Gaussian 09 GINC-KIMIK2131 CBGUSER 000043515 EM64L-G09RevD.01 11-May-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 320.2804999999998 0 1 AuxInfo=1/0/N:15,20,22,17,19,9,10,7,8,11,18,21,13,12,6,23,24,14,16,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:46SOONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s1s12;s5;s1s13;s12;s13;s14;s17;s16;s19s20;s2s18;s3s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s19;s20;s21;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16640.inp" -scrdir="/scratch/" chk=000043515.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 000043515 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 14 16 23 45 24 46 6 7 8 9 10 15 11 12 25 9 26 27 10 28 29 30 31 32 33 13 34 35 14 17 16 18 19 36 37 38 21 20 39 23 40 22 41 22 42 24 43 44 24 1.7793 1.786 1.36 0.9726 1.3603 0.973 1.4617 1.468 1.4681 1.4681 1.468 1.4615 1.5375 1.5148 1.1016 1.5324 1.0982 1.094 1.5326 1.0956 1.0988 1.0988 1.0969 1.0969 1.0987 1.5176 1.0972 1.1033 1.4047 1.407 1.4069 1.4166 1.4034 1.0955 1.0957 1.0961 1.4121 1.3945 1.0877 1.3934 1.09 1.394 1.088 1.3897 1.086 1.3935 1.0901 1.086 1.3841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 14 23 24 6 6 7 9 9 10 4 4 4 11 11 12 4 4 4 9 9 26 4 4 4 10 10 28 5 5 5 7 7 30 5 5 5 8 8 32 6 6 6 13 13 34 6 6 14 11 11 16 1 1 12 5 5 5 36 36 37 1 1 13 12 12 20 13 13 23 14 14 22 17 17 22 16 16 24 19 19 20 2 2 18 3 3 21 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 45 46 7 8 8 10 15 15 11 12 25 12 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 13 34 35 34 35 35 14 17 17 16 18 18 12 19 19 36 37 38 37 38 38 13 21 21 20 39 39 23 40 40 22 41 41 22 42 42 24 43 43 20 44 44 18 24 24 21 23 23 102.8177 109.1604 108.3458 110.8122 110.8011 110.4442 110.4132 110.8054 110.8078 112.5071 113.947 106.6224 111.7312 104.5632 106.6997 110.8882 111.432 111.7042 109.8037 104.5753 108.1866 110.8512 111.553 110.9802 106.6181 109.3832 107.2902 110.8569 110.833 109.7073 109.6641 108.3817 107.2992 110.8364 109.6995 110.9145 108.3333 109.6396 107.3171 123.3581 110.5706 105.0735 108.7765 103.8445 103.0218 122.6065 118.7213 118.6493 128.2022 113.9632 117.8235 122.2035 117.8753 119.8669 110.5297 110.5285 112.2527 106.6637 108.3364 108.3329 126.8594 113.9354 119.1797 121.1029 120.4131 118.4838 122.2769 118.9267 118.7964 120.6447 120.8238 118.5315 119.8732 120.0202 120.1066 121.6996 120.2845 118.0158 119.859 120.0327 120.1081 119.5707 120.9689 119.4604 119.4909 120.9542 119.5545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 16 16 14 14 45 45 46 46 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 15 15 15 9 9 9 15 15 15 9 9 9 10 10 10 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 34 34 35 35 6 6 17 17 6 6 14 14 11 11 18 18 11 11 16 16 1 1 12 12 1 1 13 13 12 12 39 39 13 13 40 40 14 14 41 41 17 17 42 42 16 16 43 43 2 2 18 18 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 14 14 16 16 23 23 24 24 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 12 19 13 21 18 24 21 23 11 12 25 11 12 25 9 26 27 9 26 27 10 28 29 10 28 29 7 30 31 7 30 31 8 32 33 8 32 33 36 37 38 36 37 38 13 34 35 13 34 35 13 34 35 14 17 14 17 14 17 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 16 18 16 18 16 18 1 19 1 19 20 39 20 39 1 21 1 21 23 40 23 40 22 41 22 41 24 43 24 43 22 42 22 42 2 24 2 24 20 44 20 44 19 44 19 44 3 23 3 23 3 21 3 21 -63.0871 119.5998 46.5144 -135.3515 -0.0516 -179.9503 179.9218 0.1288 51.4963 179.999 -62.5674 174.4615 -57.0357 60.3979 179.8292 57.1882 -63.9515 56.6577 -65.9834 172.8769 -179.8797 61.4686 -58.1159 -56.7017 -175.3534 65.0621 56.7624 -65.2614 176.4275 179.9163 57.8925 -60.4187 -56.816 -176.4031 65.2186 -179.9685 60.4445 -57.9338 177.4557 59.6039 -61.4675 -59.6187 -177.4705 61.4581 68.9554 -62.2436 -172.7504 -60.6967 168.1043 57.5976 -175.7309 53.0701 -57.4366 -58.9023 122.8609 69.9941 -108.2428 -176.2912 5.4719 -56.9315 65.7727 -177.3872 66.6489 -170.6468 -53.8067 -177.477 -54.7728 62.0674 57.033 177.4358 -65.7437 178.6287 -60.9685 55.852 -65.6619 54.7409 171.5614 5.3867 -175.8667 137.3093 -43.9442 -113.4892 65.2574 3.7536 -178.9854 -178.0084 -0.7473 178.7387 -1.0909 0.4312 -179.3985 -2.3625 179.5909 178.9326 0.886 -179.4491 0.478 -0.5628 179.3643 178.089 -1.8185 0.7107 -179.1968 -179.036 1.1204 -0.7459 179.4104 -0.0621 179.9734 179.7708 -0.1938 -179.8483 0.0519 0.2244 -179.8753 -0.335 179.8342 179.5746 -0.2563 0.0095 179.8402 179.974 -0.1952 -179.5698 0.2261 0.2773 -179.9268 -0.1846 -179.9775 179.9166 0.1237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 18528 NPrTT= 93234 LenC2= 16119 LenP2D= 50069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.30D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00603 0.00671 0.00857 0.00904 0.01083 0.01108 0.01183 0.01409 0.01535 0.01675 0.01815 0.01915 0.01969 0.02042 0.02062 0.02076 0.02088 0.02106 0.02118 0.02183 0.02187 0.02201 0.02214 0.02215 0.02218 0.02227 0.02253 0.02583 0.02843 0.03937 0.04428 0.04608 0.04845 0.05226 0.05293 0.05458 0.05719 0.06165 0.06174 0.06523 0.06969 0.07097 0.07549 0.07875 0.08944 0.09017 0.09046 0.09105 0.09213 0.09695 0.10280 0.10879 0.12625 0.13941 0.14797 0.15709 0.15862 0.15960 0.15999 0.15999 0.16000 0.16000 0.16003 0.16014 0.16043 0.16123 0.16393 0.17320 0.17536 0.19605 0.20132 0.20721 0.21969 0.22627 0.23191 0.23885 0.23949 0.24225 0.24612 0.24935 0.25157 0.25453 0.26615 0.27460 0.27921 0.29284 0.29702 0.30715 0.30766 0.33057 0.33433 0.33566 0.33803 0.33827 0.33869 0.33898 0.34011 0.34035 0.34040 0.34114 0.34154 0.34176 0.34290 0.34340 0.34809 0.34822 0.35048 0.35083 0.35110 0.35280 0.35307 0.35808 0.36306 0.36959 0.39172 0.39744 0.40661 0.41333 0.41540 0.42807 0.44607 0.45685 0.45810 0.46054 0.46894 0.47155 0.48686 0.52025 0.52811 0.52878 0.55132 RFO step: Lambda=-2.11641748D-07. 1 2 3 0.00148355 0.00000154 0.00000000 0.00000345 0.00000339 0.00000339 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.46834 3.48108 2.67722 1.86431 2.64372 1.87720 2.81033 2.80486 2.80786 2.79916 2.80103 2.78747 2.95819 2.88544 2.12456 2.90505 2.11843 2.08444 2.90260 2.08466 2.11688 2.11705 2.09144 2.09093 2.11639 2.88078 2.09024 2.09370 2.68349 2.67917 2.68304 2.69327 2.67984 2.08835 2.08842 2.11672 2.68505 2.66789 2.07313 2.64887 2.07638 2.66636 2.07002 2.66965 2.06960 2.64808 2.06830 2.07004 2.67927 1.94236 1.95413 1.89544 1.97004 1.97467 1.91740 1.91988 1.96135 1.96103 1.95948 1.96722 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2.68272 2.69355 2.67989 2.08837 2.08844 2.11666 2.68527 2.66781 2.07313 2.64871 2.07634 2.66631 2.06999 2.66970 2.06960 2.64794 2.06829 2.07003 2.67934 1.94253 1.95402 1.89549 1.97000 1.97408 1.91721 1.91979 1.96158 1.96125 1.95968 1.96704 1.91874 1.92340 1.84085 1.84643 1.92825 1.94028 1.90964 1.90056 1.89083 1.89327 1.92726 1.90340 1.94149 1.90379 1.90091 1.88621 1.93139 1.94757 1.89767 1.89199 1.90788 1.88655 1.93088 1.89727 1.94660 1.90727 1.89384 1.88720 2.05820 1.89320 1.85979 1.87825 1.91984 1.84326 2.15124 2.07191 2.05850 2.20348 2.03295 2.04600 2.19520 1.98204 2.10128 1.91383 1.91470 1.97791 1.88542 1.88446 1.88504 2.24615 1.92856 2.10765 2.12973 2.06375 2.08962 2.12999 2.06593 2.08726 2.10575 2.08101 2.09633 2.08278 2.09805 2.10235 2.11063 2.11133 2.06118 2.08803 2.08999 2.10505 2.19468 1.99367 2.09484 2.09833 2.10761 2.07723 -0.74455 2.50116 0.29638 -2.88917 -0.01483 3.12579 3.13155 -0.00352 1.01772 -3.08086 -1.02580 -3.07517 -0.89056 1.16450 -3.05482 1.11617 -0.97456 1.00767 -1.10452 3.08793 3.05541 0.96373 -1.11500 -1.00935 -3.10104 1.10342 1.00406 -1.10430 3.09970 -3.07980 1.09503 -0.98416 -1.00603 -3.10036 1.10368 3.07764 0.98332 -1.09583 3.08441 1.01643 -1.09185 -1.02209 -3.09007 1.08483 0.65800 -1.48109 2.82489 -1.55034 2.59375 0.61655 2.74751 0.60842 -1.36879 -1.11041 2.09193 1.09381 -1.98704 3.07558 -0.00526 -1.01188 1.12918 -3.10140 1.12377 -3.01835 -0.96575 -3.10350 -0.96244 1.09017 1.01453 3.10285 -1.12623 3.10599 -1.08888 0.96522 -1.12222 0.96610 3.02020 0.74613 -2.43865 2.89279 -0.29199 -1.39054 1.70787 0.15189 -3.10038 -3.05002 -0.01909 3.10845 -0.04715 0.02435 -3.13125 -0.08290 3.10660 3.10216 0.00848 -3.10967 0.03131 -0.00725 3.13374 3.04368 -0.11206 -0.00001 3.12744 -3.10482 0.04776 -0.00314 -3.13375 -0.01008 3.13246 -3.13746 0.00507 3.14108 0.00052 0.00010 -3.14046 0.01475 3.14014 -3.11257 0.01281 -0.00978 -3.13502 3.13087 0.00563 -3.13901 -0.00382 -0.00809 3.12710 -0.00041 -3.13557 3.14026 0.00511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000021 0.006960 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.112491e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 14 16 23 45 24 46 6 7 8 9 10 15 11 12 25 9 26 27 10 28 29 30 31 32 33 13 34 35 14 17 16 18 19 36 37 38 21 20 39 23 40 22 41 22 42 24 43 44 24 1.8354 1.8421 1.4167 0.9865 1.399 0.9934 1.4872 1.4843 1.4859 1.4812 1.4822 1.4751 1.5654 1.5269 1.1243 1.5373 1.121 1.103 1.536 1.1032 1.1202 1.1203 1.1067 1.1065 1.1199 1.5244 1.1061 1.1079 1.42 1.4178 1.4198 1.4252 1.4181 1.1051 1.1051 1.1201 1.4209 1.4118 1.0971 1.4017 1.0988 1.411 1.0954 1.4127 1.0952 1.4013 1.0945 1.0954 1.4178 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 14 23 24 6 6 7 9 9 10 4 4 4 11 11 12 4 4 4 9 9 26 4 4 4 10 10 28 5 5 5 7 7 30 5 5 5 8 8 32 6 6 6 13 13 34 6 6 14 11 11 16 1 1 12 5 5 5 36 36 37 1 1 13 12 12 20 13 13 23 14 14 22 17 17 22 16 16 24 19 19 20 2 2 18 3 3 21 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 45 46 7 8 8 10 15 15 11 12 25 12 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 13 34 35 34 35 35 14 17 17 16 18 18 12 19 19 36 37 38 37 38 38 13 21 21 20 39 39 23 40 40 22 41 41 22 42 42 24 43 43 20 44 44 18 24 24 21 23 23 111.2888 111.9635 108.6008 112.875 113.1405 109.8589 110.0011 112.3768 112.3589 112.2701 112.7132 109.9417 110.2015 105.467 105.795 110.4837 111.1649 109.4125 108.906 108.3372 108.4678 110.415 109.0551 111.2485 109.0758 108.9169 108.0736 110.6642 111.5862 108.7234 108.4014 109.3128 108.0958 110.6376 108.7001 111.5324 109.2848 108.4994 108.1308 117.9299 108.4609 106.5543 107.6186 110.0032 105.6148 123.2466 118.7208 117.9443 126.247 116.481 117.2284 125.7653 113.574 120.3911 109.6539 109.7048 113.316 108.0338 107.9744 108.0062 128.6854 110.5141 120.7514 122.0256 118.2386 119.731 122.0481 118.3744 119.5774 120.6525 119.2259 120.1166 119.334 120.2117 120.4542 120.9351 120.9772 118.0847 119.6361 119.7459 120.6115 125.7607 114.2254 120.0139 120.2113 120.7666 119.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 16 16 14 14 45 45 46 46 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 15 15 15 9 9 9 15 15 15 9 9 9 10 10 10 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 34 34 35 35 6 6 17 17 6 6 14 14 11 11 18 18 11 11 16 16 1 1 12 12 1 1 13 13 12 12 39 39 13 13 40 40 14 14 41 41 17 17 42 42 16 16 43 43 2 2 18 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 14 14 16 16 23 23 24 24 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 12 19 13 21 18 24 21 23 11 12 25 11 12 25 9 26 27 9 26 27 10 28 29 10 28 29 7 30 31 7 30 31 8 32 33 8 32 33 36 37 38 36 37 38 13 34 35 13 34 35 13 34 35 14 17 14 17 14 17 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 16 18 16 18 16 18 1 19 1 19 20 39 20 39 1 21 1 21 23 40 23 40 22 41 22 41 24 43 24 43 22 42 22 42 2 24 2 24 20 44 20 44 19 44 19 44 3 23 3 23 3 21 3 -42.7422 143.2417 17.0729 -165.5003 -0.8218 179.1246 179.4376 -0.1774 58.3704 -176.4637 -58.7036 -176.0896 -50.9237 66.8363 -174.9748 63.9919 -55.7833 57.7326 -63.3007 176.9242 175.0237 55.1893 -63.9198 -57.8322 -177.6666 63.2243 57.5086 -63.2916 177.578 -176.5015 62.6984 -56.4321 -57.6333 -177.6372 63.2368 176.3666 56.3627 -62.7633 176.7004 58.205 -62.5858 -58.5979 -177.0933 62.1159 37.6974 -84.8604 161.8566 -88.835 148.6072 35.3242 157.4147 34.8569 -78.4261 -63.6182 119.872 62.6654 -113.8444 176.2062 -0.3036 -57.9562 64.7178 -177.6722 64.4109 -172.9151 -55.3051 -177.7971 -55.1231 62.4869 58.1252 177.7781 -64.5297 177.9471 -62.3999 55.2923 -64.3092 55.3437 173.0359 42.7639 -139.7171 165.7479 -16.7332 -79.6601 97.8589 8.743 -177.6167 -174.7217 -1.0814 178.0877 -2.7144 1.3916 -179.4105 -4.813 177.9916 177.6845 0.4891 -178.1749 1.792 -0.425 179.5419 174.3619 -6.4478 -0.0104 179.1799 -177.84 2.8018 -0.1772 -179.5354 -0.5851 179.4757 -179.7713 0.2894 179.984 0.0405 0.0175 -179.926 0.8437 179.9194 -178.3394 0.7363 -0.5501 -179.6177 179.389 0.3214 -179.8424 -0.2208 -0.4661 179.1555 -0.0422 -179.6617 179.9075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:15,20,22,17,19,9,10,7,8,11,18,21,13,12,6,23,24,14,16,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:46SOONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s1s12;s5;s1s13;s12;s13;s14;s17;s16;s19s20;s2s18;s3s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s19;s20;s21;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.953639 0.000000 5.052324 2.783572 0.000000 3.156567 6.793570 7.031543 0.000000 5.455687 8.939741 9.129784 2.891093 0.000000 3.178852 6.285198 6.772706 1.461658 4.245095 0.000000 4.282072 6.697227 7.305351 1.467966 2.470919 2.411660 0.000000 3.901646 8.241565 8.326706 1.468119 2.470652 2.411624 2.411611 0.000000 4.940507 7.619317 7.960136 2.471316 1.468050 3.774696 1.532429 2.857211 0.000000 4.613613 9.005973 8.905494 2.470992 1.467972 3.774451 2.857042 1.532551 2.411105 0.000000 3.425299 4.832772 5.698072 2.494153 5.157116 1.537484 2.843875 3.794009 4.281301 4.963060 0.000000 2.793442 6.822627 6.915826 2.495683 5.197723 1.514797 3.787978 2.912285 4.966995 4.336066 2.526477 0.000000 2.860664 3.691252 4.190696 3.285458 5.872442 2.689376 3.671712 4.664556 4.840206 5.629843 1.517551 3.231423 0.000000 1.779319 6.690007 6.231942 3.124142 5.725101 2.561479 4.494191 3.561033 5.455473 4.715890 3.217929 1.404732 3.276834 0.000000 6.437315 9.918993 9.937493 4.245602 1.461500 5.653315 3.774241 3.774125 2.411502 2.411472 6.500596 6.538759 7.061039 6.912802 0.000000 1.785970 4.177893 3.682323 3.540468 6.031171 3.239899 4.227860 4.751902 5.121859 5.561263 2.631157 3.335019 1.406873 2.786692 7.087233 0.000000 4.083320 7.817311 8.065603 3.584359 6.019727 2.514513 4.779402 3.622265 5.989489 5.114008 3.504912 1.407025 4.398737 2.418314 7.386724 4.623313 0.000000 4.128841 2.379389 3.651200 4.514910 6.894164 3.908298 4.570303 5.946445 5.697378 6.849935 2.460902 4.538026 1.416618 4.614723 8.028164 2.417966 5.570084 0.000000 2.733205 7.589131 6.875925 4.443447 6.885751 3.839315 5.855089 4.617495 6.763387 5.725077 4.487493 2.430256 4.464480 1.403371 8.014394 3.837212 2.778289 5.694412 0.000000 4.578644 8.590803 8.564567 4.778709 7.133026 3.809866 6.075059 4.669196 7.198994 6.059802 4.695037 2.439590 5.337564 2.801182 8.426440 5.318090 1.394523 6.486168 2.409011 0.000000 2.688890 3.651805 2.378770 4.862958 7.136676 4.646223 5.415131 6.063373 6.141571 6.718920 3.884204 4.676853 2.431162 3.929962 8.050747 1.412112 5.911501 2.756693 4.714141 6.453058 0.000000 4.044826 8.487731 8.028632 5.126957 7.514684 4.327301 6.529002 5.089564 7.534036 6.327291 5.096180 2.813539 5.364730 2.430409 8.708625 4.995478 2.409656 6.539856 1.393977 1.389688 5.939465 0.000000 4.594085 1.359987 2.388093 5.611397 7.876874 5.134053 5.689671 7.032805 6.631576 7.813483 3.780252 5.593873 2.461007 5.378677 8.887756 2.818166 6.670213 1.393400 6.311663 7.435212 2.399988 7.276858 0.000000 4.021309 2.387963 1.360336 5.754604 7.983377 5.433290 6.049330 7.081847 6.826468 7.755071 4.338100 5.650584 2.830613 5.097924 8.896712 2.450246 6.815934 2.398793 5.891790 7.420705 1.393454 7.013656 1.384064 0.000000 4.259675 6.921086 7.702902 2.066702 4.359065 1.101626 2.635342 2.616885 4.041425 4.029594 2.104568 2.113583 3.529285 3.421263 5.818698 4.276889 2.516224 4.560441 4.542410 3.910105 5.668309 4.737394 5.882866 6.347445 0.000000 5.150050 7.201198 8.110576 2.130523 2.777972 2.665221 1.098210 2.732565 2.166738 3.310142 3.135568 4.093684 4.268940 5.060838 4.116918 5.035754 4.816845 5.055927 6.371364 6.178726 6.273431 6.846594 6.291332 6.818547 2.414469 0.000000 4.269429 5.726126 6.499543 2.130664 3.366946 2.720553 1.094047 3.375010 2.095015 3.818233 2.524176 4.133281 3.080048 4.714737 4.503062 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AuxInfo=1/0/N:15,20,22,17,19,9,10,7,8,11,18,21,13,12,6,23,24,14,16,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:46SOONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s1s12;s5;s1s13;s12;s13;s14;s17;s16;s19s20;s2s18;s3s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s19;s20;s21;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.047022 0.000000 5.097348 2.716260 0.000000 3.349092 6.230151 6.464649 0.000000 5.537705 7.602448 7.728663 2.909057 0.000000 3.343245 6.285256 6.737858 1.487164 4.322020 0.000000 4.524093 5.800568 6.475030 1.484266 2.482837 2.476044 0.000000 3.994857 7.644532 7.656456 1.485854 2.482170 2.481167 2.430881 0.000000 5.086298 6.176627 6.549699 2.482587 1.481250 3.826776 1.537284 2.874648 0.000000 4.619359 7.929562 7.715676 2.481774 1.482239 3.828337 2.874218 1.535989 2.427564 0.000000 3.480602 5.015951 5.785847 2.535085 5.265702 1.565405 2.992076 3.874708 4.366382 5.009806 0.000000 2.903735 7.219669 7.261070 2.509318 5.215639 1.526909 3.839419 2.916089 4.990717 4.319675 2.536285 0.000000 2.945969 3.804495 4.266233 2.976171 5.391840 2.647627 3.308867 4.399727 4.302903 5.185329 1.524443 3.415653 0.000000 1.835368 7.132284 6.676698 3.183849 5.745771 2.593346 4.589411 3.577051 5.502999 4.690514 3.172717 1.420040 3.472965 0.000000 6.532674 8.307281 8.240757 4.299638 1.475067 5.752374 3.811792 3.810759 2.456323 2.456889 6.619550 6.581360 6.553462 6.962073 0.000000 1.842108 4.232425 3.732955 3.283347 5.520108 3.238983 3.943388 4.469871 4.607119 5.061583 2.626646 3.533457 1.419806 3.035947 6.536375 0.000000 4.179541 8.472546 8.635421 3.587298 6.036664 2.534170 4.812158 3.618308 6.009571 5.103686 3.568850 1.417755 4.692275 2.431754 7.421948 4.913475 0.000000 4.207714 2.508585 3.724428 4.017041 6.011079 3.821336 3.857534 5.490968 4.697885 6.106878 2.508535 4.778830 1.425216 4.891115 7.048073 2.428739 5.989094 0.000000 2.731569 8.315568 7.636137 4.510441 6.899890 3.885434 5.954741 4.630347 6.814806 5.693081 4.464231 2.462740 4.771041 1.418111 8.053250 4.200379 2.802091 6.159638 0.000000 4.656213 9.496377 9.405429 4.807469 7.143139 3.852324 6.129238 4.664233 7.230468 6.038852 4.761087 2.475081 5.728093 2.832612 8.452688 5.716910 1.411788 7.069703 2.440892 0.000000 2.691969 3.676081 2.427706 4.448012 6.221456 4.616511 4.885669 5.577802 5.229758 5.877795 3.910429 4.922318 2.469357 4.259166 7.004407 1.420869 6.302634 2.798808 5.254252 7.023294 0.000000 4.075864 9.425738 8.957970 5.181030 7.522068 4.381130 6.612635 5.090607 7.577927 6.293520 5.127111 2.855889 5.759854 2.458078 8.733994 5.421235 2.437843 7.142642 1.410975 1.412716 6.572577 0.000000 4.644222 1.416722 2.448807 5.008569 6.658202 5.033859 4.811908 6.418935 5.308787 6.795337 3.824869 5.872329 2.473099 5.726049 7.483733 2.819626 7.162473 1.401724 6.916044 8.152317 2.429303 8.043663 0.000000 4.041290 2.380269 1.398994 5.195125 6.757989 5.367239 5.267738 6.461684 5.557424 6.695933 4.387250 5.939157 2.867258 5.471801 7.464406 2.455524 7.304448 2.441970 6.534071 8.139145 1.401302 7.800921 1.417808 0.000000 4.442313 6.944496 7.690998 2.148521 4.562966 1.124271 2.734263 2.805792 4.178459 4.224552 2.157121 2.128373 3.512230 3.458957 6.037051 4.304215 2.519411 4.488591 4.587299 3.930759 5.669291 4.779382 5.800004 6.307950 0.000000 5.425728 6.552157 7.489153 2.158994 2.765497 2.792980 1.121025 2.731877 2.176400 3.307121 3.433426 4.181489 4.103213 5.184610 4.108794 4.905957 4.873009 4.584238 6.490540 6.243650 5.927075 6.943178 5.656376 6.260271 2.576978 0.000000 4.546656 4.776939 5.737608 2.123217 3.422141 2.693792 1.103040 3.389367 2.155666 3.859603 2.574271 4.139797 2.655030 4.795021 4.604217 3.532820 5.210465 2.892529 6.208081 6.536465 4.368707 6.959466 3.866041 4.517804 3.038265 1.804659 0.000000 3.581243 8.115678 7.870745 2.120139 3.428247 2.690052 3.386507 1.103156 3.863770 2.164201 4.132353 2.495918 4.648352 2.928380 4.612558 4.489081 3.092543 5.902852 3.757929 3.891682 5.627422 4.171042 6.802502 6.688753 3.136123 3.742755 4.221251 0.000000 4.970393 8.305647 8.580603 2.160801 2.763447 2.799405 2.732523 1.120203 3.306168 2.174800 4.262406 3.307871 5.067479 4.266453 4.106056 5.359738 3.631279 6.088274 5.235310 4.731373 6.537624 5.432017 7.138774 7.342084 2.658743 2.554277 3.748523 1.799601 0.000000 4.585599 5.605115 5.633816 2.758716 2.161060 4.104900 2.169243 3.308583 1.120296 2.735470 4.445980 5.134697 4.006120 5.364469 2.769301 4.043757 6.318183 4.357591 6.662065 7.453555 4.426289 7.599008 4.717577 4.752028 4.705909 3.094114 2.441691 4.105074 4.015428 0.000000 6.080156 6.222356 6.896810 3.434501 2.114579 4.637288 2.171058 3.865929 1.106740 3.383473 4.996548 5.927146 4.923013 6.516493 2.669987 5.387568 6.898631 5.035335 7.856884 8.175962 5.897018 8.597094 5.576491 5.990472 4.840448 2.468167 2.498164 4.904310 4.103160 1.802822 0.000000 5.395433 9.033687 8.741485 3.433853 2.114937 4.640194 3.865805 2.169361 3.382837 1.106471 5.952853 4.929734 6.225979 5.301525 2.669531 6.053939 5.489979 7.194715 6.115822 6.279551 6.874619 6.558830 7.893548 7.751305 4.910141 4.104706 4.901054 2.507030 2.466444 3.748083 4.210461 0.000000 4.029455 7.585082 7.021933 2.757068 2.160984 4.105724 3.306203 2.169141 2.734310 1.119943 5.112086 4.445172 4.988816 4.474783 2.769400 4.581418 5.410930 5.921574 5.436631 6.232644 5.214624 6.238465 6.423270 6.108594 4.748489 4.014690 4.096827 2.454575 3.093237 2.564281 3.747724 1.802717 0.000000 4.528715 4.893038 6.154325 2.980407 5.371845 2.184161 2.917527 4.324174 4.354253 5.395968 1.106110 3.418910 2.137326 4.236904 6.718190 3.470673 4.251997 2.527190 5.517458 5.533570 4.596675 6.070196 3.924948 4.788317 2.305972 3.111397 2.312331 4.790987 4.516228 4.594115 4.760605 6.347265 5.641683 0.000000 3.732239 5.503408 6.240316 3.431641 6.266829 2.160173 4.051849 4.613607 5.448927 5.876023 1.107938 2.549152 2.169554 3.111482 7.645491 3.080697 3.323341 3.085562 4.174978 4.344642 4.349426 4.701189 4.344580 4.868911 2.568379 4.386215 3.669083 4.670279 4.936538 5.518200 6.094609 6.748575 5.962649 1.763728 0.000000 7.101594 9.368689 9.216594 4.903049 2.119816 6.308511 4.598867 4.098599 3.408339 2.699369 7.347384 6.983588 7.398594 7.378825 1.105108 7.330532 7.675246 8.004863 8.348353 8.609372 7.863491 8.914020 8.494002 8.428536 6.517718 4.761915 5.500565 4.774725 4.253049 3.784354 3.667524 2.435642 3.121689 7.490473 8.321140 0.000000 7.329768 8.336814 8.521268 4.902794 2.120487 6.307566 4.099545 4.598967 2.696797 3.409683 7.037551 7.305049 6.967103 7.779517 1.105144 7.103138 8.144275 7.268367 8.944191 9.261114 7.514668 9.621094 7.670912 7.790963 6.496681 4.257306 4.764515 5.508346 4.761714 3.117011 2.433662 3.669490 3.783095 6.972903 8.103342 1.788515 0.000000 6.268462 8.036225 7.660430 4.581183 2.176793 6.068331 4.225884 4.222968 2.792619 2.789253 6.818500 6.808495 6.512824 6.968321 1.120122 6.292729 7.781046 6.979784 8.028639 8.743370 6.561315 8.850256 7.225123 7.024734 6.533986 4.763799 4.879176 4.886164 4.759315 2.637752 3.100580 3.093892 2.633672 7.023027 7.842755 1.799978 1.800370 0.000000 5.062852 8.774845 9.226357 3.765842 6.024646 2.696965 4.750352 3.751534 6.023993 5.272335 3.762627 2.164571 5.094161 3.421157 7.448440 5.560089 1.097053 6.266381 3.899132 2.175515 6.977299 3.432543 7.540356 7.856823 2.201234 4.558359 5.187135 3.469817 3.445693 6.510280 6.801590 5.616531 5.779884 4.179616 3.576169 7.675527 8.073800 7.951497 0.000000 5.110158 2.778792 4.611638 4.362106 6.282198 4.035555 3.959115 5.840521 4.932115 6.535715 2.657317 5.158419 2.174155 5.523151 7.366512 3.422553 6.219505 1.098771 6.805250 7.386802 3.897570 7.642501 2.166238 3.436070 4.445426 4.450105 2.910439 6.358370 6.259818 4.803429 5.097537 7.608340 6.518669 2.213585 3.182494 8.325799 7.466516 7.435415 6.316820 0.000000 2.787038 8.490250 7.482174 5.245333 7.503564 4.764333 6.669960 5.387522 7.398207 6.265394 5.184048 3.448490 5.211969 2.174367 8.546248 4.386717 3.897286 6.542362 1.095407 3.435523 5.194602 2.177568 7.106304 6.525473 5.568100 7.317185 6.867216 4.499483 6.107673 7.097111 8.455405 6.682391 5.832147 6.275604 4.903180 8.850460 9.470308 8.387328 4.994292 7.302108 0.000000 5.750450 10.467873 10.473330 5.689099 7.887306 4.713174 6.939209 5.428705 8.061754 6.805624 5.635943 3.461975 6.713367 3.927743 9.195409 6.784213 2.179135 8.016629 3.437423 1.095186 8.103227 2.182562 9.148676 9.194315 4.584263 6.917130 7.385732 4.686418 5.313917 8.374565 8.969672 6.933751 7.099176 6.301881 5.163552 9.271513 9.986365 9.564044 2.506954 8.249339 4.346675 0.000000 2.745662 4.525970 2.631815 5.066592 6.650646 5.327523 5.641357 6.001448 5.819195 6.165400 4.814671 5.407748 3.464728 4.507889 7.304161 2.194913 6.763923 3.893094 5.294377 7.322173 1.094497 6.682555 3.412684 2.146078 6.427052 6.717291 5.259632 5.913402 7.037438 4.923279 6.549356 7.077426 5.349660 5.590832 5.191843 8.095679 7.900046 6.732938 7.543645 4.991812 5.023879 8.413717 0.000000 4.899298 10.350638 9.744881 6.248255 8.495339 5.476463 7.691882 6.076696 8.614023 7.208394 6.181584 3.951251 6.759885 3.447067 9.655844 6.333933 3.436748 8.129163 2.173595 2.184432 7.394833 1.095419 8.972834 8.652341 5.850153 8.021247 8.046397 5.100131 6.402374 8.605574 9.648412 7.384317 7.110292 7.128754 5.692077 9.775106 10.578908 9.740050 4.346118 8.653355 2.504136 2.525620 7.399846 0.000000 6.582029 0.986549 3.700830 6.373104 7.751607 6.336372 5.802039 7.817622 6.289592 8.181985 5.007519 7.384958 4.029228 7.471972 8.514848 4.740647 8.556170 2.614402 8.695504 9.648419 4.424026 9.710825 2.006459 3.237201 6.853068 6.411013 4.720492 8.362347 8.363647 5.875608 6.223877 9.286501 7.965348 4.676544 5.476948 9.580259 8.459491 8.360878 8.743414 2.469491 8.971993 10.567464 5.357334 10.666570 0.000000 5.930854 2.171884 0.993369 6.979156 8.163216 7.226435 6.809970 8.239173 6.889255 8.300705 6.158082 7.883470 4.682409 7.419461 8.655008 4.412407 9.240071 3.851399 8.435655 10.082011 3.239452 9.719160 2.456765 1.957174 8.101775 7.761020 5.970646 8.545956 9.101113 6.028813 7.093026 9.353917 7.680604 6.366322 6.621841 9.677557 8.819364 8.116162 9.753211 4.560151 8.342046 11.131231 3.593793 10.536305 3.133441 0.000000 0.2548678 0.1838223 0.1308186 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= 279 279 280 280 280 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 93234 LenC2= 16229 LenP2D= 50426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.50D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 282 282 282 282 282 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1393.38352912292 -1393.49958011603 -0.116050993110 -1393.75350640098 -0.253926284954 -1393.75932247407 -0.005816073085 -1393.77134974483 -0.012027270762 -1393.77240496292 -0.001055218088 -1393.77248808716 -0.000083124246 -1393.77249797418 -0.000009887013 -1393.77249995651 -0.000001982340 -1393.77250405329 -0.000004096780 -1393.77250510602 -0.000001052721 -1393.77250498168 0.000000124337 -1393.77250517330 -0.000000191619 -1393.77250517815 -0.000000004848 -1393.77250517883 -0.000000000687 -1393.77250517885 -0.000000000014 -1393.77250517888 -0.000000000037 -1393.77250517893 -0.000000000047 -1393.77250518 18 1.389240830390e+03 -7.779614603462e+03 2.739973775506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855285. IVT= 278522 IEndB= 278522 NGot= 4160749568 MDV= 3245471016 LenX= 3245471016 LenY= 3245385311 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36231803e-01 1.10943611e-01 -1.53778490e+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 40 41 42 43 44 45 46 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006232124 0.008261495 0.028042475 0.038919261 0.013475503 0.002241052 0.017865280 0.000911890 0.023255759 0.002796996 0.003241619 0.008515890 -0.006694125 0.002721112 -0.004562105 0.009552257 0.003358226 0.000424200 -0.000085005 0.013142996 0.015798133 -0.004040555 0.006322918 0.014487941 -0.004035943 -0.005595100 -0.009728787 -0.001099355 -0.005118107 -0.009903965 0.008261302 -0.014255448 -0.009043832 -0.002831255 0.003902499 -0.007227573 -0.005491182 0.007368758 -0.006224294 -0.004414213 -0.010980293 -0.004375060 -0.008143049 0.002230283 -0.006868821 0.014721419 0.006389680 -0.003534383 -0.000348689 0.002971459 -0.004529000 -0.009602626 -0.005677986 0.007611577 0.003046575 -0.000712534 0.009366653 -0.005269757 -0.007802179 -0.009907270 -0.002922967 -0.001683970 0.004943897 0.000302649 -0.010588935 0.007213235 -0.035941968 -0.008935427 -0.017026314 -0.013256745 -0.005607626 0.009966093 -0.005241452 -0.005002280 -0.014478335 -0.007352966 -0.000199979 -0.012454678 0.007421976 -0.002621094 -0.001141379 0.005467384 -0.005873084 0.001095722 -0.008001924 -0.001312183 -0.011530013 0.009084458 0.000466040 0.010356213 -0.002425780 0.005605360 -0.003164533 -0.006761658 -0.000298648 0.000235646 0.007812907 -0.000881065 0.011180187 -0.002755851 0.005127335 -0.000279915 -0.001684369 -0.005456453 -0.004852899 -0.005399758 -0.003426705 0.001604443 0.001147455 0.005571841 -0.003317279 0.005523085 0.003377336 0.013618620 -0.002619501 0.004261136 -0.004909960 -0.001553495 0.001269254 -0.006856681 0.003793796 0.002825579 0.004226176 -0.002505455 -0.005002813 -0.003691892 0.001003994 -0.001674545 0.002112451 0.000797252 -0.005854153 0.002967795 0.003225094 0.004352295 -0.013090557 0.015968625 0.007405990 -0.006564631 0.038919261 0.008890073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1393.79651740594 -1393.79659010349 -0.000072697552 -1393.79658908373 0.000001019762 -1393.79659132507 -0.000002241341 -1393.79659151947 -0.000000194403 -1393.79659155707 -0.000000037592 -1393.79659155862 -0.000000001553 -1393.79659155882 -0.000000000200 -1393.79659155893 -0.000000000108 -1393.79659155890 0.000000000030 -1393.79659156 10 1.387763618378e+03 -7.767492656085e+03 2.734818529624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855285. IVT= 278522 IEndB= 278522 NGot= 4160749568 MDV= 3245471016 LenX= 3245471016 LenY= 3245385311 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.089021 -18.808735 -18.786049 -13.984836 -13.979965 -9.969298 -9.965705 -9.939988 -9.938018 -9.937607 -9.920298 -9.919947 -9.913903 -9.911573 -9.911246 -9.910985 -9.909969 -9.909435 -9.909294 -9.907183 -9.907157 -9.906987 -9.904902 -9.903228 -7.690451 -5.714161 -5.708121 -5.699639 -0.987827 -0.959559 -0.853766 -0.819935 -0.791162 -0.783232 -0.723252 -0.720209 -0.694248 -0.684171 -0.679669 -0.660906 -0.638758 -0.621648 -0.591032 -0.576230 -0.568277 -0.558462 -0.549671 -0.530965 -0.519583 -0.497473 -0.481121 -0.477318 -0.461333 -0.444597 -0.432450 -0.419933 -0.412289 -0.403607 -0.402855 -0.399372 -0.394343 -0.391194 -0.386595 -0.381553 -0.377263 -0.368278 -0.361925 -0.350893 -0.348102 -0.342780 -0.337342 -0.329238 -0.325519 -0.320632 -0.314723 -0.313639 -0.307667 -0.300014 -0.298273 -0.297789 -0.292187 -0.283520 -0.280456 -0.275202 -0.247665 -0.227783 -0.223805 -0.194010 -0.171438 -0.158922 -0.155106 -0.048554 -0.043491 -0.035573 -0.019572 0.008131 0.024515 0.025300 0.068358 0.077841 0.079003 0.086192 0.097929 0.101679 0.104423 0.106313 0.113056 0.119898 0.122441 0.128456 0.130167 0.134818 0.139307 0.143617 0.149084 0.154491 0.155164 0.161616 0.164949 0.168530 0.176554 0.180565 0.181566 0.186556 0.190227 0.192149 0.196943 0.202280 0.207825 0.213560 0.218869 0.220653 0.221805 0.228523 0.232941 0.247938 0.252822 0.260168 0.261031 0.272932 0.279941 0.287569 0.291740 0.296710 0.303324 0.307038 0.313327 0.317809 0.325839 0.327400 0.337786 0.341800 0.344548 0.349408 0.350551 0.355981 0.362081 0.365061 0.367710 0.372866 0.377447 0.380929 0.387646 0.390273 0.393391 0.398106 0.403131 0.408566 0.415116 0.418695 0.421878 0.427584 0.435214 0.443636 0.447181 0.450057 0.457023 0.467700 0.473984 0.478200 0.497403 0.503480 0.508274 0.523916 0.532410 0.538559 0.544421 0.550129 0.558805 0.572158 0.575028 0.584446 0.599195 0.607863 0.614798 0.620636 0.632057 0.646503 0.655997 0.672520 0.675528 0.687321 0.702744 0.710052 0.728877 0.738339 0.753906 0.767226 0.771589 0.793932 0.812593 0.837927 0.846254 0.851374 0.857386 0.870773 0.879545 0.895834 0.901905 0.909167 0.924501 0.929851 0.946573 0.953938 0.955533 0.967550 0.974960 0.990705 0.996867 1.014716 1.019599 1.032689 1.042215 1.049434 1.064001 1.072717 1.087198 1.094701 1.109083 1.117133 1.129052 1.146968 1.150074 1.162451 1.173001 1.176388 1.188505 1.206907 1.219427 1.234394 1.247249 1.255808 1.302112 1.305922 1.348842 1.375953 1.395525 1.459765 1.497367 1.540649 1.543841 1.664681 1.706129 1.757448 5.151715 5.206075 5.333875 7.587525 22.289013 22.350436 22.515120 22.539386 22.548208 22.571763 22.589998 22.594010 22.598927 22.630644 22.649764 22.676224 22.685777 22.696095 22.700653 22.703289 22.716539 22.791970 22.795706 31.539507 31.571351 41.500642 41.530981 191.864883 121.095816 29.117446 29.116971 22.048535 22.049566 15.955323 15.955431 15.954090 15.957967 15.954982 15.955658 15.953840 15.953783 15.955005 15.955315 15.956994 15.954363 15.955790 15.957551 15.955832 15.957892 15.956709 15.953522 15.957630 18.392390 17.450607 17.461210 17.472704 2.507857 2.671903 1.645870 1.740175 1.622720 1.537025 1.739279 1.652837 1.603538 1.678616 1.535550 1.650455 1.663771 1.853506 1.582821 1.622776 1.480685 1.550176 1.460381 1.676738 1.526793 1.639430 1.351792 1.614544 1.188414 1.240236 1.514070 1.332231 1.305406 1.074210 1.156717 1.340573 1.303871 1.328660 1.288437 1.189375 1.363077 1.305387 1.396785 1.806020 1.227150 1.271071 1.371886 1.280728 1.568350 1.322029 1.570702 1.707870 1.698775 1.778394 1.158071 1.596018 1.446414 1.573731 1.496408 1.711997 1.484921 1.242204 1.378946 1.720798 1.785696 1.745176 1.638846 1.520411 1.415529 1.512753 1.786056 1.554013 2.501271 1.980237 1.477437 1.535517 1.344756 1.470319 1.594966 1.377367 1.401095 1.760523 1.559070 1.253125 1.311995 1.377604 1.153454 1.071014 1.296070 1.502641 1.444830 1.441757 1.436649 1.367134 1.533930 1.389523 1.361968 1.596957 1.487135 1.431070 1.610001 1.417070 1.446701 1.334513 1.291952 1.429762 1.469670 1.326918 1.585346 1.292459 1.451155 1.341752 1.263794 1.381816 1.471330 1.414987 1.355702 1.462226 1.615576 1.436302 1.560607 1.603569 1.740525 1.611354 1.654266 1.617118 1.906625 1.591293 1.901122 1.865835 1.653615 1.805644 1.841089 2.092409 1.682721 2.012481 2.072677 1.900660 1.944974 2.007664 1.795688 1.787946 2.212038 1.955142 1.910583 2.262317 2.309216 2.030569 1.890048 2.297235 2.130495 1.865737 2.199635 2.054599 2.069619 2.066043 1.904947 2.137538 1.911171 2.366412 2.068224 1.980591 2.147551 2.056296 2.147542 2.188374 2.110080 2.411924 2.066894 2.611078 3.340905 2.645567 2.581776 2.289977 2.599759 2.431445 2.618856 2.309067 2.230549 2.345523 2.308254 2.355545 2.258973 2.542072 2.527751 2.294228 2.460098 2.566962 2.727464 2.736913 2.519849 2.916714 3.026935 2.748015 2.625778 2.645612 2.901716 2.936832 2.857847 2.943269 2.775169 2.855655 2.707688 2.846210 2.939900 2.971448 2.965601 2.906492 2.685151 2.871308 2.806085 2.825962 2.849509 2.871969 2.813735 2.807783 2.759053 2.896477 2.793302 2.718031 2.679374 2.875523 2.708028 2.774122 2.918323 2.758904 2.887039 3.004085 2.925376 2.803878 2.909159 2.904891 2.979784 3.041242 3.168157 3.532645 3.360791 4.034227 4.934680 5.059701 13.852659 13.855234 13.884048 29.852728 57.407500 57.405482 57.402411 57.410521 57.406837 57.405154 57.404396 57.400141 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30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 S 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AuxInfo=1/0/N:15,20,22,17,19,9,10,7,8,11,18,21,13,12,6,23,24,14,16,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:46SOONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s1s12;s5;s1s13;s12;s13;s14;s17;s16;s19s20;s2s18;s3s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s19;s20;s21;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000043515 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2804999999998 0 1 AuxInfo=1/0/N:15,20,22,17,19,9,10,7,8,11,18,21,13,12,6,23,24,14,16,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:46SOONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s1s12;s5;s1s13;s12;s13;s14;s17;s16;s19s20;s2s18;s3s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s19;s20;s21;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17934.inp" -scrdir="/scratch/" chk=000043515-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 000043515 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000453 0.000104 0.071918 0.025339 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.942792e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2251.1138568544 292 676 292 91 91 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 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4.763799 4.879176 4.886164 4.759315 2.637753 3.100580 3.093892 2.633672 7.023027 7.842756 1.799977 1.800369 0.000000 5.062852 8.774845 9.226357 3.765842 6.024646 2.696966 4.750352 3.751534 6.023993 5.272335 3.762627 2.164571 5.094161 3.421157 7.448440 5.560089 1.097052 6.266381 3.899131 2.175514 6.977298 3.432543 7.540356 7.856823 2.201234 4.558359 5.187135 3.469817 3.445693 6.510280 6.801590 5.616531 5.779884 4.179616 3.576169 7.675527 8.073801 7.951496 0.000000 5.110158 2.778792 4.611638 4.362106 6.282198 4.035554 3.959114 5.840521 4.932114 6.535714 2.657317 5.158418 2.174155 5.523151 7.366512 3.422552 6.219505 1.098771 6.805250 7.386802 3.897570 7.642500 2.166237 3.436070 4.445425 4.450105 2.910438 6.358370 6.259817 4.803428 5.097537 7.608339 6.518668 2.213585 3.182494 8.325798 7.466516 7.435415 6.316820 0.000000 2.787038 8.490250 7.482174 5.245333 7.503564 4.764333 6.669960 5.387522 7.398207 6.265395 5.184049 3.448490 5.211969 2.174367 8.546248 4.386718 3.897286 6.542363 1.095407 3.435523 5.194601 2.177568 7.106304 6.525474 5.568100 7.317185 6.867217 4.499483 6.107673 7.097111 8.455405 6.682390 5.832147 6.275604 4.903180 8.850460 9.470309 8.387328 4.994291 7.302108 0.000000 5.750450 10.467872 10.473330 5.689098 7.887306 4.713174 6.939209 5.428704 8.061754 6.805624 5.635943 3.461975 6.713367 3.927742 9.195409 6.784212 2.179135 8.016628 3.437423 1.095185 8.103226 2.182562 9.148675 9.194315 4.584263 6.917130 7.385732 4.686417 5.313917 8.374565 8.969672 6.933751 7.099175 6.301880 5.163552 9.271513 9.986365 9.564044 2.506953 8.249338 4.346675 0.000000 2.745662 4.525970 2.631815 5.066591 6.650646 5.327523 5.641356 6.001448 5.819195 6.165399 4.814671 5.407748 3.464728 4.507890 7.304161 2.194913 6.763923 3.893094 5.294377 7.322173 1.094496 6.682555 3.412684 2.146078 6.427051 6.717291 5.259632 5.913401 7.037437 4.923278 6.549356 7.077425 5.349659 5.590832 5.191843 8.095678 7.900046 6.732938 7.543645 4.991811 5.023879 8.413717 0.000000 4.899298 10.350637 9.744881 6.248254 8.495339 5.476463 7.691882 6.076695 8.614024 7.208394 6.181583 3.951251 6.759885 3.447067 9.655844 6.333933 3.436747 8.129163 2.173594 2.184432 7.394832 1.095419 8.972834 8.652341 5.850152 8.021246 8.046397 5.100130 6.402373 8.605574 9.648412 7.384316 7.110291 7.128753 5.692076 9.775105 10.578908 9.740049 4.346117 8.653354 2.504136 2.525619 7.399846 0.000000 6.582029 0.986548 3.700829 6.373104 7.751607 6.336372 5.802039 7.817622 6.289592 8.181984 5.007520 7.384958 4.029228 7.471972 8.514848 4.740647 8.556170 2.614401 8.695504 9.648419 4.424027 9.710825 2.006459 3.237201 6.853068 6.411014 4.720492 8.362348 8.363647 5.875607 6.223878 9.286501 7.965347 4.676545 5.476948 9.580258 8.459491 8.360878 8.743415 2.469491 8.971993 10.567464 5.357333 10.666570 0.000000 5.930855 2.171884 0.993369 6.979156 8.163217 7.226435 6.809970 8.239173 6.889255 8.300705 6.158082 7.883470 4.682409 7.419462 8.655008 4.412407 9.240071 3.851399 8.435655 10.082011 3.239452 9.719160 2.456765 1.957174 8.101775 7.761021 5.970645 8.545956 9.101113 6.028813 7.093027 9.353917 7.680604 6.366323 6.621841 9.677556 8.819364 8.116163 9.753211 4.560151 8.342047 11.131231 3.593793 10.536305 3.133440 0.000000 C19H22N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:15,20,22,17,19,9,10,7,8,11,18,21,13,12,6,23,24,14,16,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:46SOONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s1s12;s5;s1s13;s12;s13;s14;s17;s16;s19s20;s2s18;s3s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s19;s20;s21;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2548678 0.1838223 0.1308186 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= 18528 NPrTT= 93234 LenC2= 16229 LenP2D= 50426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.50D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 282 282 282 282 282 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1393.41921343973 -1393.51542033569 -0.096206895956 -1393.77228820398 -0.256867868295 -1393.77966305880 -0.007374854823 -1393.79462373639 -0.014960677584 -1393.79602682198 -0.001403085591 -1393.79611364877 -0.000086826795 -1393.79612492421 -0.000011275438 -1393.79612743217 -0.000002507955 -1393.79656137637 -0.000433944208 -1393.79656265328 -0.000001276908 -1393.79656245932 0.000000193967 -1393.79656278508 -0.000000325763 -1393.79656279643 -0.000000011350 -1393.79656279811 -0.000000001681 -1393.79656279836 -0.000000000255 -1393.79656279835 0.000000000018 -1393.79656279836 -0.000000000018 -1393.79656280 18 1.387763942969e+03 -7.767492994001e+03 2.734818631380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855769. IVT= 279006 IEndB= 279006 NGot= 4160749568 MDV= 3245470532 LenX= 3245470532 LenY= 3245384827 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= 42778 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590315. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 6.41D+02 1.01D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 8.61D+01 2.49D+00. 138 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 7.12D-01 1.06D-01. 138 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 4.46D-04 1.41D-03. 92 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 5.81D-08 2.23D-05. 9 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 6.04D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 2.38D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 656 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.257 -35.228 199.809 5.531 16.720 209.005 586.758 -71.354 299.721 31.354 61.790 451.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4515S 2017-05-11T20:17:22.000+02:00 -88.08900 -18.80874 -18.78605 -13.98482 -13.97997 -9.96930 -9.96571 -9.93998 -9.93801 -9.93760 -9.92030 -9.91994 -9.91390 -9.91157 -9.91124 -9.91098 -9.90997 -9.90944 -9.90930 -9.90718 -9.90716 -9.90699 -9.90491 -9.90323 -7.69043 -5.71414 -5.70810 -5.69962 -0.98783 -0.95956 -0.85377 -0.81993 -0.79116 -0.78323 -0.72325 -0.72021 -0.69425 -0.68417 -0.67967 -0.66091 -0.63876 -0.62165 -0.59103 -0.57623 -0.56828 -0.55846 -0.54967 -0.53096 -0.51958 -0.49748 -0.48112 -0.47732 -0.46133 -0.44460 -0.43245 -0.41993 -0.41229 -0.40361 -0.40285 -0.39937 -0.39435 -0.39119 -0.38660 -0.38156 -0.37726 -0.36828 -0.36193 -0.35089 -0.34810 -0.34278 -0.33734 -0.32924 -0.32552 -0.32063 -0.31472 -0.31364 -0.30767 -0.30001 -0.29827 -0.29779 -0.29219 -0.28352 -0.28046 -0.27520 -0.24766 -0.22778 -0.22380 -0.19401 -0.17143 -0.15892 -0.15510 -0.04855 -0.04349 -0.03558 -0.01957 0.00812 0.02451 0.02530 0.06837 0.07785 0.07900 0.08619 0.09793 0.10167 0.10442 0.10631 0.11306 0.11990 0.12244 0.12845 0.13016 0.13482 0.13931 0.14361 0.14909 0.15449 0.15517 0.16161 0.16496 0.16853 0.17657 0.18057 0.18156 0.18656 0.19022 0.19215 0.19694 0.20229 0.20781 0.21356 0.21888 0.22065 0.22180 0.22852 0.23293 0.24794 0.25284 0.26017 0.26103 0.27293 0.27995 0.28757 0.29174 0.29668 0.30337 0.30705 0.31335 0.31781 0.32585 0.32740 0.33779 0.34182 0.34454 0.34943 0.35054 0.35600 0.36209 0.36506 0.36771 0.37288 0.37746 0.38094 0.38765 0.39030 0.39339 0.39811 0.40313 0.40855 0.41512 0.41872 0.42190 0.42758 0.43524 0.44364 0.44718 0.45011 0.45703 0.46776 0.47399 0.47822 0.49742 0.50351 0.50828 0.52391 0.53243 0.53857 0.54443 0.55011 0.55882 0.57221 0.57507 0.58445 0.59922 0.60788 0.61480 0.62064 0.63205 0.64651 0.65600 0.67253 0.67555 0.68731 0.70277 0.71006 0.72886 0.73834 0.75391 0.76722 0.77160 0.79394 0.81262 0.83787 0.84624 0.85138 0.85743 0.87077 0.87954 0.89584 0.90190 0.90916 0.92449 0.92985 0.94657 0.95393 0.95553 0.96752 0.97500 0.99072 0.99685 1.01473 1.01958 1.03271 1.04222 1.04945 1.06401 1.07274 1.08721 1.09474 1.10908 1.11714 1.12904 1.14695 1.15008 1.16245 1.17300 1.17643 1.18850 1.20692 1.21941 1.23441 1.24726 1.25582 1.30212 1.30592 1.34885 1.37595 1.39552 1.45977 1.49736 1.54064 1.54385 1.66470 1.70612 1.75743 5.15173 5.20611 5.33391 7.58754 22.28901 22.35044 22.51512 22.53938 22.54821 22.57176 22.59000 22.59401 22.59893 22.63065 22.64977 22.67623 22.68578 22.69610 22.70065 22.70329 22.71654 22.79197 22.79571 31.53951 31.57136 41.50064 41.53098 191.86491 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.158514 -0.486719 -0.430762 -0.099531 -0.060115 -0.159983 -0.354965 -0.346945 -0.394961 -0.398912 -0.650007 0.562417 0.756454 -0.349024 -0.614205 -0.370550 -0.453232 -0.589553 -0.273000 -0.240323 -0.381820 -0.238682 0.155723 0.140309 0.191676 0.184548 0.222722 0.227087 0.184293 0.196535 0.200838 0.203082 0.196257 0.227984 0.249887 0.221342 0.219901 0.188984 0.239437 0.225016 0.253239 0.230055 0.271269 0.231655 0.371012 0.383048 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O N N C C C C C C C C C C C C C C C C C C C 0.158514 -0.115707 -0.047714 -0.099531 -0.060115 0.031694 0.052305 0.064435 0.002413 0.000428 -0.172136 0.562417 0.756454 -0.349024 0.016023 -0.370550 -0.213794 -0.364537 -0.019761 -0.010268 -0.110551 -0.007027 0.155723 0.140309 0.00000 9.00611976e-02 2.71735310e-01 1.52043975e+00 3.26257201e+02 -3.52275291e+01 1.99808734e+02 5.53107429e+00 1.67196093e+01 2.09004668e+02 -11.1159 -3.8250 0.0013 0.0016 0.0018 7.5741 18.8398 27.4482 43.6306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2584 26.8194 43.4789 63.5039 71.7302 101.9001 134.3413 149.4984 163.1103 196.1353 202.6381 223.6722 233.9965 241.1186 248.0457 258.3594 269.0538 277.5042 283.7351 305.5054 330.1759 353.0804 367.5723 391.8650 396.6929 410.6593 424.3658 433.7846 465.3600 476.1699 479.1695 483.2295 520.5793 563.7916 600.8942 611.7294 616.7061 621.1538 658.8048 677.0617 696.8507 716.6914 745.3881 758.5696 769.0936 782.5898 804.6519 821.8832 843.6460 847.0427 866.3601 877.1705 922.4617 944.0269 954.6867 962.1072 986.3899 1001.9823 1013.1020 1029.9058 1046.5754 1047.3703 1055.1021 1077.4844 1079.7384 1085.6341 1115.5791 1126.7328 1138.9006 1147.4312 1149.9167 1167.2574 1171.9743 1176.8869 1184.0041 1195.1268 1201.5078 1221.1489 1237.1054 1255.4834 1258.6127 1275.4270 1282.4359 1287.6404 1304.2003 1308.1928 1337.7178 1343.1005 1356.6202 1362.9222 1373.6613 1377.1510 1388.3242 1403.1670 1408.9302 1426.1667 1427.8869 1448.8816 1451.0026 1458.9147 1462.7801 1465.9225 1473.7590 1476.0815 1481.3599 1513.9780 1578.4470 1595.4856 1605.5782 1626.9059 2796.1958 2841.9636 2850.2360 2856.7513 2860.5593 2874.1159 2981.9054 3015.6622 3020.9702 3026.7999 3027.9051 3058.3972 3061.3504 3073.5497 3101.9066 3116.8134 3132.6506 3146.4323 3156.7336 3165.1210 3529.8740 3623.2730 6.3136 4.5356 3.3016 4.3016 5.3395 4.1438 4.7696 5.9202 5.2366 3.3165 3.8344 1.2713 2.0882 1.9656 2.2134 3.3822 3.1009 4.0342 3.7863 2.9073 2.5754 2.8199 5.9162 3.5633 3.3063 3.8133 5.3068 2.8427 4.5060 1.2235 2.9154 3.3791 3.8591 4.1640 2.9069 5.3863 4.1820 6.0418 5.9175 4.9531 3.7175 3.8121 2.5540 3.4144 1.5665 4.0446 3.9001 2.0266 2.7493 1.5450 1.4588 1.4001 2.4396 2.4251 1.5721 2.5841 1.3311 2.8805 2.7271 5.4707 1.8147 2.1156 2.2521 1.6923 1.7160 2.1112 1.8480 1.7470 2.2625 2.8855 3.2371 1.4015 1.1407 1.9924 1.4415 1.1286 1.6919 2.0534 1.4922 1.5440 1.7053 1.3968 1.8022 1.5833 1.4358 1.6311 1.5476 1.3262 1.4832 1.7827 1.4799 2.4965 1.6557 7.1136 2.3170 2.0353 1.1759 1.0794 1.0781 1.0732 1.1037 2.2349 1.1208 1.1479 1.0550 3.4160 6.4015 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