000006901073 -1153.87706886432 -0.000071941986 -1153.87705727556 0.000011588763 -1153.87707065875 -0.000013383193 -1153.87707082280 -0.000000164048 -1153.87707098269 -0.000000159887 -1153.87707115689 -0.000000174202 -1153.87707116406 -0.000000007173 -1153.87707116478 -0.000000000719 -1153.87707116492 -0.000000000141 -1153.87707116493 -0.000000000013 -1153.87707116489 0.000000000044 -1153.87707116 26 1.148813649786e+03 -6.202049782204e+03 2.146431267092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354220. IVT= 231850 IEndB= 231850 NGot= 4160749568 MDV= 3548700029 LenX= 3548700029 LenY= 3548629892 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134393. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 2.65D+03 3.96D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.30D+03 1.10D+01. 120 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 3.26D+00 1.82D-01. 120 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 2.59D-03 6.22D-03. 89 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 5.05D-07 9.09D-05. 18 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 5.50D-11 1.61D-06. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.21D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 589 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 481.569 12.944 174.834 22.828 -15.099 133.646 907.579 18.401 395.272 67.738 -66.538 254.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2365.600S 2017-06-19T06:47:41.000+02:00 -18.87877 -18.80250 -18.80067 -18.77082 -18.72431 -14.22026 -14.10139 -14.08514 -14.03230 -14.01347 -10.03472 -10.03345 -10.01555 -9.99524 -9.98751 -9.96846 -9.96197 -9.95326 -9.95258 -9.95119 -9.93877 -9.93760 -9.90091 -1.11499 -1.07002 -1.00172 -0.95834 -0.95536 -0.93940 -0.88085 -0.84389 -0.82218 -0.78733 -0.76948 -0.71971 -0.71657 -0.69117 -0.66856 -0.63295 -0.61221 -0.61004 -0.58774 -0.57773 -0.54298 -0.53688 -0.51896 -0.49876 -0.49216 -0.48504 -0.47805 -0.47505 -0.46639 -0.45072 -0.44519 -0.44247 -0.43601 -0.42670 -0.41691 -0.41045 -0.40655 -0.40523 -0.39406 -0.38644 -0.38224 -0.37122 -0.37059 -0.36112 -0.35460 -0.35160 -0.34425 -0.33926 -0.32882 -0.31790 -0.30329 -0.29784 -0.28572 -0.27480 -0.26690 -0.26003 -0.24124 -0.23448 -0.22826 -0.20346 -0.19590 -0.18004 -0.15025 -0.10899 -0.05127 -0.02746 -0.01789 0.00906 0.01150 0.02241 0.04983 0.05774 0.06146 0.06801 0.07094 0.08579 0.09806 0.09916 0.10249 0.10535 0.10872 0.11164 0.11636 0.12072 0.12684 0.12993 0.13574 0.13772 0.14201 0.14627 0.15042 0.15867 0.17004 0.17852 0.18147 0.19087 0.19305 0.19706 0.20101 0.20605 0.21152 0.22300 0.22518 0.22963 0.24001 0.24782 0.25120 0.25704 0.26113 0.26535 0.26839 0.27295 0.28226 0.29569 0.29920 0.30162 0.30703 0.31077 0.32015 0.32050 0.32823 0.33624 0.33657 0.34324 0.35365 0.36276 0.36527 0.37982 0.38112 0.38661 0.39703 0.40027 0.40709 0.40981 0.42002 0.43527 0.43952 0.44854 0.45823 0.46816 0.47113 0.49321 0.49673 0.50550 0.50854 0.52381 0.52871 0.53591 0.54921 0.55733 0.55815 0.57304 0.58430 0.60676 0.62167 0.63447 0.64354 0.65381 0.66504 0.67857 0.69712 0.71383 0.71963 0.72898 0.73432 0.75604 0.75718 0.76915 0.77707 0.78084 0.79248 0.81366 0.81835 0.82831 0.83115 0.84046 0.86308 0.86725 0.88634 0.89311 0.89547 0.90394 0.93370 0.93605 0.94793 0.95466 0.97303 0.98115 1.00412 1.01100 1.01384 1.04136 1.05313 1.07098 1.08841 1.09805 1.12092 1.13102 1.14862 1.15293 1.16929 1.18043 1.19651 1.22687 1.28571 1.30178 1.32691 1.33196 1.34383 1.35181 1.45684 1.48109 1.55941 1.60544 1.66742 1.68649 1.70220 1.73096 22.25785 22.38026 22.38580 22.41385 22.48860 22.51273 22.55483 22.56166 22.59321 22.60494 22.62476 22.63632 22.67877 31.32870 31.37759 31.48598 31.48739 31.51116 41.44733 41.47091 41.52700 41.54430 41.55619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N N N N 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 -0.294195 -0.173859 -0.223013 -0.215146 -0.200050 -0.074321 -0.122861 -0.383474 0.092538 0.050431 -0.333320 -0.412315 -0.422452 -0.320107 -0.492015 0.232270 0.263371 -0.760812 -0.369904 0.382286 -0.308086 0.275258 -0.299163 0.261857 0.188061 0.195547 0.230662 0.216064 0.285998 0.234021 0.210040 0.250097 0.189422 0.266427 0.226049 0.230905 0.287831 0.242995 0.296814 0.296151 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N N N N N C C C C C C C C C C C C C -0.294195 -0.173859 -0.223013 -0.215146 -0.200050 -0.074321 -0.122861 -0.095644 0.092538 0.050431 0.116599 0.013894 0.079609 0.123955 -0.052496 0.232270 0.263371 -0.037431 -0.126909 0.382286 -0.011272 0.275258 -0.003013 0.00000 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