Gaussian 09 GINC-KIMIK2035 CBGUSER 000227009 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.2437999999998 0 1 AuxInfo=1/0/N:14,22,9,10,11,12,19,20,16,17,8,21,18,13,15,7,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1,21.1/rA:43SO1O1O1N2NNCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1s5;;;s8;s8;s9;s10;s5s11s12;s8;s1;s15;s15;s7;s16s18;s17s18;s4s7;s21;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s6;s16;s17;s19;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6698.inp" -scrdir="/scratch/" chk=000227009.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227009 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 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 22 2 3 6 15 21 6 13 35 18 21 40 9 10 14 23 11 24 25 12 26 27 13 28 29 13 30 31 32 33 34 16 17 19 36 20 37 19 20 38 39 22 41 42 43 1.4503 1.4505 1.7012 1.7672 1.2267 1.4499 1.2925 1.029 1.3953 1.4011 1.018 1.5391 1.5391 1.5306 1.0979 1.5253 1.0981 1.0963 1.5257 1.0964 1.0983 1.5068 1.0951 1.0948 1.5085 1.0958 1.0908 1.0953 1.0936 1.0953 1.3843 1.3844 1.3949 1.0858 1.3948 1.0856 1.3949 1.3949 1.081 1.0871 1.5082 1.0936 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 6 1 1 5 18 18 21 9 9 9 10 10 14 8 8 8 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 13 13 30 5 5 11 8 8 8 32 32 33 1 1 16 15 15 19 15 15 20 7 7 19 16 16 18 17 17 18 4 4 7 21 21 21 41 41 42 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 6 15 6 15 15 13 5 35 35 21 40 40 10 14 23 14 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 13 30 31 30 31 31 11 12 12 32 33 34 33 34 34 16 17 17 19 36 36 20 37 37 19 20 20 18 38 38 18 39 39 7 22 22 41 42 43 42 43 43 120.3344 109.1924 107.8544 109.6114 107.2907 100.7409 112.5431 115.3171 116.4634 113.5045 128.1249 115.2423 116.6328 110.6009 111.8555 107.7005 111.8508 107.6926 106.8919 113.2068 108.3176 110.2283 108.6434 109.6141 106.5947 113.2848 110.0395 108.4258 109.6055 108.6439 106.6059 109.4946 110.1571 111.1314 109.9375 108.3246 107.7587 109.4337 110.4427 107.6706 107.4735 115.182 106.5894 120.245 122.171 117.5621 110.4813 112.5413 110.5159 107.7354 107.6181 107.765 119.23 119.2385 121.5315 119.2374 121.7557 119.005 119.2285 121.8669 118.9029 119.9874 120.0167 119.9959 119.9995 115.7372 124.2632 120.0072 119.2141 120.7787 127.4485 120.8007 111.7505 109.7344 109.8128 109.8444 108.9873 109.5455 108.8964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 15 15 2 2 3 3 6 6 13 13 6 6 21 21 40 40 18 18 40 40 10 10 10 14 14 14 23 23 23 9 9 9 14 14 14 23 23 23 9 9 9 10 10 10 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 28 28 29 29 10 10 30 30 31 31 1 1 17 17 1 1 16 16 15 15 36 36 15 15 37 37 7 7 20 20 7 7 19 19 4 4 4 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 6 6 6 6 6 6 15 15 15 15 15 15 6 6 13 13 18 18 18 18 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 5 35 5 35 5 35 16 17 16 17 16 17 1 35 11 12 19 20 19 20 4 22 4 22 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 32 33 34 32 33 34 32 33 34 13 28 29 13 28 29 13 28 29 13 30 31 13 30 31 13 30 31 5 12 5 12 5 12 5 11 5 11 5 11 19 36 19 36 20 37 20 37 18 38 18 38 18 39 18 39 16 38 16 38 17 39 17 39 41 42 43 41 42 43 5.1049 141.8505 -128.662 8.0836 118.462 -104.7924 24.3689 -155.6434 155.3631 -24.6493 -90.0015 89.9861 -147.6927 74.2927 179.998 -1.7466 -0.003 -179.9921 -179.9808 0.0301 0.1878 -179.9955 -179.8346 -0.0179 53.8375 -66.7147 177.0147 -71.5553 167.8925 51.6219 171.2745 50.7222 -65.5483 -53.8015 -176.8814 66.8767 71.5939 -51.486 -167.7279 -171.2433 65.6767 -50.5652 -58.3147 62.1565 -177.3104 176.9847 -62.5442 57.989 59.3411 179.8123 -59.6546 -51.5553 -172.5717 68.0741 68.8118 -52.2046 -171.5588 -175.0708 63.9128 -55.4414 51.4009 -66.7189 177.2705 174.7199 56.6001 -59.4104 -69.1537 172.7265 56.716 -129.5852 52.0806 -8.4359 173.23 109.0754 -69.2588 129.7222 -51.9779 -110.3206 67.9793 8.2843 -173.4158 179.9999 0.51 0.0125 -179.4774 -179.994 -0.4798 -0.0067 179.5075 -0.0134 -179.8896 179.4907 -0.3856 0.0017 179.8958 -179.527 0.3671 -179.9805 -0.1154 0.0086 179.8737 179.9864 0.0939 -0.0027 -179.8952 118.063 -1.7156 -121.4507 -61.7676 178.4538 58.7188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 258 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 43 43 43 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= 15931 NPrTT= 79925 LenC2= 13353 LenP2D= 40930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.19D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00236 0.00263 0.00336 0.00355 0.00617 0.00648 0.01036 0.01334 0.01404 0.01665 0.01711 0.01800 0.02089 0.02139 0.02162 0.02179 0.02196 0.02216 0.02231 0.02247 0.02326 0.02683 0.03166 0.04171 0.04215 0.04323 0.04453 0.04569 0.04857 0.04983 0.05348 0.05499 0.05564 0.05769 0.05973 0.06210 0.06390 0.06803 0.07410 0.07787 0.08199 0.08316 0.08412 0.09036 0.09151 0.09777 0.10096 0.11089 0.11734 0.12600 0.12653 0.13514 0.14748 0.15494 0.15693 0.15822 0.15946 0.15994 0.16009 0.16059 0.16146 0.16220 0.16303 0.16364 0.17031 0.17498 0.18676 0.21638 0.21983 0.22061 0.23093 0.23237 0.23575 0.24581 0.24948 0.25063 0.26524 0.26986 0.27891 0.28029 0.28555 0.29614 0.30344 0.30452 0.31487 0.31608 0.32389 0.33871 0.33923 0.33935 0.34074 0.34106 0.34201 0.34221 0.34260 0.34291 0.34369 0.34460 0.34567 0.34595 0.34797 0.35143 0.35179 0.35306 0.35320 0.35881 0.38623 0.42554 0.43293 0.43890 0.44579 0.45149 0.46370 0.46666 0.47646 0.48060 0.48734 0.51140 0.53949 0.76328 0.90090 0.91885 RFO step: Lambda=-1.71002261D-08. 1 2 0.00083003 0.00000043 0.00000032 0.00000001 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 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 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 3.07499 3.07904 3.68565 3.52967 2.38890 2.62301 2.48890 1.97697 2.68452 2.64967 1.93205 2.93679 2.93523 2.92607 2.09747 2.93792 2.09421 2.09223 2.94525 2.09228 2.09360 2.86311 2.08455 2.09676 2.87549 2.09581 2.08971 2.08959 2.08870 2.09005 2.65145 2.65483 2.66435 2.06766 2.65659 2.06780 2.68907 2.69224 2.06132 2.07308 2.88455 2.08457 2.08614 2.08594 2.12671 1.96138 1.88937 1.77398 1.91429 1.76263 2.11746 1.91843 1.79826 2.06083 2.24562 2.01303 2.02453 1.91532 1.96223 1.87772 1.96116 1.87208 1.87064 1.96318 1.90442 1.92048 1.89531 1.90897 1.86893 1.97094 1.92019 1.90322 1.90461 1.89199 1.86999 1.94170 1.93897 1.90460 1.90419 1.90083 1.87190 1.92799 1.90564 1.90174 1.90140 1.95315 1.87265 2.05123 2.20181 2.02911 1.93307 1.96025 1.93469 1.87454 1.88128 1.87675 2.07069 2.06027 2.15188 2.07265 2.09748 2.11293 2.05611 2.10385 2.12302 2.14331 2.04345 2.09639 2.08540 2.11459 2.08320 2.10393 2.08402 2.09524 2.15524 2.12896 1.99898 1.89991 1.90075 1.99220 1.86986 1.90003 1.89731 -0.69833 1.51311 -2.99999 -0.78855 1.31145 -2.76030 0.36888 -2.74549 2.72650 -0.38787 -1.69398 1.47483 2.78480 0.73022 3.09410 0.00334 0.01311 -3.13694 -3.12419 0.00894 0.00727 -3.12916 -3.13864 0.00812 0.95864 -1.14576 3.09169 -1.23760 2.94118 0.89544 2.99000 0.88560 -1.16013 -0.96530 -3.09792 1.13911 1.23155 -0.90107 -2.94722 -3.00022 1.15035 -0.89581 -1.01861 1.07728 -3.10606 3.09342 -1.09387 1.00598 1.04115 3.13705 -1.04629 -0.91000 -3.03511 1.18774 1.19964 -0.92548 -2.98581 -3.04954 1.10853 -0.95180 0.91143 -1.17918 3.06377 3.05277 0.96216 -1.07807 -1.19938 2.99320 0.95296 -2.21383 0.88201 -0.06860 3.02724 1.96940 -1.21795 2.21381 -0.87752 -1.97621 1.21564 0.09159 -2.99975 -3.11414 0.01107 -0.00129 3.12392 3.11261 -0.00751 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-0.00231 -0.00243 -0.00218 -0.00236 3.07496 3.07911 3.68508 3.52958 2.38891 2.62304 2.48890 1.97693 2.68452 2.64966 1.93204 2.93680 2.93521 2.92607 2.09747 2.93795 2.09421 2.09223 2.94526 2.09228 2.09360 2.86310 2.08455 2.09675 2.87549 2.09580 2.08970 2.08959 2.08871 2.09005 2.65146 2.65485 2.66435 2.06766 2.65657 2.06781 2.68907 2.69225 2.06132 2.07308 2.88452 2.08458 2.08616 2.08591 2.12679 1.96131 1.88942 1.77389 1.91418 1.76278 2.11739 1.91859 1.79835 2.06093 2.24559 2.01304 2.02455 1.91536 1.96218 1.87772 1.96115 1.87210 1.87065 1.96319 1.90444 1.92046 1.89529 1.90896 1.86894 1.97090 1.92020 1.90326 1.90461 1.89198 1.87000 1.94164 1.93894 1.90462 1.90420 1.90084 1.87194 1.92788 1.90564 1.90174 1.90143 1.95322 1.87267 2.05124 2.20188 2.02903 1.93307 1.96022 1.93471 1.87455 1.88129 1.87676 2.07076 2.06022 2.15186 2.07266 2.09751 2.11290 2.05612 2.10378 2.12308 2.14333 2.04344 2.09638 2.08540 2.11459 2.08319 2.10393 2.08403 2.09523 2.15523 2.12885 1.99910 1.89978 1.90078 1.99240 1.86970 1.90005 1.89734 -0.69831 1.51339 -2.99996 -0.78826 1.31157 -2.75991 0.37012 -2.74428 2.72779 -0.38660 -1.69276 1.47603 2.78482 0.72992 3.09405 0.00337 0.01304 -3.13699 -3.12426 0.00890 0.00718 -3.12920 -3.13873 0.00808 0.95851 -1.14589 3.09154 -1.23772 2.94108 0.89532 2.98991 0.88552 -1.16024 -0.96530 -3.09789 1.13910 1.23151 -0.90108 -2.94727 -3.00024 1.15035 -0.89584 -1.01882 1.07707 -3.10627 3.09321 -1.09409 1.00576 1.04092 3.13681 -1.04653 -0.90998 -3.03506 1.18775 1.19967 -0.92541 -2.98578 -3.04950 1.10860 -0.95177 0.91168 -1.17889 3.06403 3.05299 0.96242 -1.07784 -1.19915 2.99347 0.95321 -2.21346 0.88229 -0.06830 3.02745 1.96976 -1.21767 2.21331 -0.87793 -1.97677 1.21517 0.09111 -3.00013 -3.11420 0.01099 -0.00133 3.12386 3.11264 -0.00744 -0.00040 -3.12048 -0.00042 -3.14083 -3.12546 0.01732 0.00386 -3.13500 3.12369 -0.01517 3.13674 -0.00601 0.00383 -3.13892 -3.13903 -0.00018 -0.00563 3.13322 0.95206 -1.08084 3.07858 -2.19467 2.05562 -0.06814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.003584 0.000830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.389009e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 22 2 3 6 15 21 6 13 35 18 21 40 9 10 14 23 11 24 25 12 26 27 13 28 29 13 30 31 32 33 34 16 17 19 36 20 37 19 20 38 39 22 41 42 43 1.6272 1.6294 1.9504 1.8678 1.2642 1.388 1.3171 1.0462 1.4206 1.4021 1.0224 1.5541 1.5533 1.5484 1.1099 1.5547 1.1082 1.1072 1.5586 1.1072 1.1079 1.5151 1.1031 1.1096 1.5216 1.1091 1.1058 1.1058 1.1053 1.106 1.4031 1.4049 1.4099 1.0942 1.4058 1.0942 1.423 1.4247 1.0908 1.097 1.5264 1.1031 1.1039 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 6 1 1 5 18 18 21 9 9 9 10 10 14 8 8 8 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 13 13 30 5 5 11 8 8 8 32 32 33 1 1 16 15 15 19 15 15 20 7 7 19 16 16 18 17 17 18 4 4 7 21 21 21 41 41 42 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 6 15 6 15 15 13 5 35 35 21 40 40 10 14 23 14 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 13 30 31 30 31 31 11 12 12 32 33 34 33 34 34 16 17 17 19 36 36 20 37 37 19 20 20 18 38 38 18 39 39 7 22 22 41 42 43 42 43 43 121.8516 112.3787 108.2528 101.6415 109.6808 100.9911 121.3218 109.9181 103.0326 118.0769 128.6643 115.338 115.9972 109.7395 112.4274 107.5855 112.3662 107.2622 107.1799 112.4818 109.1152 110.0352 108.5934 109.3758 107.0816 112.9265 110.0189 109.0467 109.126 108.4028 107.1425 111.2511 111.0947 109.1253 109.1018 108.9094 107.2517 110.4657 109.1853 108.9617 108.9424 111.9072 107.2951 117.527 126.1543 116.2596 110.757 112.3141 110.8498 107.4034 107.7894 107.5301 118.6418 118.0448 123.2937 118.7542 120.1769 121.0621 117.8064 120.5416 121.6402 122.8028 117.0813 120.1142 119.4847 121.1568 119.3585 120.5461 119.4056 120.0482 123.486 121.9804 114.533 108.8571 108.9049 114.1448 107.135 108.8637 108.708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 15 15 2 2 3 3 6 6 13 13 6 6 21 21 40 40 18 18 40 40 10 10 10 14 14 14 23 23 23 9 9 9 14 14 14 23 23 23 9 9 9 10 10 10 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 28 28 29 29 10 10 30 30 31 31 1 1 17 17 1 1 16 16 15 15 36 36 15 15 37 37 7 7 20 20 7 7 19 19 4 4 4 7 7 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 6 6 6 6 6 6 15 15 15 15 15 15 6 6 13 13 18 18 18 18 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 5 35 5 35 5 35 16 17 16 17 16 17 1 35 11 12 19 20 19 20 4 22 4 22 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 32 33 34 32 33 34 32 33 34 13 28 29 13 28 29 13 28 29 13 30 31 13 30 31 13 30 31 5 12 5 12 5 12 5 11 5 11 5 11 19 36 19 36 20 37 20 37 18 38 18 38 18 39 18 39 16 38 16 38 17 39 17 39 41 42 43 41 42 -40.0112 86.6949 -171.8868 -45.1808 75.1405 -158.1535 21.1352 -157.3052 156.2172 -22.2232 -97.0579 84.5018 159.5575 41.8386 177.2791 0.1911 0.7513 -179.7336 -179.0027 0.5125 0.4165 -179.2876 -179.8309 0.465 54.9262 -65.6472 177.1408 -70.9094 168.5172 51.3052 171.3145 50.7412 -66.4708 -55.3078 -177.4979 65.266 70.5627 -51.6274 -168.8635 -171.8998 65.9101 -51.3259 -58.3622 61.7238 -177.9638 177.2401 -62.6739 57.6384 59.6537 179.7397 -59.948 -52.139 -173.8993 68.0525 68.7342 -53.0261 -171.0744 -174.7257 63.5139 -54.5343 52.2213 -67.5618 175.5414 174.9109 55.1278 -61.7691 -68.7193 171.4976 54.6008 -126.8428 50.5356 -3.9306 173.4478 112.8381 -69.7835 126.8421 -50.2784 -113.2286 69.6509 5.2477 -171.8728 -178.4271 0.6343 -0.0739 178.9875 178.3393 -0.4302 -0.0231 -178.7926 -0.025 -179.9541 -179.0778 0.9931 0.2187 -179.6236 178.974 -0.8684 179.7185 -0.351 0.2176 -179.852 -179.8479 -0.0065 -0.319 179.5224 54.6849 -61.8059 176.5222 -125.6061 117.9031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2437999999998 AuxInfo=1/0/N:14,22,9,10,11,12,19,20,16,17,8,21,18,13,15,7,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1,21.1/rA:43SO1O1O1N2NNCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1s5;;;s8;s8;s9;s10;s5s11s12;s8;s1;s15;s15;s7;s16s18;s17s18;s4s7;s21;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s6;s16;s17;s19;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450266 0.000000 1.450469 2.516332 0.000000 6.882233 7.034333 7.799835 0.000000 2.665688 2.801172 3.702339 7.921793 0.000000 1.701240 2.572870 2.579636 7.373062 1.449871 0.000000 5.931017 6.523298 6.511337 2.357541 7.395190 6.467594 0.000000 6.232044 6.388858 7.416524 7.990409 4.138197 4.873723 8.084550 0.000000 5.851888 5.695053 7.099744 8.309176 3.531617 4.631183 8.534956 1.539147 0.000000 5.191984 5.619071 6.307723 7.029172 3.548515 3.852439 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3.972111 9.162745 3.498298 2.162642 3.937194 1.095115 3.497160 2.143656 4.171842 5.951557 5.888574 7.080398 7.989409 6.997182 8.025914 9.620157 11.045337 4.282529 2.430560 2.519061 4.982949 4.144997 0.000000 5.712856 5.723595 6.654000 9.793108 3.057049 4.251088 9.583623 2.889334 2.174663 3.431046 1.094806 2.895142 2.122855 2.938226 6.551626 6.671098 7.445444 8.461147 7.675872 8.357504 10.128292 11.461791 3.887446 3.063502 2.479484 4.261718 4.089457 1.768969 0.000000 4.971187 5.643550 5.722383 8.626841 3.076168 3.296154 7.920561 2.870516 3.409734 2.167062 2.873157 1.095772 2.114015 2.917498 5.355925 5.738202 5.805584 6.889394 6.508439 6.567778 8.661147 9.841288 3.870838 4.069101 4.240440 2.476879 3.059768 3.858999 2.760609 0.000000 3.692049 4.560558 4.513548 7.115718 2.667198 2.242229 6.242928 3.477286 3.954276 2.127850 3.536521 1.090783 2.205847 4.133048 3.718284 4.151159 4.097379 5.165736 4.866467 4.820517 7.068478 8.275915 4.255843 4.170253 4.997339 2.450216 2.418815 4.333935 3.903387 1.753008 0.000000 8.077088 8.211431 9.152946 10.061522 5.685406 6.574553 10.176619 2.171507 2.781698 3.493496 3.569069 4.159798 4.416957 1.095254 8.324961 8.135167 9.042003 9.392763 8.699746 9.552985 10.446750 11.560512 2.458177 3.714942 2.516793 3.733167 4.295435 4.409220 3.254169 3.914898 5.163848 0.000000 6.950722 7.297957 7.856685 9.862337 4.588546 5.321342 9.587409 2.195927 2.842117 2.845069 2.909284 2.914430 3.346249 1.093622 7.345125 7.430544 7.951195 8.679576 8.121545 8.600316 10.085283 11.233064 3.064921 3.870711 3.093441 3.094262 3.874029 3.920338 2.368030 2.350146 3.891119 1.767863 0.000000 7.752741 8.172263 8.735096 9.356106 5.689689 6.210553 9.216529 2.171943 3.493946 2.779592 4.156260 3.566869 4.414358 1.095254 7.755769 7.665305 8.234147 8.530919 8.067848 8.609979 9.567131 10.564178 2.460759 4.295088 3.738682 2.509951 3.713537 5.194090 3.935155 3.234466 4.345376 1.767857 1.768196 0.000000 2.348025 3.414717 2.688450 8.072648 2.085893 1.028989 6.942935 5.229227 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5.086779 4.725253 6.119820 6.485016 5.518865 6.744722 7.925911 9.308005 4.343958 2.485028 2.563024 5.020111 4.170259 0.000000 5.614690 5.380932 6.871646 9.164323 3.095930 4.334139 9.189158 2.889333 2.185975 3.446475 1.109557 2.909602 2.148534 2.931004 6.284639 6.155433 7.319864 8.059579 7.121519 8.142745 9.660628 11.051939 3.899156 3.088329 2.478484 4.283054 4.106674 1.781549 0.000000 5.322079 5.608569 5.980611 10.490299 3.190581 3.613787 9.887104 2.896726 3.457891 2.189787 2.909973 1.109053 2.154305 2.935452 6.441644 6.910556 7.168476 8.643098 8.032804 8.249889 10.692577 12.041675 3.902586 4.122620 4.291215 2.482599 3.089624 3.899570 2.805928 0.000000 4.429764 5.211910 4.832031 9.767111 2.713193 2.552005 8.814704 3.533929 3.983251 2.184491 3.527401 1.105825 2.189489 4.201417 5.422988 6.161902 5.875817 7.582135 7.221873 6.973573 9.775500 11.055286 4.324226 4.194878 5.036023 2.520787 2.463188 4.319266 3.922635 1.783832 0.000000 8.455657 8.498069 9.493860 11.531668 5.760232 6.792145 11.507171 2.198612 2.826941 3.536543 3.612586 4.204119 4.482211 1.105762 9.040296 9.012908 9.824549 10.534497 9.796908 10.543912 11.945576 13.175632 2.496029 3.776189 2.558620 3.781933 4.352221 4.461512 3.247893 3.945705 5.238567 0.000000 7.176028 7.175464 8.107252 11.242297 4.653142 5.549392 11.043152 2.217853 2.876821 2.882613 2.928011 2.939077 3.379414 1.105294 8.049019 8.178038 8.892174 9.919815 9.156560 9.794401 11.619928 12.944620 3.099972 3.916685 3.125152 3.138759 3.919488 3.940076 2.352190 2.366283 3.946907 1.781991 0.000000 8.324455 8.580971 9.091918 12.223957 5.783627 6.508738 11.863448 2.199976 3.539162 2.821147 4.194021 3.605112 4.474511 1.106008 9.101644 9.346513 9.745087 10.817931 10.228289 10.589460 12.486857 13.711460 2.499496 4.355762 3.786160 2.553223 3.774127 5.242777 3.935993 3.237870 4.426011 1.786967 1.783636 0.000000 2.412184 3.316405 2.760088 8.732445 2.094762 1.046169 7.702352 5.242253 5.141153 4.130781 4.145621 2.776672 2.673976 5.915769 3.785986 4.705998 4.375957 6.343228 5.935387 5.669587 8.734921 10.088827 6.116734 5.226500 6.144094 4.659706 4.189659 4.492305 4.562695 3.243258 2.155845 6.846158 5.430172 6.339199 0.000000 2.931608 2.649071 4.417484 4.714063 3.537923 3.853081 4.674611 7.293994 6.135495 7.016495 5.000002 6.065659 4.691148 8.161123 2.170077 1.094158 3.452013 3.448093 2.185628 3.925469 5.175847 6.699351 8.046053 5.879053 6.661615 8.016451 6.818784 4.211873 5.586113 6.637100 6.162520 8.603770 7.739742 9.057926 4.729019 0.000000 2.925603 4.405619 2.682662 6.430936 4.589328 3.604824 4.613615 8.100760 7.591779 7.073489 6.859117 6.275654 5.718455 9.249907 2.175635 3.454372 1.094235 3.459760 3.947018 2.188047 5.942706 7.035929 8.659795 7.083480 8.534828 7.733502 6.498206 6.660647 7.671146 7.107914 5.657371 10.049282 9.023419 9.773818 4.142403 4.341077 0.000000 5.006724 5.101344 6.222673 2.175218 5.467751 5.777406 2.738232 8.604725 7.313576 8.454205 6.587103 7.854448 6.496627 9.698428 3.420429 2.183830 3.943822 2.176416 1.090805 3.450880 2.771320 4.286779 9.111815 6.738843 7.707572 9.499397 7.998508 5.680030 7.359749 8.607705 7.960659 10.016991 9.500076 10.624256 6.770563 2.538881 5.037742 0.000000 4.982363 6.182326 5.111423 4.898195 6.187430 5.596310 2.639605 9.291823 8.568015 8.490891 8.083218 8.004382 7.262320 10.623837 3.404642 3.928758 2.166605 2.190512 3.461158 1.097029 4.038633 4.811363 9.652952 7.809037 9.372553 9.249882 7.716630 7.669872 9.038307 8.962270 7.559734 11.278076 10.563817 11.232465 6.354335 5.022445 2.518607 4.355479 0.000000 6.537608 7.400773 7.029395 3.222561 7.398707 7.170028 1.022397 10.229722 9.261730 9.723938 8.892241 9.383659 8.418661 11.601638 4.702878 4.522065 3.933465 2.075211 3.377342 2.530289 2.065923 2.528123 10.494033 8.404033 9.866424 10.599564 8.924695 8.264708 9.873812 10.357282 9.152862 12.080342 11.612578 12.329296 8.075090 5.505858 4.640873 3.742703 2.292508 0.000000 9.089465 9.614770 9.933421 2.731418 9.345856 9.541689 3.216261 11.493211 10.302045 11.400321 10.169899 11.300653 10.167518 12.848052 7.240997 6.514234 6.883127 4.525923 5.120471 5.580725 2.152977 1.103109 11.594465 9.384652 10.590860 12.368215 10.616456 9.364115 11.126578 12.256407 11.343210 13.063300 12.981868 13.687379 10.551685 7.174268 7.752220 4.715244 5.572703 3.338508 0.000000 9.027798 9.456045 9.751477 2.775504 9.769908 9.826438 3.169753 12.443145 11.233720 12.240028 10.877268 11.931780 10.751279 13.748132 7.189401 6.478210 6.819224 4.478692 5.090435 5.515699 2.154209 1.103937 12.672368 10.393581 11.583693 13.214924 11.507574 10.031611 11.780226 12.843473 11.891648 14.028158 13.756858 14.604593 10.799519 7.143833 7.676888 4.705878 5.496744 3.268901 1.775695 0.000000 8.616238 9.336675 9.191936 3.365967 9.273815 9.204967 2.575247 11.756784 10.696786 11.424875 10.474863 11.231946 10.209548 13.155423 6.754326 6.323563 6.102614 3.986571 4.990817 4.706400 2.219657 1.103834 11.904647 9.772822 11.154230 12.327714 10.589082 9.760382 11.464058 12.219332 11.099058 13.512969 13.249188 13.922787 10.150603 7.172985 6.824394 4.927168 4.418373 2.185307 1.795180 1.794108 0.000000 0.3428054 0.1110889 0.0925151 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= 258 259 259 259 259 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 79925 LenC2= 12747 LenP2D= 38650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.98D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 248 248 249 250 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1369.81561883705 -1369.64140636533 0.174212471723 -1370.30909648412 -0.667690118800 -1370.32885703875 -0.019760554625 -1370.56967771174 -0.240820672992 -1370.58056829983 -0.010890588092 -1370.58464448943 -0.004076189594 -1370.58503713798 -0.000392648548 -1370.58507730570 -0.000040167719 -1370.58508189690 -0.000004591207 -1370.58503801866 0.000043878240 -1370.58503829030 -0.000000271640 -1370.58503834506 -0.000000054759 -1370.58503866899 -0.000000323931 -1370.58503868787 -0.000000018881 -1370.58503868939 -0.000000001514 -1370.58503868945 -0.000000000062 -1370.58503868952 -0.000000000071 -1370.58503868948 0.000000000042 -1370.58503869 19 1.367246978828e+03 -7.174838901529e+03 2.456488136106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 983040000 MDV= 313550020 LenX= 313550020 LenY= 313476679 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.67861385e-01 2.41118569e+00 2.50674975e+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 16 8 8 8 7 7 7 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 0.014039246 0.094592853 0.037551109 -0.034203907 -0.008333489 -0.171794016 0.024163205 -0.149938045 0.102451206 -0.027555762 0.006917070 -0.042749874 0.011381450 -0.022577015 -0.018967779 -0.045356422 0.025144644 0.023489066 0.004720679 0.002435801 0.002530416 -0.001797354 0.001374416 0.001576974 0.003241636 0.008135978 -0.002569896 -0.000425272 0.010508151 -0.003923840 0.005944983 -0.009401322 -0.000173337 -0.008871760 0.009781994 0.001416782 -0.001036433 0.009976070 0.020662390 -0.001033415 0.002632081 0.000643102 0.014416041 0.012546598 0.003323178 0.000815729 0.007712455 -0.006364855 0.007006881 -0.002217418 0.015282575 0.006088419 0.010560696 -0.007841171 -0.016907357 -0.000361181 -0.020298560 0.000284511 -0.007304180 0.010823788 0.024458369 -0.004477565 0.035805203 0.004900801 0.002033851 0.002056636 0.002900160 0.006189411 -0.003125188 0.004335318 -0.000932777 -0.005158528 -0.005398646 0.003348892 -0.002726034 0.001603574 0.004446354 0.005451696 0.005994063 -0.001046093 -0.003246285 -0.000986925 -0.005204403 -0.003032936 -0.008012351 0.001063186 0.003826307 -0.006543534 0.002502717 0.007335956 0.004163644 -0.008860673 -0.002417227 -0.005680733 0.002960488 -0.002784794 -0.003330900 -0.005934274 0.003380817 0.001384005 0.003797372 0.005791560 0.005064297 -0.004058916 0.000142114 -0.004200831 -0.002827701 -0.004647526 -0.002854667 -0.006457714 0.001565399 0.008995952 0.006994051 0.000498824 0.004326379 -0.000136369 0.005081732 0.004158076 0.001590619 0.002360370 0.001889713 0.003773849 0.007744303 0.000360648 0.002043334 -0.002332273 0.007558487 -0.002993794 0.003362613 0.171794016 0.026095020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1370.67762720212 -1370.67765582639 -0.000028624272 -1370.67774474397 -0.000088917580 -1370.67773273677 0.000012007202 -1370.67774573281 -0.000012996048 -1370.67774571130 0.000000021516 -1370.67774601556 -0.000000304261 -1370.67774607192 -0.000000056364 -1370.67774607276 -0.000000000834 -1370.67774607302 -0.000000000259 -1370.67774607304 -0.000000000021 -1370.67774607303 0.000000000012 -1370.67774607 12 1.364896969002e+03 -6.982587929780e+03 2.362230493468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 983040000 MDV= 313550020 LenX= 313550020 LenY= 313476679 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.287941 -18.762953 -18.761124 -18.755121 -14.064720 -14.057167 -14.035457 -10.027388 -9.980889 -9.955949 -9.950585 -9.938044 -9.935565 -9.933145 -9.921985 -9.920642 -9.914177 -9.909795 -9.905357 -9.901588 -9.898963 -9.888557 -7.879627 -5.899572 -5.897643 -5.896694 -0.970293 -0.970013 -0.920204 -0.884673 -0.875235 -0.803552 -0.778296 -0.737717 -0.724466 -0.705116 -0.685957 -0.684553 -0.665183 -0.631297 -0.606872 -0.593793 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22.630497 22.648139 22.664282 22.677401 22.696863 22.757373 31.405128 31.471869 31.514274 41.438717 41.450637 41.525839 191.658179 121.097941 29.118788 29.118954 29.117336 22.044696 22.048055 22.046225 15.958864 15.957207 15.953030 15.956356 15.954626 15.954673 15.954351 15.954240 15.955103 15.956677 15.959893 15.958168 15.956569 15.958085 15.957118 18.406362 17.468449 17.474596 17.476429 2.458145 2.506648 2.125683 2.106793 2.855893 1.604021 1.590424 1.732834 1.707102 1.622477 1.660557 1.427320 1.619456 2.175591 1.431394 1.551254 1.746079 1.620743 1.644938 1.563780 1.297093 1.366994 1.704209 1.182162 1.560428 2.044911 1.522045 1.016338 1.116031 1.319100 1.012504 1.263318 1.410189 1.666117 1.956372 1.226927 1.108851 1.181982 1.588588 2.091162 1.150680 1.300774 1.271044 1.210521 1.388738 1.405544 1.179909 1.641417 1.281294 1.278655 1.374511 2.075962 1.202163 2.150347 2.248070 2.216641 2.057173 1.660003 2.332534 1.873261 2.864100 2.172341 1.422399 2.364745 2.092650 2.394153 2.653556 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2.906410 2.964494 2.942699 2.887909 3.001645 2.878197 2.950278 2.974922 2.905718 2.907766 3.089646 2.994755 2.940932 2.654081 2.941126 2.898162 2.765892 2.736010 2.665470 2.739603 2.845688 2.980014 2.851952 2.659706 2.691544 2.542304 2.957777 2.751527 2.874461 2.825645 3.022213 2.969842 2.889963 3.617595 3.079566 4.399222 3.553822 3.873596 4.644436 4.969563 13.874817 13.824226 13.880027 29.749353 57.408152 57.405958 57.422688 57.409656 57.413211 57.407293 57.386086 57.394326 57.412689 57.395754 57.375624 57.374911 57.388976 57.397619 57.384080 80.084276 80.072420 80.055549 105.854704 105.853138 105.846793 495.417831 1.364896969002D+03 PT18403.600S Mon Jan 8 12:43:16 2018 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 S O O O N N N 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 1.144277 -0.532897 -0.559777 -0.216438 0.044640 -0.711236 -0.440836 -0.043095 -0.434267 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74108 1.22730 0.97867 1.00407 1.15078 0.58916 1.79783 1.79649 1.79587 0.20985 0.20950 0.20787 0.70127 0.68853 0.70084 0.53719 0.46001 0.24757 1.13288 0.85887 0.98260 1.01492 1.20873 1.16514 0.88005 0.48736 0.46628 0.31774 1.13287 0.85889 0.98021 1.01472 1.22380 1.09125 0.94461 0.50706 0.42711 0.36323 1.13252 0.85919 0.97390 0.86263 1.21043 1.10652 1.06145 0.39173 0.39958 0.24825 1.15983 0.83020 0.89402 0.75161 1.02298 0.88088 0.98318 0.20541 0.12391 0.14528 1.15981 0.83047 0.86473 0.90426 1.00296 0.92855 0.96094 0.31436 0.23793 0.29405 1.15917 0.83109 0.82667 0.74266 1.01582 1.10344 0.99561 0.23525 0.38113 0.16318 1.17435 0.81419 0.72280 0.57410 0.84969 0.89651 0.85706 0.00602 0.11043 0.03031 1.17432 0.81423 0.72344 0.64036 0.89658 0.86094 0.89206 0.15679 0.11622 0.14517 1.17432 0.81422 0.72394 0.64281 0.92172 0.83712 0.88735 0.20577 0.05793 0.14711 1.17425 0.81419 0.72375 0.65639 0.93843 0.85877 0.88320 0.24035 0.08188 0.14197 1.17424 0.81420 0.72109 0.66062 0.90437 0.88506 0.89233 0.19884 0.14358 0.15132 1.17446 0.81410 0.76673 0.36619 0.82062 0.82272 0.88583 0.04233 0.08928 0.04047 1.17425 0.81434 0.72392 0.69906 0.87510 0.91712 0.91236 0.15806 0.24042 0.22622 1.17441 0.81392 0.74904 0.58620 0.79948 0.83947 0.94505 0.01826 0.16134 -0.02038 1.17440 0.81399 0.75610 0.56284 0.89022 0.78783 0.93095 0.08735 0.12618 0.09472 1.17438 0.81405 0.75588 0.53824 0.86877 0.80442 0.94100 0.02710 0.15074 0.13901 1.17442 0.81409 0.76925 0.31100 0.81265 0.80048 0.94836 -0.04203 0.10872 -0.19685 1.17435 0.81406 0.75254 0.55898 0.86677 0.81564 0.94194 0.05831 0.18754 0.15217 1.17434 0.81411 0.74725 0.55647 0.89309 0.82897 0.90605 0.18638 0.21328 0.10433 1.17459 0.81418 0.79590 0.24169 0.86604 0.76883 0.83077 0.08070 0.13792 0.06072 1.17419 0.81432 0.72645 0.71975 0.88135 0.92867 0.92949 0.16770 0.22620 0.21057 0.51743 0.27163 0.51399 0.27161 0.51432 0.27923 0.51428 0.27854 0.51385 0.26926 0.51048 0.24601 0.51057 0.26968 0.50892 0.25634 0.51408 0.26652 0.51093 0.26919 0.51344 0.26824 0.51106 0.27170 0.48758 0.21644 0.50592 0.20829 0.50703 0.21024 0.50273 0.17803 0.51399 0.25575 0.49641 0.19655 0.50303 0.23408 0.50272 0.23466 0.51095 0.27454 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 S O O O N N N 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 0.956110 -0.514581 -0.543740 -0.246201 0.002692 -0.498055 -0.454010 -0.035445 -0.420101 -0.412285 -0.513172 -0.545658 0.177256 -0.740860 -0.066786 -0.224584 -0.213608 0.499905 -0.322314 -0.424270 0.228674 -0.778694 0.210943 0.214396 0.206444 0.207183 0.216889 0.243508 0.219745 0.234742 0.219403 0.219877 0.218322 0.217234 0.295974 0.285784 0.282727 0.319241 0.230263 0.307035 0.262895 0.262618 0.214505 0.00000 5.40114675e-01 2.47808311e+00 1.46694107e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3728 6.2987 3.7286 7.4472 -89.5412 -158.6282 -143.9441 -0.5860 12.4777 4.1678 41.1633 -27.9237 -13.2396 -0.5860 12.4777 4.1678 140.7625 126.6257 -43.7298 -3.7557 64.2595 76.1330 -29.1690 14.1724 -30.9635 19.9011 -9468.6762 -3412.8090 -1195.7700 817.9258 784.7889 484.2331 305.7817 665.3409 283.5464 -2271.6548 -2131.5686 -794.9021 117.2528 169.1032 96.8704 0 -1370.6777461 4.347E-9 9.774E-6 30.6039004,-20.7605785,-9.843322,-0.4356618,9.2768979,3.0986354 C01 [X(C15H21N3O3S1)] 0.5401147 2.4780831 1.4669411 @ -0.000020954 0.000016136 -0.000026044 0.000005224 0.000012676 -0.000000075 -0.000002181 -0.000003414 -0.000002484 -0.000001585 0.000016020 -0.000017998 0.000004739 -0.000003880 0.000006336 0.000011164 -0.000028068 -0.000022662 0.000005297 0.000004301 -0.000009754 0.000006874 -0.000002452 0.000007119 -0.000001712 0.000012503 0.000010151 0.000000489 -0.000000709 0.000007950 -0.000002957 -0.000009474 -0.000001560 -0.000012483 -0.000014929 0.000004595 0.000004919 0.000013858 -0.000012810 -0.000005066 0.000001416 0.000001974 -0.000006792 -0.000013078 0.000000968 0.000000963 0.000012511 -0.000005121 0.000009576 0.000001042 -0.000009840 -0.000005351 0.000002149 -0.000004264 -0.000008342 0.000005594 -0.000005646 -0.000002829 -0.000008180 -0.000001136 0.000009713 -0.000014025 0.000045196 -0.000006953 -0.000024432 0.000034318 0.000000847 -0.000001472 0.000009262 0.000000572 -0.000000863 0.000006788 -0.000000603 0.000004623 0.000007585 -0.000001298 -0.000007581 0.000000799 -0.000000053 -0.000009085 0.000004039 0.000002151 0.000009240 0.000002981 0.000000261 0.000007947 0.000002155 -0.000000481 0.000001157 -0.000005152 0.000000699 -0.000003506 -0.000005980 0.000000540 0.000004230 0.000008678 0.000004965 0.000001229 0.000001685 0.000000846 -0.000001398 0.000006299 0.000005753 -0.000001522 -0.000013972 0.000001269 0.000004634 -0.000007389 -0.000003302 -0.000011453 -0.000007576 0.000005244 0.000005876 -0.000000594 0.000000241 -0.000010229 -0.000002921 -0.000003914 -0.000005502 0.000001296 0.000001694 0.000009373 -0.000001594 -0.000006038 0.000015527 -0.000001694 0.000008856 0.000013208 -0.000003911 302.2437999999998 AuxInfo=1/0/N:14,22,9,10,11,12,19,20,16,17,8,21,18,13,15,7,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1,21.1/rA:43SO1O1O1N2NNCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1s5;;;s8;s8;s9;s10;s5s11s12;s8;s1;s15;s15;s7;s16s18;s17s18;s4s7;s21;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s6;s16;s17;s19;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000227009 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H21N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2437999999998 0 1 AuxInfo=1/0/N:14,22,9,10,11,12,19,20,16,17,8,21,18,13,15,7,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1,21.1/rA:43SO1O1O1N2NNCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1s5;;;s8;s8;s9;s10;s5s11s12;s8;s1;s15;s15;s7;s16s18;s17s18;s4s7;s21;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s6;s16;s17;s19;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8580.inp" -scrdir="/scratch/" chk=000227009-Freq.chk nprocshared=4 mem=7GB #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 000227009 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 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000264 0.000073 0.076430 0.026245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.101798e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1884.7827123725 270 624 270 86 86 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 43 43 43 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 0 302.2437999999998 AuxInfo=1/0/N:14,22,9,10,11,12,19,20,16,17,8,21,18,13,15,7,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1,21.1/rA:43SO1O1O1N2NNCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1s5;;;s8;s8;s9;s10;s5s11s12;s8;s1;s15;s15;s7;s16s18;s17s18;s4s7;s21;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s6;s16;s17;s19;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627216 0.000000 1.629357 2.846215 0.000000 7.035449 7.252087 8.096071 0.000000 2.752292 3.196489 3.993348 7.418207 0.000000 1.950363 2.977977 2.782303 7.716601 1.388039 0.000000 6.071589 6.768710 6.768877 2.349470 6.838916 6.749293 0.000000 6.901563 7.290984 7.846200 10.102164 4.212625 5.093311 9.755425 0.000000 6.300544 6.537488 7.491803 8.786967 3.565773 4.724934 8.685611 1.554084 0.000000 6.062555 6.705862 6.760958 10.036939 3.634737 4.134662 9.349878 1.553254 2.541325 0.000000 5.105582 5.120472 6.392698 8.325367 2.423768 3.727626 8.242643 2.584568 1.554679 2.988854 0.000000 4.807228 5.338424 5.506604 9.656869 2.532735 2.936657 8.953699 2.593796 3.003447 1.558558 2.578935 0.000000 3.998340 4.327831 5.087798 8.350328 1.317068 2.358393 7.871829 2.974341 2.533779 2.530398 1.515090 1.521640 0.000000 7.692987 7.851772 8.618654 11.300992 5.051839 5.950620 11.075620 1.548411 2.578541 2.576928 3.204860 3.209860 3.737682 0.000000 1.867820 2.835576 2.862417 5.291950 3.400365 2.946484 4.204439 7.341053 6.506797 6.640308 5.538721 5.700863 4.687370 8.383681 0.000000 2.823082 3.107607 4.107320 4.255625 3.725488 3.773903 3.767646 7.487890 6.406586 7.065841 5.427062 6.205430 4.943166 8.506206 1.403088 0.000000 2.816007 4.085386 3.136494 5.387284 4.325871 3.627564 3.726851 7.942863 7.237642 7.094711 6.478047 6.319526 5.521268 9.115262 1.404876 2.471113 0.000000 4.652771 5.382558 5.414683 2.987656 5.551039 5.400362 1.420589 8.779790 7.748021 8.293914 7.149525 7.750000 6.660265 10.037807 2.785272 2.446986 2.458000 0.000000 4.138394 4.494891 5.247846 2.897890 4.856064 4.957564 2.496652 8.231919 7.067394 7.898956 6.304227 7.240413 5.976871 9.366384 2.420698 1.409913 2.853180 1.422996 0.000000 4.122936 5.208898 4.519150 4.388879 5.322547 4.838644 2.427038 8.643353 7.823565 7.920164 7.222500 7.332632 6.456408 9.918134 2.406776 2.831745 1.405805 1.424672 2.467571 0.000000 7.072648 7.544292 7.933010 1.264151 7.628830 7.739759 1.402146 10.340956 9.140719 10.123997 8.746115 9.787227 8.597259 11.631621 5.228674 4.475121 4.990254 2.544201 3.069202 3.776136 0.000000 8.478915 9.027883 9.221767 2.443783 9.037306 9.105028 2.464424 11.536840 10.372158 11.322235 10.104332 11.094940 9.965713 12.882913 6.615924 5.968087 6.187161 3.845221 4.572266 4.852518 1.526436 0.000000 7.751792 8.243993 8.661171 10.432699 5.096834 5.922329 10.073629 1.109932 2.165508 2.160492 3.515389 3.520716 3.940415 2.155180 8.025489 8.157196 8.504498 9.210452 8.765645 9.086010 10.622079 11.720358 0.000000 6.188497 6.612496 7.368644 8.054207 3.591971 4.656510 7.874566 2.184323 1.108208 2.816502 2.178039 3.406716 2.838849 3.517266 6.104666 5.991592 6.689698 7.033782 6.483065 7.128504 8.327060 9.488785 2.426251 0.000000 7.162729 7.231533 8.442134 9.077124 4.460533 5.707692 9.233941 2.195436 1.107159 3.506945 2.187450 4.008914 3.482607 2.764109 7.301737 7.029178 8.097661 8.375048 7.606955 8.599183 9.541592 10.748388 2.543594 1.781776 0.000000 6.803465 7.494134 7.310148 11.077485 4.556937 4.860973 10.284662 2.194516 3.507138 1.107186 3.996746 2.187636 3.480856 2.764251 7.505574 8.040320 7.877511 9.227017 8.899418 8.748448 11.112353 12.280673 2.533885 3.828704 4.357380 0.000000 5.930755 6.778942 6.589534 9.443557 3.656303 4.026043 8.622763 2.182466 2.811861 1.107886 3.386245 2.178701 2.829292 3.515653 6.245998 6.710390 6.523550 7.647004 7.406336 7.233230 9.428564 10.551056 2.422641 2.633219 3.826210 1.782238 0.000000 4.906008 4.772014 6.359072 7.407209 2.489105 3.874903 7.535713 3.541489 2.206426 3.965624 1.103097 3.503409 2.146200 4.212911 5.086780 4.725254 6.119820 6.485015 5.518865 6.744722 7.925911 9.308006 4.343958 2.485028 2.563024 5.020111 4.170260 0.000000 5.614690 5.380932 6.871645 9.164323 3.095930 4.334139 9.189158 2.889333 2.185975 3.446475 1.109557 2.909601 2.148533 2.931004 6.284639 6.155432 7.319864 8.059579 7.121520 8.142745 9.660628 11.051939 3.899157 3.088329 2.478484 4.283054 4.106674 1.781548 0.000000 5.322079 5.608569 5.980610 10.490299 3.190581 3.613787 9.887104 2.896725 3.457890 2.189787 2.909973 1.109052 2.154304 2.935452 6.441644 6.910556 7.168476 8.643097 8.032804 8.249889 10.692576 12.041675 3.902585 4.122620 4.291215 2.482599 3.089624 3.899569 2.805928 0.000000 4.429764 5.211910 4.832030 9.767111 2.713193 2.552005 8.814705 3.533929 3.983251 2.184492 3.527402 1.105825 2.189488 4.201417 5.422988 6.161902 5.875818 7.582135 7.221873 6.973572 9.775500 11.055286 4.324226 4.194879 5.036023 2.520788 2.463189 4.319266 3.922635 1.783832 0.000000 8.455656 8.498069 9.493859 11.531668 5.760232 6.792145 11.507171 2.198611 2.826941 3.536543 3.612586 4.204119 4.482211 1.105762 9.040296 9.012908 9.824549 10.534496 9.796908 10.543912 11.945576 13.175632 2.496029 3.776189 2.558620 3.781932 4.352220 4.461511 3.247893 3.945705 5.238567 0.000000 7.176028 7.175464 8.107251 11.242298 4.653142 5.549392 11.043152 2.217852 2.876821 2.882612 2.928011 2.939077 3.379414 1.105294 8.049019 8.178038 8.892174 9.919815 9.156561 9.794401 11.619928 12.944620 3.099972 3.916685 3.125153 3.138759 3.919488 3.940076 2.352190 2.366282 3.946907 1.781991 0.000000 8.324455 8.580971 9.091918 12.223957 5.783627 6.508738 11.863448 2.199975 3.539162 2.821146 4.194021 3.605112 4.474511 1.106007 9.101644 9.346513 9.745087 10.817930 10.228289 10.589460 12.486857 13.711460 2.499496 4.355762 3.786160 2.553223 3.774126 5.242776 3.935993 3.237870 4.426011 1.786967 1.783635 0.000000 2.412184 3.316405 2.760088 8.732445 2.094761 1.046169 7.702352 5.242252 5.141153 4.130781 4.145621 2.776672 2.673976 5.915769 3.785986 4.705998 4.375957 6.343227 5.935387 5.669586 8.734920 10.088827 6.116733 5.226500 6.144094 4.659706 4.189659 4.492305 4.562694 3.243258 2.155844 6.846158 5.430171 6.339199 0.000000 2.931608 2.649072 4.417484 4.714063 3.537924 3.853081 4.674611 7.293994 6.135495 7.016496 5.000002 6.065659 4.691149 8.161124 2.170078 1.094158 3.452014 3.448092 2.185628 3.925469 5.175847 6.699351 8.046054 5.879054 6.661615 8.016451 6.818785 4.211873 5.586113 6.637100 6.162520 8.603770 7.739743 9.057926 4.729019 0.000000 2.925603 4.405619 2.682662 6.430936 4.589328 3.604824 4.613615 8.100760 7.591779 7.073490 6.859118 6.275654 5.718456 9.249908 2.175635 3.454373 1.094234 3.459759 3.947018 2.188046 5.942705 7.035928 8.659795 7.083481 8.534829 7.733503 6.498207 6.660647 7.671146 7.107914 5.657372 10.049282 9.023419 9.773818 4.142403 4.341077 0.000000 5.006724 5.101344 6.222673 2.175218 5.467751 5.777405 2.738233 8.604725 7.313576 8.454205 6.587102 7.854447 6.496627 9.698428 3.420429 2.183830 3.943822 2.176416 1.090805 3.450881 2.771320 4.286779 9.111815 6.738843 7.707572 9.499397 7.998508 5.680030 7.359749 8.607705 7.960659 10.016990 9.500075 10.624256 6.770563 2.538880 5.037741 0.000000 4.982363 6.182326 5.111423 4.898195 6.187430 5.596310 2.639605 9.291823 8.568014 8.490892 8.083218 8.004382 7.262320 10.623838 3.404642 3.928759 2.166605 2.190512 3.461158 1.097029 4.038632 4.811362 9.652952 7.809036 9.372553 9.249883 7.716630 7.669872 9.038307 8.962269 7.559734 11.278075 10.563817 11.232465 6.354335 5.022445 2.518607 4.355479 0.000000 6.537608 7.400773 7.029396 3.222561 7.398706 7.170028 1.022396 10.229722 9.261729 9.723938 8.892241 9.383658 8.418661 11.601638 4.702878 4.522065 3.933466 2.075212 3.377342 2.530290 2.065922 2.528123 10.494032 8.404032 9.866424 10.599564 8.924696 8.264708 9.873811 10.357282 9.152862 12.080341 11.612578 12.329295 8.075090 5.505858 4.640873 3.742703 2.292508 0.000000 9.089465 9.614770 9.933421 2.731419 9.345856 9.541689 3.216261 11.493212 10.302045 11.400322 10.169899 11.300652 10.167518 12.848052 7.240997 6.514234 6.883127 4.525924 5.120471 5.580726 2.152978 1.103110 11.594465 9.384652 10.590860 12.368216 10.616457 9.364115 11.126578 12.256407 11.343210 13.063300 12.981868 13.687379 10.551685 7.174268 7.752220 4.715244 5.572703 3.338508 0.000000 9.027798 9.456045 9.751477 2.775505 9.769908 9.826438 3.169753 12.443145 11.233720 12.240029 10.877268 11.931780 10.751280 13.748132 7.189401 6.478210 6.819225 4.478693 5.090435 5.515700 2.154209 1.103938 12.672369 10.393581 11.583693 13.214925 11.507575 10.031611 11.780226 12.843473 11.891648 14.028158 13.756859 14.604593 10.799519 7.143833 7.676887 4.705878 5.496745 3.268901 1.775695 0.000000 8.616238 9.336675 9.191936 3.365967 9.273815 9.204967 2.575246 11.756784 10.696786 11.424876 10.474863 11.231946 10.209548 13.155424 6.754326 6.323562 6.102613 3.986571 4.990817 4.706400 2.219657 1.103833 11.904648 9.772822 11.154231 12.327714 10.589083 9.760382 11.464058 12.219332 11.099058 13.512969 13.249188 13.922786 10.150603 7.172985 6.824393 4.927168 4.418372 2.185306 1.795181 1.794108 0.000000 C15H21N3O3S 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 0 302.2437999999998 AuxInfo=1/0/N:14,22,9,10,11,12,19,20,16,17,8,21,18,13,15,7,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1,21.1/rA:43SO1O1O1N2NNCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1s5;;;s8;s8;s9;s10;s5s11s12;s8;s1;s15;s15;s7;s16s18;s17s18;s4s7;s21;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s6;s16;s17;s19;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3428054 0.1110889 0.0925151 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= 15931 NPrTT= 79925 LenC2= 12747 LenP2D= 38650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.98D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 248 248 249 250 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1369.87203641704 -1368.94675913507 0.925277281965 -1368.49236074147 0.454398393600 -1368.77465399164 -0.282293250169 -1370.52297825527 -1.748324263634 -1370.40776765063 0.115210604645 -1370.63372642353 -0.225958772900 -1370.66725736716 -0.033530943635 -1370.67258563975 -0.005328272583 -1370.67721538011 -0.004629740364 -1370.67758938572 -0.000374005608 -1370.67763880406 -0.000049418340 -1370.67764462127 -0.000005817211 -1370.67766158214 -0.000016960870 -1370.67766129875 0.000000283393 -1370.67766192163 -0.000000622883 -1370.67766206130 -0.000000139669 -1370.67766221491 -0.000000153608 -1370.67766222555 -0.000000010647 -1370.67766222654 -0.000000000986 -1370.67766222683 -0.000000000289 -1370.67766222691 -0.000000000079 -1370.67766222683 0.000000000081 -1370.67766223 23 1.364897253638e+03 -6.982588227314e+03 2.362230599076e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213335. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 5.24D+02 1.06D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 3.13D+02 3.48D+00. 129 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.04D+00 2.11D-01. 129 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 5.37D-04 2.44D-03. 84 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 7.83D-08 2.29D-05. 12 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 8.32D-12 2.27D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 2.02D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 615 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.034 -16.856 226.902 -7.979 -16.339 185.744 458.364 -23.873 436.573 -19.821 -62.185 443.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3793.600S Mon Jan 8 12:59:22 2018 -88.28794 -18.76295 -18.76112 -18.75512 -14.06471 -14.05717 -14.03546 -10.02738 -9.98089 -9.95596 -9.95058 -9.93805 -9.93557 -9.93315 -9.92199 -9.92064 -9.91417 -9.90979 -9.90534 -9.90158 -9.89895 -9.88856 -7.87963 -5.89957 -5.89764 -5.89669 -0.97029 -0.97001 -0.92021 -0.88467 -0.87524 -0.80355 -0.77829 -0.73771 -0.72447 -0.70512 -0.68596 -0.68455 -0.66518 -0.63130 -0.60687 -0.59379 -0.57158 -0.56251 -0.53838 -0.53346 -0.50999 -0.49555 -0.47324 -0.45791 -0.45020 -0.43992 -0.42704 -0.42334 -0.42256 -0.41513 -0.40822 -0.40011 -0.39282 -0.38814 -0.38539 -0.37832 -0.37329 -0.37105 -0.36615 -0.36052 -0.34576 -0.33946 -0.33534 -0.33307 -0.33146 -0.32743 -0.30988 -0.29176 -0.28550 -0.28344 -0.27779 -0.25831 -0.25207 -0.24626 -0.23823 -0.23503 -0.22430 -0.22132 -0.22109 -0.20043 -0.09855 -0.07995 -0.06054 -0.04288 -0.03723 -0.00793 0.00909 0.02263 0.03086 0.05778 0.07890 0.07967 0.08341 0.08656 0.09922 0.10397 0.10778 0.11468 0.11860 0.12044 0.12840 0.13070 0.14416 0.14566 0.15001 0.15223 0.15433 0.16015 0.16582 0.17017 0.17123 0.17908 0.18047 0.18254 0.18812 0.19140 0.20108 0.20630 0.21218 0.22601 0.22862 0.23274 0.23616 0.23969 0.25154 0.25373 0.26130 0.27116 0.28352 0.28923 0.28934 0.29096 0.29887 0.30187 0.30919 0.31725 0.31854 0.32726 0.33713 0.33898 0.34231 0.35187 0.35676 0.35745 0.36296 0.37188 0.37475 0.38533 0.39227 0.40001 0.40369 0.41757 0.42046 0.42141 0.43055 0.43314 0.43509 0.44197 0.45692 0.46824 0.47681 0.48158 0.48334 0.48580 0.49578 0.50066 0.51851 0.52762 0.54066 0.54986 0.55907 0.57143 0.58812 0.60128 0.60494 0.61437 0.61800 0.63101 0.64003 0.65313 0.67586 0.68601 0.69652 0.71048 0.73048 0.74106 0.75113 0.76153 0.77160 0.77525 0.79565 0.80894 0.81040 0.83028 0.83938 0.85656 0.87460 0.89441 0.91343 0.92483 0.93332 0.94086 0.95744 0.96235 0.97193 0.98219 0.98986 1.00804 1.01747 1.03020 1.03805 1.04151 1.05368 1.06120 1.08790 1.10487 1.11156 1.12389 1.12808 1.14629 1.15760 1.18474 1.18943 1.20430 1.22804 1.25421 1.28817 1.29405 1.31689 1.35111 1.36677 1.38437 1.42372 1.43577 1.45928 1.47953 1.56633 1.66587 5.07837 5.08974 5.14493 7.41561 22.26597 22.39093 22.41715 22.52615 22.54132 22.55431 22.59363 22.60787 22.60993 22.63050 22.64815 22.66429 22.67741 22.69686 22.75737 31.40512 31.47188 31.51427 41.43871 41.45064 41.52584 191.65818 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 S O O O N N N 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 0.956247 -0.514588 -0.543743 -0.246249 0.002759 -0.498114 -0.454157 -0.035495 -0.419985 -0.412221 -0.513151 -0.545448 0.177109 -0.740868 -0.066964 -0.224546 -0.213520 0.500177 -0.322617 -0.424221 0.228822 -0.778693 0.210968 0.214373 0.206414 0.207160 0.216841 0.243504 0.219726 0.234651 0.219359 0.219877 0.218309 0.217233 0.295994 0.285723 0.282702 0.319333 0.230274 0.307036 0.262883 0.262607 0.214499 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 S O O O N N N C C C C C C C C C C C C C C C 0.956247 -0.514588 -0.543743 -0.246249 0.002759 -0.202120 -0.147121 0.175473 0.000801 0.011780 -0.049921 -0.091438 0.177109 -0.085449 -0.066964 0.061176 0.069182 0.500177 -0.003283 -0.193947 0.228822 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