Gaussian 09 GINC-KIMIK2029 CBGUSER 000225590 EM64L-G09RevD.01 9-Dec-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 270.24169999999987 0 1 AuxInfo=1/0/N:20,19,17,18,5,12,13,7,15,16,10,11,6,14,8,9,4,2,3,1/E:(3,4)(6,7)(9,10)(11,12)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1,19.1/rA:39SO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s7;s1;s9;s9;s8;s8;;s10s14;s11s14;s12;s13;s17s18;s14;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1817.inp" -scrdir="/scratch/" chk=000225590.chk nprocshared=4 mem=7GB #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 000225590 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 20 20 20 2 3 4 9 6 27 6 7 21 22 23 24 8 25 26 12 13 10 11 15 28 16 29 17 30 18 31 15 16 20 32 33 19 34 19 35 36 37 38 39 1.4503 1.4549 1.7262 1.7221 1.4861 1.0285 1.5369 1.5347 1.1098 1.1077 1.116 1.1176 1.5044 1.1105 1.115 1.4035 1.4041 1.4002 1.3991 1.3939 1.0975 1.3951 1.0949 1.3973 1.0887 1.397 1.0877 1.4067 1.4058 1.4916 1.0883 1.0883 1.3984 1.0885 1.3987 1.0884 1.0871 1.0992 1.1016 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 6 6 6 7 7 21 4 4 4 5 5 23 5 5 5 8 8 25 7 7 12 1 1 10 9 9 15 9 9 16 8 8 17 8 8 18 15 15 16 10 10 14 11 11 14 12 12 19 13 13 19 17 17 18 14 14 14 37 37 38 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 4 9 4 9 9 6 27 27 7 21 22 21 22 22 5 23 24 23 24 24 8 25 26 25 26 26 12 13 13 10 11 11 15 28 28 16 29 29 17 30 30 18 31 31 16 20 20 14 32 32 14 33 33 19 34 34 19 35 35 18 36 36 37 38 39 38 39 39 119.4638 106.8363 110.6824 106.9476 108.8152 102.6996 116.7642 116.273 110.967 113.3095 108.6519 110.5295 109.3212 109.503 105.1981 114.4217 106.9114 109.5197 109.1919 110.4359 105.9614 110.6073 110.3808 110.4454 110.3529 110.3048 104.6 120.2717 120.263 119.4646 119.8533 120.2964 119.8449 120.2556 119.8775 119.8658 120.2138 120.1784 119.6071 120.1487 119.9024 119.9474 120.1545 119.9191 119.9259 119.5443 120.2164 120.236 120.0557 119.8836 120.0604 120.0844 119.8492 120.0661 120.2528 119.804 119.943 120.2414 119.8373 119.9212 119.7379 120.1368 120.1251 112.5472 110.6736 112.5612 106.9364 106.8393 106.9389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 9 9 2 2 3 3 4 4 1 1 1 27 27 27 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 25 25 26 26 7 7 13 13 7 7 12 12 1 1 11 11 1 1 10 10 9 9 28 28 9 9 29 29 8 8 30 30 8 8 31 31 16 16 20 20 15 15 20 20 15 15 15 16 16 16 12 12 34 34 13 13 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 19 19 6 27 6 27 6 27 10 11 10 11 10 11 5 23 24 5 23 24 4 23 24 4 23 24 4 23 24 8 25 26 8 25 26 8 25 26 12 13 12 13 12 13 17 30 17 30 18 31 18 31 15 28 15 28 16 29 16 29 14 32 14 32 14 33 14 33 19 34 19 34 19 35 19 35 10 32 10 32 11 33 11 33 37 38 39 37 38 39 18 36 18 36 17 36 17 36 29.8653 163.9648 -99.144 34.9555 146.3816 -79.5189 -136.9937 42.1606 -3.8314 175.3229 109.2761 -71.5695 91.6657 -147.3093 -32.9329 -44.7352 76.2897 -169.3339 -72.714 167.5285 51.3974 165.5722 45.8147 -70.3164 50.6206 -69.137 174.732 -173.0227 -50.6048 64.5764 -51.6843 70.7335 -174.0853 63.0803 -174.5019 -59.3207 -96.98 82.7219 140.5859 -39.7122 25.5031 -154.7949 179.6812 -0.7597 -0.0231 179.536 -179.6721 0.5956 0.0322 -179.7 179.5337 -0.1076 0.3755 -179.2658 -179.5553 0.1566 -0.4008 179.3111 -0.2154 -179.9923 179.4259 -0.351 0.2664 -179.9331 -179.4471 0.3534 -0.0489 179.8109 -179.6078 0.252 0.0307 -179.8452 179.7629 -0.113 0.0794 179.8559 179.4208 -0.8027 -0.1049 -179.9049 -179.4461 0.7538 150.5208 -89.889 29.7137 -30.1424 89.4478 -150.9495 0.1115 179.928 -179.748 0.0684 -0.1024 -179.9189 179.7733 -0.0432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 234 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 10804 LenP2D= 33555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.23D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00304 0.00357 0.00526 0.00717 0.00873 0.01094 0.01518 0.01552 0.01590 0.01842 0.02031 0.02051 0.02074 0.02079 0.02087 0.02089 0.02105 0.02109 0.02113 0.02116 0.02117 0.02120 0.02126 0.02132 0.02232 0.03410 0.04236 0.04571 0.04742 0.05138 0.05559 0.07161 0.07312 0.08691 0.09245 0.09396 0.09699 0.10481 0.11019 0.12427 0.12594 0.12830 0.13180 0.13515 0.15841 0.15947 0.15986 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16004 0.16007 0.16064 0.16734 0.18843 0.21858 0.22000 0.22003 0.22013 0.22373 0.22828 0.23282 0.23623 0.24355 0.24984 0.24999 0.25033 0.25955 0.28393 0.29067 0.31659 0.31969 0.32010 0.32546 0.32564 0.32698 0.32867 0.32875 0.33472 0.33706 0.33771 0.33958 0.34079 0.34288 0.34974 0.34991 0.35002 0.35008 0.35053 0.35117 0.35498 0.38409 0.41331 0.41606 0.41632 0.41820 0.42831 0.45011 0.45176 0.45226 0.45789 0.45851 0.45911 0.46307 0.48054 0.51431 0.93026 RFO step: Lambda=-1.37441778D-07. 1 2 3 0.00246879 0.00000238 0.00000000 0.00000154 0.00000009 0.00000009 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 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 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 3.08183 3.09316 3.57461 3.55393 2.82010 1.96553 2.92095 2.93834 2.09494 2.09758 2.09361 2.09360 2.87704 2.09189 2.09139 2.68098 2.68319 2.65093 2.65239 2.66994 2.06881 2.66730 2.06802 2.67207 2.07332 2.66969 2.07458 2.68256 2.68588 2.86779 2.07096 2.07113 2.67194 2.07153 2.67367 2.07163 2.07105 2.08605 2.09243 2.08536 2.12950 1.84526 1.89216 1.91623 1.86938 1.78058 1.98323 1.80898 1.96609 2.00180 1.88231 1.91344 1.89833 1.91138 1.85026 2.03024 1.83417 1.86628 1.92186 1.93238 1.87021 1.94643 1.89306 1.91888 1.92890 1.91405 1.86050 2.10973 2.10791 2.06512 2.05761 2.06864 2.15650 2.05349 2.10051 2.12874 2.05293 2.10632 2.12367 2.11074 2.08027 2.09211 2.11166 2.08243 2.08903 2.07207 2.10694 2.10414 2.11528 2.08158 2.08631 2.11596 2.08164 2.08558 2.09710 2.09213 2.09392 2.09634 2.09307 2.09376 2.08539 2.09917 2.09860 1.94731 1.93314 1.94804 1.87148 1.88722 1.87322 0.47998 2.61975 -1.84761 0.29216 2.45734 -1.68608 -2.58886 0.52215 -0.26069 2.85032 1.75211 -1.42007 1.53996 -2.61289 -0.62904 -0.51065 1.61968 -2.67966 -1.24919 2.95051 0.88549 2.91627 0.83278 -1.23223 0.90923 -1.17426 3.04391 -3.12022 -0.99212 1.03599 -1.01128 1.11681 -3.13827 1.00345 3.13155 -1.12353 -1.72870 1.38108 2.44723 -0.72617 0.40107 -2.77233 3.10563 -0.04841 -0.00491 3.12423 -3.10688 0.04645 0.00369 -3.12616 3.12031 0.01021 0.01097 -3.09913 -3.11948 -0.00263 -0.01033 3.10653 0.00163 -3.13426 3.11119 -0.02470 -0.00293 3.13517 -3.11952 0.01858 0.00160 3.13582 -3.12745 0.00676 0.00083 -3.13470 3.13064 -0.00490 -0.01401 3.12186 3.11896 -0.02835 0.01469 -3.12340 -3.11829 0.02680 2.57659 -1.62316 0.46295 -0.57378 1.50966 -2.68743 0.00301 3.13712 -3.13120 0.00291 -0.00421 -3.13832 3.13132 -0.00278 0.00001 0.00018 -0.00004 -0.00017 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 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 0.00000 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 0.00004 0.00019 -0.00053 -0.00079 0.00034 -0.00002 -0.00009 0.00002 0.00003 -0.00002 -0.00005 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00008 0.00008 -0.00008 0.00001 -0.00008 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00005 0.00008 -0.00028 -0.00018 0.00006 0.00031 0.00006 0.00035 -0.00007 0.00009 0.00004 0.00002 -0.00007 -0.00003 -0.00006 -0.00022 -0.00014 -0.00019 0.00017 0.00011 0.00029 -0.00005 -0.00001 0.00009 0.00002 0.00004 -0.00009 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0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00014 0.00031 0.00020 0.00037 0.00017 0.00034 -0.00040 -0.00041 -0.00045 -0.00045 -0.00036 -0.00036 -0.00031 -0.00039 -0.00037 -0.00038 -0.00046 -0.00045 -0.00058 -0.00061 -0.00035 -0.00043 -0.00046 -0.00020 -0.00052 -0.00055 -0.00029 -0.00013 -0.00011 -0.00016 -0.00028 -0.00026 -0.00031 -0.00017 -0.00015 -0.00021 -0.00038 -0.00027 -0.00042 -0.00031 -0.00040 -0.00029 0.00009 0.00012 -0.00001 0.00001 -0.00006 -0.00008 0.00004 0.00003 -0.00012 0.00009 -0.00011 0.00010 0.00014 -0.00005 0.00013 -0.00006 0.00005 0.00016 -0.00016 -0.00005 -0.00010 -0.00019 0.00010 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00005 -0.00002 -0.00004 -0.00001 -0.00002 -0.00013 0.00012 0.00001 0.00004 0.00014 -0.00010 0.00000 -0.00034 -0.00034 -0.00032 -0.00019 -0.00020 -0.00018 0.00000 0.00006 -0.00005 0.00001 0.00003 -0.00003 0.00000 -0.00005 0.00013 0.00039 -0.00079 -0.00103 0.00019 -0.00009 -0.00011 0.00003 0.00000 0.00000 -0.00005 0.00000 -0.00005 0.00002 0.00002 -0.00002 0.00002 0.00008 0.00010 -0.00007 0.00001 -0.00008 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00025 -0.00011 0.00004 0.00038 0.00012 0.00029 0.00007 -0.00008 0.00003 0.00008 -0.00010 0.00007 0.00000 -0.00024 -0.00004 0.00004 0.00006 0.00003 0.00017 -0.00004 0.00002 0.00004 0.00002 0.00009 -0.00013 0.00009 -0.00007 -0.00001 0.00034 -0.00008 -0.00026 0.00014 -0.00005 -0.00010 0.00015 -0.00020 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00004 0.00003 -0.00099 -0.00064 -0.00093 -0.00058 -0.00111 -0.00076 -0.00197 -0.00201 -0.00211 -0.00215 -0.00206 -0.00210 0.00005 -0.00005 0.00014 -0.00047 -0.00057 -0.00037 0.00015 0.00032 0.00005 0.00031 0.00048 0.00021 0.00025 0.00042 0.00015 0.00067 0.00068 0.00055 0.00058 0.00060 0.00047 0.00056 0.00057 0.00044 -0.00117 -0.00103 -0.00117 -0.00104 -0.00108 -0.00095 0.00011 0.00013 -0.00002 0.00000 -0.00009 -0.00005 0.00004 0.00008 -0.00010 0.00012 -0.00006 0.00016 0.00013 -0.00004 0.00010 -0.00007 -0.00002 0.00005 -0.00023 -0.00016 -0.00007 -0.00013 0.00010 0.00005 -0.00001 0.00003 -0.00003 0.00001 -0.00003 -0.00003 -0.00007 -0.00007 0.00004 -0.00003 0.00019 0.00012 0.00001 0.00006 -0.00015 -0.00009 -0.00095 -0.00098 -0.00096 -0.00079 -0.00083 -0.00081 0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 3.08196 3.09355 3.57382 3.55290 2.82029 1.96544 2.92085 2.93837 2.09494 2.09758 2.09356 2.09360 2.87699 2.09192 2.09142 2.68096 2.68321 2.65100 2.65248 2.66987 2.06882 2.66722 2.06804 2.67206 2.07332 2.66966 2.07458 2.68257 2.68586 2.86777 2.07096 2.07113 2.67194 2.07152 2.67367 2.07163 2.07104 2.08604 2.09242 2.08534 2.12951 1.84527 1.89191 1.91611 1.86942 1.78095 1.98335 1.80927 1.96616 2.00172 1.88235 1.91352 1.89823 1.91145 1.85026 2.02999 1.83413 1.86632 1.92192 1.93242 1.87038 1.94639 1.89307 1.91892 1.92892 1.91414 1.86036 2.10981 2.10784 2.06511 2.05795 2.06856 2.15624 2.05363 2.10047 2.12864 2.05308 2.10612 2.12370 2.11075 2.08027 2.09210 2.11167 2.08244 2.08902 2.07202 2.10697 2.10416 2.11530 2.08156 2.08632 2.11597 2.08162 2.08560 2.09710 2.09214 2.09393 2.09635 2.09306 2.09376 2.08539 2.09918 2.09860 1.94727 1.93313 1.94802 1.87149 1.88727 1.87324 0.47899 2.61911 -1.84854 0.29158 2.45622 -1.68684 -2.59083 0.52013 -0.26280 2.84817 1.75006 -1.42216 1.54001 -2.61294 -0.62890 -0.51112 1.61911 -2.68003 -1.24904 2.95083 0.88554 2.91658 0.83326 -1.23202 0.90948 -1.17383 3.04406 -3.11955 -0.99144 1.03654 -1.01070 1.11741 -3.13780 1.00401 3.13212 -1.12309 -1.72986 1.38005 2.44606 -0.72722 0.40000 -2.77328 3.10574 -0.04828 -0.00492 3.12424 -3.10697 0.04640 0.00373 -3.12608 3.12022 0.01032 0.01091 -3.09898 -3.11935 -0.00266 -0.01023 3.10646 0.00161 -3.13421 3.11096 -0.02486 -0.00300 3.13504 -3.11942 0.01862 0.00159 3.13585 -3.12749 0.00677 0.00081 -3.13473 3.13057 -0.00497 -0.01398 3.12183 3.11915 -0.02823 0.01470 -3.12333 -3.11844 0.02671 2.57564 -1.62414 0.46198 -0.57458 1.50883 -2.68823 0.00303 3.13716 -3.13122 0.00291 -0.00421 -3.13834 3.13132 -0.00281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000020 0.008888 0.002469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.727113e-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 1 1 1 1 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 20 20 20 2 3 4 9 6 27 6 7 21 22 23 24 8 25 26 12 13 10 11 15 28 16 29 17 30 18 31 15 16 20 32 33 19 34 19 35 36 37 38 39 1.6308 1.6368 1.8916 1.8807 1.4923 1.0401 1.5457 1.5549 1.1086 1.11 1.1079 1.1079 1.5225 1.107 1.1067 1.4187 1.4199 1.4028 1.4036 1.4129 1.0948 1.4115 1.0944 1.414 1.0972 1.4127 1.0978 1.4196 1.4213 1.5176 1.0959 1.096 1.4139 1.0962 1.4148 1.0963 1.096 1.1039 1.1073 1.1035 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 6 6 6 7 7 21 4 4 4 5 5 23 5 5 5 8 8 25 7 7 12 1 1 10 9 9 15 9 9 16 8 8 17 8 8 18 15 15 16 10 10 14 11 11 14 12 12 19 13 13 19 17 17 18 14 14 14 37 37 38 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 4 9 4 9 9 6 27 27 7 21 22 21 22 22 5 23 24 23 24 24 8 25 26 25 26 26 12 13 13 10 11 11 15 28 28 16 29 29 17 30 30 18 31 31 16 20 20 14 32 32 14 33 33 19 34 34 19 35 35 18 36 36 37 38 39 38 39 39 122.0112 105.7257 108.413 109.7916 107.1076 102.0196 113.6309 103.6469 112.6487 114.6947 107.8486 109.6319 108.7665 109.5141 106.0123 116.3239 105.0902 106.9299 110.1146 110.7173 107.1549 111.5224 108.4641 109.9435 110.5179 109.6668 106.5985 120.8785 120.7745 118.3228 117.8926 118.5241 123.5583 117.6563 120.3506 121.9676 117.6241 120.6832 121.677 120.9363 119.1908 119.8691 120.9894 119.3145 119.6927 118.721 120.719 120.5582 121.1967 119.2656 119.5369 121.2357 119.269 119.495 120.1552 119.8704 119.9731 120.1117 119.9239 119.9635 119.4838 120.2738 120.241 111.5729 110.7608 111.6143 107.228 108.1299 107.3274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 9 9 2 2 3 3 4 4 1 1 1 27 27 27 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 25 25 26 26 7 7 13 13 7 7 12 12 1 1 11 11 1 1 10 10 9 9 28 28 9 9 29 29 8 8 30 30 8 8 31 31 16 16 20 20 15 15 20 20 15 15 15 16 16 16 12 12 34 34 13 13 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 19 6 27 6 27 6 27 10 11 10 11 10 11 5 23 24 5 23 24 4 23 24 4 23 24 4 23 24 8 25 26 8 25 26 8 25 26 12 13 12 13 12 13 17 30 17 30 18 31 18 31 15 28 15 28 16 29 16 29 14 32 14 32 14 33 14 33 19 34 19 34 19 35 19 35 10 32 10 32 11 33 11 33 37 38 39 37 38 39 18 36 18 36 17 36 17 27.5009 150.1006 -105.8603 16.7394 140.7951 -96.6052 -148.3306 29.9169 -14.9362 163.3113 100.3886 -81.364 88.2334 -149.7076 -36.0416 -29.258 92.801 -153.533 -71.5734 169.0518 50.735 167.0899 47.715 -70.6018 52.0949 -67.28 174.4033 -178.7753 -56.8444 59.3576 -57.9423 63.9886 -179.8094 57.4936 179.4245 -64.3735 -99.047 79.1301 140.2161 -41.6068 22.9798 -158.8431 177.9397 -2.7739 -0.2811 179.0053 -178.0112 2.6616 0.2116 -179.1157 178.7808 0.5848 0.6286 -177.5673 -178.7329 -0.1504 -0.5917 177.9908 0.0933 -179.5799 178.2582 -1.415 -0.1678 179.6319 -178.7354 1.0643 0.0918 179.6691 -179.1898 0.3874 0.0477 -179.6053 179.3725 -0.2806 -0.8029 178.8694 178.7031 -1.6245 0.8418 -178.9575 -178.6651 1.5356 147.6277 -93.0001 26.5248 -32.8753 86.4969 -153.9782 0.1725 179.7435 -179.4044 0.1666 -0.2413 -179.8124 179.4116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.50576 0.23254 0.48917 0.19364 0.50740 0.20671 0.51109 0.22180 0.51971 0.23639 0.52066 0.24069 0.51766 0.23263 0.51765 0.23353 0.52029 0.25430 0.52040 0.25455 0.52034 0.25032 0.51121 0.25606 0.50759 0.24879 0.51121 0.25565 4.1732 2.2365 3.1387 5.6806 -94.4851 -122.9613 -129.8679 -0.5914 4.7786 -6.0219 21.2863 -7.1899 -14.0964 -0.5914 4.7786 -6.0219 147.2687 -66.4158 31.1874 7.8564 -13.8041 16.0365 -10.3647 -29.0614 6.9740 7.1975 -10541.3143 -969.0780 -588.1007 -235.9996 166.8452 -392.4628 81.7213 31.9594 123.7429 -2120.7574 -2161.2399 -239.3232 -149.0842 -31.6453 -127.9801 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 0 270.24169999999987 AuxInfo=1/0/N:20,19,17,18,5,12,13,7,15,16,10,11,6,14,8,9,4,2,3,1/E:(3,4)(6,7)(9,10)(11,12)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1,19.1/rA:39SO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s7;s1;s9;s9;s8;s8;;s10s14;s11s14;s12;s13;s17s18;s14;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630837 0.000000 1.636831 2.858124 0.000000 1.891603 2.812473 2.890355 0.000000 3.659876 3.855820 4.084830 2.581093 0.000000 2.840475 3.020189 3.828615 1.492333 1.545701 0.000000 3.548130 3.571046 3.554000 3.279205 1.554904 2.610580 0.000000 4.969871 5.026978 4.655346 4.654672 2.544125 3.945681 1.522464 0.000000 1.880657 2.852023 2.833225 2.932011 5.293659 4.177662 5.402439 6.820225 0.000000 2.823673 4.063493 3.057324 3.791734 6.146526 5.198819 6.186860 7.477497 1.402810 0.000000 2.833362 3.163505 4.106051 3.595916 5.931461 4.593530 6.187914 7.680858 1.403583 2.472802 0.000000 5.492452 5.869785 4.778077 5.244282 3.476630 4.851264 2.558845 1.418714 7.253871 7.665353 8.294243 0.000000 6.090110 5.863969 5.957015 5.692162 3.296067 4.700061 2.558532 1.419881 7.952890 8.729611 8.674547 2.437259 0.000000 4.679903 5.417091 5.384717 5.418630 7.945125 6.690824 8.189213 9.599623 2.799450 2.467609 2.468396 9.958241 10.741646 0.000000 4.137941 5.201776 4.455642 4.973198 7.440742 6.376752 7.568020 8.879472 2.409156 1.412873 2.835710 9.065847 10.118987 1.419551 0.000000 4.143031 4.540335 5.221531 4.826226 7.264981 5.898384 7.567502 9.048072 2.408210 2.834694 1.411476 9.596132 10.070700 1.421305 2.444247 0.000000 6.903691 7.238565 6.125235 6.612737 4.684131 6.143591 3.861752 2.464693 8.656984 9.020328 9.708121 1.414000 2.819524 11.343690 10.413573 11.006677 0.000000 7.388319 7.232720 7.084752 6.973644 4.551239 6.024202 3.860994 2.465259 9.251089 9.941885 10.034811 2.820619 1.412737 12.038002 11.343595 11.422830 2.443399 0.000000 7.743710 7.837208 7.161507 7.373900 5.129131 6.647732 4.375636 2.853625 9.567627 10.076004 10.503516 2.450974 2.450138 12.316535 11.481262 11.852617 1.413932 1.414847 0.000000 6.197394 6.887113 6.851650 6.860297 9.411903 8.124230 9.700880 11.108555 4.316842 3.857501 3.856431 11.441564 12.253359 1.517567 2.553242 2.552711 12.818462 13.548827 13.813186 0.000000 4.618969 4.550268 5.149765 3.484642 1.108594 2.160692 2.180783 2.762413 6.217996 7.157555 6.705008 3.876322 3.013500 8.823200 8.417579 8.039654 4.873847 4.218467 5.018473 10.271089 0.000000 4.089546 4.645838 4.260763 2.796849 1.109991 2.184983 2.191544 2.771154 5.595335 6.246404 6.366117 3.289261 3.656362 8.148080 7.524495 7.621976 4.417804 4.698391 5.019210 9.581359 1.771985 0.000000 3.714198 3.900217 4.791753 2.077339 2.189622 1.107891 3.549818 4.725337 4.730364 5.743451 4.949793 5.624166 5.326077 6.971988 6.787005 6.137056 6.830732 6.586644 7.252906 8.318701 2.419824 2.573605 0.000000 2.788820 2.359490 4.003285 2.101756 2.197315 1.107885 2.812523 4.232805 4.125546 5.330395 4.324256 5.310712 4.834352 6.638277 6.472244 5.681001 6.606332 6.228208 7.001005 8.074593 2.578289 3.108355 1.782946 0.000000 3.594057 3.112509 3.856430 3.629171 2.175641 2.823243 1.106983 2.173645 5.437752 6.382998 6.048639 3.385221 2.761389 8.214746 7.728722 7.456717 4.580684 4.138999 4.886458 9.725318 2.520891 3.094432 3.776802 2.574626 0.000000 2.881113 3.245790 2.531250 2.995376 2.194648 2.865683 1.106717 2.162603 4.717876 5.343202 5.679696 2.666932 3.437672 7.492721 6.749241 7.014214 4.069739 4.612303 4.868669 9.002573 3.099652 2.557350 3.906166 3.122352 1.774874 0.000000 2.363981 3.590008 2.766758 1.040113 2.677305 2.122341 3.334661 4.506209 3.350652 3.856341 4.260295 4.830102 5.672941 5.737762 5.071905 5.380978 6.158151 6.840521 7.051913 7.149256 3.679739 2.487712 2.631351 2.962190 3.960542 2.906267 0.000000 2.925160 4.351768 2.560080 3.893965 6.007871 5.308919 5.911570 7.060402 2.172185 1.094768 3.454222 7.063180 8.387368 3.468758 2.198309 3.928772 8.364698 9.511223 9.506041 4.749822 7.080095 5.986252 5.949530 5.567768 6.239427 4.960844 3.702516 0.000000 2.947196 2.750130 4.448975 3.554431 5.618494 4.218427 5.918578 7.438865 2.176069 3.456168 1.094351 8.221380 8.291504 3.467426 3.929633 2.193663 9.626958 9.686058 10.291456 4.744898 6.256703 6.205827 4.527258 3.737658 5.630249 5.584184 4.413164 4.343387 0.000000 4.997544 5.638779 4.058485 4.862464 3.617502 4.789263 2.757862 2.175961 6.641835 6.890632 7.791757 1.097152 3.431795 9.257610 8.272161 9.026859 2.179075 3.917697 3.443628 10.712837 4.279566 3.288409 5.608514 5.332006 3.680547 2.429487 4.309155 6.197764 7.855967 0.000000 6.109120 5.630043 6.247081 5.690118 3.303834 4.513906 2.759251 2.178905 7.941333 8.864153 8.498700 3.433078 1.097819 10.705467 10.219142 9.906127 3.917285 2.176587 3.442550 12.208482 2.780963 3.918757 5.064594 4.454082 2.594762 3.780619 5.860114 8.652415 7.987709 4.339773 0.000000 4.994022 6.158890 5.029934 5.799985 8.216579 7.250708 8.302137 9.530467 3.404753 2.170506 3.931570 9.575020 10.825826 2.179450 1.095907 3.438557 10.874010 11.991870 12.018419 2.757660 9.231509 8.197636 7.666161 7.428555 8.542586 7.415818 5.745036 2.528483 5.025383 8.702036 11.008570 0.000000 5.002514 5.146855 6.203945 5.575415 7.932828 6.491712 8.302385 9.809432 3.404215 3.930653 2.169363 10.454470 10.746642 2.180648 3.438085 1.095997 11.868222 12.126008 12.644181 2.755317 8.612628 8.356822 6.621339 6.172442 8.102647 7.841868 6.225276 5.024593 2.522180 9.947590 10.488780 4.345282 0.000000 7.482360 7.975510 6.520571 7.237565 5.525299 6.935200 4.735885 3.454008 9.147989 9.357258 10.287155 2.178307 3.915698 11.747969 10.722174 11.532260 1.096206 3.438350 2.179351 13.189840 5.809989 5.118486 7.619258 7.468654 5.516185 4.759665 6.664132 8.602889 10.304381 2.506367 5.013437 11.082125 12.445412 0.000000 8.265201 7.966537 8.066662 7.817345 5.324421 6.746721 4.735153 3.454992 10.130158 10.892749 10.830917 3.916845 2.177790 12.919143 12.286962 12.231447 3.438190 1.096259 2.180116 14.430567 4.812405 5.545453 7.227226 6.866880 4.856076 5.571149 7.758492 10.510721 10.402912 5.013891 2.503413 12.972758 12.880349 4.346395 0.000000 8.822434 8.923385 8.184355 8.442457 6.185847 7.715257 5.471563 3.949571 10.637625 11.107280 11.591605 3.445302 3.444231 13.375163 12.509728 12.935459 2.182366 2.182838 1.095950 14.866804 6.022293 6.021812 8.281234 8.080319 5.962987 5.944554 8.085224 10.500101 11.387133 4.350088 4.348253 13.013896 13.735010 2.514097 2.514337 0.000000 6.687379 7.141241 7.468503 7.429126 9.933761 8.587644 10.199240 11.647197 4.838120 4.607933 4.116610 12.076349 12.727933 2.180250 3.416773 2.728186 13.470606 14.058115 14.405673 1.103889 10.738971 10.204733 8.771445 8.408699 10.112488 9.551526 7.838469 5.564624 4.838075 11.402714 12.602988 3.733471 2.531564 13.898229 14.897802 15.474222 0.000000 6.662417 7.436514 7.372733 7.038775 9.616569 8.297063 10.064728 11.466408 4.810454 4.364935 4.330031 11.793201 12.605445 2.172627 3.104485 3.057124 13.161063 13.894514 14.154936 1.107267 10.442831 9.708791 8.356666 8.341100 10.157302 9.413883 7.283419 5.228883 5.172751 11.065963 12.560695 3.233563 3.150381 13.525663 14.773481 15.203804 1.780067 0.000000 6.686351 7.475210 7.104321 7.476622 10.009069 8.812136 10.194068 11.546420 4.839291 4.102737 4.622914 11.767066 12.750443 2.180487 2.705486 3.436862 13.115102 14.005320 14.177905 1.103523 10.927323 10.125566 9.082892 8.803671 10.262036 9.409351 7.659301 4.820814 5.584113 10.970405 12.779412 2.488423 3.764388 13.409314 14.925463 15.209822 1.787303 1.780911 0.000000 1.0869271 0.1044379 0.1001217 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= 228 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 10680 LenP2D= 32980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.61D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 226 226 226 226 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1222.31624274596 -1222.33979550286 -0.023552756896 -1222.75560836422 -0.415812861364 -1222.87783770205 -0.122229337833 -1222.95292580865 -0.075088106594 -1222.95666670937 -0.003740900719 -1222.95701003986 -0.000343330494 -1222.95705277500 -0.000042735142 -1222.95705535239 -0.000002577388 -1222.95705517804 0.000000174352 -1222.95705493502 0.000000243018 -1222.95705546514 -0.000000530119 -1222.95705558095 -0.000000115807 -1222.95705560739 -0.000000026440 -1222.95705560870 -0.000000001310 -1222.95705560875 -0.000000000053 -1222.95705560875 -0.000000000004 -1222.95705561 17 1.219596572998e+03 -6.106248159565e+03 2.043635497726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64186472e+00 8.79926309e-01 1.23486653e+00 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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042460241 0.063929430 0.086123850 -0.030739038 0.058916354 -0.167493435 -0.059369758 -0.163317704 0.050719988 -0.021587683 0.039620306 0.016323234 -0.000746368 0.004972034 -0.001004831 0.001487297 0.017267166 -0.000597954 0.007431234 -0.009948475 -0.004917529 0.010034800 -0.001430471 -0.004699487 0.060947652 0.000807825 0.012550121 -0.013615132 -0.013573246 0.006328118 -0.007452572 0.012970259 -0.008268176 0.002655105 -0.001666809 0.002717535 -0.000351165 0.002734641 -0.001598995 0.006159542 -0.002182634 0.001159638 0.002432446 0.001079997 -0.000707406 -0.000854350 0.000485352 -0.001162094 -0.002285198 -0.007242527 0.008108697 -0.008206173 0.005222266 -0.005099667 -0.008910666 -0.002939816 0.002161491 0.013632339 0.000191001 0.002286585 0.001069999 0.000123361 -0.001394275 0.001068831 -0.000194661 0.001592437 0.000775112 -0.004356176 -0.001567473 0.001879088 -0.003573889 0.007438358 -0.000856721 0.003482850 0.001814595 -0.003426138 0.004606958 0.000663221 0.006989971 -0.006514237 -0.001407395 -0.001091322 0.001637613 -0.001378271 -0.001578800 -0.000130397 -0.000268189 0.004740242 -0.002119997 0.001680152 0.001789073 0.004030423 -0.004680046 0.002261980 -0.003484955 0.001875944 0.002728340 0.003385714 -0.001560221 -0.001251099 -0.003898376 0.003576392 -0.004406494 0.001992930 -0.002633026 -0.005702330 -0.001884759 0.001095733 0.000545715 0.002732802 -0.002277613 0.001363623 0.001768318 0.003556412 -0.000021624 -0.003498471 0.000943584 0.167493435 0.027295345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1223.02964475363 -1223.02971502786 -0.000070274228 -1223.02970536519 0.000009662660 -1223.02971560943 -0.000010244235 -1223.02977673152 -0.000061122090 -1223.02977638376 0.000000347758 -1223.02977679818 -0.000000414418 -1223.02977696188 -0.000000163699 -1223.02977702942 -0.000000067545 -1223.02977703058 -0.000000001154 -1223.02977703066 -0.000000000082 -1223.02977703069 -0.000000000036 -1223.02977703070 -0.000000000004 -1223.02977703 13 1.217724430299e+03 -6.009861566648e+03 1.996924212011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.298455 -18.767445 -18.765257 -14.034263 -9.961792 -9.942990 -9.937693 -9.937021 -9.936666 -9.929767 -9.929646 -9.909821 -9.905845 -9.901661 -9.898799 -9.898272 -9.897442 -9.895758 -9.894858 -9.889272 -7.889635 -5.909521 -5.907868 -5.906695 -0.973589 -0.880283 -0.830981 -0.810241 -0.769023 -0.735918 -0.713177 -0.703749 -0.675552 -0.664745 -0.656861 -0.619443 -0.596079 -0.577434 -0.547480 -0.541364 -0.536697 -0.513078 -0.493049 -0.458222 -0.450495 -0.444536 -0.431671 -0.426573 -0.413182 -0.407557 -0.402652 -0.402080 -0.392189 -0.390831 -0.385132 -0.376855 -0.363874 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105.852878 495.395675 1.217724430299D+03 PT4772.500S Sat Dec 9 18:57:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.072448 -0.553208 -0.574989 -0.556583 -0.401731 -0.409524 -0.563788 0.519071 -0.051818 -0.272643 -0.207586 -0.438522 -0.414083 0.483938 -0.374220 -0.378936 -0.228196 -0.234831 -0.251040 -0.815587 0.223747 0.213194 0.232945 0.259252 0.220413 0.261699 0.317193 0.285897 0.267106 0.243900 0.238647 0.249717 0.248825 0.225419 0.225051 0.229339 0.232727 0.243624 0.233133 0.00000 -9.94299 -9.93769 -9.93702 -9.93667 -9.92977 -9.92965 -9.90982 -9.90585 -9.90166 -9.89880 -9.89827 -9.89744 -9.89576 -9.89486 -9.88927 -7.88963 -5.90952 -5.90787 -5.90669 -0.97359 -0.88028 -0.83098 -0.81024 -0.76902 -0.73592 -0.71318 -0.70375 -0.67555 -0.66475 -0.65686 -0.61944 -0.59608 -0.57743 -0.54748 -0.54136 -0.53670 -0.51308 -0.49305 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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 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0.23054 1.17446 0.81405 0.76306 0.38612 0.90487 0.85126 0.80315 -0.12079 -0.07279 0.04395 1.17440 0.81406 0.75353 0.55013 0.90684 0.87501 0.82698 0.07925 0.16894 0.21877 1.17440 0.81406 0.75371 0.55023 0.91036 0.87071 0.82793 0.08972 0.18202 0.18521 1.17442 0.81415 0.75591 0.51703 0.91288 0.86044 0.82830 -0.02994 0.18941 0.20120 1.17442 0.81415 0.75542 0.52015 0.92732 0.85011 0.82500 0.08955 0.11299 0.16312 1.17442 0.81418 0.75446 0.53174 0.93172 0.84882 0.82272 0.12317 0.10310 0.14044 1.17419 0.81433 0.72354 0.73297 0.86790 0.93562 0.93136 0.13952 0.24459 0.23516 0.51218 0.26769 0.51233 0.27069 0.50980 0.24092 0.50395 0.23107 0.51061 0.26214 0.51043 0.25049 0.49251 0.20728 0.50655 0.20532 0.50810 0.21605 0.51581 0.24520 0.51645 0.25386 0.51442 0.24154 0.51429 0.24246 0.51640 0.26131 0.51653 0.26194 0.51620 0.25844 0.50902 0.25949 0.50556 0.25186 0.50955 0.25981 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 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.900540 -0.535531 -0.543046 -0.460939 -0.409127 -0.426565 -0.551195 0.507324 -0.002131 -0.258286 -0.232006 -0.428076 -0.399130 0.452650 -0.367917 -0.358350 -0.223803 -0.232226 -0.244763 -0.799180 0.220133 0.216983 0.249275 0.264975 0.227247 0.239079 0.300211 0.288133 0.275854 0.238983 0.229695 0.244045 0.243255 0.222292 0.221528 0.225360 0.231497 0.242575 0.230639 0.00000 1.51966979e+00 9.90841528e-01 1.13394815e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8626 2.5185 2.8822 5.4378 -91.8313 -124.3259 -130.0011 -0.5048 3.0352 -7.5799 23.5548 -8.9397 -14.6150 -0.5048 3.0352 -7.5799 155.9970 -57.8557 21.0207 -2.7166 -10.2483 9.4008 -1.9762 -26.5549 3.6740 2.2535 -10870.3740 -999.7893 -598.4400 -209.7629 114.4303 -388.9617 72.9334 -11.1390 107.6056 -2220.9510 -2254.3689 -244.5383 -183.5376 -47.4108 -132.2771 0 -1223.029777 4.796E-9 4.188E-5 17.5124089,-6.6464852,-10.8659237,-0.3752942,2.2566028,-5.6354927 C01 [X(C16H19N1O2S1)] 1.5196698 0.9908415 1.1339481 @ 0.000219331 0.000219348 0.000029395 -0.000008265 0.000011385 -0.000007785 -0.000049207 -0.000173205 0.000033908 -0.000031060 -0.000052256 -0.000007155 -0.000000239 0.000016564 0.000032493 0.000020715 -0.000007328 -0.000006140 -0.000026296 -0.000003186 -0.000002707 0.000023400 -0.000002606 0.000015849 -0.000232454 -0.000041421 -0.000021935 0.000052046 0.000025099 0.000005497 0.000061628 0.000007030 -0.000001978 -0.000008310 0.000001046 -0.000010416 -0.000011899 0.000002676 -0.000000885 0.000000318 0.000006061 0.000004050 -0.000013167 -0.000002108 -0.000003240 -0.000021861 0.000004596 -0.000001843 0.000005798 -0.000006312 -0.000002299 0.000008394 -0.000004169 -0.000000269 0.000001751 -0.000003711 -0.000001955 0.000010028 0.000000024 -0.000001567 -0.000004769 -0.000012419 -0.000002005 -0.000001853 -0.000000121 -0.000001528 -0.000004479 -0.000004835 -0.000001046 -0.000004098 0.000003702 -0.000010821 0.000007675 -0.000006475 -0.000008336 0.000009846 -0.000004164 -0.000005556 0.000016159 0.000023222 -0.000019471 0.000002964 -0.000001445 -0.000001298 -0.000010365 -0.000000057 0.000002060 -0.000000807 -0.000002609 -0.000000511 -0.000001783 -0.000005145 0.000001359 -0.000001202 0.000003257 -0.000000360 -0.000003079 0.000003131 0.000000557 0.000002683 -0.000000510 -0.000003690 0.000002431 -0.000004692 0.000001620 0.000004521 -0.000002682 -0.000001065 -0.000005523 0.000002002 0.000002203 -0.000004617 0.000003849 -0.000003907 -0.000004356 0.000008463 0.000000775 270.24169999999987 AuxInfo=1/0/N:20,19,17,18,5,12,13,7,15,16,10,11,6,14,8,9,4,2,3,1/E:(3,4)(6,7)(9,10)(11,12)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1,19.1/rA:39SO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s7;s1;s9;s9;s8;s8;;s10s14;s11s14;s12;s13;s17s18;s14;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000225590 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H19NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:20,19,17,18,5,12,13,7,15,16,10,11,6,14,8,9,4,2,3,1/E:(3,4)(6,7)(9,10)(11,12)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1,19.1/rA:39SO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s7;s1;s9;s9;s8;s8;;s10s14;s11s14;s12;s13;s17s18;s14;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4297.inp" -scrdir="/scratch/" chk=000225590-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 000225590 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000277 0.000068 0.100055 0.027554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.067858e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.1831514059 246 568 246 77 77 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 39 39 39 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 0 270.24169999999987 AuxInfo=1/0/N:20,19,17,18,5,12,13,7,15,16,10,11,6,14,8,9,4,2,3,1/E:(3,4)(6,7)(9,10)(11,12)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1,19.1/rA:39SO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s7;s1;s9;s9;s8;s8;;s10s14;s11s14;s12;s13;s17s18;s14;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630837 0.000000 1.636832 2.858124 0.000000 1.891603 2.812472 2.890355 0.000000 3.659876 3.855820 4.084830 2.581093 0.000000 2.840475 3.020189 3.828615 1.492333 1.545701 0.000000 3.548130 3.571046 3.554000 3.279205 1.554903 2.610579 0.000000 4.969871 5.026978 4.655346 4.654672 2.544125 3.945681 1.522464 0.000000 1.880657 2.852023 2.833225 2.932011 5.293659 4.177662 5.402439 6.820225 0.000000 2.823673 4.063492 3.057324 3.791734 6.146526 5.198818 6.186860 7.477497 1.402810 0.000000 2.833362 3.163505 4.106051 3.595916 5.931461 4.593529 6.187914 7.680858 1.403583 2.472802 0.000000 5.492452 5.869785 4.778077 5.244283 3.476630 4.851264 2.558845 1.418714 7.253871 7.665354 8.294243 0.000000 6.090110 5.863969 5.957015 5.692163 3.296068 4.700062 2.558533 1.419881 7.952890 8.729611 8.674548 2.437259 0.000000 4.679902 5.417091 5.384717 5.418629 7.945125 6.690823 8.189213 9.599622 2.799449 2.467609 2.468396 9.958241 10.741647 0.000000 4.137941 5.201776 4.455642 4.973198 7.440742 6.376752 7.568020 8.879472 2.409156 1.412873 2.835711 9.065847 10.118987 1.419551 0.000000 4.143031 4.540335 5.221531 4.826226 7.264982 5.898384 7.567502 9.048072 2.408210 2.834694 1.411476 9.596132 10.070701 1.421305 2.444247 0.000000 6.903691 7.238565 6.125235 6.612737 4.684131 6.143591 3.861752 2.464693 8.656985 9.020328 9.708121 1.414000 2.819524 11.343690 10.413573 11.006677 0.000000 7.388319 7.232720 7.084751 6.973644 4.551239 6.024203 3.860994 2.465259 9.251090 9.941886 10.034811 2.820619 1.412737 12.038001 11.343595 11.422830 2.443399 0.000000 7.743710 7.837208 7.161506 7.373900 5.129131 6.647732 4.375636 2.853625 9.567627 10.076004 10.503516 2.450973 2.450137 12.316534 11.481262 11.852617 1.413932 1.414848 0.000000 6.197393 6.887112 6.851650 6.860297 9.411903 8.124229 9.700880 11.108554 4.316841 3.857501 3.856431 11.441564 12.253359 1.517567 2.553243 2.552710 12.818462 13.548827 13.813186 0.000000 4.618969 4.550269 5.149765 3.484643 1.108594 2.160693 2.180782 2.762413 6.217996 7.157556 6.705008 3.876321 3.013500 8.823200 8.417579 8.039655 4.873846 4.218467 5.018472 10.271089 0.000000 4.089546 4.645838 4.260763 2.796849 1.109991 2.184984 2.191543 2.771154 5.595335 6.246404 6.366117 3.289261 3.656363 8.148079 7.524495 7.621977 4.417804 4.698391 5.019210 9.581358 1.771985 0.000000 3.714197 3.900217 4.791753 2.077339 2.189622 1.107891 3.549817 4.725337 4.730364 5.743450 4.949792 5.624166 5.326077 6.971987 6.787005 6.137057 6.830732 6.586644 7.252905 8.318701 2.419824 2.573605 0.000000 2.788819 2.359489 4.003285 2.101756 2.197315 1.107885 2.812522 4.232804 4.125546 5.330394 4.324255 5.310713 4.834353 6.638276 6.472244 5.681001 6.606331 6.228208 7.001005 8.074593 2.578289 3.108355 1.782946 0.000000 3.594057 3.112509 3.856430 3.629172 2.175641 2.823243 1.106983 2.173645 5.437752 6.382998 6.048639 3.385221 2.761389 8.214746 7.728722 7.456717 4.580684 4.138999 4.886458 9.725318 2.520891 3.094433 3.776802 2.574625 0.000000 2.881113 3.245790 2.531250 2.995376 2.194648 2.865683 1.106717 2.162602 4.717876 5.343202 5.679696 2.666933 3.437672 7.492720 6.749241 7.014214 4.069739 4.612303 4.868669 9.002572 3.099651 2.557350 3.906165 3.122351 1.774874 0.000000 2.363980 3.590007 2.766758 1.040113 2.677305 2.122340 3.334660 4.506209 3.350652 3.856342 4.260295 4.830103 5.672942 5.737762 5.071905 5.380978 6.158151 6.840522 7.051913 7.149256 3.679739 2.487712 2.631351 2.962190 3.960543 2.906267 0.000000 2.925160 4.351767 2.560080 3.893965 6.007872 5.308919 5.911569 7.060402 2.172185 1.094768 3.454222 7.063180 8.387368 3.468758 2.198309 3.928771 8.364698 9.511223 9.506041 4.749822 7.080096 5.986252 5.949530 5.567768 6.239427 4.960844 3.702516 0.000000 2.947196 2.750130 4.448976 3.554431 5.618494 4.218426 5.918578 7.438865 2.176069 3.456168 1.094351 8.221380 8.291505 3.467425 3.929633 2.193663 9.626958 9.686058 10.291456 4.744897 6.256704 6.205827 4.527258 3.737658 5.630249 5.584184 4.413164 4.343387 0.000000 4.997543 5.638778 4.058484 4.862463 3.617501 4.789262 2.757861 2.175960 6.641835 6.890632 7.791757 1.097152 3.431795 9.257609 8.272160 9.026859 2.179076 3.917698 3.443628 10.712837 4.279565 3.288408 5.608513 5.332005 3.680547 2.429487 4.309155 6.197764 7.855966 0.000000 6.109120 5.630043 6.247082 5.690118 3.303835 4.513906 2.759251 2.178906 7.941334 8.864153 8.498700 3.433078 1.097819 10.705467 10.219142 9.906127 3.917285 2.176587 3.442550 12.208482 2.780963 3.918758 5.064595 4.454082 2.594762 3.780620 5.860114 8.652415 7.987710 4.339773 0.000000 4.994022 6.158890 5.029934 5.799985 8.216579 7.250708 8.302137 9.530468 3.404753 2.170506 3.931571 9.575021 10.825827 2.179450 1.095907 3.438557 10.874010 11.991870 12.018420 2.757661 9.231509 8.197637 7.666161 7.428556 8.542586 7.415818 5.745036 2.528484 5.025384 8.702036 11.008571 0.000000 5.002514 5.146855 6.203945 5.575414 7.932828 6.491711 8.302384 9.809431 3.404214 3.930653 2.169362 10.454470 10.746643 2.180648 3.438085 1.095997 11.868222 12.126008 12.644180 2.755317 8.612628 8.356821 6.621338 6.172442 8.102646 7.841867 6.225275 5.024593 2.522179 9.947589 10.488780 4.345283 0.000000 7.482360 7.975510 6.520571 7.237565 5.525299 6.935200 4.735885 3.454007 9.147989 9.357258 10.287155 2.178307 3.915698 11.747968 10.722174 11.532260 1.096206 3.438350 2.179351 13.189840 5.809988 5.118486 7.619257 7.468653 5.516185 4.759665 6.664132 8.602889 10.304381 2.506367 5.013437 11.082125 12.445412 0.000000 8.265201 7.966538 8.066662 7.817345 5.324421 6.746722 4.735153 3.454992 10.130158 10.892749 10.830917 3.916845 2.177790 12.919143 12.286962 12.231447 3.438189 1.096259 2.180116 14.430567 4.812405 5.545453 7.227226 6.866880 4.856076 5.571150 7.758492 10.510721 10.402913 5.013891 2.503413 12.972759 12.880349 4.346394 0.000000 8.822434 8.923385 8.184356 8.442458 6.185847 7.715257 5.471563 3.949572 10.637626 11.107281 11.591605 3.445302 3.444231 13.375163 12.509729 12.935459 2.182366 2.182839 1.095951 14.866804 6.022292 6.021813 8.281234 8.080319 5.962988 5.944555 8.085225 10.500102 11.387133 4.350089 4.348254 13.013896 13.735010 2.514097 2.514338 0.000000 6.687379 7.141241 7.468504 7.429126 9.933762 8.587643 10.199240 11.647197 4.838120 4.607934 4.116610 12.076350 12.727934 2.180251 3.416774 2.728186 13.470607 14.058115 14.405674 1.103889 10.738972 10.204734 8.771445 8.408699 10.112489 9.551527 7.838470 5.564625 4.838075 11.402715 12.602989 3.733472 2.531564 13.898230 14.897803 15.474223 0.000000 6.662416 7.436513 7.372733 7.038774 9.616568 8.297062 10.064727 11.466408 4.810453 4.364934 4.330031 11.793201 12.605445 2.172626 3.104485 3.057123 13.161062 13.894514 14.154935 1.107267 10.442831 9.708791 8.356665 8.341100 10.157302 9.413883 7.283419 5.228883 5.172750 11.065962 12.560695 3.233562 3.150380 13.525663 14.773480 15.203804 1.780067 0.000000 6.686351 7.475210 7.104322 7.476622 10.009069 8.812135 10.194068 11.546420 4.839291 4.102737 4.622915 11.767066 12.750444 2.180488 2.705486 3.436862 13.115102 14.005320 14.177905 1.103524 10.927324 10.125566 9.082892 8.803671 10.262037 9.409351 7.659301 4.820814 5.584113 10.970405 12.779412 2.488423 3.764389 13.409314 14.925464 15.209822 1.787304 1.780911 0.000000 C16H19NO2S 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 0 270.24169999999987 AuxInfo=1/0/N:20,19,17,18,5,12,13,7,15,16,10,11,6,14,8,9,4,2,3,1/E:(3,4)(6,7)(9,10)(11,12)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1,19.1/rA:39SO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s7;s1;s9;s9;s8;s8;;s10s14;s11s14;s12;s13;s17s18;s14;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0869272 0.1044379 0.1001217 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= 13203 NPrTT= 66179 LenC2= 10680 LenP2D= 32980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.61D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1222.35443054119 -1221.96184500995 0.392585531246 -1222.27312865995 -0.311283650004 -1222.13642497827 0.136703681675 -1223.00369425920 -0.867269280927 -1222.95365171876 0.050042540445 -1222.96794779783 -0.014296079069 -1223.02764648508 -0.059698687255 -1223.02949656821 -0.001850083127 -1223.02960521659 -0.000108648385 -1223.02962014613 -0.000014929542 -1223.02975781536 -0.000137669226 -1223.02975417902 0.000003636343 -1223.02975910414 -0.000004925118 -1223.02976428543 -0.000005181295 -1223.02976468347 -0.000000398036 -1223.02976470696 -0.000000023497 -1223.02976470788 -0.000000000913 -1223.02976470802 -0.000000000146 -1223.02976470804 -0.000000000017 -1223.02976471 20 1.217724515833e+03 -6.009861604963e+03 1.996924173016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.72D+02 7.07D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.47D+02 4.92D+00. 117 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 6.07D-01 1.15D-01. 117 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.13D-04 1.34D-03. 76 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.38D-08 1.16D-05. 7 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.32D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.39D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 554 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.127 -2.943 199.779 -3.602 12.481 124.796 469.140 3.710 477.936 -13.735 48.535 253.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3633.300S Sat Dec 9 19:14:50 2017 -88.29846 -18.76746 -18.76525 -14.03426 -9.96178 -9.94299 -9.93769 -9.93702 -9.93667 -9.92977 -9.92965 -9.90982 -9.90584 -9.90166 -9.89880 -9.89827 -9.89744 -9.89576 -9.89486 -9.88927 -7.88964 -5.90952 -5.90787 -5.90670 -0.97359 -0.88029 -0.83098 -0.81024 -0.76902 -0.73592 -0.71318 -0.70375 -0.67555 -0.66475 -0.65686 -0.61944 -0.59608 -0.57743 -0.54748 -0.54136 -0.53670 -0.51308 -0.49305 -0.45822 -0.45049 -0.44453 -0.43167 -0.42657 -0.41318 -0.40756 -0.40265 -0.40208 -0.39219 -0.39083 -0.38513 -0.37686 -0.36388 -0.35890 -0.35206 -0.34318 -0.34036 -0.33824 -0.32513 -0.31804 -0.30349 -0.29843 -0.28823 -0.28372 -0.26454 -0.25324 -0.25142 -0.24699 -0.24151 -0.24049 -0.21780 -0.21694 -0.20720 -0.09026 -0.07667 -0.06338 -0.02994 -0.02758 -0.01867 -0.00335 0.00930 0.06115 0.07498 0.08131 0.09599 0.09758 0.10006 0.10202 0.12004 0.12185 0.12412 0.12588 0.13598 0.13830 0.14158 0.14503 0.14767 0.15583 0.16183 0.16534 0.16666 0.17351 0.17718 0.18579 0.19480 0.20237 0.20680 0.21418 0.22848 0.23147 0.24029 0.24428 0.24971 0.26069 0.26826 0.27509 0.27641 0.28248 0.29509 0.30038 0.30984 0.31542 0.31784 0.32260 0.32648 0.33257 0.33487 0.33758 0.34982 0.35429 0.35551 0.36261 0.37331 0.37463 0.37565 0.38168 0.38363 0.39311 0.39976 0.39998 0.40312 0.40727 0.41269 0.41544 0.41740 0.43328 0.44352 0.44662 0.47058 0.47274 0.47780 0.49398 0.50654 0.51233 0.52440 0.53777 0.56572 0.56761 0.58759 0.59391 0.59840 0.60492 0.60926 0.61953 0.62526 0.63674 0.64131 0.65474 0.67227 0.70142 0.71729 0.72511 0.74055 0.74946 0.76479 0.77515 0.78064 0.81504 0.82209 0.83165 0.84350 0.87577 0.88403 0.90547 0.92489 0.92819 0.93086 0.95202 0.96556 0.97702 0.97846 0.99427 1.00888 1.02255 1.03377 1.04664 1.06585 1.07207 1.07319 1.09703 1.11493 1.11644 1.15411 1.16243 1.17117 1.19376 1.22893 1.25358 1.27251 1.28223 1.31987 1.33130 1.36402 1.40628 1.43567 1.44813 1.50111 1.58886 5.06232 5.12856 5.18903 7.38298 22.27061 22.32827 22.50649 22.50864 22.54922 22.55850 22.56296 22.59241 22.63357 22.63768 22.66039 22.67951 22.68441 22.70193 22.75704 22.78576 31.43394 41.42744 41.44643 191.62768 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 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.900421 -0.535488 -0.543061 -0.460951 -0.409042 -0.426432 -0.551354 0.507467 -0.001986 -0.258247 -0.232177 -0.428201 -0.399134 0.452560 -0.367770 -0.358413 -0.223790 -0.232262 -0.244733 -0.799191 0.220125 0.216957 0.249250 0.264953 0.227274 0.239104 0.300203 0.288135 0.275935 0.239006 0.229673 0.243999 0.243266 0.222286 0.221545 0.225353 0.231497 0.242580 0.230647 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 S O O N C C C C C C C C C C C C C C C C 0.900421 -0.535488 -0.543061 -0.160748 0.028040 0.087770 -0.084976 0.507467 -0.001986 0.029888 0.043758 -0.189195 -0.169462 0.452560 -0.123771 -0.115148 -0.001505 -0.010717 -0.019380 -0.094467 0.00000 -1.58290723e+00 -3.24158616e-01 1.40210226e+00 3.11126755e+02 -2.94339634e+00 1.99779024e+02 -3.60173214e+00 1.24806981e+01 1.24795544e+02 -10.1052 -2.0766 -0.0023 -0.0017 -0.0007 4.6063 12.2005 17.1582 28.1070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9466 17.1522 28.0040 34.5116 38.3190 46.9638 62.6418 78.6990 91.4228 131.2343 142.9858 213.0389 229.5496 232.5918 265.1016 279.8611 287.6817 319.4355 331.3325 343.5019 383.9847 404.1656 408.0182 408.7530 429.6270 480.3309 497.9350 513.8272 584.6544 591.6021 617.4366 622.4454 705.4465 709.4139 751.5024 767.2243 772.3265 783.4242 799.0097 816.6959 827.2693 849.4329 850.5058 854.1594 909.3241 919.6721 936.9566 962.2365 975.7765 983.1361 989.7184 990.7289 992.7133 995.5618 1026.4051 1035.6478 1047.1972 1049.8376 1055.5020 1073.9977 1091.7508 1119.3969 1152.2946 1170.8242 1184.9809 1186.2990 1217.6751 1218.8455 1226.7232 1271.3690 1297.1149 1301.4974 1310.7698 1330.7751 1353.9832 1370.6007 1382.1724 1383.2070 1392.5526 1400.0887 1439.9445 1444.5599 1460.3023 1471.1637 1474.3782 1475.1367 1482.7934 1490.1678 1592.8974 1596.2645 1597.6932 1613.7696 2964.8064 2980.8023 2981.0425 2987.4142 3017.7712 3038.6829 3052.4715 3063.5488 3092.8422 3110.8840 3116.7903 3130.0668 3136.0201 3137.9809 3141.5792 3160.2589 3162.0922 3166.2106 3346.1785 4.7210 4.1375 5.2754 3.7451 1.0695 4.1789 4.8895 2.8872 4.7368 4.5228 5.7582 6.7005 6.5489 5.5203 3.1773 2.8379 4.9348 4.5645 3.5585 2.5170 3.4401 2.8314 3.1869 5.0861 3.8208 3.7338 3.0323 3.3094 3.8348 5.8870 6.3463 6.9585 1.7833 3.2700 1.9016 1.2668 3.8550 2.5659 10.9412 2.3471 1.3645 1.2962 2.2574 1.2690 2.7184 1.5893 2.9749 1.3153 1.3860 1.3768 5.1982 1.5007 1.3661 4.3290 2.1975 2.7385 2.0363 1.5904 2.4735 3.1903 1.6019 1.2841 1.1474 1.0515 1.1399 1.1169 2.6218 3.0119 1.1946 1.2488 1.2627 1.2271 1.2424 1.2463 1.4352 1.2453 5.8615 6.4734 2.9718 1.2225 2.0059 1.0989 1.0956 1.0970 1.9572 1.1737 2.2120 1.1275 5.9788 6.3133 6.6597 6.1541 1.0606 1.0392 1.0616 1.0601 1.0986 1.1015 1.1036 1.0948 1.1001 1.0868 1.0864 1.0911 1.0893 1.0892 1.0959 1.1015 1.0956 1.0965 1.0742 0.0004 0.0007 0.0024 0.0026 0.0009 0.0054 0.0113 0.0105 0.0233 0.0459 0.0694 0.1792 0.2033 0.1760 0.1316 0.1310 0.2406 0.2744 0.2302 0.1750 0.2989 0.2725 0.3126 0.5007 0.4155 0.5076 0.4430 0.5148 0.7723 1.2140 1.4255 1.5884 0.5229 0.9696 0.6328 0.4393 1.3548 0.9279 4.1155 0.9224 0.5502 0.5510 0.9621 0.5455 1.3243 0.7920 1.5387 0.7175 0.7775 0.7840 3.0001 0.8679 0.7932 2.5280 1.3640 1.7306 1.3156 1.0328 1.6236 2.1681 1.1249 0.9480 0.8976 0.8493 0.9431 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