Gaussian 09 GINC-KIMIK2035 CBGUSER 000103548 EM64L-G09RevD.01 29-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 388.26679999999976 0 1 AuxInfo=1/0/N:28,27,25,26,22,23,17,16,24,21,15,12,14,20,18,13,11,19,10,9,8,7,5,2,4,6,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,15.3,16.3,18.3,21.1,23.1,24.1,26.1/rA:46SO1OOO1O1OO1NNCCC3C3C3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s10s11;s2s9s12;s9;s14;s1s15;s3s15;s5s10;s4s6s14;s7s18;s20;s21;s21;s3s8;s22;s23;s25s26;s24;s11;s12;s16;s16;s10;s17;s17;s20;s4;s7;s22;s23;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18480.inp" -scrdir="/scratch/" chk=000103548.chk nprocshared=4 mem=7GB #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 000103548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 11 16 13 17 24 19 37 18 19 20 38 24 11 13 14 12 18 33 12 29 13 30 15 19 16 17 31 32 34 35 20 21 36 22 23 25 39 26 40 28 27 41 27 42 43 44 45 46 1.8072 1.8249 1.2088 1.412 1.3718 1.3476 0.9809 1.2292 1.2146 1.4199 0.9725 1.2235 1.4515 1.3507 1.3579 1.4625 1.3947 1.0172 1.5444 1.0969 1.5553 1.0984 1.3543 1.4706 1.5271 1.5099 1.0954 1.0951 1.0956 1.0964 1.5222 1.5105 1.0967 1.3854 1.3856 1.3949 1.0861 1.3949 1.086 1.4987 1.3948 1.0861 1.3949 1.0861 1.086 1.0937 1.0928 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 19 20 11 11 13 12 12 18 1 1 1 9 9 12 10 10 10 11 11 13 2 2 9 9 9 15 14 14 16 1 1 1 15 15 31 3 3 3 15 15 34 5 5 10 4 4 6 7 7 7 18 18 21 20 20 22 21 21 25 21 21 26 3 3 8 22 22 27 23 23 27 25 25 26 24 24 24 44 44 45 1 3 4 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 16 24 37 38 13 14 14 18 33 33 9 12 29 12 29 29 11 13 30 13 30 30 9 12 12 15 19 19 16 17 17 15 31 32 31 32 32 15 34 35 34 35 35 10 20 20 6 14 14 18 21 36 21 36 36 22 23 23 25 39 39 26 40 40 8 28 28 27 41 41 27 42 42 26 43 43 44 45 46 45 46 46 93.485 116.1681 112.1062 107.4919 97.1253 123.7644 139.1102 122.8867 119.3102 117.803 108.6301 116.3911 114.7957 86.4392 112.5323 114.4887 118.8161 113.7357 110.3063 85.3854 114.8109 111.6122 134.1587 136.0882 89.5969 121.4837 116.9697 121.4821 123.3734 124.5917 112.0308 114.5123 108.6568 106.1221 109.5945 109.8917 107.8197 109.3458 111.2535 107.7286 113.62 109.2727 105.3832 124.3372 122.7059 112.9503 126.3215 109.378 124.3005 109.3297 108.845 106.6434 111.6656 110.4097 109.8048 119.3146 119.3216 121.3638 119.3231 121.2492 119.4277 119.3131 122.1352 118.5455 125.6953 110.2521 124.0526 119.9957 120.0064 119.9979 119.998 120.0209 119.9808 120.0063 119.9972 119.9964 109.3881 109.7541 109.786 108.6073 108.6297 110.645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 16 16 16 11 11 11 24 24 24 17 17 37 37 38 38 38 13 13 13 14 14 14 11 11 14 14 11 11 13 13 18 18 18 33 33 33 12 12 33 33 1 1 1 9 9 9 29 29 29 10 10 11 11 30 30 9 9 19 19 9 9 15 15 14 14 14 17 17 17 14 14 14 16 16 16 5 5 5 10 10 10 7 7 18 18 36 36 20 20 23 23 20 20 22 22 21 21 39 39 21 21 40 40 3 3 3 8 8 8 22 22 41 41 23 23 42 42 1 1 1 1 1 1 3 3 3 3 3 4 4 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 16 16 16 17 17 17 24 24 19 19 20 20 20 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 27 27 27 27 27 27 27 27 9 12 29 15 31 32 15 34 35 8 28 6 14 18 21 36 1 12 29 1 12 29 2 12 2 12 15 19 15 19 11 13 30 11 13 30 5 20 5 20 10 13 30 10 13 30 10 13 30 2 9 2 9 2 9 16 17 16 17 4 6 4 6 1 31 32 1 31 32 3 34 35 3 34 35 7 21 36 7 21 36 22 23 22 23 22 23 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 44 45 46 44 45 46 26 43 26 43 25 43 25 43 60.996 156.3964 -65.96 -46.687 76.1998 -168.0903 -89.9941 36.3186 151.3532 -0.0087 179.9755 0.0321 -179.9723 65.1098 -172.6734 -54.2691 126.33 9.6502 -105.4258 -53.5979 -170.2776 74.6463 174.5932 -9.5638 -5.4984 170.3446 14.7686 -168.1087 -165.1221 12.0006 166.1484 68.0087 -58.2712 -13.9411 -112.0808 121.6393 0.0114 179.0965 -179.9004 -0.8153 128.0008 -117.3855 -5.6833 -122.9466 -8.333 103.3692 -9.7709 104.8427 -143.455 -55.8352 128.465 -175.3573 8.9429 69.7546 -105.9452 4.5754 -176.2185 -172.4175 6.7887 -87.1135 92.8822 90.0093 -89.995 18.9614 -103.4176 138.2721 -160.3336 77.2873 -41.023 120.319 -4.6302 -121.9931 -60.3961 174.6547 57.2917 33.0852 -87.4237 150.1099 -146.0171 93.474 -28.9924 149.2303 -30.7935 -89.9777 89.9985 32.8344 -147.1894 179.9826 0.0235 0.0069 -179.9523 -179.9826 -0.8977 -0.0069 179.0781 -0.0005 -179.974 179.9594 -0.0141 0.0005 179.7878 -179.1174 0.6699 -179.8394 -60.7748 61.0495 0.1451 119.2097 -118.9659 -0.0058 -179.9344 179.9677 0.0392 0.0058 179.9344 -179.7816 0.147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 111326 LenC2= 17176 LenP2D= 51817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 9.58D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00176 0.00513 0.00607 0.00670 0.00723 0.00766 0.01100 0.01226 0.01264 0.01356 0.01481 0.01518 0.01619 0.01811 0.01915 0.02054 0.02093 0.02151 0.02157 0.02159 0.02160 0.02185 0.02223 0.02237 0.02263 0.02340 0.02396 0.03305 0.03656 0.03888 0.04177 0.04608 0.04961 0.05089 0.05981 0.06324 0.06664 0.06843 0.07049 0.07097 0.07308 0.07456 0.07505 0.07773 0.08607 0.08759 0.11443 0.11566 0.11830 0.12693 0.13988 0.15282 0.15888 0.15971 0.15991 0.15999 0.16000 0.16005 0.16050 0.16095 0.16481 0.17535 0.18872 0.19286 0.19680 0.21126 0.21422 0.21990 0.21995 0.22285 0.22543 0.22956 0.23406 0.23737 0.24102 0.24759 0.24951 0.25002 0.25048 0.25082 0.25280 0.25564 0.26300 0.26356 0.26646 0.27118 0.28407 0.30578 0.31522 0.32127 0.32621 0.32712 0.33945 0.33978 0.34017 0.34100 0.34195 0.34221 0.34337 0.34482 0.34516 0.34762 0.35229 0.35267 0.35268 0.35274 0.35305 0.35621 0.36452 0.38884 0.41048 0.42387 0.43005 0.43846 0.44851 0.46469 0.46760 0.47481 0.47857 0.47968 0.49170 0.49945 0.51327 0.51860 0.54540 0.54791 0.59878 0.89538 0.93403 0.97004 1.00118 RFO step: Lambda=-5.94370674D-08. 1 2 3 0.00222233 0.00000185 0.00000000 0.00000083 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 D116 D117 3.57058 3.59153 2.33812 2.85429 2.65895 2.64004 1.88197 2.39958 2.35716 2.74255 1.89211 2.36259 2.79505 2.70398 2.66250 2.73402 2.60536 1.93693 2.96999 2.08054 2.96759 2.08785 2.60425 2.84456 2.87651 2.85906 2.08810 2.08610 2.07402 2.08369 2.94895 2.87904 2.10520 2.67859 2.67606 2.67334 2.07581 2.66672 2.06828 2.85796 2.67036 2.07028 2.67547 2.07040 2.07019 2.07720 2.08541 2.08587 1.61915 2.01535 1.89561 1.85852 1.65596 2.21917 2.35495 2.12316 2.08748 2.06095 1.92913 2.02034 1.91908 1.54715 1.98882 2.03266 2.07812 2.05349 1.89098 1.50165 1.96016 1.95656 2.32406 2.38015 1.57842 2.10676 1.96709 2.20478 2.15642 2.14643 1.97859 2.04269 1.88243 1.82466 1.92480 1.91307 1.86656 1.91808 1.90862 1.79524 1.96706 1.93725 1.92983 2.15511 2.08616 2.04133 2.14434 1.97735 2.16132 1.87986 1.94058 1.91854 1.97419 1.84579 1.90228 2.09877 2.09871 2.08535 2.10100 2.09333 2.08832 2.09611 2.07447 2.11229 2.14703 1.92389 2.21223 2.09332 2.09302 2.09679 2.10053 2.09064 2.09201 2.08987 2.09610 2.09718 1.91376 1.92529 1.92058 1.91771 1.91452 1.87162 0.93286 2.65691 -1.27789 -0.81578 1.36552 -2.93542 -1.60068 0.56719 2.61846 0.00402 -3.12930 0.06325 -3.09765 0.29151 2.46361 -1.71155 2.04293 -0.00057 -2.06887 -0.79395 -2.83745 1.37744 -3.10874 0.00057 -0.31170 2.79762 0.20842 -2.83699 -2.49727 0.74050 -2.05166 2.45728 0.21607 1.25616 -0.51808 -2.75929 0.01531 3.11984 2.99310 -0.18555 2.23788 -1.95802 0.00178 -2.08677 0.00052 1.96032 -0.05834 2.02894 -2.29444 -1.06616 2.10956 3.10693 -0.00054 1.14356 -1.96390 0.00644 -3.06740 3.03786 -0.03599 -2.50218 0.61988 0.74207 -2.41905 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2.08371 2.94892 2.87901 2.10525 2.67857 2.67608 2.67336 2.07579 2.66673 2.06827 2.85792 2.67037 2.07028 2.67547 2.07041 2.07019 2.07721 2.08540 2.08589 1.61896 2.01533 1.89561 1.85842 1.65587 2.21914 2.35498 2.12311 2.08755 2.06093 1.92917 2.02042 1.91911 1.54716 1.98874 2.03257 2.07801 2.05333 1.89083 1.50172 1.96040 1.95673 2.32409 2.38012 1.57843 2.10673 1.96709 2.20481 2.15640 2.14635 1.97869 2.04246 1.88229 1.82472 1.92493 1.91324 1.86657 1.91810 1.90874 1.79538 1.96700 1.93714 1.92975 2.15511 2.08614 2.04135 2.14432 1.97739 2.16130 1.87989 1.94048 1.91853 1.97442 1.84567 1.90225 2.09873 2.09872 2.08537 2.10099 2.09335 2.08832 2.09610 2.07442 2.11235 2.14697 1.92386 2.21232 2.09332 2.09303 2.09677 2.10053 2.09066 2.09200 2.08987 2.09609 2.09717 1.91380 1.92537 1.92053 1.91776 1.91440 1.87160 0.93311 2.65724 -1.27758 -0.81669 1.36450 -2.93646 -1.60089 0.56699 2.61829 0.00427 -3.12906 0.06321 -3.09759 0.29302 2.46535 -1.70992 2.04317 -0.00043 -2.06862 -0.79348 -2.83708 1.37792 -3.10880 0.00043 -0.31204 2.79720 0.20785 -2.83756 -2.49747 0.74030 -2.05239 2.45664 0.21545 1.25545 -0.51871 -2.75990 0.01515 3.11965 2.99294 -0.18574 2.23786 -1.95821 0.00183 -2.08672 0.00039 1.96044 -0.05841 2.02871 -2.29444 -1.06624 2.10956 3.10698 -0.00041 1.14331 -1.96408 0.00610 -3.06777 3.03751 -0.03636 -2.50190 0.62027 0.74236 -2.41866 0.43259 -1.72703 2.50542 -2.77088 1.35268 -0.69805 2.01598 -0.11771 -2.29301 -1.06415 3.08535 0.91005 -0.30499 -2.45672 1.74576 2.87216 0.72042 -1.36028 2.50496 -0.66541 -1.66031 1.45251 0.38748 -2.78289 3.09351 -0.08315 -0.01953 3.08700 -3.09781 0.07065 0.01523 -3.09950 0.00763 3.13755 -3.09899 0.03093 0.00092 -3.13938 3.11504 -0.02525 -3.11127 -0.99685 1.06474 0.03898 2.15339 -2.06820 0.00860 3.13997 -3.12129 0.01008 -0.01290 3.13892 3.12740 -0.00397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000011 0.008063 0.002222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.187096e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 11 16 13 17 24 19 37 18 19 20 38 24 11 13 14 12 18 33 12 29 13 30 15 19 16 17 31 32 34 35 20 21 36 22 23 25 39 26 40 28 27 41 27 42 43 44 45 46 1.8895 1.9006 1.2373 1.5104 1.4071 1.397 0.9959 1.2698 1.2474 1.4513 1.0013 1.2502 1.4791 1.4309 1.4089 1.4468 1.3787 1.025 1.5716 1.101 1.5704 1.1048 1.3781 1.5053 1.5222 1.5129 1.105 1.1039 1.0975 1.1026 1.5605 1.5235 1.114 1.4174 1.4161 1.4147 1.0985 1.4112 1.0945 1.5124 1.4131 1.0955 1.4158 1.0956 1.0955 1.0992 1.1036 1.1038 -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 = -0.0001|-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 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 11 17 19 20 11 11 13 12 12 18 1 1 1 9 9 12 10 10 10 11 11 13 2 2 9 9 9 15 14 14 16 1 1 1 15 15 31 3 3 3 15 15 34 5 5 10 4 4 6 7 7 7 18 18 21 20 20 22 21 21 25 21 21 26 3 3 8 22 22 27 23 23 27 25 25 26 24 24 24 44 44 45 1 3 4 7 9 9 9 10 10 10 11 11 11 11 11 11 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123.0158 110.2309 126.7514 119.9383 119.9213 120.137 120.3517 119.7848 119.8634 119.7405 120.0974 120.1595 109.6504 110.3108 110.0411 109.8764 109.6937 107.2358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 16 16 16 11 11 11 24 24 24 17 17 37 37 38 38 38 13 13 13 14 14 14 11 11 14 14 11 11 13 13 18 18 18 33 33 33 12 12 33 33 1 1 1 9 9 9 29 29 29 10 10 11 11 30 30 9 9 19 19 9 9 15 15 14 14 14 17 17 17 14 14 14 16 16 16 5 5 5 10 10 10 7 7 18 18 36 36 20 20 23 23 20 20 22 22 21 21 39 39 21 21 40 40 3 3 3 8 8 8 22 22 41 41 23 23 42 1 1 1 1 1 1 3 3 3 3 3 4 4 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 11 11 11 16 16 16 17 17 17 24 24 19 19 20 20 20 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 27 27 27 27 27 27 27 9 12 29 15 31 32 15 34 35 8 28 6 14 18 21 36 1 12 29 1 12 29 2 12 2 12 15 19 15 19 11 13 30 11 13 30 5 20 5 20 10 13 30 10 13 30 10 13 30 2 9 2 9 2 9 16 17 16 17 4 6 4 6 1 31 32 1 31 32 3 34 35 3 34 35 7 21 36 7 21 36 22 23 22 23 22 23 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 44 45 46 44 45 46 26 43 26 43 25 43 25 53.4487 152.2296 -73.2178 -46.7409 78.2384 -168.1872 -91.7123 32.4975 150.0265 0.2303 -179.296 3.6242 -177.4824 16.7025 141.1542 -98.0644 117.0515 -0.0326 -118.5374 -45.4898 -162.5739 78.9213 -178.1179 0.0326 -17.8589 160.2916 11.9417 -162.5476 -143.0829 42.4277 -117.5516 140.7916 12.3798 71.9729 -29.6839 -158.0956 0.8773 178.7537 171.4923 -10.6313 128.2211 -112.1863 0.1018 -119.5629 0.0297 112.3178 -3.3427 116.2499 -131.462 -61.0866 120.8688 178.0139 -0.0307 65.5214 -112.5232 0.3691 -175.7493 174.0564 -2.0621 -143.3644 35.5167 42.5176 -138.6014 24.7241 -99.0278 143.4848 -158.8223 77.4258 -40.0616 115.4876 -6.7565 -131.4061 -60.9892 176.7667 52.1172 -17.4029 -140.6866 100.0989 164.6327 41.3491 -77.8655 143.4976 -38.1481 -95.1615 83.1928 22.1698 -159.476 177.2514 -4.7586 -1.1154 176.8746 -177.4967 4.0419 0.8702 -177.5912 0.4356 179.768 -177.5601 1.7723 0.0516 -179.8743 178.4791 -1.4468 -178.3564 -57.2175 60.9032 2.1394 123.2783 -118.601 0.4915 179.904 -178.8395 0.5731 -0.7363 179.8515 179.1896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.26679999999976 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4.437324 4.403319 4.494673 6.148375 5.384081 1.451543 2.588710 0.000000 2.851800 2.566940 6.332227 4.791717 2.889965 5.072583 4.832608 6.574757 2.052754 1.462453 1.544439 0.000000 3.503284 1.208845 5.890990 3.482535 3.239994 3.747287 5.587136 5.765161 1.350699 2.527615 2.101844 1.555303 0.000000 3.108170 3.220511 3.472871 2.300811 5.766892 2.377200 7.968055 3.619727 1.357855 4.560426 2.478227 3.396137 2.537939 0.000000 2.824021 4.514765 2.384510 3.137048 6.820650 3.245533 8.889153 3.336195 2.366176 5.356402 2.888347 4.166159 3.689781 1.354322 0.000000 1.824943 5.231151 2.901788 4.454026 6.942752 4.692155 8.767360 4.418711 2.907528 5.222496 2.645284 4.078602 4.179031 2.538066 1.527136 0.000000 4.149600 5.725091 1.411987 3.535061 8.253083 3.497526 10.353706 2.722178 3.779999 6.833528 4.383630 5.664836 5.055472 2.536872 1.509870 2.518267 0.000000 5.256727 3.418939 8.574371 6.631751 1.229215 6.628303 2.400832 8.406389 4.247543 1.394662 3.881540 2.509742 3.201288 5.578904 6.528155 6.517873 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7.314985 5.181200 4.387458 4.760615 3.669225 9.617293 5.561845 10.338264 10.256864 9.384956 11.256402 1.498707 9.615963 11.449698 10.675918 0.000000 2.476337 3.907991 4.790719 5.083720 4.844908 4.652050 6.203779 5.112566 2.128519 2.725635 1.096947 2.234524 2.775723 2.931554 3.204948 2.913381 4.578506 4.087774 4.183814 4.928454 5.373013 4.999042 6.538168 5.034898 5.929672 7.274468 7.008839 5.776449 0.000000 2.879439 3.027553 6.899860 5.091164 2.896639 5.789561 4.944403 7.370090 2.725562 2.111884 2.239496 1.098358 2.209922 3.967162 4.633564 4.398643 6.117286 2.815759 4.930477 4.204161 5.205335 5.639893 6.060528 7.437121 6.815443 7.167393 7.498731 8.471013 3.105066 0.000000 2.410253 5.794930 2.749937 5.246585 7.345721 5.050389 8.904241 4.245063 3.441707 5.390032 2.942832 4.475415 4.701339 3.138905 2.157327 1.095405 2.905855 6.753092 4.465598 7.685324 8.163015 7.698642 9.310495 3.554921 8.497035 9.980756 9.611022 4.139674 2.795273 4.946188 0.000000 2.374786 6.069092 3.031442 4.880368 7.786621 5.398883 9.665256 4.939528 3.830129 6.162504 3.617652 4.952919 5.064823 3.327567 2.160892 1.095113 2.631781 7.432440 4.535728 8.576712 9.201921 8.941834 10.259718 4.255757 9.806096 11.021098 10.812612 5.061530 3.967298 5.097472 1.770138 0.000000 4.166994 4.013211 7.269197 6.570162 3.198823 6.221730 3.780643 7.283956 3.643951 1.017175 2.757559 2.151711 3.233079 4.883063 5.525205 5.256180 6.965105 2.074393 5.842876 2.513348 3.240666 3.213314 4.508349 7.391468 4.487052 5.489364 5.480561 8.082136 2.502349 2.879114 5.215753 6.231065 0.000000 4.972484 5.672020 2.077395 3.056274 8.455465 2.902278 10.664834 2.439874 4.074765 7.239632 4.962145 6.087704 5.215954 2.721335 2.192171 3.492875 1.095596 8.286241 2.578403 9.462529 9.575777 9.178920 10.341959 2.522006 9.601095 10.718406 10.368056 3.959635 5.184317 6.574683 3.908695 3.663568 7.445652 0.000000 4.300878 6.333133 2.034348 3.920533 8.788798 4.382334 10.963544 3.715918 4.404212 7.439084 4.921999 6.168950 5.653680 3.241867 2.138817 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AuxInfo=1/0/N:28,27,25,26,22,23,17,16,24,21,15,12,14,20,18,13,11,19,10,9,8,7,5,2,4,6,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,15.3,16.3,18.3,21.1,23.1,24.1,26.1/rA:46SO1OOO1O1OO1NNCCC3C3C3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s10s11;s2s9s12;s9;s14;s1s15;s3s15;s5s10;s4s6s14;s7s18;s20;s21;s21;s3s8;s22;s23;s25s26;s24;s11;s12;s16;s16;s10;s17;s17;s20;s4;s7;s22;s23;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.672571 0.000000 4.874435 6.815335 0.000000 5.465685 4.198945 4.118890 0.000000 4.619805 4.886491 9.063678 8.348635 0.000000 5.486177 3.165719 4.954765 2.323525 7.343784 0.000000 7.042669 6.507324 11.094982 10.291722 2.668733 8.830171 0.000000 6.101862 6.442363 2.336640 3.465684 9.529759 3.719209 11.225321 0.000000 2.778135 2.449552 4.674108 3.575017 4.958345 2.845735 6.924169 4.755343 0.000000 4.091550 3.340236 7.576945 6.667106 2.333375 5.280365 3.687688 7.614818 3.262877 0.000000 1.889469 3.379311 5.110297 4.951600 3.996316 4.219125 6.057831 5.597667 1.479078 2.602443 0.000000 2.936164 2.609564 6.547970 5.558947 2.843566 4.579727 4.888050 6.795005 2.132561 1.446782 1.571649 0.000000 3.547033 1.237281 6.069370 4.231985 4.240146 3.230800 6.085518 5.966288 1.430887 2.582332 2.143632 1.570383 0.000000 3.249857 3.286847 3.532620 2.425040 6.309044 2.431590 8.330101 3.613405 1.408934 4.665039 2.586441 3.514769 2.622990 0.000000 2.925625 4.548757 2.475053 3.006557 6.879471 3.623431 9.055315 3.402423 2.422264 5.487828 3.015930 4.283317 3.755532 1.378110 0.000000 1.900554 5.238817 2.994207 4.502143 6.359218 4.913458 8.631033 4.502197 2.939508 5.339317 2.743966 4.178635 4.213381 2.556391 1.522183 0.000000 4.253993 5.741795 1.510424 2.940295 8.386800 4.195337 10.561632 2.755932 3.831171 6.973425 4.518090 5.781520 5.116482 2.541302 1.512949 2.536281 0.000000 4.762461 4.414823 8.735986 7.944793 1.269805 6.638728 2.432941 8.931773 4.515884 1.378695 3.655535 2.467220 3.774516 5.917782 6.633000 6.279137 8.140945 0.000000 4.730456 3.286541 4.081407 1.397048 7.272542 1.247353 9.078000 3.329832 2.426572 5.425360 3.841124 4.437977 3.143385 1.505277 2.573454 3.977352 3.094206 6.749195 0.000000 6.167462 5.529584 9.870847 9.132196 2.449656 7.558168 1.451293 9.878105 5.758449 2.507351 4.938387 3.869460 5.017778 7.150502 7.914423 7.583776 9.400170 1.560515 7.860143 0.000000 6.983085 5.336688 10.175487 9.027137 3.651395 7.203171 2.454716 9.829626 5.955107 2.938846 5.464488 4.341391 5.083765 7.300517 8.255458 8.188473 9.685955 2.573495 7.731706 1.523525 0.000000 7.240267 5.576114 9.816118 8.842615 4.684292 6.819800 3.690998 9.246147 5.941883 3.373119 5.554866 4.728851 5.282588 7.174710 8.138111 8.171367 9.482346 3.463947 7.489235 2.550711 1.417447 0.000000 7.808480 5.451496 11.047304 9.410993 4.203732 7.619859 2.889513 10.604822 6.601314 3.756812 6.313775 4.988460 5.499747 7.928331 8.995331 9.054956 10.412064 3.355530 8.201129 2.549528 1.416110 2.447500 0.000000 5.782316 7.026925 1.407058 4.208803 9.581250 4.647628 11.380685 1.250228 5.024028 7.835090 5.596535 6.971901 6.371954 3.909495 3.265703 4.018153 2.467619 9.077252 4.069538 10.065263 10.190619 9.651198 11.069724 0.000000 8.242075 5.891410 10.353961 9.031283 5.894595 6.857644 4.852336 9.476404 6.555217 4.410363 6.448477 5.629521 5.841441 7.672313 8.755601 9.001243 10.006711 4.679807 7.715859 3.852585 2.457351 1.414670 2.829924 10.035021 0.000000 8.744899 5.775568 11.529015 9.591343 5.517129 7.656365 4.268119 10.808031 7.159191 4.708304 7.112223 5.848631 6.039498 8.382761 9.558703 9.810590 10.893309 4.596606 8.410971 3.846114 2.449704 2.821468 1.411168 11.407287 2.446681 0.000000 8.940855 5.982949 11.199780 9.401540 6.245235 7.281721 5.086312 10.266637 7.135096 4.984116 7.171314 6.131596 6.194542 8.259176 9.443767 9.784146 10.698174 5.145162 8.173214 4.359537 2.836734 2.448154 2.452551 10.915112 1.413093 1.415796 0.000000 6.689861 8.340814 2.395581 5.713024 10.471886 5.963807 12.146672 2.472455 6.228740 8.756203 6.571867 8.021810 7.600969 5.259504 4.534512 4.942138 3.794389 9.939974 5.507965 10.816245 10.981581 10.336836 11.972434 1.512369 10.743127 12.325898 11.743474 0.000000 2.490413 4.134069 5.064639 5.468835 4.342045 4.483720 6.070852 5.456779 2.173006 2.779965 1.100973 2.285686 2.934084 3.090349 3.392187 3.015956 4.789735 3.810940 4.263814 4.842289 5.350532 5.220812 6.384706 5.386378 6.146242 7.160327 7.054961 6.162908 0.000000 2.893075 3.058854 7.082523 6.066500 2.384842 5.401355 4.811969 7.569829 2.864496 2.078475 2.238089 1.104842 2.234375 4.115424 4.729065 4.454037 6.209804 2.532345 5.110412 4.080971 4.770617 5.416115 5.274483 7.673548 6.381886 6.261304 6.756240 8.748831 3.083659 0.000000 2.474040 5.879185 2.829822 5.126350 6.665153 5.264863 8.747858 4.355089 3.451525 5.550373 3.048080 4.602620 4.784980 3.143141 2.168903 1.104973 2.941549 6.478687 4.480954 7.639990 8.252853 8.096865 9.249076 3.697767 8.947249 10.001810 9.862500 4.338468 2.908610 5.014656 0.000000 2.425811 6.038764 3.115260 4.943393 7.041967 5.751858 9.432315 5.011455 3.892183 6.268357 3.714869 5.045359 5.083076 3.371328 2.159546 1.103919 2.648240 7.113542 4.695021 8.472058 9.157860 9.211770 9.993957 4.379600 10.069398 10.789889 10.823144 5.229996 4.057120 5.141345 1.775016 0.000000 4.770762 3.382679 7.663808 6.635366 3.224305 4.948408 3.972767 7.405523 3.440735 1.024978 3.050242 2.146833 2.787196 4.773978 5.719092 5.752687 7.140669 2.069267 5.317446 2.622627 2.545759 2.616295 3.431223 7.736292 3.519868 4.159573 4.196640 8.623664 3.005384 2.986993 5.868555 6.760290 0.000000 5.070041 5.662331 2.141214 2.153367 8.901688 3.726338 10.999930 2.405736 4.098260 7.341523 5.067518 6.172806 5.251171 2.693616 2.185270 3.500807 1.097523 8.580306 2.664763 9.808104 9.939991 9.688540 10.569783 2.571765 10.068685 10.921398 10.677740 4.029840 5.379534 6.656376 3.928893 3.686585 7.409830 0.000000 4.407829 6.358061 2.058768 3.592123 8.764968 5.142360 11.086449 3.726120 4.520109 7.590935 5.074525 6.310372 5.737091 3.322120 2.168024 2.748536 1.102640 8.667991 3.964452 10.007980 10.404659 10.305624 11.109944 3.272478 10.899766 11.664689 11.561715 4.413684 5.447549 6.570055 3.288913 2.399392 7.875411 1.808538 0.000000 6.152963 6.124091 9.685733 9.392141 2.996670 7.791117 2.109315 9.747671 5.942082 2.880314 4.968736 4.212460 5.447935 7.281995 7.923817 7.477662 9.380527 2.149503 8.076956 1.114023 2.160300 2.642123 3.431727 9.844169 4.047342 4.596200 4.845745 10.454571 4.642781 4.535506 7.376661 8.378503 2.918032 9.858773 10.007682 0.000000 6.408163 4.580171 4.804839 0.995898 9.023404 2.394786 10.826622 3.726217 4.315139 7.243634 5.745490 6.239137 4.813330 3.278160 3.948971 5.459143 3.773398 8.543768 1.957444 9.648971 9.399326 9.146059 9.702184 4.663116 9.183707 9.740999 9.480216 6.118244 6.212270 6.795535 6.020879 5.919874 7.104658 2.846701 4.438045 9.940660 0.000000 6.575067 6.414941 10.897531 10.150760 2.038091 8.886868 1.001259 11.211450 6.759698 3.668635 5.821928 4.648946 5.940365 8.152187 8.793626 8.277287 10.306280 2.298276 9.001834 1.983300 3.207835 4.460626 3.585422 11.303987 5.659139 4.993015 5.879532 12.105041 5.953708 4.363159 8.464038 8.995878 4.194566 10.795007 10.742389 2.602748 10.747721 0.000000 6.919652 5.916319 9.337651 8.826771 4.809199 6.833332 4.012706 8.850332 5.823684 3.424222 5.283261 4.735550 5.416306 7.006266 7.837310 7.760472 9.155213 3.593092 7.439890 2.758915 2.184022 1.098470 3.443628 9.153513 2.178422 3.919278 3.440932 9.711697 4.752686 5.493911 7.551053 8.807410 2.700738 9.439869 9.987143 2.402769 9.186378 4.717721 0.000000 7.919685 5.690415 11.506098 9.799963 3.918540 8.184763 2.576928 11.219684 6.952869 4.050565 6.605628 5.165566 5.768926 8.306773 9.335482 9.320594 10.782850 3.381570 8.655674 2.736432 2.167807 3.432893 1.094485 11.644650 3.924002 2.186643 3.450091 12.597694 6.804716 5.221023 9.598129 10.189409 3.986988 10.974491 11.397339 3.762913 10.135533 3.102460 4.338918 0.000000 8.661615 6.408849 10.292415 9.130605 6.758254 6.871796 5.804204 9.247301 6.867131 5.085471 6.829010 6.221271 6.327525 7.859440 8.914571 9.223621 10.070656 5.507861 7.811645 4.727957 3.448272 2.178913 3.925409 9.834660 1.095547 3.441305 2.179810 10.443310 6.402157 7.078423 9.073997 10.316068 4.119569 10.093745 11.023369 4.735915 9.223835 6.611933 2.504764 5.019353 0.000000 9.497246 6.214932 12.311055 10.090050 6.168720 8.230511 4.926595 11.550874 7.863806 5.540055 7.913039 6.569999 6.647198 9.054587 10.274066 10.587914 11.587857 5.384034 8.992516 4.722081 3.440986 3.917049 2.174345 12.203724 3.439116 1.095610 2.179356 13.186085 8.059581 6.884435 10.854736 11.536965 5.068967 11.558783 12.333731 5.558639 10.183985 5.582415 5.014717 2.519664 4.346613 0.000000 9.811859 6.550248 11.755395 9.764017 7.294728 7.599661 6.151415 10.634685 7.821002 5.949760 8.003418 7.009386 6.892039 8.846797 10.079653 10.540416 11.256554 6.199941 8.590815 5.454930 3.932226 3.441754 3.444621 11.373138 2.179343 2.182443 1.095495 12.202741 7.889417 7.666549 10.622248 11.588047 5.119931 11.143448 12.156299 5.921200 9.733738 6.945985 4.346099 4.356917 2.512512 2.511729 0.000000 7.478421 8.682168 3.340231 6.083439 10.978391 6.077184 12.479353 2.630563 6.712038 9.120290 7.128508 8.503282 8.015522 5.791764 5.277805 5.809905 4.605884 10.338318 5.828752 11.102595 11.138712 10.373411 12.121070 2.147925 10.657911 12.366527 11.670782 1.099207 6.645328 9.317750 5.193236 6.206660 8.867613 4.656795 5.330346 10.722622 6.338823 12.521223 9.744324 12.820918 10.254032 13.227607 12.050264 0.000000 6.269080 8.383081 2.647337 6.233700 9.990182 6.297510 11.619349 3.193795 6.126572 8.381100 6.220207 7.721767 7.516694 5.342560 4.549981 4.633441 4.085797 9.482371 5.843869 10.315401 10.585520 9.954106 11.661709 2.159567 10.471140 12.106453 11.547910 1.103552 5.692884 8.432698 3.834585 4.953093 8.290559 4.559335 4.664551 9.868622 6.745479 11.568552 9.249023 12.275007 10.191883 13.016449 12.078717 1.803033 0.000000 7.259642 9.141799 2.671690 6.212407 11.283182 6.785262 13.067667 3.167965 7.021380 9.665187 7.365710 8.844935 8.414334 5.958264 5.080288 5.427734 4.094486 10.828388 6.213068 11.766848 11.987721 11.387808 12.969386 2.156334 11.818061 13.349844 12.801739 1.103796 7.030240 9.496964 4.886499 5.501954 9.594158 4.330584 4.476001 11.411635 6.616720 12.975131 10.764988 13.558703 11.536686 14.195864 13.266010 1.801212 1.777090 0.000000 0.2811047 0.0770807 0.0701826 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= 302 302 302 302 302 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 111326 LenC2= 16894 LenP2D= 50771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.01D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 300 300 300 300 300 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1728.42253374586 -1727.74535886080 0.677174885061 -1728.75717764825 -1.011818787449 -1728.89415706755 -0.136979419294 -1729.03775216057 -0.143595093021 -1729.05233773230 -0.014585571737 -1729.05453745323 -0.002199720927 -1729.05476163670 -0.000224183469 -1729.05479571092 -0.000034074219 -1729.05480265863 -0.000006947707 -1729.05489081021 -0.000088151584 -1729.05489419439 -0.000003384182 -1729.05489167021 0.000002524184 -1729.05489506438 -0.000003394174 -1729.05489516006 -0.000000095673 -1729.05489516234 -0.000000002288 -1729.05489516266 -0.000000000311 -1729.05489516276 -0.000000000108 -1729.05489516278 -0.000000000017 -1729.05489516 19 1.724237164699e+03 -9.624552141754e+03 3.389070358355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 939524096 MDV= 939308579 LenX= 939308579 LenY= 939203162 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. -2.08901529e+00 -9.47382532e-02 -2.43119011e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 8 8 8 8 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 0.004907055 -0.034365838 -0.020492600 0.015205485 0.013081416 0.046832952 -0.020366640 0.002311116 -0.025825500 -0.009827256 -0.027746750 0.018083734 0.001024538 -0.023842501 0.032658429 0.003641902 0.047605865 0.015993976 0.025144354 -0.001015788 0.008476242 0.015725678 0.005945357 0.033195136 -0.028063723 0.023919494 -0.016508128 -0.003175291 -0.001789168 -0.007164127 0.017090972 -0.003192588 -0.001643948 0.032393069 0.004296913 0.000513133 0.023217243 -0.028099062 -0.009479798 -0.023312822 -0.000172425 -0.000662601 -0.011978148 -0.007814795 -0.013711844 -0.008550285 0.017711701 0.006114490 0.014541202 -0.031499501 0.034587604 -0.017379195 0.012269597 -0.024578065 0.004813845 -0.009537567 -0.015257358 0.002538649 0.009849426 -0.008393184 -0.003590323 -0.025793714 -0.009291892 -0.007388960 0.010304361 -0.006272240 0.011733665 -0.001224753 0.017555783 -0.009774076 0.020859310 -0.027725267 -0.006778178 0.009905842 -0.005893181 0.005972593 0.002320450 0.007155447 0.002720328 0.012514475 0.004163455 0.000573784 0.005682023 -0.001137190 -0.002977365 0.002215235 -0.005491090 -0.002983584 -0.004479428 0.001137269 -0.002387120 0.002562539 -0.006198548 -0.004779005 -0.002131040 -0.000506337 -0.001676666 0.001703379 -0.003730880 0.004075300 0.006230881 0.004749584 -0.005712873 -0.003176506 -0.005328818 -0.010480647 0.006252705 -0.010385612 0.001293365 0.004649851 0.012741994 0.002317402 -0.017782968 -0.001602858 -0.003972440 -0.001928302 -0.006565879 0.000210259 -0.007371625 -0.002356582 -0.002869147 0.005376749 -0.002891655 0.004010724 0.000805776 0.004884240 0.001090723 0.006434855 0.001905064 0.001276038 0.003711206 0.001340837 -0.001408774 -0.003162038 -0.007895922 -0.006085657 -0.002394168 -0.005098266 0.047605865 0.014062403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1729.12622344276 -1729.12625435557 -0.000030912807 -1729.12625330557 0.000001049994 -1729.12625461705 -0.000001311479 -1729.12625465138 -0.000000034332 -1729.12625467493 -0.000000023542 -1729.12625467684 -0.000000001911 -1729.12625467696 -0.000000000121 -1729.12625467700 -0.000000000046 -1729.12625468 9 1.722028116850e+03 -9.509293990517e+03 3.332559009564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 939524096 MDV= 939308579 LenX= 939308579 LenY= 939203162 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. (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 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-14.061166 -10.059583 -10.046545 -10.034678 -10.027248 -9.999395 -9.993430 -9.984939 -9.976999 -9.976117 -9.961932 -9.960273 -9.927067 -9.922399 -9.919151 -9.917237 -9.914670 -9.913996 -9.910924 -7.705958 -5.728898 -5.725629 -5.714274 -1.035151 -1.020508 -0.993879 -0.985115 -0.955219 -0.944964 -0.933421 -0.929141 -0.879279 -0.797598 -0.787459 -0.759794 -0.722998 -0.713447 -0.690732 -0.683713 -0.669286 -0.648554 -0.632756 -0.617149 -0.590906 -0.571742 -0.564393 -0.556445 -0.539248 -0.521091 -0.515454 -0.497440 -0.480852 -0.478506 -0.464923 -0.456953 -0.451032 -0.448642 -0.443454 -0.437348 -0.428527 -0.424099 -0.420144 -0.419384 -0.409543 -0.402028 -0.399648 -0.398377 -0.395416 -0.384164 -0.382655 -0.381727 -0.375808 -0.372646 -0.367069 -0.362878 -0.354546 -0.348000 -0.341463 -0.334565 -0.329228 -0.316627 -0.316208 -0.308854 -0.295026 -0.289481 -0.288088 -0.276482 -0.263133 -0.253780 -0.251863 -0.246254 -0.240954 -0.236067 -0.233687 -0.226541 -0.217957 -0.215211 -0.109643 -0.066514 -0.061437 -0.057229 -0.050699 -0.045202 -0.030074 -0.021858 0.008477 0.026338 0.042584 0.049774 0.055523 0.063429 0.071859 0.080992 0.088974 0.090652 0.092408 0.097506 0.100952 0.106608 0.114105 0.119920 0.126065 0.127148 0.129116 0.133679 0.140074 0.145287 0.149636 0.151100 0.153753 0.159497 0.161988 0.167857 0.173228 0.179088 0.183078 0.186298 0.193869 0.201612 0.210176 0.211963 0.223036 0.224998 0.228572 0.236470 0.237520 0.240744 0.248964 0.250428 0.252126 0.263791 0.267813 0.270909 0.273596 0.281072 0.283344 0.290544 0.304056 0.310399 0.315572 0.318807 0.328772 0.330582 0.336634 0.337969 0.342583 0.348002 0.353452 0.358378 0.361139 0.365524 0.370320 0.375844 0.377894 0.384618 0.390064 0.393122 0.395783 0.405515 0.406354 0.413428 0.416643 0.425095 0.428443 0.438589 0.441783 0.460000 0.464183 0.472284 0.474318 0.479816 0.489570 0.499971 0.504348 0.509367 0.515966 0.520688 0.538268 0.544815 0.549942 0.557507 0.571758 0.581979 0.588205 0.593845 0.600562 0.606365 0.608286 0.621404 0.626144 0.642580 0.651237 0.651844 0.657582 0.680717 0.697363 0.703590 0.711569 0.719115 0.726298 0.736003 0.748924 0.755435 0.770606 0.782445 0.791566 0.799805 0.809096 0.821713 0.831559 0.839610 0.847328 0.854753 0.864677 0.873329 0.876056 0.887640 0.896832 0.900981 0.908387 0.923091 0.932108 0.953933 0.960280 0.969388 0.987227 0.993249 0.998516 1.003616 1.011662 1.019765 1.021847 1.040293 1.044866 1.049085 1.066697 1.080913 1.092577 1.100289 1.112338 1.118980 1.146698 1.161787 1.183950 1.196955 1.205773 1.222008 1.228622 1.247122 1.277445 1.299075 1.312072 1.343660 1.478023 1.482379 1.520241 1.595246 1.627472 1.642566 1.650841 1.696735 1.738770 1.766430 5.123474 5.134397 5.232814 7.390859 22.290783 22.307585 22.353753 22.418143 22.439160 22.490846 22.502051 22.529576 22.547312 22.556598 22.590863 22.593511 22.610533 22.611319 22.643864 22.675282 22.706658 22.767232 31.474677 31.493659 41.441052 41.484191 41.503396 41.507548 41.511610 41.536909 41.548926 191.631349 121.096182 29.115863 29.116118 29.116668 29.116663 29.116977 29.117760 29.117798 22.043610 22.044693 15.956385 15.958178 15.956209 15.956732 15.957825 15.955188 15.956343 15.957696 15.957435 15.955954 15.956365 15.954639 15.954925 15.954862 15.956043 15.956139 15.955916 15.954559 18.392959 17.453993 17.458987 17.474147 2.503314 2.485584 2.433627 2.439702 2.835465 2.805582 2.178809 2.480867 2.138882 1.610893 1.522859 1.774513 1.671792 1.627765 1.678165 1.609928 1.730483 1.656742 1.747998 1.841204 1.772810 1.698498 1.738235 1.458423 1.542779 1.751109 1.704227 1.538764 1.355863 1.297809 1.430677 1.470841 1.393313 1.645364 1.510860 1.708677 2.098609 1.506896 1.572760 1.656991 1.415638 1.590667 1.532177 1.692340 1.699151 1.488509 1.639083 1.270837 1.835707 1.345419 1.935013 1.619846 2.211272 1.615377 1.786661 1.027937 1.884030 1.849445 1.769664 1.387872 1.951543 2.239932 2.219173 2.376758 2.158303 1.926617 2.409121 2.350999 2.245152 1.171354 1.913026 1.975638 1.905955 1.952353 1.957027 2.222336 2.217070 1.992752 1.484800 1.668938 2.019200 2.235374 2.260056 1.691511 1.873216 1.824494 1.747350 1.654870 1.631077 1.633077 1.560094 1.551705 1.303153 1.624455 1.720253 1.374393 1.504176 1.513801 1.179447 2.104361 1.505719 1.476010 1.737037 1.587138 1.570230 1.455073 1.620104 1.328848 1.211788 1.868586 1.874139 1.693984 1.605464 1.720379 1.702674 1.806493 1.238345 1.588581 1.475498 1.434377 1.985587 1.637018 1.955461 1.567559 2.171916 1.387898 1.444474 1.350896 1.568242 1.539001 1.580933 1.518370 1.795951 1.864441 2.024086 1.780595 1.815091 1.872459 1.608141 1.974742 1.865633 1.668459 1.955539 1.852295 2.021391 1.846961 1.717800 1.841080 1.632570 2.173412 1.816892 1.573693 2.094254 1.932370 1.904737 2.532789 1.683257 2.193769 1.976906 1.758797 2.074768 2.198442 2.372710 1.866013 2.386554 2.740567 1.912504 2.467732 2.624048 3.028175 2.221879 2.245850 2.351595 2.644589 2.241841 3.034025 2.082358 2.253433 2.279060 2.521140 2.305835 2.531297 2.195524 2.557401 2.808805 2.857906 2.056700 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6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 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0.15981 0.51081 0.17041 0.50041 0.18510 0.50414 0.20449 0.50595 0.22205 0.48476 0.16037 0.50424 0.19130 0.51268 0.24939 0.51081 0.25309 0.46903 0.13705 0.46834 0.16129 0.51560 0.23963 0.51128 0.22197 0.51562 0.25328 0.51528 0.25417 0.51529 0.25177 0.50473 0.24482 0.50309 0.25044 0.50243 0.24427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O O 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 0.239061 -0.140562 -0.257845 -0.423661 -0.284462 -0.198571 -0.458559 -0.237019 -0.187869 -0.361728 -0.473166 -0.181493 0.108094 0.201402 0.366086 -0.785686 -0.488996 0.175159 0.128211 -0.301665 0.460993 -0.464918 -0.370400 0.294659 -0.218767 -0.211913 -0.232494 -0.744525 0.318776 0.314490 0.291377 0.272004 0.354874 0.304459 0.237924 0.236106 0.393922 0.370370 0.244767 0.266743 0.231106 0.230553 0.232939 0.250449 0.246472 0.253302 0.00000 -2.24785585e+00 8.74997163e-01 -1.01374994e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7135 2.2240 -2.5767 6.6505 -159.0121 -176.0468 -164.9971 12.7660 13.7329 -7.3382 7.6733 -9.3615 1.6883 12.7660 13.7329 -7.3382 -237.0588 71.8594 79.9409 16.8769 65.3842 87.4116 -39.0451 51.0476 25.5980 11.4926 -15205.4331 -2901.0060 -1807.0990 108.2445 876.1232 255.8425 -367.7177 -18.9061 -271.6752 -2863.4971 -2606.9998 -786.3864 -183.2083 140.3261 -55.2521 0 -1729.1262547 7.279E-9 2.593E-5 5.704874,-6.9600484,1.2551743,9.4912368,10.2100756,-5.4557942 C01 [X(C18H18N2O7S1)] -2.2478558 0.8749972 -1.0137499 @ 0.000023561 -0.000016576 0.000003295 -0.000006147 -0.000004753 -0.000016212 0.000034517 -0.000115822 0.000060991 -0.000019506 -0.000012195 0.000009911 0.000006203 0.000002530 -0.000005148 -0.000007528 -0.000000449 0.000007615 -0.000004392 0.000033690 0.000002735 -0.000024659 -0.000042178 -0.000031115 0.000004331 -0.000000867 -0.000011847 0.000024642 0.000009738 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-0.000003110 0.000004240 -0.000012994 0.000000508 -0.000010745 -0.000001398 0.000003516 0.000008418 -0.000003302 -0.000002364 0.000003435 0.000000118 0.000004106 0.000006434 0.000001466 0.000001526 0.000004607 -0.000001217 0.000000571 0.000010134 -0.000000437 0.000010097 -0.000001022 -0.000006446 0.000001134 0.000001153 -0.000006434 0.000010108 0.000008219 388.26679999999976 AuxInfo=1/0/N:28,27,25,26,22,23,17,16,24,21,15,12,14,20,18,13,11,19,10,9,8,7,5,2,4,6,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,15.3,16.3,18.3,21.1,23.1,24.1,26.1/rA:46SO1OOO1O1OO1NNCCC3C3C3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s10s11;s2s9s12;s9;s14;s1s15;s3s15;s5s10;s4s6s14;s7s18;s20;s21;s21;s3s8;s22;s23;s25s26;s24;s11;s12;s16;s16;s10;s17;s17;s20;s4;s7;s22;s23;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000103548 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H18N2O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.26679999999976 0 1 AuxInfo=1/0/N:28,27,25,26,22,23,17,16,24,21,15,12,14,20,18,13,11,19,10,9,8,7,5,2,4,6,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,15.3,16.3,18.3,21.1,23.1,24.1,26.1/rA:46SO1OOO1O1OO1NNCCC3C3C3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s10s11;s2s9s12;s9;s14;s1s15;s3s15;s5s10;s4s6s14;s7s18;s20;s21;s21;s3s8;s22;s23;s25s26;s24;s11;s12;s16;s16;s10;s17;s17;s20;s4;s7;s22;s23;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19618.inp" -scrdir="/scratch/" chk=000103548-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 000103548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000057 0.122209 0.025468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.796206e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2725.5805901461 324 756 324 106 106 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.26679999999976 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11.588047 5.119931 11.143447 12.156299 5.921201 9.733738 6.945985 4.346100 4.356917 2.512512 2.511729 0.000000 7.478422 8.682167 3.340231 6.083439 10.978390 6.077184 12.479354 2.630563 6.712038 9.120290 7.128508 8.503283 8.015522 5.791764 5.277804 5.809905 4.605884 10.338318 5.828752 11.102596 11.138713 10.373412 12.121070 2.147925 10.657911 12.366527 11.670783 1.099207 6.645328 9.317750 5.193236 6.206661 8.867613 4.656795 5.330345 10.722622 6.338823 12.521224 9.744324 12.820918 10.254033 13.227607 12.050264 0.000000 6.269080 8.383080 2.647338 6.233701 9.990182 6.297511 11.619349 3.193796 6.126572 8.381101 6.220207 7.721768 7.516694 5.342560 4.549981 4.633441 4.085797 9.482371 5.843870 10.315402 10.585520 9.954107 11.661709 2.159567 10.471141 12.106453 11.547911 1.103552 5.692884 8.432698 3.834585 4.953093 8.290559 4.559335 4.664551 9.868622 6.745479 11.568552 9.249023 12.275007 10.191883 13.016450 12.078718 1.803033 0.000000 7.259642 9.141799 2.671690 6.212406 11.283181 6.785262 13.067667 3.167965 7.021380 9.665186 7.365709 8.844935 8.414334 5.958264 5.080287 5.427734 4.094486 10.828388 6.213068 11.766848 11.987721 11.387809 12.969386 2.156333 11.818061 13.349844 12.801739 1.103796 7.030239 9.496964 4.886499 5.501954 9.594157 4.330584 4.476000 11.411635 6.616720 12.975131 10.764988 13.558703 11.536686 14.195864 13.266010 1.801212 1.777090 0.000000 C18H18N2O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.26679999999976 AuxInfo=1/0/N:28,27,25,26,22,23,17,16,24,21,15,12,14,20,18,13,11,19,10,9,8,7,5,2,4,6,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,15.3,16.3,18.3,21.1,23.1,24.1,26.1/rA:46SO1OOO1O1OO1NNCCC3C3C3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s10s11;s2s9s12;s9;s14;s1s15;s3s15;s5s10;s4s6s14;s7s18;s20;s21;s21;s3s8;s22;s23;s25s26;s24;s11;s12;s16;s16;s10;s17;s17;s20;s4;s7;s22;s23;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2811047 0.0770807 0.0701826 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= 21736 NPrTT= 111326 LenC2= 16894 LenP2D= 50771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.01D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 299 300 300 300 300 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1728.53800151291 -1728.04416567618 0.493835836731 -1728.87043603871 -0.826270362528 -1728.89529030773 -0.024854269024 -1729.10442428763 -0.209133979897 -1729.11949248987 -0.015068202245 -1729.12562218354 -0.006129693664 -1729.12598484056 -0.000362657021 -1729.12613200822 -0.000147167661 -1729.12613822437 -0.000006216155 -1729.12612581316 0.000012411211 -1729.12612795019 -0.000002137027 -1729.12612659554 0.000001354645 -1729.12613012069 -0.000003525145 -1729.12613017557 -0.000000054881 -1729.12613018181 -0.000000006244 -1729.12613018218 -0.000000000363 -1729.12613018224 -0.000000000064 -1729.12613018225 -0.000000000009 -1729.12613018 19 1.722028791532e+03 -9.509295280262e+03 3.332559768402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337990 IEndB= 337990 NGot= 939524096 MDV= 939308047 LenX= 939308047 LenY= 939202630 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523308 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= 650000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 4.85D+02 1.01D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 2.71D+02 3.36D+00. 138 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 7.83D-01 7.65D-02. 138 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 4.40D-04 1.66D-03. 118 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 9.32D-08 2.27D-05. 19 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 8.24D-12 2.77D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 2.09D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.80D-14 Solved reduced A of dimension 692 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.306 -12.580 258.834 -31.944 7.928 191.527 477.693 -63.832 544.630 -91.398 25.000 367.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7387.900S 2017-07-29T18:11:56.000+02:00 -88.10509 -18.82821 -18.82104 -18.78276 -18.78030 -18.77749 -18.76914 -18.75887 -14.07629 -14.06115 -10.05959 -10.04653 -10.03470 -10.02723 -9.99939 -9.99345 -9.98494 -9.97699 -9.97613 -9.96196 -9.96026 -9.92706 -9.92239 -9.91915 -9.91724 -9.91467 -9.91399 -9.91091 -7.70590 -5.72884 -5.72557 -5.71421 -1.03516 -1.02050 -0.99389 -0.98511 -0.95523 -0.94496 -0.93343 -0.92914 -0.87928 -0.79761 -0.78746 -0.75979 -0.72299 -0.71344 -0.69073 -0.68371 -0.66929 -0.64855 -0.63276 -0.61716 -0.59091 -0.57174 -0.56439 -0.55644 -0.53925 -0.52109 -0.51546 -0.49744 -0.48085 -0.47850 -0.46492 -0.45695 -0.45103 -0.44864 -0.44345 -0.43735 -0.42853 -0.42410 -0.42014 -0.41938 -0.40954 -0.40203 -0.39965 -0.39838 -0.39542 -0.38416 -0.38265 -0.38173 -0.37581 -0.37264 -0.36707 -0.36287 -0.35455 -0.34799 -0.34146 -0.33456 -0.32922 -0.31663 -0.31621 -0.30885 -0.29503 -0.28947 -0.28809 -0.27648 -0.26313 -0.25378 -0.25187 -0.24624 -0.24095 -0.23607 -0.23369 -0.22654 -0.21790 -0.21521 -0.10966 -0.06652 -0.06143 -0.05722 -0.05070 -0.04520 -0.03006 -0.02186 0.00848 0.02633 0.04257 0.04977 0.05552 0.06343 0.07184 0.08099 0.08898 0.09065 0.09241 0.09751 0.10095 0.10662 0.11411 0.11993 0.12607 0.12714 0.12913 0.13370 0.14008 0.14530 0.14962 0.15111 0.15376 0.15950 0.16199 0.16787 0.17323 0.17912 0.18309 0.18633 0.19388 0.20162 0.21018 0.21194 0.22306 0.22497 0.22858 0.23648 0.23753 0.24076 0.24898 0.25044 0.25218 0.26380 0.26779 0.27089 0.27365 0.28107 0.28333 0.29054 0.30406 0.31038 0.31562 0.31881 0.32880 0.33060 0.33663 0.33798 0.34259 0.34799 0.35345 0.35838 0.36115 0.36554 0.37034 0.37587 0.37793 0.38465 0.39010 0.39312 0.39581 0.40553 0.40639 0.41344 0.41665 0.42512 0.42844 0.43860 0.44177 0.46001 0.46418 0.47228 0.47431 0.47981 0.48959 0.49999 0.50439 0.50939 0.51598 0.52069 0.53825 0.54483 0.54995 0.55750 0.57173 0.58199 0.58820 0.59384 0.60054 0.60639 0.60829 0.62141 0.62614 0.64262 0.65130 0.65186 0.65760 0.68075 0.69737 0.70359 0.71157 0.71911 0.72632 0.73598 0.74893 0.75544 0.77061 0.78245 0.79155 0.79985 0.80910 0.82173 0.83156 0.83958 0.84734 0.85473 0.86469 0.87329 0.87605 0.88766 0.89685 0.90099 0.90840 0.92309 0.93216 0.95395 0.96028 0.96938 0.98721 0.99325 0.99854 1.00360 1.01164 1.01978 1.02185 1.04029 1.04487 1.04909 1.06667 1.08095 1.09261 1.10029 1.11234 1.11900 1.14669 1.16180 1.18395 1.19696 1.20578 1.22202 1.22863 1.24713 1.27748 1.29913 1.31209 1.34366 1.47803 1.48237 1.52020 1.59524 1.62748 1.64259 1.65085 1.69674 1.73882 1.76642 5.12354 5.13445 5.23288 7.39092 22.29079 22.30757 22.35376 22.41814 22.43917 22.49085 22.50205 22.52958 22.54731 22.55659 22.59087 22.59352 22.61054 22.61132 22.64387 22.67528 22.70663 22.76723 31.47468 31.49364 41.44105 41.48418 41.50342 41.50756 41.51161 41.53691 41.54894 191.63142 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O O 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 0.239056 -0.140536 -0.257818 -0.423661 -0.284562 -0.198597 -0.458618 -0.237109 -0.187991 -0.361813 -0.473026 -0.181512 0.107926 0.201824 0.365543 -0.785598 -0.488838 0.175511 0.128234 -0.301522 0.461036 -0.464827 -0.370541 0.294727 -0.218851 -0.211918 -0.232428 -0.744500 0.318789 0.314438 0.291388 0.272001 0.354856 0.304406 0.237965 0.236022 0.393917 0.370349 0.244738 0.266755 0.231141 0.230542 0.232902 0.250442 0.246467 0.253292 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O O O O N N C C C C C C C C C C C C C C C C C C 0.239056 -0.140536 -0.257818 -0.029744 -0.284562 -0.198597 -0.088269 -0.237109 -0.187991 -0.006957 -0.154237 0.132926 0.107926 0.201824 0.365543 -0.222209 0.053533 0.175511 0.128234 -0.065500 0.461036 -0.220089 -0.103787 0.294727 0.012290 0.018624 0.000474 0.005701 0.00000 -2.25960326e+00 -2.22750908e-01 1.29961904e+00 2.95306133e+02 -1.25800622e+01 2.58834450e+02 -3.19435568e+01 7.92820499e+00 1.91526819e+02 -10.4907 -4.1549 -2.5111 0.0006 0.0008 0.0009 6.4456 15.1893 19.9475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.1416 15.1694 19.8192 23.3283 27.3817 31.0074 42.0607 49.1579 58.1299 62.1507 74.3079 82.3996 99.2605 117.5148 137.5786 152.4641 170.0088 197.5532 206.3197 217.7739 224.1505 257.9889 279.7736 293.2559 324.8633 332.9472 359.5646 366.4426 384.6530 402.5582 408.2593 430.0647 433.0786 472.1473 482.4662 514.5981 532.7783 535.6389 551.3858 559.6693 587.3464 612.5549 613.6357 626.3934 627.3479 637.2814 642.4691 683.6778 704.6512 719.9682 731.3081 735.3202 751.0852 771.0313 785.4963 796.0342 836.4796 856.0687 857.6329 875.5035 896.6274 920.7234 934.5349 946.4110 978.9295 985.0891 989.3547 992.8718 1000.0446 1000.8791 1017.6617 1021.3754 1029.7906 1042.4080 1084.5196 1089.6102 1093.8527 1124.6841 1159.4897 1173.2493 1179.4149 1182.0315 1186.4034 1189.3366 1196.5677 1201.5950 1209.3790 1238.3812 1245.2981 1251.7662 1268.1465 1283.9027 1308.4763 1321.6416 1330.5823 1339.2455 1371.9079 1384.6230 1387.3587 1388.1413 1423.9606 1440.7609 1452.2289 1454.7723 1465.9189 1482.0882 1492.6832 1594.3744 1607.4518 1614.0252 1621.7251 1648.6276 1655.1981 1737.3155 2921.4514 3009.2555 3012.0273 3044.3945 3047.4014 3068.3559 3074.7688 3097.0707 3105.9906 3132.1774 3144.0979 3144.5595 3144.8233 3159.2617 3170.6521 3400.2817 3496.3291 3515.1412 5.9902 5.5990 4.4858 5.7551 1.3471 3.1873 10.0643 7.4534 7.3641 4.4274 7.8711 8.4306 3.2492 10.3347 7.3498 6.0852 6.4373 5.8024 6.6377 6.6353 6.4718 6.7886 6.2561 6.9616 4.9322 4.3403 3.4293 5.7065 5.5121 2.8246 4.1085 4.5094 4.3500 1.9398 2.2959 4.4183 3.0496 5.2123 3.0238 3.6602 3.3534 4.7072 5.3348 3.6329 2.4152 2.6229 1.4437 6.6573 1.9399 6.5345 5.6778 4.2665 2.7077 4.1055 3.7934 6.1065 4.0152 1.9698 1.3323 4.2236 5.9497 2.3673 2.2807 4.7125 1.3863 2.5076 6.0889 3.6678 1.6991 2.4027 3.1110 3.2501 2.6734 1.6624 1.6710 3.4909 1.9177 2.3259 1.2531 1.1064 1.3211 1.6134 1.8288 1.8022 1.6793 1.4624 1.5367 1.6627 1.5172 1.3569 1.8963 1.2900 2.4055 1.5553 1.2932 1.3795 1.7044 1.2653 4.2162 5.0204 1.0934 2.1447 1.0618 1.0483 1.1025 2.3337 1.8970 6.1175 6.9390 6.5079 8.2161 9.1363 9.1144 12.7996 1.0815 1.0368 1.0596 1.0844 1.0624 1.0890 1.1013 1.0973 1.0886 1.0863 1.1029 1.0916 1.1010 1.0956 1.1004 1.0642 1.0781 1.0640 0.0001 0.0008 0.0010 0.0018 0.0006 0.0018 0.0105 0.0106 0.0147 0.0101 0.0256 0.0337 0.0189 0.0841 0.0820 0.0833 0.1096 0.1334 0.1665 0.1854 0.1916 0.2662 0.2885 0.3527 0.3067 0.2835 0.2612 0.4515 0.4805 0.2697 0.4035 0.4914 0.4807 0.2548 0.3149 0.6894 0.5100 0.8811 0.5416 0.6755 0.6816 1.0407 1.1836 0.8399 0.5601 0.6276 0.3511 1.8334 0.5675 1.9957 1.7891 1.3592 0.9000 1.4380 1.3790 2.2799 1.6553 0.8505 0.5774 1.9074 2.8182 1.1824 1.1736 2.4869 0.7827 1.4337 3.5115 2.1303 1.0012 1.4181 1.8983 1.9976 1.6703 1.0643 1.1580 2.4419 1.3519 1.7334 0.9926 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