Gaussian 09 GINC-KIMIK2032 CBGUSER 000178140 EM64L-G09RevD.01 14-Sep-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 322.23189999999977 0 1 AuxInfo=1/0/N:23,21,22,14,15,12,13,17,20,19,11,10,16,18,8,9,7,6,2,3,5,4,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:40SO1O1OOO1NNN2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s4;s1;s8;s10;s10;s11s12;s11s13;s7s9;s16;s6s8;s4s17;s5s18;s19;s5;s22;s12;s13;s7;s14;s15;s8;s17;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17431.inp" -scrdir="/scratch/" chk=000178140.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 000178140 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 32 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 19 20 20 21 21 21 22 22 22 23 23 23 2 3 7 10 9 19 20 22 18 16 26 11 18 29 16 12 13 14 15 14 24 15 25 27 28 17 19 30 20 21 31 32 33 34 35 23 36 37 38 39 40 1.4577 1.4577 1.7072 1.7457 1.3896 1.3576 1.4127 1.4244 1.2273 1.4153 1.0282 1.395 1.4014 1.018 1.3286 1.3947 1.3948 1.3949 1.3948 1.3949 1.0863 1.395 1.0863 1.081 1.087 1.3979 1.3698 1.0802 1.5133 1.468 1.0958 1.0957 1.0943 1.0943 1.0945 1.5138 1.0957 1.0956 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 7 9 20 1 1 16 11 11 18 4 1 1 12 8 8 14 10 10 14 10 10 15 11 11 12 11 11 13 7 7 9 16 16 19 6 6 8 4 4 17 5 5 5 18 18 31 19 19 19 33 33 34 5 5 5 23 23 36 22 22 22 38 38 39 1 1 1 1 1 1 4 5 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 7 10 7 10 10 19 22 16 26 26 18 29 29 16 12 13 13 14 15 15 14 24 24 15 25 25 12 27 27 13 28 28 9 17 17 19 30 30 8 20 20 17 21 21 18 31 32 31 32 32 33 34 35 34 35 35 23 36 37 36 37 37 38 39 40 39 40 40 119.4642 109.0574 108.2076 109.1176 108.1276 101.3372 109.2751 111.8603 125.2066 117.9487 116.5908 128.1511 115.2826 116.5662 104.4978 119.9847 120.012 120.0033 120.0085 119.9888 120.0027 120.0019 121.2841 118.7138 120.0005 121.2479 118.7503 119.9962 124.2754 115.7285 119.9955 120.7892 119.2153 122.5186 124.211 113.2704 103.2876 129.3287 127.3837 127.2847 120.4942 112.2203 109.6692 116.5581 133.7727 108.8266 110.2607 110.2603 108.7642 108.7867 109.9026 110.5886 110.5937 111.1705 108.3246 108.0238 108.0328 109.0081 109.669 109.6692 109.7418 109.755 108.9862 110.9557 110.6171 110.6154 108.8257 108.8265 106.8861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 7 7 19 9 9 22 22 22 20 20 20 1 1 26 26 18 18 29 29 11 11 29 29 4 4 1 1 13 13 1 1 12 12 8 8 15 15 8 8 14 14 10 10 24 24 10 10 25 25 7 7 9 9 16 16 30 30 6 6 6 8 8 8 4 4 4 17 17 17 5 5 5 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 7 7 7 7 7 7 10 10 10 10 10 10 9 19 19 20 20 20 22 22 22 16 16 16 16 11 11 11 11 18 18 18 18 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 16 26 16 26 16 26 12 13 12 13 12 13 16 17 21 18 31 32 23 36 37 9 17 9 17 14 15 14 15 6 20 6 20 7 17 14 24 14 24 15 25 15 25 12 27 12 27 13 28 13 28 11 27 11 27 11 28 11 28 19 30 19 30 4 21 4 21 5 31 32 5 31 32 33 34 35 33 34 35 38 39 40 38 39 40 38 39 40 156.0463 -17.9503 23.9391 -150.0574 -89.9736 96.0298 -155.4054 24.6154 -24.6724 155.3484 89.9799 -89.9993 -0.0008 -0.0029 -179.9861 179.9973 60.7799 -60.7579 179.9897 59.822 -59.8263 -0.0229 179.9692 174.0468 -5.9611 0.0328 -179.9994 179.9446 -0.0876 -0.3393 -179.9951 179.7498 0.0941 179.9972 0.0043 -179.9815 -0.1554 -0.0023 179.8238 179.9893 0.4103 0.0101 -179.569 179.9667 0.001 -0.0011 -179.9667 -179.9588 -0.0628 0.0089 179.9049 -0.0023 179.9662 -179.8328 0.1357 -0.0134 -179.9111 179.5761 -0.3216 -179.9987 0.0008 -0.0059 179.9936 0.0051 179.9844 -179.9944 -0.0151 0.0652 120.2131 -120.0955 179.7473 -60.1048 59.5867 -59.9769 60.0182 -179.972 120.0449 -119.96 0.0498 -179.9971 -59.1151 59.1209 -59.8742 61.0078 179.2438 59.8717 -179.2462 -61.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79139 LenC2= 11771 LenP2D= 35955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.19D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00191 0.00325 0.00572 0.00710 0.01016 0.01191 0.01252 0.01413 0.01600 0.01727 0.01820 0.01849 0.01988 0.02093 0.02139 0.02154 0.02158 0.02161 0.02165 0.02217 0.02234 0.02342 0.02525 0.03218 0.03713 0.03966 0.05549 0.05728 0.05790 0.05812 0.06917 0.07512 0.07554 0.07618 0.08534 0.10356 0.10795 0.11364 0.11706 0.12411 0.13348 0.13611 0.13716 0.15097 0.15799 0.15960 0.15999 0.16001 0.16006 0.16010 0.16027 0.16039 0.16043 0.16091 0.16141 0.17863 0.20589 0.21388 0.22032 0.22288 0.22667 0.23267 0.23688 0.23810 0.24141 0.24249 0.24620 0.24946 0.25866 0.27455 0.28158 0.28976 0.30175 0.31235 0.33382 0.34109 0.34169 0.34229 0.34244 0.34277 0.34301 0.34320 0.34389 0.34510 0.34726 0.35165 0.35271 0.35619 0.35993 0.36220 0.36464 0.39842 0.40775 0.41857 0.42460 0.42824 0.43287 0.43863 0.44379 0.44826 0.45590 0.46459 0.46557 0.46678 0.47420 0.48293 0.49142 0.51396 0.53992 0.59612 0.66043 0.90955 0.92062 RFO step: Lambda=-1.88067898D-08. 1 2 0.00093715 0.00000023 0.00000012 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.07834 3.06538 3.66211 3.53441 2.76250 2.65588 2.76438 2.78804 2.39064 2.64428 1.95176 2.67074 2.62083 1.94750 2.58110 2.65377 2.65498 2.69174 2.69107 2.66203 2.06712 2.65648 2.06768 2.06235 2.07153 2.73394 2.61168 2.05414 2.90222 2.82308 2.09785 2.09795 2.08725 2.08794 2.08143 2.88539 2.09968 2.09966 2.08787 2.08536 2.08545 2.12686 1.76898 1.89791 1.91942 1.91609 1.80391 1.90532 1.98399 2.05445 1.81688 2.01858 2.24766 2.06569 1.96983 1.81375 2.08041 2.04295 2.15959 2.13871 2.04756 2.09691 2.06382 2.10811 2.11112 2.05352 2.10283 2.12670 2.08995 2.08457 2.10865 2.10255 2.09331 2.08732 2.08443 2.23702 1.96116 1.84142 2.21884 2.22291 2.20536 2.10442 1.97340 1.90271 2.03094 2.34940 1.91094 1.94290 1.94265 1.88887 1.88878 1.88809 1.93451 1.93851 1.92452 1.87733 1.89403 1.89344 1.88038 1.90429 1.90493 1.94112 1.94128 1.89137 1.92193 1.93183 1.93211 1.89093 1.89063 1.89532 2.66362 0.40328 0.39071 -1.86963 -1.65409 2.36876 -2.99391 0.12492 -0.62733 2.49151 1.41980 -1.74455 -0.02635 0.02727 -3.12896 -3.13382 1.06162 -1.04634 3.13080 1.02138 -1.04241 0.97340 -2.20754 3.13564 -0.04530 0.00319 -3.13735 -3.13906 0.00359 0.00109 -3.14033 -3.13988 0.00189 3.12448 0.01634 3.10999 -0.04951 -0.00724 3.11646 -3.10831 0.01577 0.00939 3.13347 -3.13945 0.00777 0.00106 -3.13491 -3.14142 0.00114 0.00120 -3.13942 0.00178 3.13766 -3.12188 0.01400 -0.00614 3.13449 -3.12996 0.01066 -3.10510 0.04153 -0.00057 -3.13712 -0.01654 -3.13972 3.11999 -0.00318 3.14066 -1.02189 1.02036 -0.00110 2.11954 -2.12139 -0.99957 1.08636 -3.09726 2.12259 -2.07467 0.02490 3.14145 -1.05132 1.05123 -1.05556 1.03485 3.13740 1.05440 -3.13837 -1.03582 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00093 0.00084 0.00090 0.00006 0.00007 0.00006 0.00028 0.00038 0.00022 0.00032 0.00009 0.00013 0.00021 0.00025 0.00001 -0.00006 -0.00011 -0.00018 0.00003 -0.00005 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00003 0.00005 0.00009 0.00001 0.00004 -0.00007 -0.00005 -0.00003 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00005 0.00008 0.00005 -0.00007 -0.00004 -0.00004 0.00000 0.00031 0.00042 0.00035 0.00037 0.00049 0.00042 0.00018 0.00018 0.00018 0.00014 0.00014 0.00014 0.00022 0.00019 0.00020 0.00021 0.00018 0.00019 0.00021 0.00018 0.00020 0.00000 0.00000 -0.00016 0.00002 -0.00008 0.00001 -0.00007 0.00002 -0.00005 0.00001 0.00000 0.00004 0.00006 -0.00005 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00014 -0.00005 -0.00015 0.00004 0.00005 0.00007 -0.00003 -0.00003 0.00010 0.00002 -0.00003 -0.00010 0.00014 -0.00004 0.00002 0.00000 -0.00002 0.00008 -0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00009 0.00007 0.00002 0.00001 0.00002 -0.00003 -0.00010 0.00015 -0.00005 -0.00005 0.00003 0.00003 0.00010 0.00003 0.00003 -0.00009 0.00007 -0.00014 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00028 -0.00038 -0.00028 -0.00037 -0.00028 -0.00037 -0.00037 -0.00035 -0.00040 -0.00038 -0.00053 -0.00051 0.00005 0.00002 0.00001 0.00030 0.00033 0.00047 0.00017 0.00014 0.00018 0.00027 0.00038 0.00042 0.00052 0.00032 0.00035 0.00020 0.00024 -0.00027 -0.00023 -0.00016 -0.00012 0.00000 -0.00010 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00005 0.00008 0.00001 0.00004 -0.00007 -0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00006 0.00011 0.00004 -0.00007 -0.00006 0.00000 0.00001 -0.00023 -0.00020 -0.00037 -0.00027 -0.00024 -0.00041 0.00023 0.00023 0.00023 0.00022 0.00022 0.00022 0.00038 0.00033 0.00035 0.00040 0.00036 0.00037 0.00038 0.00034 0.00035 3.07834 3.06538 3.66195 3.53444 2.76242 2.65589 2.76431 2.78806 2.39059 2.64429 1.95175 2.67078 2.62089 1.94745 2.58113 2.65376 2.65500 2.69173 2.69109 2.66203 2.06713 2.65647 2.06768 2.06235 2.07153 2.73393 2.61167 2.05414 2.90218 2.82309 2.09791 2.09797 2.08725 2.08795 2.08143 2.88537 2.09969 2.09968 2.08787 2.08537 2.08545 2.12685 1.76912 1.89785 1.91927 1.91613 1.80395 1.90539 1.98397 2.05442 1.81699 2.01860 2.24763 2.06559 1.96997 1.81370 2.08043 2.04294 2.15957 2.13879 2.04750 2.09690 2.06384 2.10810 2.11110 2.05352 2.10283 2.12670 2.08995 2.08457 2.10865 2.10257 2.09334 2.08727 2.08434 2.23710 1.96118 1.84143 2.21886 2.22288 2.20527 2.10457 1.97335 1.90266 2.03097 2.34943 1.91104 1.94292 1.94268 1.88877 1.88885 1.88795 1.93450 1.93851 1.92453 1.87733 1.89403 1.89344 1.88040 1.90429 1.90492 1.94114 1.94128 1.89134 1.92192 1.93181 1.93215 1.89091 1.89064 1.89532 2.66334 0.40290 0.39044 -1.87000 -1.65436 2.36838 -2.99428 0.12457 -0.62773 2.49113 1.41928 -1.74506 -0.02630 0.02728 -3.12895 -3.13353 1.06195 -1.04587 3.13097 1.02152 -1.04223 0.97367 -2.20716 3.13606 -0.04478 0.00351 -3.13699 -3.13885 0.00383 0.00081 -3.14056 -3.14004 0.00177 3.12448 0.01625 3.10999 -0.04951 -0.00725 3.11644 -3.10833 0.01576 0.00939 3.13348 -3.13940 0.00785 0.00107 -3.13486 -3.14149 0.00112 0.00116 -3.13941 0.00179 3.13764 -3.12187 0.01398 -0.00611 3.13447 -3.12994 0.01063 -3.10509 0.04147 -0.00046 -3.13708 -0.01661 -3.13978 3.11999 -0.00317 3.14042 -1.02208 1.01999 -0.00137 2.11931 -2.12180 -0.99934 1.08659 -3.09703 2.12281 -2.07445 0.02512 -3.14136 -1.05098 1.05158 -1.05517 1.03521 3.13777 1.05478 -3.13803 -1.03547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.004150 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.489986e-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 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 19 20 20 21 21 21 22 22 22 23 23 23 2 3 7 10 9 19 20 22 18 16 26 11 18 29 16 12 13 14 15 14 24 15 25 27 28 17 19 30 20 21 31 32 33 34 35 23 36 37 38 39 40 1.629 1.6221 1.9379 1.8703 1.4619 1.4054 1.4628 1.4754 1.2651 1.3993 1.0328 1.4133 1.3869 1.0306 1.3659 1.4043 1.405 1.4244 1.4241 1.4087 1.0939 1.4057 1.0942 1.0913 1.0962 1.4467 1.382 1.087 1.5358 1.4939 1.1101 1.1102 1.1045 1.1049 1.1014 1.5269 1.1111 1.1111 1.1049 1.1035 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 7 9 20 1 1 16 11 11 18 4 1 1 12 8 8 14 10 10 14 10 10 15 11 11 12 11 11 13 7 7 9 16 16 19 6 6 8 4 4 17 5 5 5 18 18 31 19 19 19 33 33 34 5 5 5 23 23 36 22 22 22 38 38 39 1 1 1 1 1 1 4 5 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 7 10 7 10 10 19 22 16 26 26 18 29 29 16 12 13 13 14 15 15 14 24 24 15 25 25 12 27 27 13 28 28 9 17 17 19 30 30 8 20 20 17 21 21 18 31 32 31 32 32 33 34 35 34 35 35 23 36 37 36 37 37 38 39 40 39 40 40 121.8601 101.3551 108.742 109.9744 109.7841 103.3563 109.1668 113.6744 117.7112 104.0998 115.656 128.7814 118.3554 112.8632 103.92 119.1986 117.0522 123.7353 122.539 117.3166 120.1443 118.2479 120.7859 120.9581 117.6579 120.4834 121.8507 119.7453 119.4373 120.8166 120.4674 119.9381 119.5945 119.429 128.1721 112.3661 105.5055 127.1302 127.3636 126.3579 120.5745 113.0676 109.0174 116.3645 134.6108 109.489 111.3197 111.3057 108.2241 108.219 108.1797 110.8392 111.0685 110.2671 107.5633 108.5198 108.4862 107.7378 109.1077 109.1446 111.2181 111.2271 108.3672 110.1183 110.6857 110.7018 108.3422 108.3251 108.5939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 7 7 19 9 9 22 22 22 20 20 20 1 1 26 26 18 18 29 29 11 11 29 29 4 4 1 1 13 13 1 1 12 12 8 8 15 15 8 8 14 14 10 10 24 24 10 10 25 25 7 7 9 9 16 16 30 30 6 6 6 8 8 8 4 4 4 17 17 17 5 5 5 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 7 7 7 7 7 7 10 10 10 10 10 10 9 19 19 20 20 20 22 22 22 16 16 16 16 11 11 11 11 18 18 18 18 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 16 26 16 26 16 26 12 13 12 13 12 13 16 17 21 18 31 32 23 36 37 9 17 9 17 14 15 14 15 6 20 6 20 7 17 14 24 14 24 15 25 15 25 12 27 12 27 13 28 13 28 11 27 11 27 11 28 11 28 19 30 19 30 4 21 4 21 5 31 32 5 31 32 33 34 35 33 34 35 38 39 40 38 39 40 38 39 152.6144 23.1064 22.3861 -107.1219 -94.7721 135.7199 -171.5386 7.1575 -35.9432 142.7529 81.3487 -99.9552 -1.5095 1.5623 -179.2761 -179.5549 60.8261 -59.9508 179.3814 58.5209 -59.7257 55.7716 -126.483 179.659 -2.5955 0.1827 -179.7567 -179.8548 0.2058 0.0622 -179.9277 -179.902 0.1081 179.0198 0.9363 178.189 -2.8366 -0.4146 178.5598 -178.0931 0.9036 0.5382 179.5349 -179.8772 0.4453 0.0606 -179.6169 -179.9902 0.0653 0.0688 -179.8757 0.1018 179.7747 -178.8707 0.8022 -0.3517 179.593 -179.3338 0.6109 -177.9091 2.3796 -0.0325 -179.7437 -0.9478 -179.8925 178.7625 -0.1822 179.9463 -58.5498 58.4626 -0.0631 121.4407 -121.5469 -57.2711 62.2439 -177.46 121.6154 -118.8696 1.4265 -180.008 -60.2361 60.2312 -60.4792 59.2926 179.7599 60.4129 -179.8153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.23189999999977 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1.424053 2.838462 1.405746 2.468630 0.000000 2.869748 4.007874 3.200465 2.227838 9.844864 7.844853 1.399294 7.376450 1.365861 3.787548 6.069256 3.990574 4.870737 5.221781 5.915040 0.000000 4.094225 5.024995 4.181803 2.269608 11.243556 9.150068 2.559950 8.791788 2.337195 5.216371 7.503098 5.396996 6.275935 6.619185 7.347280 1.446738 0.000000 7.052777 7.896685 7.591010 8.362035 2.449006 1.265074 7.730858 1.386884 7.294785 5.203006 2.525121 4.455421 4.970093 3.050472 3.757994 8.095860 9.464774 0.000000 4.965342 6.132074 4.769663 1.405429 11.528588 9.080223 3.619321 9.080014 2.336949 5.841825 7.868783 5.692368 7.023793 6.814233 7.953141 2.252135 1.382039 9.566299 0.000000 8.453396 9.165700 9.061577 9.835401 1.462845 2.436309 9.123708 2.439511 8.776363 6.585972 3.818745 5.951867 6.154194 4.558093 4.817558 9.545903 10.913587 1.535791 11.030557 0.000000 6.414585 7.551922 6.068222 2.464095 12.831500 10.216053 5.085605 10.411793 3.727050 7.307479 9.247675 7.067286 8.508590 8.134666 9.406892 3.739061 2.653627 10.798080 1.493909 12.252134 0.000000 9.940721 10.319076 10.766042 11.868304 1.475368 4.874876 10.641008 4.044144 10.701018 8.104208 5.401864 7.804634 7.301202 6.508336 5.897521 11.279980 12.670682 3.798300 12.959175 2.459646 14.250714 0.000000 10.157611 10.297198 11.126665 12.516847 2.425018 6.058369 10.881275 4.711858 11.261537 8.403980 5.904546 8.354639 7.393047 7.184562 6.043837 11.676279 13.071427 4.865468 13.506175 3.767872 14.857999 1.526884 0.000000 2.959531 4.490707 2.882788 3.851718 7.218067 4.745774 3.592708 4.664689 2.710806 2.177414 3.449835 1.093871 3.460548 2.183180 3.931983 3.557342 4.853848 5.153212 4.956229 6.684527 6.254116 8.691477 9.334585 0.000000 2.902161 2.537279 4.298361 6.899144 6.613437 6.467481 3.906559 4.611641 5.443934 2.175036 3.459760 3.458671 1.094170 3.945955 2.190135 5.141862 6.456844 5.925432 7.376927 7.002744 8.870488 7.890843 7.786251 4.348257 0.000000 2.407775 2.629160 3.428469 4.290317 9.929133 8.622157 1.032826 7.582571 3.291685 3.714513 6.235452 4.577336 4.338888 5.797155 5.606545 2.067902 2.748746 8.581186 4.029322 9.930911 5.399969 11.308786 11.435332 4.574088 4.155347 0.000000 5.013415 6.246870 5.236082 5.806524 5.064245 2.215402 5.646461 2.731611 4.799546 3.414283 2.178988 2.179586 3.943399 1.091350 3.452706 5.751221 7.071499 2.757053 7.059773 4.284564 8.267503 6.496032 7.379496 2.530507 5.037250 6.610139 0.000000 4.971556 5.019183 6.127457 8.145819 4.157486 4.923705 5.838349 2.637484 6.723741 3.403783 2.188087 3.934647 2.167912 3.460749 1.096204 6.834690 8.243741 4.021161 8.918116 4.768220 10.380084 5.378736 5.285154 5.028185 2.524650 6.313747 4.355719 0.000000 6.577369 7.026070 7.444486 8.824139 1.957159 3.211283 7.345570 1.030574 7.551663 4.742580 2.107839 4.557511 3.983772 3.400823 2.581258 8.038898 9.459873 2.023900 9.845590 2.433569 11.209826 3.363833 3.801431 5.534439 4.697363 8.024893 3.752442 2.343906 0.000000 4.541089 5.159042 4.717126 3.325005 12.008964 10.100939 2.977125 9.584194 3.378451 5.865096 8.271965 6.236602 6.807590 7.488983 7.965436 2.274460 1.087003 10.341921 2.216978 11.769300 3.097299 13.421037 13.729173 5.777361 6.825044 2.767935 8.020466 8.793452 10.187651 0.000000 9.039890 9.820422 9.673410 9.984474 2.133815 2.735457 9.510369 3.167168 9.017782 7.185319 4.475015 6.478771 6.817787 5.089579 5.513211 9.839747 11.153581 2.158110 11.191072 1.110136 12.346515 2.752998 4.139978 7.140544 7.682267 10.336838 4.704401 5.492163 3.212797 12.029029 0.000000 9.028961 9.768602 9.489888 10.432621 2.133682 2.734855 9.843543 3.167824 9.407526 7.184917 4.476161 6.480517 6.817789 5.092206 5.512700 10.232122 11.604012 2.158083 11.673141 1.110188 12.871867 2.746059 4.128976 7.147651 7.678963 10.672563 4.710952 5.489821 3.212851 12.486158 1.798325 0.000000 6.725208 7.947062 6.115818 2.747838 13.151866 10.340227 5.655010 10.700193 4.091958 7.621143 9.542706 7.267310 8.906213 8.335171 9.789277 4.292933 3.356078 11.012041 2.150754 12.491194 1.104524 14.585789 15.259696 6.348229 9.324463 6.035019 8.384572 10.807697 11.550356 3.854295 12.614651 13.029914 0.000000 7.073905 8.254300 6.847135 2.786717 12.854854 10.205394 5.641059 10.525684 4.108648 7.757990 9.452180 7.414540 8.917391 8.348794 9.701270 4.294985 3.346611 10.822954 2.153899 12.227576 1.104890 14.238395 14.894681 6.626890 9.339399 6.016647 8.395445 10.658153 11.329349 3.835017 12.222256 12.875259 1.782492 0.000000 6.819777 7.775679 6.527816 3.391290 13.636840 11.160473 5.405029 11.209334 4.477745 7.901464 10.001495 7.821947 9.045965 8.954593 10.034987 4.178521 2.846575 11.679464 2.141242 13.131744 1.101446 15.055743 15.588409 7.064501 9.291110 5.515473 9.172739 10.970444 11.962708 2.883568 13.246110 13.780528 1.790531 1.790451 0.000000 10.463046 10.880526 11.162484 12.407513 2.117658 5.062335 11.293569 4.537935 11.261264 8.624921 5.907250 8.247141 7.887662 6.923992 6.493114 11.900155 13.305235 4.112183 13.548974 2.704796 14.827653 1.111101 2.189503 9.088824 8.511587 11.992473 6.819829 6.033534 3.968677 14.087576 3.101104 2.518596 15.092633 14.839079 15.664593 0.000000 10.479921 10.932091 11.328354 12.044746 2.118124 5.076468 11.011673 4.544975 10.948351 8.632794 5.914046 8.255754 7.892505 6.932508 6.497919 11.573526 12.923506 4.123377 13.146642 2.714734 14.385370 1.111094 2.189612 9.094572 8.517582 11.700910 6.827781 6.036919 3.972233 13.692412 2.537329 3.105673 14.747984 14.287718 15.207325 1.801970 0.000000 11.253524 11.359522 12.226237 13.589917 3.394001 6.987220 11.965891 5.788064 12.346890 9.506858 7.003820 9.454192 8.481061 8.269240 7.141006 12.763952 14.152659 5.839726 14.582537 4.610336 15.925054 2.170849 1.104854 10.426935 8.841221 12.506150 8.424856 6.357201 4.897995 14.804679 4.856890 4.844533 16.333113 15.938695 16.657839 2.534131 2.533836 0.000000 9.786135 9.830948 10.721889 12.487413 2.683083 6.184297 10.674911 4.637277 11.179723 8.085877 5.715777 8.131760 7.021803 7.034756 5.720020 11.539838 12.958139 4.967535 13.453966 4.058120 14.844416 2.177047 1.103525 9.138484 7.348321 11.195404 7.320149 4.906739 3.689906 13.589173 4.674746 4.305081 15.216416 14.962574 15.552152 2.534460 3.107198 1.790484 0.000000 9.803354 9.886862 10.892901 12.128509 2.683306 6.195715 10.377138 4.643691 10.865635 8.093548 5.722206 8.139900 7.026436 7.042627 5.724699 11.203914 12.567383 4.976584 13.050368 4.064759 14.404547 2.177286 1.103572 9.143671 7.354371 10.883452 7.327183 4.910025 3.693161 13.180640 4.323546 4.671120 14.876011 14.418462 15.093439 3.107309 2.535211 1.790330 1.792279 0.000000 0.4625795 0.0824222 0.0742916 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79139 LenC2= 11667 LenP2D= 35502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.01D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 250 250 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1479.66381907379 -1479.41031193915 0.253507134636 -1480.10715821731 -0.696846278151 -1480.19763933198 -0.090481114678 -1480.35922297138 -0.161583639401 -1480.38562013148 -0.026397160095 -1480.38952262892 -0.003902497436 -1480.39002093837 -0.000498309451 -1480.39010879760 -0.000087859231 -1480.39011244517 -0.000003647570 -1480.38999790714 0.000114538030 -1480.38999755753 0.000000349606 -1480.38999841334 -0.000000855813 -1480.38999854449 -0.000000131142 -1480.38999859027 -0.000000045783 -1480.38999859357 -0.000000003303 -1480.38999859380 -0.000000000226 -1480.38999859389 -0.000000000090 -1480.38999859385 0.000000000039 -1480.38999859 19 1.477005366901e+03 -7.513234141724e+03 2.536854616074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60333727e+00 -4.96794610e-01 -3.80256890e+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 16 8 8 8 8 8 7 7 7 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 -0.050417125 -0.065790782 -0.045370543 0.040139515 0.150667313 -0.061823338 0.035471427 -0.040931182 0.150148322 0.002271594 -0.031352833 0.021249406 0.011970195 -0.013556149 0.018572232 0.020386046 -0.020582301 0.029506401 0.032915702 -0.037226616 -0.034829555 -0.009090651 0.001225834 -0.004533746 -0.023635628 0.026538787 0.034061755 -0.042060880 -0.007596228 -0.007979591 -0.010955861 -0.009929066 0.006180262 0.002459874 -0.004528063 0.004121405 0.000572907 0.006850095 -0.009517176 0.016710716 -0.009679765 0.016722775 0.004560395 0.009138866 -0.007907144 -0.013371263 0.051914659 -0.011649028 0.011659446 -0.011193313 -0.021301764 -0.010143783 0.013574397 -0.018925838 0.013412474 -0.016560352 -0.021163455 0.001159616 0.004111551 -0.003219985 0.004829071 -0.008412060 -0.004827679 -0.016188879 -0.004586265 -0.001472958 0.002654555 -0.003730258 0.004904695 0.005598620 -0.000877066 0.004187295 0.004687208 0.005119159 -0.000740454 -0.002107435 0.000855331 0.006686447 -0.010393127 -0.002651930 -0.001062427 -0.003632628 0.003227999 -0.004469846 -0.004243044 0.001826358 -0.003299341 0.000874252 0.000889145 -0.003379896 -0.004668384 0.013239761 -0.003253788 -0.000350462 0.001718860 -0.014405801 0.004659171 -0.003306559 0.004358254 -0.003390709 -0.006196966 0.001645721 0.001364037 0.000315228 -0.004220893 -0.001973358 -0.000581965 -0.012726439 -0.006374359 0.011158853 -0.001440860 -0.006545527 -0.000055338 -0.002439062 0.002001664 -0.005335934 -0.001843634 -0.000815378 0.002288795 0.005459272 0.150667313 0.026270760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1480.49232302678 -1480.49233689692 -0.000013870143 -1480.49233542015 0.000001476773 -1480.49233704886 -0.000001628711 -1480.49233707961 -0.000000030747 -1480.49233711587 -0.000000036266 -1480.49233711781 -0.000000001938 -1480.49233711792 -0.000000000108 -1480.49233711791 0.000000000011 -1480.49233711789 0.000000000015 -1480.49233712 10 1.474493155953e+03 -7.416074290000e+03 2.490402793956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.302405 -18.845645 -18.795506 -18.772767 -18.770553 -18.754797 -14.053855 -14.046960 -14.043921 -10.022537 -9.984539 -9.983684 -9.977336 -9.973439 -9.969858 -9.959051 -9.936964 -9.932125 -9.930916 -9.925151 -9.920514 -9.919615 -9.907266 -7.893474 -5.913377 -5.911653 -5.910596 -1.038478 -0.979420 -0.974992 -0.956932 -0.886554 -0.880323 -0.865687 -0.802786 -0.775547 -0.739234 -0.731261 -0.710003 -0.703104 -0.668046 -0.663942 -0.636446 -0.589902 -0.577423 -0.571732 -0.560864 -0.531782 -0.524622 -0.508343 -0.483118 -0.477701 -0.471748 -0.457613 -0.447304 -0.438062 -0.435001 -0.428105 -0.421828 -0.420635 -0.411079 -0.399612 -0.394274 -0.391040 -0.379952 -0.379059 -0.373950 -0.371892 -0.368028 -0.360046 -0.353788 -0.344385 -0.334443 -0.331104 -0.329732 -0.307935 -0.304454 -0.291103 -0.275119 -0.258835 -0.253983 -0.250539 -0.245649 -0.243213 -0.238134 -0.236363 -0.221580 -0.218116 -0.210022 -0.112135 -0.081498 -0.058398 -0.052440 -0.042140 -0.011078 -0.002344 0.007032 0.018585 0.024932 0.030524 0.068225 0.068837 0.074011 0.085998 0.088917 0.091383 0.093252 0.096877 0.107385 0.127774 0.128904 0.140140 0.144896 0.148012 0.148280 0.153272 0.157527 0.160148 0.163313 0.165376 0.174421 0.178429 0.181460 0.181902 0.189202 0.196920 0.214774 0.220903 0.233540 0.234211 0.241259 0.244316 0.254498 0.258757 0.259709 0.272662 0.273751 0.280663 0.284234 0.292202 0.293164 0.299102 0.303710 0.311651 0.320653 0.327844 0.328562 0.331800 0.343486 0.348816 0.353103 0.360668 0.364261 0.365128 0.373294 0.381882 0.385361 0.395016 0.401566 0.405165 0.415640 0.419935 0.432970 0.437098 0.438977 0.446125 0.451222 0.464545 0.471869 0.479505 0.500546 0.505809 0.508346 0.528544 0.534087 0.553062 0.568115 0.571196 0.587285 0.593725 0.607760 0.621569 0.626797 0.642039 0.649188 0.654727 0.657471 0.673934 0.692835 0.721926 0.728478 0.746162 0.759079 0.765011 0.773340 0.784774 0.789680 0.805003 0.813808 0.817981 0.840694 0.844488 0.853546 0.861335 0.863831 0.873104 0.880438 0.901016 0.904139 0.920132 0.932183 0.940049 0.956907 0.973623 0.983536 0.994481 0.997956 1.010314 1.037562 1.044107 1.052343 1.062128 1.066958 1.074798 1.090115 1.109130 1.129190 1.158898 1.198880 1.202585 1.213294 1.264761 1.272084 1.286152 1.311908 1.323902 1.382984 1.393645 1.418774 1.461749 1.471423 1.590243 1.686950 1.703106 1.733380 5.063386 5.084165 5.141580 7.393079 22.274153 22.307868 22.402132 22.478072 22.485201 22.530792 22.555109 22.562762 22.604452 22.608030 22.609571 22.678358 22.703706 22.762634 31.455197 31.490247 31.521171 41.421252 41.446468 41.478952 41.499096 41.539344 191.637020 121.098132 29.116070 29.118183 29.118571 29.118777 29.117335 22.043909 22.047674 22.046492 15.957171 15.956429 15.955203 15.957015 15.957240 15.960287 15.953060 15.954529 15.954513 15.954072 15.953877 15.955779 15.954078 15.956565 18.407261 17.469169 17.476207 17.476565 2.391855 2.578071 2.381199 2.570196 2.855342 2.109358 2.054672 1.611032 2.171983 1.864876 1.671788 1.736251 1.632724 1.636926 1.825662 2.192195 1.577983 1.771244 1.541588 1.785940 1.751890 1.643626 1.354869 1.442869 1.739489 1.638315 1.049065 1.964548 1.642180 1.630201 1.587189 1.041081 1.280052 1.387922 1.388919 2.284345 1.540644 1.229871 1.812015 1.290217 1.351309 1.588385 1.319021 1.816163 1.250016 2.251621 1.175655 1.415234 1.761198 2.048529 1.672194 2.107632 1.967032 2.163124 1.821395 1.791863 2.145297 2.098318 1.653772 2.411682 1.750673 1.992107 2.963920 2.130020 1.418036 2.309760 2.433002 2.259725 2.580329 2.745607 2.920747 1.933480 2.045339 1.560066 1.400837 1.292915 1.670024 1.634820 1.404242 1.176880 1.365912 1.369301 1.928026 1.692533 1.327049 1.543507 1.201592 1.364387 1.502555 1.242435 0.946632 1.414530 1.143406 1.660579 1.448510 1.455591 1.551521 1.507506 1.702141 1.218711 1.634491 1.397963 1.384398 1.105219 1.734337 1.241667 1.661486 1.398446 1.741961 1.533634 1.352769 1.708645 1.603444 1.374636 1.606442 1.697968 1.935364 1.638158 1.818083 1.617801 1.519040 1.793361 1.546279 2.336241 1.721469 1.932200 2.155676 2.041238 1.791606 1.787656 2.291818 1.968750 1.994018 2.400904 2.292940 2.060626 2.465471 1.838166 2.575224 2.192317 2.318319 1.816338 2.275525 2.658557 2.241622 2.128424 2.505588 2.513544 2.424403 2.201264 2.229525 2.556998 2.795366 2.649484 2.354581 2.665397 2.067709 2.430403 2.367816 2.425908 2.198960 2.572849 2.576254 2.374267 2.450788 2.598038 2.722133 2.570707 2.588100 2.597173 2.568133 2.806528 2.722791 2.787648 2.626743 2.732543 2.794145 2.896300 2.807055 2.775141 2.897175 2.853896 2.880249 2.868291 2.802115 2.962789 2.973119 2.941294 2.505616 2.961806 2.820738 2.991416 2.707062 2.703438 2.606140 2.583006 2.800596 2.917342 2.569185 3.037902 2.819633 2.709519 2.668418 2.834367 2.740437 3.005762 2.751715 3.601054 3.239897 3.411745 3.754303 4.428455 4.077813 3.674926 4.598232 5.023755 5.108805 5.096739 13.868929 13.825163 13.865861 29.759702 57.408034 57.410104 57.408447 57.407152 57.403043 57.409173 57.405048 57.388828 57.388781 57.382359 57.393730 57.389381 57.397618 57.384549 80.068015 80.072562 80.068650 105.855753 105.852432 105.844186 105.846540 105.844978 495.410161 1.474493155953D+03 PT14783.300S 2017-09-14T04:36:40.000+02:00 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 S O O O O O N N N 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 1.133899 -0.550737 -0.498263 -0.176811 -0.212661 -0.174721 -0.753727 -0.458353 -0.022485 -0.153493 0.529017 -0.216894 -0.225078 -0.331201 -0.437170 0.316858 -0.549188 0.172969 0.379953 -0.400209 -0.766177 -0.216803 -0.683894 0.298506 0.274735 0.359234 0.321721 0.236253 0.306021 0.272246 0.213138 0.211271 0.257043 0.255275 0.241545 0.186127 0.187351 0.204600 0.234516 0.235585 0.00000 -18.75480 -14.05385 -14.04696 -14.04392 -10.02254 -9.98454 -9.98368 -9.97734 -9.97344 -9.96986 -9.95905 -9.93696 -9.93213 -9.93092 -9.92515 -9.92051 -9.91962 -9.90727 -7.89347 -5.91338 -5.91165 -5.91060 -1.03848 -0.97942 -0.97499 -0.95693 -0.88655 -0.88032 -0.86569 -0.80279 -0.77555 -0.73923 -0.73126 -0.71000 -0.70310 -0.66805 -0.66394 -0.63645 -0.58990 -0.57742 -0.57173 -0.56086 -0.53178 -0.52462 -0.50834 -0.48312 -0.47770 -0.47175 -0.45761 -0.44730 -0.43806 -0.43500 -0.42811 -0.42183 -0.42063 -0.41108 -0.39961 -0.39427 -0.39104 -0.37995 -0.37906 -0.37395 -0.37189 -0.36803 -0.36005 -0.35379 -0.34438 -0.33444 -0.33110 -0.32973 -0.30793 -0.30445 -0.29110 -0.27512 -0.25884 -0.25398 -0.25054 -0.24565 -0.24321 -0.23813 -0.23636 -0.22158 -0.21812 -0.21002 -0.11214 -0.08150 -0.05840 -0.05244 -0.04214 -0.01108 -0.00234 0.00703 0.01858 0.02493 0.03052 0.06822 0.06884 0.07401 0.08600 0.08892 0.09138 0.09325 0.09688 0.10738 0.12777 0.12890 0.14014 0.14490 0.14801 0.14828 0.15327 0.15753 0.16015 0.16331 0.16538 0.17442 0.17843 0.18146 0.18190 0.18920 0.19692 0.21477 0.22090 0.23354 0.23421 0.24126 0.24432 0.25450 0.25876 0.25971 0.27266 0.27375 0.28066 0.28423 0.29220 0.29316 0.29910 0.30371 0.31165 0.32065 0.32784 0.32856 0.33180 0.34349 0.34882 0.35310 0.36067 0.36426 0.36513 0.37329 0.38188 0.38536 0.39502 0.40157 0.40517 0.41564 0.41993 0.43297 0.43710 0.43898 0.44613 0.45122 0.46454 0.47187 0.47951 0.50055 0.50581 0.50835 0.52854 0.53409 0.55306 0.56811 0.57120 0.58728 0.59372 0.60776 0.62157 0.62680 0.64204 0.64919 0.65473 0.65747 0.67393 0.69284 0.72193 0.72848 0.74616 0.75908 0.76501 0.77334 0.78477 0.78968 0.80500 0.81381 0.81798 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0.50410 0.24268 0.50654 0.25232 0.51484 0.28363 0.51483 0.28329 0.50720 0.27766 0.50856 0.26121 0.50856 0.26148 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 S O O O O O N N N 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 0.932893 -0.542344 -0.490013 -0.210779 -0.329692 -0.242876 -0.566301 -0.453440 -0.066113 -0.072691 0.515619 -0.170299 -0.232842 -0.343129 -0.433859 0.244513 -0.496068 0.134288 0.389020 -0.341725 -0.754899 -0.196759 -0.676643 0.295626 0.289202 0.325323 0.317485 0.239682 0.368360 0.268834 0.234950 0.234679 0.256908 0.253223 0.241131 0.201532 0.201876 0.215141 0.230230 0.229956 0.00000 -1.79576443e+00 -1.37265002e+00 -1.02494079e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5644 -3.4889 -2.6051 6.3082 -64.2116 -150.1907 -148.0550 -22.2615 2.6564 5.4239 56.6075 -29.3716 -27.2359 -22.2615 2.6564 5.4239 -124.7474 2.7664 97.9664 7.7791 -132.1050 12.0875 19.5119 5.4930 58.1323 12.4227 -10515.4647 -1567.7537 -1697.2804 -40.5484 204.8548 461.7350 379.8798 395.2161 452.1687 -2609.7379 -2668.6004 -589.9920 112.4248 176.1828 107.4030 0 -1480.4923371 4.862E-9 1.273E-5 42.0862948,-21.8370805,-20.2492143,-16.55087,1.9749497,4.0325481 C01 [X(C14H17N3O5S1)] -1.7957644 -1.37265 -1.0249408 @ 0.000005235 -0.000009753 -0.000015122 -0.000002495 0.000002350 0.000011562 0.000006811 -0.000003646 -0.000001042 -0.000019580 0.000013964 -0.000029924 0.000000548 0.000001291 0.000015675 0.000000968 0.000006762 -0.000033752 -0.000001044 0.000012344 0.000014573 -0.000028940 0.000009653 -0.000028846 -0.000005047 -0.000001433 0.000030650 0.000001399 -0.000001267 0.000007653 0.000012043 -0.000001964 0.000021288 -0.000004983 -0.000002996 -0.000007806 -0.000009067 0.000007457 -0.000006567 0.000002324 -0.000001713 -0.000001925 0.000001096 0.000002085 0.000000758 0.000010350 -0.000006328 -0.000010934 -0.000003344 0.000003613 0.000002958 -0.000014375 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AuxInfo=1/0/N:23,21,22,14,15,12,13,17,20,19,11,10,16,18,8,9,7,6,2,3,5,4,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:40SO1O1OOO1NNN2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s4;s1;s8;s10;s10;s11s12;s11s13;s7s9;s16;s6s8;s4s17;s5s18;s19;s5;s22;s12;s13;s7;s14;s15;s8;s17;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000178140 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H17N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.23189999999977 0 1 AuxInfo=1/0/N:23,21,22,14,15,12,13,17,20,19,11,10,16,18,8,9,7,6,2,3,5,4,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:40SO1O1OOO1NNN2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s4;s1;s8;s10;s10;s11s12;s11s13;s7s9;s16;s6s8;s4s17;s5s18;s19;s5;s22;s12;s13;s7;s14;s15;s8;s17;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16584.inp" -scrdir="/scratch/" chk=000178140-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 000178140 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 32 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000039 0.128618 0.027222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.849677e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1970.6860067878 272 632 272 89 89 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 40 40 40 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 0 322.23189999999977 AuxInfo=1/0/N:23,21,22,14,15,12,13,17,20,19,11,10,16,18,8,9,7,6,2,3,5,4,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:40SO1O1OOO1NNN2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s4;s1;s8;s10;s10;s11s12;s11s13;s7s9;s16;s6s8;s4s17;s5s18;s19;s5;s22;s12;s13;s7;s14;s15;s8;s17;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628988 0.000000 1.622129 2.841567 0.000000 4.614499 6.022952 4.356746 0.000000 8.516065 8.977973 9.314851 10.434951 0.000000 7.079803 8.141271 7.396075 7.790787 3.634107 0.000000 1.937904 2.766253 2.921375 3.569467 9.229756 7.691505 0.000000 6.061339 6.727818 6.793513 7.992233 2.569306 2.367299 6.814495 0.000000 3.300409 4.749026 3.343560 1.461854 9.253769 6.876763 2.387835 6.769878 0.000000 1.870332 2.847741 2.860640 5.107228 6.666018 5.325892 2.988006 4.192213 3.669786 0.000000 4.649816 5.382274 5.416103 6.845750 3.937661 3.023210 5.463023 1.413294 5.546227 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11.528588 9.080222 3.619321 9.080013 2.336949 5.841825 7.868783 5.692368 7.023793 6.814233 7.953141 2.252135 1.382040 9.566299 0.000000 8.453396 9.165699 9.061577 9.835402 1.462845 2.436309 9.123708 2.439511 8.776363 6.585972 3.818745 5.951867 6.154194 4.558092 4.817557 9.545903 10.913586 1.535791 11.030557 0.000000 6.414585 7.551921 6.068221 2.464094 12.831500 10.216053 5.085605 10.411793 3.727050 7.307478 9.247674 7.067287 8.508590 8.134666 9.406892 3.739061 2.653627 10.798080 1.493909 12.252134 0.000000 9.940721 10.319076 10.766042 11.868305 1.475368 4.874876 10.641008 4.044145 10.701019 8.104209 5.401864 7.804634 7.301203 6.508336 5.897521 11.279981 12.670682 3.798300 12.959175 2.459646 14.250714 0.000000 10.157611 10.297199 11.126666 12.516848 2.425018 6.058370 10.881275 4.711859 11.261537 8.403980 5.904547 8.354639 7.393047 7.184562 6.043838 11.676280 13.071428 4.865468 13.506175 3.767873 14.857999 1.526884 0.000000 2.959530 4.490706 2.882787 3.851718 7.218067 4.745775 3.592707 4.664688 2.710806 2.177414 3.449835 1.093872 3.460548 2.183181 3.931983 3.557342 4.853849 5.153212 4.956229 6.684527 6.254116 8.691478 9.334586 0.000000 2.902161 2.537279 4.298361 6.899144 6.613437 6.467481 3.906558 4.611640 5.443933 2.175036 3.459760 3.458669 1.094169 3.945954 2.190135 5.141862 6.456844 5.925432 7.376927 7.002743 8.870488 7.890843 7.786251 4.348256 0.000000 2.407776 2.629160 3.428469 4.290318 9.929133 8.622157 1.032826 7.582571 3.291685 3.714513 6.235452 4.577337 4.338888 5.797156 5.606545 2.067903 2.748746 8.581186 4.029322 9.930910 5.399969 11.308786 11.435332 4.574088 4.155346 0.000000 5.013415 6.246869 5.236082 5.806525 5.064245 2.215402 5.646460 2.731611 4.799547 3.414283 2.178987 2.179586 3.943399 1.091349 3.452705 5.751222 7.071499 2.757052 7.059773 4.284564 8.267503 6.496032 7.379496 2.530507 5.037249 6.610139 0.000000 4.971555 5.019183 6.127456 8.145820 4.157486 4.923705 5.838349 2.637483 6.723741 3.403783 2.188086 3.934646 2.167912 3.460749 1.096204 6.834690 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4.178521 2.846575 11.679464 2.141242 13.131744 1.101446 15.055744 15.588410 7.064501 9.291110 5.515474 9.172740 10.970444 11.962709 2.883568 13.246110 13.780528 1.790531 1.790451 0.000000 10.463046 10.880526 11.162483 12.407513 2.117658 5.062335 11.293569 4.537935 11.261264 8.624921 5.907250 8.247140 7.887663 6.923991 6.493114 11.900155 13.305235 4.112183 13.548973 2.704795 14.827652 1.111100 2.189504 9.088823 8.511586 11.992472 6.819828 6.033534 3.968676 14.087576 3.101104 2.518595 15.092632 14.839079 15.664592 0.000000 10.479921 10.932092 11.328355 12.044747 2.118124 5.076469 11.011673 4.544975 10.948351 8.632795 5.914047 8.255754 7.892505 6.932508 6.497919 11.573526 12.923506 4.123377 13.146642 2.714735 14.385370 1.111094 2.189612 9.094573 8.517582 11.700911 6.827781 6.036919 3.972233 13.692413 2.537330 3.105673 14.747984 14.287718 15.207326 1.801970 0.000000 11.253524 11.359522 12.226236 13.589917 3.394001 6.987220 11.965890 5.788064 12.346890 9.506857 7.003820 9.454192 8.481061 8.269240 7.141006 12.763952 14.152659 5.839726 14.582537 4.610336 15.925053 2.170849 1.104853 10.426935 8.841221 12.506149 8.424856 6.357201 4.897995 14.804680 4.856891 4.844534 16.333113 15.938695 16.657839 2.534132 2.533835 0.000000 9.786135 9.830948 10.721889 12.487413 2.683083 6.184297 10.674911 4.637277 11.179723 8.085877 5.715778 8.131760 7.021803 7.034756 5.720020 11.539839 12.958139 4.967535 13.453966 4.058120 14.844416 2.177047 1.103525 9.138484 7.348321 11.195404 7.320148 4.906739 3.689906 13.589174 4.674746 4.305081 15.216416 14.962575 15.552152 2.534460 3.107198 1.790484 0.000000 9.803354 9.886861 10.892900 12.128509 2.683305 6.195715 10.377137 4.643691 10.865634 8.093548 5.722206 8.139899 7.026436 7.042626 5.724698 11.203914 12.567382 4.976584 13.050368 4.064758 14.404546 2.177286 1.103572 9.143671 7.354370 10.883452 7.327182 4.910025 3.693161 13.180640 4.323547 4.671120 14.876010 14.418461 15.093439 3.107309 2.535211 1.790330 1.792279 0.000000 C14H17N3O5S 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 0 322.23189999999977 AuxInfo=1/0/N:23,21,22,14,15,12,13,17,20,19,11,10,16,18,8,9,7,6,2,3,5,4,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:40SO1O1OOO1NNN2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s4;s1;s8;s10;s10;s11s12;s11s13;s7s9;s16;s6s8;s4s17;s5s18;s19;s5;s22;s12;s13;s7;s14;s15;s8;s17;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4625795 0.0824222 0.0742916 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79139 LenC2= 11667 LenP2D= 35502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.01D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 250 250 250 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1479.75663990138 -1478.93270563589 0.823934265497 -1479.34088336165 -0.408177725763 -1477.73938573874 1.601497622914 -1480.29681369054 -2.557427951800 -1480.21616777219 0.080645918342 -1480.43669735061 -0.220529578417 -1480.48111336752 -0.044416016910 -1480.48470949009 -0.003596122565 -1480.49172855516 -0.007019065073 -1480.49206317637 -0.000334621212 -1480.49214762801 -0.000084451636 -1480.49215961717 -0.000011989162 -1480.49230821118 -0.000148594010 -1480.49230255850 0.000005652676 -1480.49230915560 -0.000006597096 -1480.49230925608 -0.000000100480 -1480.49230931232 -0.000000056245 -1480.49230936093 -0.000000048602 -1480.49230936671 -0.000000005788 -1480.49230936733 -0.000000000617 -1480.49230936734 -0.000000000010 -1480.49230936737 -0.000000000032 -1480.49230937 23 1.474493194127e+03 -7.416074355210e+03 2.490402844927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447937. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 6.22D+02 1.19D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 3.25D+02 3.12D+00. 120 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.39D+00 1.87D-01. 120 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 7.83D-04 2.18D-03. 94 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.58D-07 4.18D-05. 19 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.65D-11 5.60D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.84D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 596 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.921 -4.766 229.917 -2.865 -20.720 140.706 499.734 -0.894 532.887 12.125 -91.448 304.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3372.800S 2017-09-14T04:51:03.000+02:00 -88.30241 -18.84565 -18.79550 -18.77278 -18.77055 -18.75480 -14.05385 -14.04696 -14.04392 -10.02253 -9.98454 -9.98369 -9.97733 -9.97343 -9.96986 -9.95904 -9.93697 -9.93212 -9.93091 -9.92516 -9.92051 -9.91962 -9.90726 -7.89348 -5.91338 -5.91166 -5.91060 -1.03848 -0.97942 -0.97499 -0.95693 -0.88656 -0.88032 -0.86569 -0.80278 -0.77555 -0.73924 -0.73126 -0.71000 -0.70310 -0.66805 -0.66394 -0.63644 -0.58990 -0.57742 -0.57173 -0.56087 -0.53178 -0.52462 -0.50834 -0.48312 -0.47770 -0.47174 -0.45761 -0.44731 -0.43806 -0.43500 -0.42810 -0.42182 -0.42064 -0.41108 -0.39961 -0.39428 -0.39104 -0.37995 -0.37906 -0.37395 -0.37189 -0.36803 -0.36004 -0.35379 -0.34438 -0.33445 -0.33110 -0.32973 -0.30794 -0.30446 -0.29110 -0.27512 -0.25884 -0.25399 -0.25054 -0.24565 -0.24322 -0.23813 -0.23637 -0.22158 -0.21811 -0.21002 -0.11214 -0.08149 -0.05838 -0.05244 -0.04214 -0.01108 -0.00237 0.00703 0.01858 0.02493 0.03052 0.06822 0.06884 0.07401 0.08601 0.08892 0.09138 0.09325 0.09688 0.10737 0.12776 0.12891 0.14014 0.14491 0.14802 0.14829 0.15328 0.15752 0.16015 0.16331 0.16539 0.17442 0.17844 0.18147 0.18190 0.18922 0.19692 0.21478 0.22090 0.23355 0.23421 0.24137 0.24434 0.25454 0.25875 0.25973 0.27269 0.27377 0.28069 0.28426 0.29221 0.29316 0.29910 0.30372 0.31165 0.32069 0.32789 0.32859 0.33187 0.34348 0.34886 0.35310 0.36066 0.36425 0.36514 0.37330 0.38187 0.38538 0.39502 0.40161 0.40515 0.41566 0.41996 0.43299 0.43710 0.43895 0.44610 0.45121 0.46454 0.47188 0.47952 0.50055 0.50582 0.50834 0.52853 0.53408 0.55308 0.56813 0.57119 0.58727 0.59372 0.60774 0.62156 0.62679 0.64199 0.64918 0.65474 0.65747 0.67394 0.69283 0.72191 0.72850 0.74615 0.75909 0.76502 0.77333 0.78475 0.78966 0.80498 0.81381 0.81797 0.84070 0.84449 0.85354 0.86133 0.86384 0.87311 0.88042 0.90100 0.90413 0.92014 0.93219 0.94008 0.95692 0.97358 0.98353 0.99450 0.99798 1.01032 1.03753 1.04410 1.05235 1.06213 1.06696 1.07481 1.09016 1.10916 1.12921 1.15897 1.19888 1.20258 1.21330 1.26477 1.27209 1.28613 1.31193 1.32390 1.38302 1.39366 1.41879 1.46177 1.47147 1.59025 1.68695 1.70311 1.73336 5.06338 5.08417 5.14155 7.39307 22.27416 22.30786 22.40214 22.47807 22.48520 22.53080 22.55511 22.56277 22.60446 22.60803 22.60958 22.67835 22.70371 22.76264 31.45520 31.49026 31.52117 41.42124 41.44647 41.47894 41.49910 41.53935 191.63702 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 S O O O O O N N N 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 0.932687 -0.542358 -0.489974 -0.210768 -0.329766 -0.242891 -0.566249 -0.453634 -0.066058 -0.072390 0.515938 -0.170468 -0.232701 -0.343243 -0.433927 0.244415 -0.496080 0.134340 0.388988 -0.341465 -0.754878 -0.196688 -0.676758 0.295606 0.289117 0.325324 0.317443 0.239673 0.368355 0.268888 0.234898 0.234617 0.256899 0.253214 0.241126 0.201508 0.201858 0.215160 0.230260 0.229982 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 S O O O O O N N N C C C C C C C C C C C C C C 0.932687 -0.542358 -0.489974 -0.210768 -0.329766 -0.242891 -0.240924 -0.085279 -0.066058 -0.072390 0.515938 0.125137 0.056416 -0.025800 -0.194254 0.244415 -0.227192 0.134340 0.388988 0.128051 -0.003639 0.206677 -0.001355 0.00000 -1.63341985e+00 -2.44560741e-01 -1.85227106e+00 3.42920589e+02 -4.76560018e+00 2.29916583e+02 -2.86457983e+00 -2.07200183e+01 1.40705504e+02 -12.6197 -4.0169 -1.5661 0.0007 0.0008 0.0012 7.6865 19.1710 27.9588 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.5255 18.7528 27.6271 30.6106 38.3037 51.2849 55.4448 76.5687 79.6848 90.4809 101.1645 111.3017 129.5018 166.3155 176.0481 179.5582 198.6762 199.2136 239.3575 241.6817 268.4788 294.8619 320.0671 332.9393 349.3775 373.7049 384.8551 409.3066 410.4612 435.5976 440.5570 492.1787 525.4553 559.4444 580.3171 585.4521 611.3029 618.6715 672.2463 686.3408 726.1310 730.9642 747.3126 789.8907 809.6347 814.7112 816.9092 830.1391 841.5371 857.8382 862.5075 865.1995 924.2885 939.7316 952.0890 967.5820 985.6717 988.9791 997.6979 1000.7954 1003.3091 1006.8850 1048.9958 1051.8697 1070.1277 1114.6136 1125.2886 1139.3060 1141.8025 1185.8017 1188.0358 1191.2742 1211.5720 1255.0637 1255.6903 1270.8089 1306.6740 1316.9276 1381.9161 1382.6453 1398.0978 1404.2815 1410.3423 1410.4775 1437.5141 1453.4532 1455.5153 1462.7594 1469.1044 1477.5019 1479.9006 1491.9561 1526.6044 1593.7140 1600.0632 1605.5533 1633.1723 2941.2657 2956.0271 2994.2791 2995.5896 2996.4489 3009.4491 3077.5036 3095.2409 3102.9025 3113.9837 3133.9522 3167.4733 3169.5306 3194.2029 3241.9015 3420.0977 3439.1896 4.3462 4.3075 2.3931 4.3912 4.2369 4.4603 4.6013 1.6882 5.6082 2.1404 6.3787 7.3282 2.5300 5.6064 7.8763 4.4145 6.7155 9.3824 5.1292 1.1403 5.5045 4.3635 8.5132 4.8471 5.4342 7.6547 5.2755 6.3166 3.2515 2.3226 7.2551 4.9384 2.9149 5.0243 5.8448 3.2666 5.1176 6.7723 3.5338 5.4701 3.3139 3.8026 2.6637 1.1572 9.4631 1.0874 1.4443 4.7906 1.2674 1.7773 4.7165 3.0432 4.4654 6.1104 12.8513 1.3633 3.6866 1.5565 2.7965 1.8559 2.5164 3.6950 1.4954 2.3911 5.5369 2.1782 1.3224 1.4340 1.9459 1.1420 1.0893 1.8308 3.5553 1.1414 1.9549 1.8865 1.3993 1.2425 3.6958 1.4909 1.3350 1.2731 4.0279 3.4426 5.3472 1.0954 1.0424 1.0406 1.1299 1.8506 1.1597 1.1142 2.2951 6.3793 5.1270 6.5633 5.9567 1.0555 1.0553 1.1073 1.0373 1.0360 1.1054 1.0981 1.0990 1.1014 1.0989 1.0900 1.0952 1.0917 1.0960 1.0999 1.0765 1.0766 0.0001 0.0009 0.0011 0.0024 0.0037 0.0069 0.0083 0.0058 0.0210 0.0103 0.0385 0.0535 0.0250 0.0914 0.1438 0.0839 0.1562 0.2194 0.1731 0.0392 0.2338 0.2235 0.5138 0.3166 0.3908 0.6298 0.4604 0.6235 0.3228 0.2597 0.8297 0.7048 0.4742 0.9265 1.1597 0.6597 1.1268 1.5272 0.9409 1.5182 1.0295 1.1971 0.8765 0.4254 3.6548 0.4253 0.5679 1.9451 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