Gaussian 09 GINC-KIMIK2062 CBGUSER 000145965 EM64L-G09RevD.01 21-Jul-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 276.27099999999984 1 1 AuxInfo=1/0/N:16,19,4,21,20,5,6,18,17,15,14,7,8,10,13,11,12,9,3,2,1/E:(6,7)(12,13)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:44SNNCCCCCC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s2;s9;s3s10;s3;s12;s11;s13s14;s3;s12;s13;s1;s17;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30168.inp" -scrdir="/scratch/" chk=000145965.chk nprocshared=4 mem=3GB #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 000145965 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 32 14 14 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 1 31.9720718 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 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 1.0078250 0 2 2 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 9 19 7 8 9 11 12 16 5 6 22 23 7 24 25 8 26 27 28 29 30 31 10 11 32 14 13 17 15 18 15 33 34 35 36 37 20 38 21 39 40 41 42 21 43 44 1.7726 1.8083 1.4637 1.4639 1.3646 1.3331 1.3464 1.475 1.5278 1.5276 1.0955 1.0969 1.5276 1.0957 1.0973 1.5275 1.0972 1.0956 1.0968 1.0952 1.0951 1.0977 1.352 1.4703 1.0873 1.3786 1.4125 1.3984 1.4014 1.4037 1.3907 1.0858 1.0874 1.088 1.0944 1.0951 1.3942 1.0847 1.3966 1.0878 1.0933 1.0923 1.0932 1.3945 1.0863 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 11 11 12 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 2 2 2 5 5 28 2 2 2 6 6 30 1 1 2 9 9 11 3 3 10 3 3 13 12 12 15 11 11 15 13 13 14 3 3 3 35 35 36 12 12 20 13 13 21 1 1 1 40 40 41 17 17 21 18 18 20 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 19 8 9 9 12 16 16 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 2 10 10 11 32 32 10 14 14 13 17 17 15 18 18 15 33 33 14 34 34 35 36 37 36 37 37 20 38 38 21 39 39 40 41 42 41 42 42 21 43 43 20 44 44 100.3475 115.3512 122.2411 122.2486 122.5192 117.9215 119.5593 110.7808 109.8756 109.5369 109.8773 109.5535 107.1432 111.3099 109.7917 109.1391 109.868 109.4663 107.1703 111.3265 109.2256 109.7421 109.4394 109.8244 107.1881 109.9097 109.4156 112.9366 109.9217 107.3841 107.2047 109.9191 113.3419 108.5962 109.4611 109.5418 105.858 121.1662 114.9995 123.8058 125.4985 121.0057 113.4588 119.7993 121.4059 118.7948 118.9903 120.5872 120.4225 118.5544 118.8506 122.5949 118.3658 121.9237 119.7103 120.1643 120.6689 119.1668 115.1935 107.9674 108.1283 108.4117 105.7448 111.4386 119.9293 123.3459 116.7225 120.4099 120.5923 118.9977 109.0237 111.1092 110.7085 108.2288 108.4128 109.2825 120.1545 119.9734 119.872 120.2332 119.8671 119.8997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 9 9 9 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 12 12 16 16 11 11 16 16 11 11 11 12 12 12 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 2 2 9 9 32 32 3 3 10 10 3 3 17 17 3 3 13 13 12 12 18 18 12 12 15 15 11 11 33 33 12 12 38 38 13 13 39 39 17 17 43 43 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 9 9 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 2 10 40 41 42 5 28 29 5 28 29 6 30 31 6 30 31 1 10 1 10 10 14 10 14 13 17 13 17 35 36 37 35 36 37 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 11 32 11 32 3 14 3 14 15 33 15 33 15 18 15 18 20 38 20 38 14 34 14 34 21 39 21 39 13 34 13 34 21 43 21 43 20 44 20 44 18 44 18 44 -58.1333 119.9964 -172.5318 68.2726 -53.3534 56.9205 -63.8702 176.8091 -127.5702 111.6391 -7.6816 -56.8934 -179.736 62.9283 127.5977 4.7551 -112.5806 -32.0335 150.0064 143.1673 -34.7928 -179.929 0.0097 0.0602 179.9988 0.0175 -179.9999 -179.9714 0.0111 -6.5162 114.7822 -124.5218 173.4733 -65.2284 55.4677 53.8044 175.6796 -67.1273 175.3977 -62.727 54.466 -67.1597 54.7155 171.9086 -53.7815 67.1846 -175.5789 -175.3739 -54.4077 62.8287 67.1728 -171.8611 -54.6246 -53.9216 66.5637 -177.1321 -175.7526 -55.2673 61.0369 66.8181 -172.6965 -56.3923 53.8709 178.9714 -65.3739 -66.9699 58.1306 173.7853 175.6205 -59.279 56.3757 1.9282 179.5697 -179.9977 -2.3563 -90.8656 89.1942 91.3381 -88.6022 -0.0281 -179.9115 179.9111 0.0278 -0.0252 179.9503 179.9922 -0.0323 -179.9587 0.6122 0.0236 -179.4055 0.0067 179.9808 -179.9678 0.0063 0.0229 -179.9987 179.9973 -0.0243 0.0193 -179.9552 179.9053 -0.0691 -0.0051 -179.8826 179.4609 -0.4165 -0.0048 179.9621 -179.9836 -0.0167 -0.0043 -179.9712 179.8733 -0.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 264 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 13539 LenP2D= 42276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.22D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00615 0.00637 0.00659 0.00750 0.01061 0.01401 0.01722 0.01877 0.01898 0.02028 0.02030 0.02083 0.02096 0.02104 0.02137 0.02146 0.02149 0.02153 0.02163 0.02167 0.02275 0.02295 0.02337 0.02424 0.02709 0.03004 0.04045 0.04303 0.04370 0.04520 0.04923 0.05018 0.05590 0.05948 0.06171 0.06310 0.06929 0.07413 0.07677 0.07928 0.08035 0.08220 0.08308 0.09192 0.09385 0.09473 0.09733 0.10417 0.12034 0.12306 0.14172 0.15632 0.15908 0.15958 0.15987 0.15993 0.15995 0.16000 0.16000 0.16011 0.16019 0.16073 0.16103 0.16258 0.16670 0.21140 0.22021 0.22356 0.22455 0.22531 0.22786 0.24321 0.24444 0.24642 0.24844 0.25290 0.25328 0.26288 0.27574 0.28256 0.28799 0.29035 0.29862 0.33031 0.33955 0.33970 0.33987 0.33997 0.34019 0.34058 0.34156 0.34180 0.34182 0.34229 0.34274 0.34404 0.34424 0.34445 0.34496 0.34757 0.34989 0.35077 0.35114 0.35206 0.35235 0.35246 0.35269 0.35366 0.35467 0.35538 0.36947 0.39008 0.41257 0.42029 0.44355 0.44696 0.45417 0.46046 0.46281 0.46677 0.48277 0.54016 0.54431 0.55516 0.62460 RFO step: Lambda=-7.47466766D-07. 1 2 3 0.00216303 0.00000348 0.00000000 0.00000128 0.00000027 0.00000027 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 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 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 3.47938 3.58572 2.81905 2.82312 2.59145 2.63377 2.68188 2.80144 2.92047 2.92343 2.08697 2.09554 2.93001 2.08952 2.09249 2.92057 2.09357 2.08909 2.09386 2.08088 2.08207 2.09538 2.66497 2.72099 2.07275 2.72619 2.72016 2.68809 2.71514 2.69534 2.61203 2.06508 2.06905 2.07644 2.08364 2.08250 2.65428 2.06330 2.64475 2.06999 2.08013 2.07563 2.07897 2.68873 2.06853 2.06678 1.79349 1.97243 2.16881 2.12271 2.12691 2.10718 2.04624 1.93147 1.92207 1.91288 1.92560 1.90847 1.86204 1.95312 1.93080 1.92039 1.88783 1.90024 1.86909 1.92254 1.91953 1.93276 1.91919 1.89866 1.87040 1.92432 1.89371 1.90308 1.92093 1.91706 1.90439 1.94880 1.90017 1.86465 1.95861 1.90442 1.88373 2.07798 2.06496 2.13396 2.28615 2.00697 1.97478 2.18396 2.05012 2.04805 2.08367 2.11676 2.08271 2.06679 2.08544 2.13093 2.12759 2.04506 2.10947 2.09770 2.08274 2.10236 1.89999 1.94234 1.90195 1.90022 1.89953 1.91926 2.09223 2.11626 2.07438 2.10603 2.07196 2.10519 1.83397 1.94003 1.92167 1.91363 1.92232 1.93008 2.11440 2.08042 2.08834 2.08551 2.10319 2.09447 -0.83326 2.42580 -2.91573 1.29878 -0.84616 0.98124 -1.12363 3.08726 -1.95308 2.22524 0.15295 -1.00712 3.10395 1.07381 1.93338 -0.23874 -2.26888 -0.51457 2.50470 2.85135 -0.41257 3.00551 -0.18678 -0.21955 2.87134 0.14036 -3.01212 -2.92054 0.21016 -0.22929 1.86511 -2.29871 2.83258 -1.35621 0.76316 0.94407 3.05049 -1.17094 3.07779 -1.09897 0.96278 -1.16209 0.94433 3.00608 -0.93905 1.17905 -3.04011 -3.07071 -0.95261 1.11142 1.16973 -2.99535 -0.93133 -0.94981 1.13865 -3.04743 -3.08102 -0.99256 1.10454 1.17681 -3.01792 -0.92082 0.96830 3.10733 -1.08891 -1.15000 0.98903 3.07597 3.08977 -1.05438 1.03257 -0.34998 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0.00008 -0.00022 -0.00031 0.00012 0.00002 -0.00024 0.00026 -0.00006 -0.00004 0.00007 0.00005 0.00012 0.00004 -0.00018 0.00001 -0.00003 0.00051 -0.00049 -0.00041 0.00010 0.00013 -0.00011 0.00025 -0.00029 0.00004 -0.00003 0.00004 -0.00002 0.00002 -0.00004 0.00002 0.00021 -0.00027 0.00005 -0.00006 -0.00002 0.00008 -0.00007 0.00010 -0.00007 -0.00012 0.00029 -0.00013 0.00003 -0.00016 0.00013 0.00003 -0.00005 0.00002 0.00006 0.00036 0.00026 -0.00024 -0.00015 -0.00027 -0.00006 0.00012 -0.00006 0.00006 0.00000 -0.00006 -0.00302 0.00063 0.00066 0.00073 0.00065 0.00022 0.00043 0.00034 0.00023 0.00044 0.00036 0.00014 0.00025 0.00021 0.00015 0.00026 0.00022 0.00316 -0.00064 0.00317 -0.00063 -0.00120 -0.00136 -0.00132 -0.00148 0.00122 0.00093 0.00135 0.00107 0.00138 0.00125 0.00111 0.00125 0.00112 0.00098 -0.00011 -0.00020 0.00000 -0.00029 -0.00037 -0.00017 -0.00035 -0.00044 -0.00023 0.00033 0.00027 0.00055 0.00040 0.00034 0.00063 0.00047 0.00041 0.00069 -0.00019 -0.00051 -0.00049 -0.00022 -0.00054 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0.00011 -0.00002 -0.00006 -0.00005 0.00010 0.00015 0.00014 0.00008 -0.00021 -0.00027 0.00010 0.00005 -0.00024 0.00019 -0.00006 -0.00002 0.00007 0.00007 0.00004 0.00000 -0.00019 0.00006 0.00003 0.00044 -0.00038 -0.00050 0.00012 0.00005 -0.00009 0.00019 -0.00026 0.00006 -0.00004 0.00008 -0.00004 0.00003 -0.00002 0.00000 0.00019 -0.00027 0.00006 -0.00006 -0.00002 0.00008 -0.00009 0.00007 -0.00004 -0.00009 0.00026 -0.00010 0.00004 -0.00013 0.00009 0.00003 -0.00005 0.00003 -0.00002 0.00030 0.00027 -0.00020 -0.00012 -0.00023 -0.00005 0.00012 -0.00007 0.00004 0.00001 -0.00006 -0.00285 0.00116 0.00076 0.00086 0.00075 0.00000 0.00020 0.00014 0.00038 0.00057 0.00051 0.00029 0.00046 0.00040 -0.00003 0.00014 0.00008 0.00320 -0.00096 0.00358 -0.00058 -0.00104 -0.00128 -0.00115 -0.00139 0.00105 0.00084 0.00119 0.00097 0.00116 0.00103 0.00092 0.00103 0.00091 0.00080 -0.00003 -0.00009 0.00009 -0.00021 -0.00027 -0.00008 -0.00026 -0.00032 -0.00013 0.00021 0.00013 0.00040 0.00030 0.00022 0.00049 0.00035 0.00027 0.00054 -0.00009 -0.00039 -0.00035 -0.00013 -0.00044 -0.00039 -0.00019 -0.00050 -0.00045 -0.00035 -0.00039 -0.00043 -0.00048 -0.00052 -0.00056 -0.00033 -0.00037 -0.00041 -0.00368 -0.00319 0.00039 0.00088 0.00254 0.00279 0.00204 0.00229 0.00070 0.00035 0.00048 0.00013 -0.00017 0.00005 0.00004 0.00026 -0.00016 -0.00020 -0.00037 -0.00041 -0.00039 -0.00025 -0.00062 -0.00048 -0.00005 0.00003 0.00018 0.00026 0.00012 -0.00002 0.00050 0.00035 0.00028 0.00034 0.00031 0.00037 -0.00005 -0.00005 -0.00013 -0.00013 -0.00006 -0.00006 -0.00012 -0.00012 3.47929 3.58566 2.81902 2.82302 2.59111 2.63392 2.68220 2.80149 2.92047 2.92331 2.08699 2.09553 2.93006 2.08950 2.09246 2.92068 2.09353 2.08912 2.09385 2.08094 2.08209 2.09543 2.66533 2.72099 2.07277 2.72644 2.72017 2.68825 2.71520 2.69538 2.61189 2.06512 2.06906 2.07633 2.08366 2.08257 2.65425 2.06321 2.64470 2.07000 2.08015 2.07554 2.07899 2.68873 2.06854 2.06679 1.79448 1.97248 2.16889 2.12251 2.12686 2.10696 2.04650 1.93152 1.92206 1.91289 1.92544 1.90862 1.86200 1.95305 1.93091 1.92038 1.88777 1.90019 1.86920 1.92269 1.91967 1.93284 1.91898 1.89839 1.87050 1.92437 1.89346 1.90327 1.92087 1.91705 1.90446 1.94886 1.90021 1.86465 1.95842 1.90448 1.88377 2.07842 2.06459 2.13346 2.28627 2.00702 1.97469 2.18415 2.04986 2.04811 2.08362 2.11684 2.08267 2.06682 2.08542 2.13093 2.12778 2.04479 2.10953 2.09765 2.08272 2.10243 1.89990 1.94241 1.90191 1.90013 1.89979 1.91916 2.09227 2.11613 2.07448 2.10606 2.07191 2.10521 1.83396 1.94033 1.92194 1.91342 1.92220 1.92985 2.11435 2.08053 2.08827 2.08555 2.10320 2.09441 -0.83611 2.42696 -2.91497 1.29964 -0.84540 0.98124 -1.12344 3.08740 -1.95270 2.22581 0.15346 -1.00682 3.10441 1.07421 1.93335 -0.23861 -2.26880 -0.51137 2.50374 2.85493 -0.41315 3.00447 -0.18806 -0.22071 2.86995 0.14141 -3.01129 -2.91935 0.21113 -0.22813 1.86614 -2.29778 2.83361 -1.35531 0.76396 0.94403 3.05040 -1.17085 3.07758 -1.09924 0.96270 -1.16236 0.94401 3.00595 -0.93884 1.17918 -3.03971 -3.07041 -0.95239 1.11191 1.17008 -2.99508 -0.93079 -0.94990 1.13826 -3.04778 -3.08115 -0.99300 1.10415 1.17661 -3.01842 -0.92127 0.96795 3.10694 -1.08934 -1.15049 0.98850 3.07541 3.08944 -1.05475 1.03216 -0.35366 2.58574 2.91345 -0.43032 -0.70439 2.48809 2.63645 -0.45425 0.11222 -3.07898 -3.07626 0.01573 -0.01292 3.12167 3.13956 -0.00903 -3.12434 0.04434 0.00615 -3.10835 -0.05990 3.11158 3.08889 -0.02282 0.00332 -3.13981 3.13765 -0.00549 0.01038 3.12174 -3.07979 0.03157 0.00248 -3.13075 3.11763 -0.01560 0.00525 3.14030 -3.13477 0.00027 -0.00827 3.13984 3.12493 -0.01015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000038 0.007404 0.002163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.257458e-06 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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 9 19 7 8 9 11 12 16 5 6 22 23 7 24 25 8 26 27 28 29 30 31 10 11 32 14 13 17 15 18 15 33 34 35 36 37 20 38 21 39 40 41 42 21 43 44 1.8412 1.8975 1.4918 1.4939 1.3713 1.3937 1.4192 1.4825 1.5454 1.547 1.1044 1.1089 1.5505 1.1057 1.1073 1.5455 1.1079 1.1055 1.108 1.1012 1.1018 1.1088 1.4102 1.4399 1.0969 1.4426 1.4394 1.4225 1.4368 1.4263 1.3822 1.0928 1.0949 1.0988 1.1026 1.102 1.4046 1.0919 1.3995 1.0954 1.1008 1.0984 1.1001 1.4228 1.0946 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 9 7 7 8 11 11 12 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 2 2 2 5 5 28 2 2 2 6 6 30 1 1 2 9 9 11 3 3 10 3 3 13 12 12 15 11 11 15 13 13 14 3 3 3 35 35 36 12 12 20 13 13 21 1 1 1 40 40 41 17 17 21 18 18 20 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 19 8 9 9 12 16 16 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 2 10 10 11 32 32 10 14 14 13 17 17 15 18 18 15 33 33 14 34 34 35 36 37 36 37 37 20 38 38 21 39 39 40 41 42 41 42 42 21 43 43 20 44 44 102.7592 113.0121 124.2634 121.6223 121.8628 120.7325 117.2408 110.6649 110.1266 109.5997 110.3285 109.3473 106.6869 111.9055 110.6265 110.0305 108.165 108.8759 107.0911 110.1536 109.9807 110.7392 109.9616 108.7852 107.1658 110.2551 108.5014 109.0386 110.0612 109.8396 109.1135 111.6578 108.8716 106.8367 112.2199 109.1153 107.93 119.0595 118.3136 122.2669 130.9869 114.9911 113.1465 125.1317 117.4634 117.3448 119.3854 121.2814 119.3302 118.4182 119.487 122.0934 121.9019 117.1732 120.8637 120.1895 119.3322 120.4561 108.8616 111.288 108.9735 108.8744 108.835 109.9653 119.876 121.2528 118.8534 120.6669 118.7147 120.6184 105.0789 111.1555 110.1034 109.6426 110.1407 110.5853 121.146 119.1992 119.653 119.4909 120.5039 120.0041 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 19 19 9 9 9 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 12 12 16 16 11 11 16 16 11 11 11 12 12 12 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 2 2 9 9 32 32 3 3 10 10 3 3 17 17 3 3 13 13 12 12 18 18 12 12 15 15 11 11 33 33 12 12 38 38 13 13 39 39 17 17 43 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 9 9 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 2 10 40 41 42 5 28 29 5 28 29 6 30 31 6 30 31 1 10 1 10 10 14 10 14 13 17 13 17 35 36 37 35 36 37 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 11 32 11 32 3 14 3 14 15 33 15 33 15 18 15 18 20 38 20 38 14 34 14 34 21 39 21 39 13 34 13 34 21 43 21 43 20 44 20 44 18 44 18 -47.7423 138.9881 -167.0592 74.4146 -48.4811 56.2208 -64.3794 176.8869 -111.903 127.4968 8.7632 -57.7036 177.843 61.5248 110.7746 -13.6788 -129.997 -29.4827 143.5086 163.3702 -23.6385 172.2029 -10.7017 -12.5796 164.5158 8.042 -172.582 -167.3347 12.0413 -13.1371 106.8627 -131.7062 162.2948 -77.7054 43.7257 54.091 174.7805 -67.09 176.3442 -62.9663 55.1632 -66.5831 54.1064 172.2359 -53.8035 67.5547 -174.1853 -175.9386 -54.5804 63.6796 67.0206 -171.6211 -53.3612 -54.4202 65.2397 -174.605 -176.5296 -56.8697 63.2856 67.426 -172.9141 -52.7588 55.4793 178.0368 -62.3901 -65.8904 56.6671 176.2403 177.031 -60.4114 59.1617 -20.0524 148.335 166.9064 -24.7063 -40.504 142.3975 150.9406 -26.1579 6.3894 -176.4322 -176.2847 0.8937 -0.7302 178.8558 179.8815 -0.5326 -179.0024 2.552 0.374 -178.0717 -3.4095 178.295 177.0159 -1.2796 0.1933 -179.8995 179.7635 -0.3293 0.5878 178.864 -176.4877 1.7884 0.1264 -179.3979 178.6093 -0.9151 0.3037 179.9288 -179.6016 0.0234 -0.4701 179.903 179.0522 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.27099999999984 AuxInfo=1/0/N:16,19,4,21,20,5,6,18,17,15,14,7,8,10,13,11,12,9,3,2,1/E:(6,7)(12,13)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:44SNNCCCCCC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s2;s9;s3s10;s3;s12;s11;s13s14;s3;s12;s13;s1;s17;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.740056 0.000000 3.532584 4.564562 0.000000 5.459336 2.876721 7.244871 0.000000 4.520561 2.449233 6.852434 1.527766 0.000000 5.170227 2.449502 6.223691 1.527587 2.514682 0.000000 3.167077 1.463704 5.798766 2.522657 1.527574 2.924808 0.000000 4.027658 1.463908 5.053000 2.522721 2.924829 1.527528 2.473932 0.000000 1.772609 1.364590 3.332113 4.173333 3.573638 3.574120 2.477023 2.477293 0.000000 2.644967 2.396485 2.426405 4.900341 4.520641 3.958589 3.687907 2.984745 1.352041 0.000000 2.983567 3.771586 1.333143 6.347015 5.852151 5.412938 4.946789 4.426989 2.509714 1.470341 0.000000 4.466305 5.858159 1.346370 8.556217 8.094368 7.546431 7.026878 6.398424 4.573535 3.685751 2.349426 0.000000 4.907962 6.457565 2.377258 9.075119 8.470794 8.148589 7.512911 7.153189 5.125693 4.220214 2.749897 1.412519 0.000000 3.560924 4.571249 2.365025 6.949580 6.282280 6.145325 5.539846 5.385988 3.340259 2.452606 1.378627 2.775636 2.420052 0.000000 4.504809 5.892693 2.735419 8.337149 7.640055 7.513961 6.840581 6.701171 4.603388 3.723026 2.378367 2.418967 1.401373 1.390747 0.000000 3.778191 4.380342 1.475032 6.993903 6.814397 5.905687 5.681407 4.572100 3.406666 2.754685 2.407196 2.438822 3.735413 3.697322 4.210036 0.000000 5.414707 6.832817 2.384189 9.553400 9.176458 8.493870 8.023540 7.246074 5.612916 4.806768 3.621862 1.398408 2.439510 4.173880 3.704686 2.786744 0.000000 6.136891 7.844729 3.648980 10.476040 9.843864 9.548268 8.868759 8.544386 6.502931 5.622839 4.152749 2.424685 1.403710 3.721198 2.460408 4.863239 2.798063 0.000000 1.808261 3.192927 4.326527 5.720049 5.004638 5.496555 3.479274 4.145790 2.750167 3.737353 4.219409 5.268739 6.045274 5.113067 5.962612 3.958737 5.849333 7.193645 0.000000 6.541435 8.147747 3.650725 10.882763 10.445980 9.835458 9.295556 8.615038 6.884947 6.066964 4.766929 2.417631 2.809308 5.029686 4.210072 4.180837 1.394226 2.419992 7.026016 0.000000 6.851965 8.590179 4.138760 11.298263 10.744814 10.306408 9.670965 9.189098 7.264895 6.407116 4.978005 2.792430 2.430156 4.849394 3.728324 5.039316 2.416958 1.396623 7.622629 1.394469 0.000000 6.399427 3.859739 8.082887 1.095534 2.161555 2.161420 3.469663 3.469673 5.084481 5.692065 7.112179 9.375203 9.811067 7.595923 8.985065 7.909021 10.421302 11.205777 6.778368 11.732580 12.087848 0.000000 5.818845 3.309671 7.745410 1.096887 2.158251 2.158305 2.820098 2.820564 4.672746 5.519573 6.975101 9.075773 9.709862 7.702851 9.074299 7.316337 9.971655 11.108326 5.741756 11.328860 11.844454 1.764020 0.000000 5.147790 3.396592 7.793533 2.160625 1.095716 3.463610 2.161425 3.910693 4.476640 5.518003 6.796589 9.007017 9.345476 7.160967 8.486666 7.760316 10.084980 10.695394 5.515630 11.335604 11.611399 2.511863 2.456258 0.000000 4.590961 2.750191 6.700942 2.153453 1.097285 2.804632 2.157475 3.347712 3.591458 4.329272 5.564745 7.881589 8.095236 5.782553 7.131298 6.879654 9.065268 9.448897 5.441514 10.279486 10.450530 2.449933 3.057309 1.764795 0.000000 5.264891 2.751285 6.020003 2.154352 2.806308 1.097213 3.349283 2.157038 3.592647 3.704525 5.075009 7.286284 7.739095 5.625795 6.989077 5.928620 8.334780 9.123859 5.921164 9.623901 9.974470 2.450746 3.058009 3.807979 2.651114 0.000000 6.102551 3.396282 6.834017 2.159721 3.463049 1.095562 3.909674 2.160717 4.476957 4.723686 6.144045 8.154570 8.843160 6.955564 8.292700 6.362844 9.006369 10.228003 6.263213 10.361352 10.912066 2.511579 2.454948 4.292482 3.806323 1.764817 0.000000 3.583865 2.100661 6.313554 2.820654 2.162931 3.349932 1.096818 2.764482 3.133272 4.398249 5.637774 7.546596 8.165035 6.370174 7.625854 5.978793 8.410751 9.501075 3.324430 9.704829 10.194187 3.824273 2.676352 2.466581 3.064171 4.036333 4.152676 0.000000 2.752667 2.142767 5.816593 3.449347 2.129024 3.908569 1.095231 3.430599 2.626536 3.875965 4.913116 6.932157 7.270305 5.308364 6.529748 5.903962 7.980965 8.572026 3.341679 9.171936 9.434239 4.268971 3.800961 2.464059 2.428218 4.150655 4.940363 1.764420 0.000000 4.268657 2.147714 4.454215 3.467210 3.926295 2.155750 3.434214 1.095110 2.631666 2.645782 3.976284 5.785147 6.621505 5.047449 6.291586 3.883124 6.562552 7.988950 4.440404 7.934132 8.561390 4.293620 3.805310 4.955050 4.177707 2.470843 2.483234 3.762644 4.277722 0.000000 4.393230 2.091109 5.607288 2.805692 3.331248 2.158680 2.745221 1.097660 3.130257 3.799761 5.168326 6.942103 7.824011 6.232334 7.498097 4.888286 7.642830 9.189673 4.043206 9.030288 9.722444 3.811489 2.659866 4.133397 4.019708 3.061947 2.467259 2.581071 3.754606 1.749588 0.000000 3.677757 2.679308 2.994970 4.666777 4.585894 3.491600 4.046738 2.770679 2.127131 1.087274 2.148696 4.222739 4.758139 2.997719 4.246478 3.170110 5.289171 6.136599 4.628627 6.548450 6.907192 5.345732 5.351769 5.656031 4.342552 3.089398 4.111448 4.777656 4.440392 2.195810 3.705346 0.000000 3.742637 4.448222 3.354133 6.531940 5.779938 5.863294 5.245809 5.335398 3.390494 2.686187 2.159306 3.861400 3.402268 1.085778 2.147066 4.566449 5.259593 4.603017 5.446717 6.092181 5.821385 7.070808 7.377469 6.613098 5.134171 5.233456 6.737790 6.189049 4.955260 5.145630 6.268906 3.111263 0.000000 5.241165 6.651290 3.822747 8.953434 8.173940 8.212026 7.482323 7.522621 5.407492 4.592929 3.363237 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4.516378 5.808268 8.147602 8.524095 6.315627 7.659012 6.826459 9.275491 9.920904 6.595751 10.545635 10.844805 2.565982 2.487875 4.357040 3.870016 1.781135 0.000000 3.839660 2.121824 6.381153 2.859183 2.193254 3.391043 1.108021 2.763618 3.267859 4.528157 5.843090 7.752741 8.600401 6.943490 8.216176 5.869632 8.497523 9.980765 3.392439 9.871496 10.553558 3.870127 2.712010 2.483689 3.095802 4.092292 4.192743 0.000000 2.634735 2.123592 5.679537 3.512835 2.185287 3.955108 1.101157 3.429563 2.629907 3.940492 5.101922 6.932718 7.678119 6.103855 7.296046 5.441620 7.712722 9.003391 2.840787 9.011071 9.602351 4.346587 3.871577 2.519187 2.463065 4.205882 4.993208 1.799801 0.000000 4.357954 2.123805 4.510894 3.512280 3.945314 2.211417 3.428558 1.101783 2.585752 2.556320 3.745503 5.866479 6.475817 4.622170 5.903814 4.330010 6.874220 7.879728 4.796180 8.185971 8.636847 4.367003 3.840797 4.977441 4.215067 2.536676 2.540732 3.736692 4.236256 0.000000 4.690805 2.102603 5.812758 2.785309 3.297688 2.177255 2.715478 1.108829 3.241107 3.879194 5.191822 7.223829 7.992308 6.208821 7.510185 5.321911 8.082799 9.402541 4.550210 9.457485 10.058809 3.808283 2.623658 4.093055 4.011321 3.096578 2.489433 2.521186 3.717907 1.787633 0.000000 3.728868 2.651092 3.386962 4.299648 4.246537 3.135845 3.929589 2.717823 2.121053 1.096854 2.125557 4.568447 4.815056 2.599782 3.973863 3.960882 5.839837 6.220572 5.017044 7.014729 7.187071 4.902105 5.083678 5.331830 3.910158 2.568937 3.792179 4.739652 4.314583 2.281831 3.773873 0.000000 4.867511 4.812072 3.399085 6.320426 6.133797 5.232054 5.946862 5.037093 3.906118 2.621175 2.171479 3.910740 3.442653 1.092795 2.157431 4.649269 5.332585 4.656232 6.527687 6.153749 5.883162 6.701896 7.231667 7.148977 5.485754 4.385026 5.794466 6.874587 6.062508 4.508251 6.092774 2.322765 0.000000 6.337062 7.007518 3.914255 8.797851 8.509379 7.693687 8.164443 7.337516 5.873955 4.616001 3.462651 3.463463 2.191903 2.154893 1.094897 5.375260 4.656304 2.742828 7.997551 4.910082 4.135900 9.194143 9.687583 9.487539 7.828278 6.876124 8.209741 9.068052 8.111473 6.680458 8.327167 4.658237 2.497988 0.000000 3.111841 3.441151 2.111462 6.235957 5.921563 5.282100 4.710610 3.894076 2.595422 2.527848 2.567555 3.370406 4.536955 3.953718 4.739028 1.098805 3.921287 5.794478 3.424772 5.311414 6.118553 7.200788 6.555720 6.823228 6.020023 5.357193 5.849079 5.010049 4.833482 3.332400 4.252924 3.407817 4.619941 5.803048 0.000000 2.842241 4.470006 2.144838 7.408970 6.764349 6.672579 5.438735 5.329004 3.396280 3.530794 3.152592 2.916927 4.292084 4.448008 4.897518 1.102615 2.981001 5.335561 3.111353 4.343744 5.364416 8.371407 7.764061 7.533863 6.763924 6.674532 7.386736 5.771929 5.193988 4.958836 5.683091 4.594594 5.307601 5.986683 1.790809 0.000000 4.350067 5.216537 2.115287 8.006179 7.678862 6.980801 6.455488 5.629139 4.243003 3.899527 3.271131 2.641881 3.969092 4.379330 4.658563 1.102013 2.647452 4.929854 4.623091 3.939364 4.925210 8.948015 8.332987 8.572377 7.705180 6.970187 7.474401 6.740805 6.466013 4.939503 5.960527 4.758486 5.297916 5.710143 1.789878 1.805543 0.000000 4.940300 6.680174 2.740548 9.562519 8.972007 8.658675 7.746147 7.395326 5.479114 5.137100 4.123451 2.197080 3.470645 4.901946 4.663700 2.519266 1.091850 3.929477 5.418916 2.155254 3.441022 10.461077 9.998360 9.791042 8.827568 8.495922 9.290393 8.151171 7.472121 6.812094 7.833242 6.088245 5.971713 5.621424 3.599968 2.403215 2.200676 0.000000 7.435728 8.708950 4.640851 10.898893 10.470617 9.809310 9.868951 9.189859 7.425950 6.327320 4.928084 3.461496 2.176129 4.101903 2.728059 5.912515 3.933643 1.095392 8.899610 3.438255 2.172607 11.415794 11.713000 11.411017 9.854883 9.107566 10.355683 10.689163 9.668086 8.480944 10.069398 6.678234 4.820676 2.508208 6.693714 6.345508 5.936258 5.024821 0.000000 2.428751 4.297009 4.954565 6.837783 5.769697 6.792483 4.311863 5.580321 3.845154 4.940444 5.332757 5.858571 7.048103 6.637112 7.378565 4.135494 5.947535 8.107821 1.100755 7.164098 8.165908 7.819089 6.989431 6.099988 5.992838 7.050072 7.689474 4.361146 3.656254 5.849817 5.642584 5.903982 7.177724 8.397359 4.058107 3.249209 4.914332 5.300505 9.035518 0.000000 2.512213 3.126250 5.482234 5.271772 4.242081 5.446900 2.764493 4.357749 3.252442 4.611103 5.460897 6.657421 7.738771 6.756759 7.764264 4.729937 7.046996 8.969088 1.098376 8.365828 9.251011 6.264975 5.310038 4.494787 4.685621 5.870833 6.334265 2.620637 2.260989 4.900552 4.285883 5.349100 7.058197 8.742969 4.237086 4.174505 5.597703 6.509168 9.821316 1.797481 0.000000 2.499154 3.269665 4.320665 5.949076 5.231770 5.653100 3.692934 4.251075 3.004498 4.054513 4.630485 5.470810 6.712294 6.052062 6.938076 3.245190 5.713748 7.907219 1.100142 7.069074 8.067145 7.013833 6.006560 5.766735 5.615939 6.042849 6.404520 3.600435 3.504767 4.393445 4.187310 4.942939 6.558047 7.994876 2.776752 2.733390 3.953630 5.068940 8.844819 1.804418 1.807338 0.000000 7.089830 8.963080 4.634302 11.774142 11.165705 10.811420 10.035166 9.656978 7.684460 7.134750 5.871001 3.434953 3.922053 6.148273 5.358409 4.876951 2.161288 3.427325 7.746491 1.094621 2.182583 12.600488 12.298549 11.995963 10.884878 10.504827 11.422675 10.526551 9.697834 9.003210 10.182119 7.974088 7.227268 5.989402 5.956989 4.830161 4.445353 2.465533 4.341829 7.496584 8.839876 7.493789 0.000000 8.131499 9.823915 5.361656 12.372492 11.831047 11.323051 10.956005 10.427867 8.490601 7.626938 6.201569 3.942718 3.449547 5.877936 4.671616 6.191727 3.448010 2.169981 9.237707 2.185607 1.093694 13.040690 13.063904 12.722450 11.348877 10.789851 11.902520 11.634501 10.652134 9.714082 11.149349 8.237242 6.815049 4.846327 7.192002 6.388188 5.928340 4.333077 2.512601 9.128360 10.279519 9.099735 2.511309 0.000000 0.6594432 0.1408401 0.1256201 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= 253 253 253 253 253 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 13474 LenP2D= 41853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1205.47863574380 -1205.33405649587 0.144579247931 -1205.55686695053 -0.222810454658 -1204.48604985681 1.070817093722 -1205.78993983553 -1.303889978722 -1205.80101785265 -0.011078017122 -1205.84018007875 -0.039162226101 -1205.84153001977 -0.001349941019 -1205.84185558947 -0.000325569692 -1205.84190008048 -0.000044491012 -1205.84190332256 -0.000003242083 -1205.84198404184 -0.000080719279 -1205.84199172642 -0.000007684584 -1205.84198925592 0.000002470504 -1205.84199234687 -0.000003090950 -1205.84199241214 -0.000000065269 -1205.84199241501 -0.000000002876 -1205.84199241535 -0.000000000337 -1205.84199241542 -0.000000000068 -1205.84199241543 -0.000000000014 -1205.84199242 20 1.202229628133e+03 -6.424676244647e+03 2.205078629819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. 1.31783666e+00 -6.97269364e-01 5.50283340e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 7 7 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 1 0.018204843 0.019364517 -0.039216682 0.004596630 -0.009419222 -0.006796484 -0.032425871 -0.020911187 0.017642784 -0.002581619 0.001531150 0.000287392 -0.005816668 0.002377989 0.001822018 -0.003787799 0.002106399 0.006236048 -0.007838620 0.001204909 -0.005273611 -0.007146925 0.003968144 0.006422249 -0.007178696 0.003849851 0.012079526 0.011640735 0.012016382 0.025017790 -0.049504782 -0.002932569 -0.002850666 0.026687362 -0.011795817 0.001153581 0.006572995 0.006207742 -0.003749323 0.022583314 0.029738404 -0.011084617 -0.010340330 0.017867376 -0.005627012 0.010263223 -0.012272009 0.007389634 0.016271799 -0.017147205 0.004585120 0.021635424 -0.001164788 -0.002347765 -0.008589149 -0.023088142 0.002104434 -0.006037028 -0.012827687 0.006388811 0.009563568 0.019852874 -0.009687937 -0.004820483 0.003272901 0.001992376 -0.004485823 -0.006505481 0.000004273 -0.003597626 -0.000464113 -0.005794758 0.003450491 0.005699065 -0.001201693 0.003585402 0.005754162 0.001259048 -0.001586028 -0.002114855 0.006697187 -0.005969033 -0.008467246 -0.000844818 0.010032160 -0.001300861 -0.001419602 0.008209339 0.001503257 -0.001977585 -0.005393418 -0.008484619 -0.001422830 -0.006395221 0.009085845 0.003559779 -0.005794051 -0.001535536 0.001046060 0.004136538 0.003312954 -0.002594942 -0.005136537 0.009806608 -0.005584170 0.001491443 -0.006991485 0.000146021 0.004992134 -0.005408049 0.002638921 -0.004716798 -0.002060514 0.001418347 -0.000650478 0.005016803 -0.002159014 0.002780220 0.000286408 -0.005011262 -0.005576614 -0.001930557 -0.000443888 0.000971717 -0.003544218 0.004612712 0.002596978 -0.004397643 0.001637584 0.005103284 0.000940060 -0.001053035 0.049504782 0.010727082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1205.88770730374 -1205.88777350735 -0.000066203605 -1205.88776639267 0.000007114681 -1205.88777525286 -0.000008860195 -1205.88793044051 -0.000155187653 -1205.88793634120 -0.000005900681 -1205.88793140236 0.000004938837 -1205.88793686200 -0.000005459643 -1205.88793704100 -0.000000178995 -1205.88793704212 -0.000000001126 -1205.88793704266 -0.000000000533 -1205.88793704264 0.000000000021 -1205.88793704263 0.000000000008 -1205.88793704 13 1.200598919789e+03 -6.356017063394e+03 2.171752617352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.217466 -14.202134 -14.167872 -10.108253 -10.103017 -10.084941 -10.055804 -10.050653 -10.049208 -10.047845 -10.046648 -10.040431 -10.037527 -10.032460 -10.030285 -10.028960 -10.027432 -10.021910 -10.006084 -10.003146 -9.996841 -7.818340 -5.841747 -5.836220 -5.827747 -1.039111 -1.009113 -0.906514 -0.884073 -0.867713 -0.833834 -0.828068 -0.808305 -0.803520 -0.787794 -0.779927 -0.744008 -0.711734 -0.705570 -0.696957 -0.679725 -0.665978 -0.642407 -0.618400 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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 S N N 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 H 0.221407 -0.053873 -0.184779 -0.408203 -0.383681 -0.380458 -0.396765 -0.434276 -0.071987 -0.386067 0.352796 0.196208 0.384141 -0.287376 -0.297899 -0.670388 -0.329398 -0.367828 -0.818648 -0.221954 -0.240292 0.250040 0.207395 0.235322 0.219607 0.212094 0.234330 0.231600 0.247034 0.252638 0.245355 0.245309 0.255223 0.268484 0.266998 0.267576 0.266533 0.267537 0.256589 0.278534 0.285886 0.270128 0.255160 0.259950 1.00000 -6.04542841e-01 -7.81840397e-01 4.21589831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5366 -1.9872 1.0716 2.7310 -52.1573 -102.2754 -129.5479 5.0103 -0.9774 6.2237 42.5029 -7.6152 -34.8877 5.0103 -0.9774 6.2237 99.5293 37.2843 24.4077 46.5722 18.8628 -0.0935 -11.8602 1.5140 -1.6467 -9.1851 -6949.6427 -1336.2155 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-0.000036053 0.000006647 -0.000021964 0.000025442 0.000015742 0.000005416 0.000011108 -0.000000975 -0.000011112 0.000009649 -0.000012706 0.000004203 -0.000001580 -0.000005061 0.000006491 -0.000013583 0.000007575 0.000015707 -0.000026819 0.000003454 0.000000436 -0.000012737 0.000011159 0.000001617 0.000002852 0.000016958 -0.000001071 0.000005542 -0.000030641 0.000016518 0.000038076 -0.000003601 -0.000000255 -0.000026094 0.000002753 -0.000006092 0.000030964 -0.000001647 -0.000018386 -0.000005767 -0.000013061 0.000005514 -0.000002958 -0.000003498 0.000037627 0.000015791 -0.000035852 0.000011675 -0.000006674 -0.000003159 0.000022893 -0.000009769 0.000017347 0.000006320 0.000030406 0.000023836 0.000000628 -0.000001774 0.000007950 -0.000004023 -0.000008754 -0.000001540 0.000041486 -0.000040411 0.000012793 -0.000024009 -0.000038853 0.000008891 0.000008831 0.000005905 -0.000002197 0.000004267 -0.000007685 0.000002982 276.27099999999984 AuxInfo=1/0/N:16,19,4,21,20,5,6,18,17,15,14,7,8,10,13,11,12,9,3,2,1/E:(6,7)(12,13)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:44SNNCCCCCC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s2;s9;s3s10;s3;s12;s11;s13s14;s3;s12;s13;s1;s17;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000145965 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.27099999999984 1 1 AuxInfo=1/0/N:16,19,4,21,20,5,6,18,17,15,14,7,8,10,13,11,12,9,3,2,1/E:(6,7)(12,13)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:44SNNCCCCCC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s2;s9;s3s10;s3;s12;s11;s13s14;s3;s12;s13;s1;s17;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30980.inp" -scrdir="/scratch/" chk=000145965-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 000145965 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 32 14 14 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 1 31.9720718 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 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 1.0078250 0 2 2 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 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 (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| 0.000381 0.000093 0.071187 0.026051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.018426e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1777.7775615799 264 608 264 80 80 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 44 44 44 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 0 276.27099999999984 AuxInfo=1/0/N:16,19,4,21,20,5,6,18,17,15,14,7,8,10,13,11,12,9,3,2,1/E:(6,7)(12,13)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:44SNNCCCCCC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s2;s9;s3s10;s3;s12;s11;s13s14;s3;s12;s13;s1;s17;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779098 0.000000 3.439922 4.524892 0.000000 5.449228 2.944090 7.199069 0.000000 4.411109 2.496188 6.744287 1.545446 0.000000 5.172338 2.514884 6.189093 1.547011 2.543443 0.000000 3.209340 1.491776 5.768624 2.565225 1.550496 2.974927 0.000000 4.174691 1.493933 5.128047 2.535612 2.933950 1.545500 2.489915 0.000000 1.841207 1.371334 3.258271 4.142987 3.531828 3.516192 2.531685 2.502141 0.000000 2.800337 2.436026 2.515041 4.760665 4.431361 3.762864 3.753878 2.952031 1.410240 0.000000 3.304278 3.809082 1.393731 6.185470 5.808525 5.138108 5.083379 4.322780 2.593398 1.439886 0.000000 4.528621 5.915366 1.419189 8.548208 8.054810 7.522493 7.112725 6.524421 4.612105 3.805505 2.458632 0.000000 5.422535 6.640008 2.467971 9.007912 8.567811 7.931979 7.839148 7.162612 5.346358 4.302711 2.867199 1.439447 0.000000 4.475276 4.866324 2.424506 6.817515 6.523749 5.719320 6.077562 5.229885 3.755344 2.462275 1.442636 2.818751 2.443821 0.000000 5.389802 6.165425 2.819767 8.197065 7.858061 7.095090 7.361421 6.566734 4.971477 3.747337 2.469681 2.470808 1.436791 1.382227 0.000000 3.273527 4.296062 1.482458 7.149741 6.707815 6.215389 5.493837 4.896373 3.224780 2.993531 2.500379 2.477460 3.794600 3.786762 4.284464 0.000000 5.167457 6.841556 2.476691 9.624562 9.065087 8.650788 7.970660 7.514057 5.563247 4.981380 3.755740 1.422478 2.470109 4.240835 3.771127 2.850606 0.000000 6.657719 8.049827 3.767525 10.421510 9.953888 9.346018 9.221096 8.585475 6.739539 5.727044 4.292394 2.475392 1.426316 3.757810 2.505265 4.942696 2.838331 0.000000 1.897482 3.231365 4.567427 5.808306 4.837616 5.715407 3.333364 4.486687 2.921242 4.124745 4.741445 5.673417 6.820455 6.083539 6.980752 3.761301 5.980567 8.006441 0.000000 6.433057 8.193256 3.752656 10.931304 10.358465 9.935393 9.310073 8.856198 6.889296 6.226367 4.903650 2.446791 2.827491 5.081564 4.263880 4.249319 1.404583 2.437967 7.292255 0.000000 7.096750 8.735911 4.268004 11.301165 10.769676 10.255409 9.881532 9.340543 7.407185 6.550307 5.130789 2.849106 2.455481 4.898879 3.780449 5.130206 2.462628 1.399543 8.217362 1.422813 0.000000 6.321148 3.939674 8.000352 1.104378 2.186923 2.190881 3.520164 3.498874 5.030210 5.504163 6.884060 9.303050 9.632649 7.336343 8.702507 8.082589 10.449151 11.025422 6.815970 11.716137 11.987579 0.000000 5.943055 3.375859 7.782344 1.108915 2.183541 2.181652 2.862813 2.828719 4.707343 5.452203 6.890141 9.172892 9.750036 7.649514 9.027926 7.538286 10.162154 11.174058 5.957902 11.509597 11.979609 1.775569 0.000000 5.043801 3.437141 7.685823 2.194309 1.105724 3.507763 2.166938 3.923629 4.456506 5.458941 6.806460 8.979567 9.521024 7.533426 8.842919 7.587881 9.933653 10.887554 5.264613 11.224368 11.669374 2.555349 2.493313 0.000000 4.291382 2.795025 6.489926 2.187877 1.107299 2.847671 2.177389 3.373144 3.468588 4.161958 5.439174 7.710767 8.069474 5.964835 7.264215 6.688320 8.802127 9.420037 5.126128 10.026443 10.314461 2.497367 3.098719 1.780000 0.000000 5.125139 2.820806 5.879380 2.189043 2.851499 1.107871 3.412394 2.187467 3.460334 3.398046 4.673641 7.122849 7.351618 5.015715 6.379589 6.169187 8.354202 8.738448 6.019416 9.567236 9.747411 2.497858 3.097084 3.870537 2.710272 0.000000 6.155643 3.455744 6.835648 2.196952 3.507712 1.105498 3.963415 2.170500 4.431693 4.516378 5.808268 8.147603 8.524095 6.315627 7.659012 6.826459 9.275491 9.920904 6.595751 10.545635 10.844805 2.565982 2.487874 4.357039 3.870016 1.781135 0.000000 3.839660 2.121825 6.381152 2.859183 2.193254 3.391043 1.108021 2.763617 3.267859 4.528157 5.843089 7.752741 8.600401 6.943490 8.216176 5.869631 8.497523 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2.125557 4.568447 4.815056 2.599782 3.973862 3.960882 5.839837 6.220572 5.017044 7.014730 7.187071 4.902105 5.083678 5.331830 3.910158 2.568937 3.792179 4.739652 4.314583 2.281831 3.773874 0.000000 4.867511 4.812071 3.399085 6.320425 6.133797 5.232054 5.946861 5.037093 3.906118 2.621175 2.171479 3.910741 3.442653 1.092795 2.157432 4.649269 5.332585 4.656233 6.527686 6.153749 5.883162 6.701896 7.231666 7.148977 5.485753 4.385026 5.794466 6.874587 6.062507 4.508251 6.092774 2.322764 0.000000 6.337062 7.007518 3.914255 8.797851 8.509380 7.693688 8.164443 7.337516 5.873955 4.616001 3.462652 3.463464 2.191903 2.154894 1.094897 5.375260 4.656304 2.742828 7.997550 4.910083 4.135899 9.194144 9.687583 9.487540 7.828279 6.876125 8.209741 9.068052 8.111473 6.680458 8.327168 4.658237 2.497989 0.000000 3.111842 3.441151 2.111462 6.235957 5.921564 5.282101 4.710610 3.894076 2.595422 2.527848 2.567555 3.370406 4.536955 3.953719 4.739028 1.098805 3.921286 5.794479 3.424772 5.311414 6.118552 7.200789 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8.495922 9.290393 8.151171 7.472121 6.812094 7.833242 6.088245 5.971713 5.621423 3.599968 2.403215 2.200676 0.000000 7.435729 8.708950 4.640852 10.898893 10.470618 9.809310 9.868951 9.189859 7.425950 6.327321 4.928085 3.461496 2.176130 4.101903 2.728060 5.912515 3.933643 1.095392 8.899610 3.438255 2.172607 11.415794 11.713000 11.411017 9.854883 9.107567 10.355684 10.689163 9.668087 8.480944 10.069399 6.678234 4.820677 2.508208 6.693714 6.345509 5.936258 5.024821 0.000000 2.428750 4.297008 4.954564 6.837783 5.769698 6.792483 4.311864 5.580321 3.845154 4.940445 5.332756 5.858571 7.048102 6.637112 7.378565 4.135494 5.947535 8.107821 1.100755 7.164098 8.165907 7.819089 6.989430 6.099988 5.992839 7.050072 7.689474 4.361146 3.656254 5.849817 5.642584 5.903982 7.177723 8.397359 4.058107 3.249209 4.914332 5.300505 9.035518 0.000000 2.512212 3.126250 5.482234 5.271772 4.242081 5.446900 2.764494 4.357749 3.252441 4.611103 5.460896 6.657421 7.738771 6.756759 7.764263 4.729937 7.046996 8.969088 1.098376 8.365827 9.251011 6.264975 5.310037 4.494787 4.685621 5.870833 6.334264 2.620636 2.260989 4.900552 4.285883 5.349100 7.058196 8.742969 4.237086 4.174504 5.597703 6.509167 9.821316 1.797481 0.000000 2.499154 3.269664 4.320665 5.949075 5.231770 5.653099 3.692934 4.251074 3.004497 4.054513 4.630484 5.470810 6.712294 6.052061 6.938076 3.245190 5.713748 7.907219 1.100142 7.069074 8.067145 7.013832 6.006559 5.766735 5.615939 6.042848 6.404519 3.600434 3.504767 4.393445 4.187310 4.942938 6.558046 7.994876 2.776752 2.733390 3.953630 5.068940 8.844820 1.804418 1.807338 0.000000 7.089830 8.963079 4.634301 11.774142 11.165705 10.811420 10.035166 9.656977 7.684460 7.134750 5.871001 3.434952 3.922053 6.148273 5.358409 4.876951 2.161287 3.427326 7.746491 1.094620 2.182583 12.600488 12.298548 11.995964 10.884878 10.504827 11.422675 10.526551 9.697834 9.003210 10.182119 7.974088 7.227268 5.989401 5.956989 4.830161 4.445353 2.465533 4.341829 7.496583 8.839876 7.493789 0.000000 8.131500 9.823914 5.361655 12.372491 11.831048 11.323051 10.956005 10.427866 8.490601 7.626939 6.201569 3.942718 3.449547 5.877936 4.671616 6.191727 3.448010 2.169981 9.237707 2.185607 1.093694 13.040690 13.063903 12.722451 11.348877 10.789852 11.902520 11.634501 10.652134 9.714082 11.149349 8.237242 6.815050 4.846327 7.192001 6.388188 5.928339 4.333077 2.512601 9.128360 10.279519 9.099735 2.511309 0.000000 C18H23N2S(1+) 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 0 276.27099999999984 AuxInfo=1/0/N:16,19,4,21,20,5,6,18,17,15,14,7,8,10,13,11,12,9,3,2,1/E:(6,7)(12,13)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:44SNNCCCCCC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s2;s9;s3s10;s3;s12;s11;s13s14;s3;s12;s13;s1;s17;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6594432 0.1408401 0.1256201 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= 15576 NPrTT= 77537 LenC2= 13474 LenP2D= 41853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 253 253 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1205.53696733214 -1205.55246996353 -0.015502631395 -1205.80328477335 -0.250814809822 -1205.84356243912 -0.040277665771 -1205.88213683880 -0.038574399680 -1205.88708437408 -0.004947535273 -1205.88805417639 -0.000969802314 -1205.88815625967 -0.000102083281 -1205.88818313984 -0.000026880165 -1205.88782658002 0.000356559818 -1205.88783381441 -0.000007234394 -1205.88782887733 0.000004937087 -1205.88783525696 -0.000006379631 -1205.88783543685 -0.000000179889 -1205.88783544455 -0.000000007699 -1205.88783544655 -0.000000002001 -1205.88783544665 -0.000000000108 -1205.88783544666 -0.000000000004 -1205.88783545 18 1.200599305389e+03 -6.356017380715e+03 2.171752678299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652476 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= 760000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 1.96D+03 3.89D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 3.82D+02 2.32D+00. 132 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.14D+00 8.87D-02. 132 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 2.36D-04 1.28D-03. 71 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.80D-08 1.34D-05. 6 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.48D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.97D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 608 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.454 6.055 222.383 9.098 13.709 139.599 912.771 21.202 451.201 37.333 44.305 251.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6298.700S 2017-07-21T10:03:25.000+02:00 -88.21745 -14.20215 -14.16787 -10.10825 -10.10302 -10.08495 -10.05581 -10.05065 -10.04919 -10.04785 -10.04665 -10.04043 -10.03753 -10.03246 -10.03029 -10.02896 -10.02744 -10.02192 -10.00607 -10.00313 -9.99682 -7.81833 -5.84173 -5.83621 -5.82773 -1.03912 -1.00911 -0.90652 -0.88408 -0.86771 -0.83384 -0.82806 -0.80831 -0.80352 -0.78779 -0.77993 -0.74401 -0.71173 -0.70557 -0.69696 -0.67972 -0.66598 -0.64240 -0.61840 -0.60437 -0.59854 -0.58808 -0.56350 -0.54973 -0.54412 -0.53764 -0.53578 -0.52500 -0.52126 -0.51271 -0.50712 -0.50471 -0.49753 -0.49459 -0.49078 -0.48318 -0.48106 -0.47498 -0.46619 -0.46054 -0.45578 -0.43746 -0.43471 -0.42476 -0.42401 -0.42063 -0.40971 -0.39865 -0.39148 -0.39061 -0.38415 -0.36106 -0.33575 -0.32847 -0.30267 -0.22356 -0.18154 -0.15267 -0.13999 -0.10921 -0.10351 -0.08351 -0.05798 -0.03404 -0.03220 -0.01895 -0.01347 -0.01120 -0.00908 -0.00649 -0.00021 0.00219 0.00987 0.01123 0.01613 0.01967 0.02506 0.02947 0.03335 0.03980 0.04337 0.05119 0.05321 0.05816 0.06308 0.06794 0.07160 0.07401 0.07916 0.08502 0.09047 0.09191 0.10551 0.10776 0.11159 0.11489 0.12285 0.12555 0.13073 0.13724 0.14127 0.14451 0.15217 0.15509 0.15875 0.16371 0.17133 0.18160 0.18612 0.18837 0.19358 0.19754 0.20451 0.21141 0.21427 0.22233 0.22466 0.23274 0.24096 0.24280 0.24972 0.25543 0.25725 0.26046 0.26657 0.27043 0.27318 0.28225 0.29130 0.29484 0.29984 0.30297 0.30630 0.31137 0.32390 0.32845 0.33550 0.33858 0.34321 0.35679 0.36000 0.36369 0.37473 0.38235 0.39433 0.40191 0.40881 0.41453 0.42585 0.43588 0.45148 0.46941 0.47321 0.48680 0.50440 0.51163 0.53026 0.53880 0.55619 0.56539 0.57619 0.59828 0.62566 0.63137 0.64759 0.65823 0.68883 0.71063 0.72490 0.74402 0.75676 0.78388 0.78868 0.81204 0.82144 0.82501 0.84180 0.85505 0.86227 0.87725 0.89127 0.89799 0.90078 0.90438 0.92263 0.92750 0.93058 0.94952 0.95436 0.97734 0.99495 1.00074 1.01553 1.02055 1.02909 1.04491 1.05093 1.05645 1.07452 1.07585 1.08681 1.09790 1.11157 1.13927 1.15643 1.18091 1.21253 1.23801 1.27775 1.31340 1.33622 1.36360 1.40247 1.42700 5.02874 5.07065 5.09868 7.40810 22.16587 22.30081 22.36175 22.38096 22.42186 22.43510 22.45053 22.45779 22.46067 22.46978 22.49379 22.55201 22.55408 22.55931 22.56207 22.60302 22.63188 22.65698 31.38689 31.39661 191.66743 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 S N N 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 H 0.221611 -0.053673 -0.184844 -0.408202 -0.383646 -0.380110 -0.396859 -0.434502 -0.071972 -0.386353 0.352875 0.195972 0.384114 -0.287347 -0.297850 -0.670154 -0.329201 -0.367745 -0.818694 -0.221958 -0.240314 0.250011 0.207351 0.235317 0.219564 0.211992 0.234282 0.231561 0.247107 0.252628 0.245343 0.245290 0.255217 0.268473 0.266959 0.267518 0.266506 0.267475 0.256565 0.278531 0.285909 0.270109 0.255176 0.259968 1.00000 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 S N N C C C C C C C C C C C C C C C C C C 0.221611 -0.053673 -0.184844 0.049159 0.071235 0.066164 0.081809 0.063469 -0.071972 -0.141063 0.352875 0.195972 0.384114 -0.032130 -0.029377 0.130828 -0.061726 -0.111180 0.015855 0.033218 0.019654 1.00000 1.50562256e-01 2.18964933e-01 7.16872926e-01 4.50453807e+02 6.05463478e+00 2.22382811e+02 9.09803438e+00 1.37090920e+01 1.39598516e+02 -28.7869 -5.3971 0.0017 0.0022 0.0023 2.9941 25.1457 33.0446 44.8468 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5046 30.6315 43.9517 61.8166 69.9699 87.3193 108.7057 127.5375 154.7660 175.9942 181.0310 213.9994 222.3311 251.7005 267.9334 278.7416 317.6067 337.0516 357.9963 381.0899 407.9151 415.9197 429.5881 460.4340 464.5652 487.2970 503.3044 516.2609 534.5725 549.8660 563.6142 590.6235 629.0028 644.1721 686.1146 693.6695 748.1135 762.6006 768.8462 787.7446 800.0990 806.5353 844.6944 849.0008 851.7370 858.6213 880.9377 897.8494 929.2292 948.2662 963.4658 968.3566 987.1187 992.1488 997.6690 1005.4726 1031.6263 1038.9821 1065.1655 1078.4009 1099.3414 1115.3740 1121.0629 1133.4464 1153.2374 1156.7722 1183.8898 1192.5820 1194.3768 1217.1374 1247.4117 1251.5162 1256.1750 1277.0435 1290.2183 1295.1383 1311.3688 1327.6317 1337.0404 1339.7555 1347.6165 1349.5042 1359.0971 1390.1991 1409.6077 1413.0990 1431.5424 1437.5652 1441.5387 1456.5446 1457.2638 1464.6473 1465.2826 1466.2243 1470.4696 1473.8387 1481.5205 1487.4479 1512.3858 1558.4628 1573.1765 1612.2693 1621.3061 2979.5733 2983.9289 2988.9907 2991.1462 2996.4032 3008.2002 3022.2686 3056.7333 3058.3302 3067.4825 3082.9618 3093.7615 3102.4420 3119.5865 3131.5105 3144.7709 3146.9880 3150.3864 3154.0917 3157.1119 3177.3221 3181.6728 3188.1327 4.0324 4.2690 3.2226 1.3275 3.5375 4.3409 2.9636 2.9223 3.4392 4.4632 2.9750 3.5384 2.9746 3.0959 1.2317 3.0200 2.7823 3.6196 3.4001 3.1985 2.9758 2.2314 3.1515 3.3258 3.8436 5.1624 3.3143 3.4891 3.3282 4.6390 4.0987 2.8473 5.4145 4.5185 3.8963 4.9156 4.5479 1.7510 2.0944 1.5957 1.6000 2.9347 1.5534 1.5461 3.7735 2.5412 1.5228 2.7300 3.2440 1.3391 1.3511 1.1871 1.2679 1.3670 2.3864 1.3610 2.1948 2.3182 3.5941 1.8794 2.5319 1.3466 2.1702 1.5774 1.2370 1.6064 1.3960 1.6207 1.4286 1.8707 1.5610 1.6977 1.3765 1.1909 1.9430 1.6794 2.4704 1.2152 1.3315 1.3691 1.2812 1.3341 1.3132 2.1404 3.2964 3.0318 2.3824 1.3798 1.0792 1.0777 1.0891 1.1084 1.1010 1.2698 1.1137 1.1748 1.1052 1.5035 3.1624 5.7415 5.9345 6.5360 6.5028 1.0677 1.0674 1.0663 1.0609 1.0606 1.0342 1.0286 1.0964 1.1000 1.1021 1.0979 1.0993 1.1024 1.0866 1.1006 1.1042 1.0890 1.1054 1.0899 1.0903 1.0954 1.0976 1.0984 0.0014 0.0024 0.0037 0.0030 0.0102 0.0195 0.0206 0.0280 0.0485 0.0814 0.0574 0.0955 0.0866 0.1156 0.0521 0.1383 0.1654 0.2423 0.2567 0.2737 0.2917 0.2274 0.3427 0.4154 0.4887 0.7223 0.4947 0.5479 0.5604 0.8264 0.7671 0.5852 1.2622 1.1047 1.0807 1.3936 1.4997 0.6000 0.7294 0.5834 0.6035 1.1248 0.6530 0.6566 1.6129 1.1038 0.6963 1.2967 1.6503 0.7095 0.7389 0.6559 0.7279 0.7928 1.3995 0.8107 1.3762 1.4744 2.4026 1.2878 1.8029 0.9870 1.6069 1.1939 0.9693 1.2665 1.1528 1.3581 1.2008 1.6328 1.4311 1.5667 1.2797 1.1443 1.9057 1.6597 2.5030 1.2620 1.4024 1.4479 1.3709 1.4315 1.4292 2.4373 3.8591 3.5670 2.8765 1.6801 1.3213 1.3471 1.3627 1.4009 1.3928 1.6084 1.4188 1.5036 1.4293 1.9599 4.2618 8.2161 8.6534 10.0101 10.0712 5.5850 5.5997 5.6126 5.5925 5.6104 5.5140 5.5356 6.0359 6.0619 6.1097 6.1480 6.1993 6.2517 6.2306 6.3592 6.4341 6.3546 6.4641 6.3885 6.4031 6.5155 6.5464 6.5781 0.1078 0.3437 0.4673 1.8977 0.2098 0.6481 3.8358 0.5157 0.6559 1.2497 1.7776 9.1024 0.5543 3.8974 4.1743 1.2458 0.8779 3.0050 5.8104 1.7119 5.3078 3.8661 1.9360 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