Gaussian 09 GINC-KIMIK2020 CBGUSER 000170019 EM64L-G09RevD.01 7-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 256.19369999999986 0 1 AuxInfo=1/0/N:12,13,14,15,17,18,8,9,11,16,10,7,6,2,3,4,5,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,17.1/rA:30SO1OO1O1NN2CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s7s8;s2s6s8;s6;s8;s9;s11;s11;s1;s14s16;s15s16;s8;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7046.inp" -scrdir="/scratch/" chk=000170019.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 000170019 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 6 6 6 7 8 8 8 8 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 3 4 5 16 10 30 7 10 11 9 9 10 12 19 13 14 15 20 21 22 23 24 25 17 26 18 27 17 18 28 29 1.635 1.4559 1.4548 1.7457 1.2199 0.9861 1.3764 1.4037 1.3857 1.295 1.5003 1.5104 1.5155 1.0938 1.49 1.3996 1.3995 1.0951 1.096 1.0948 1.093 1.0931 1.0928 1.3949 1.0854 1.3949 1.0872 1.3948 1.3949 1.0863 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 4 4 5 1 7 7 10 6 9 9 9 10 10 12 7 7 8 2 2 6 6 6 14 8 8 8 20 20 21 9 9 9 23 23 24 11 11 17 11 11 18 1 1 17 14 14 16 15 15 16 1 1 1 1 1 1 3 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 16 5 16 16 30 10 11 11 9 10 12 19 12 19 19 8 13 13 6 8 8 14 15 15 20 21 22 21 22 22 23 24 25 24 25 25 17 26 26 18 27 27 17 18 18 16 28 28 16 29 29 106.938 108.0773 105.2389 120.6348 108.0076 106.9635 115.3816 113.503 123.2455 123.2515 107.2096 100.8067 112.5746 109.7494 111.2504 109.6785 112.203 113.7843 123.6882 122.5274 128.9538 126.3531 104.6914 120.3208 120.3364 119.3428 110.9199 111.4879 110.9667 107.5991 108.101 107.6056 109.4763 110.3163 109.5432 109.184 109.2499 109.0519 120.3244 122.4373 117.1681 120.331 121.036 118.6322 120.0123 119.9858 120.0019 120.0031 118.7148 121.2725 119.9968 118.7267 121.2757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 16 3 3 4 4 5 5 10 11 7 7 11 11 7 7 10 10 6 6 10 10 12 12 19 19 9 9 12 12 19 19 9 9 9 10 10 10 19 19 19 7 7 7 8 8 8 6 6 15 15 6 6 14 14 11 11 26 26 11 11 27 27 1 1 18 18 1 1 17 17 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 3 3 16 16 16 16 16 16 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 30 30 30 17 18 17 18 17 18 9 9 2 8 2 8 14 15 14 15 8 13 7 13 7 13 7 13 2 6 2 6 2 6 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 17 26 17 26 18 27 18 27 16 28 16 28 16 29 16 29 14 28 14 28 15 29 15 29 -52.8848 175.8352 61.8176 90.002 -90.0135 -156.0402 23.9443 -24.7906 155.1939 -0.0743 179.9204 -179.9195 -0.38 0.0858 179.6252 -149.9986 30.0415 29.9956 -149.9643 0.5247 -179.3595 -0.7243 179.1614 117.8934 -62.2209 -116.3683 63.5173 -179.839 0.6057 60.5861 -118.9691 -64.1421 116.3026 -173.203 -53.3118 66.6192 -60.8976 58.9935 178.9246 62.3989 -177.7099 -57.7789 129.2987 9.1264 -110.9252 -50.5755 -170.7479 69.2005 -179.9546 3.1792 0.0057 -176.8605 179.9589 0.2851 -0.0014 -179.6752 -0.006 -178.8958 177.0212 -1.8685 -0.0026 179.6592 179.679 -0.6592 179.9865 -1.1527 0.002 178.8628 -179.9822 0.3648 0.0022 -179.6508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 7952 LenP2D= 25749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.49D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00279 0.00303 0.00563 0.00870 0.00937 0.01115 0.01701 0.01757 0.02032 0.02044 0.02107 0.02132 0.02140 0.02151 0.02159 0.02172 0.02318 0.03231 0.04654 0.05559 0.05661 0.05876 0.07222 0.07332 0.07377 0.10563 0.10858 0.13971 0.15023 0.15738 0.15913 0.15948 0.15999 0.16001 0.16005 0.16015 0.16074 0.16096 0.16228 0.16673 0.17784 0.21370 0.21671 0.22075 0.23181 0.24331 0.24744 0.24811 0.25093 0.25483 0.26749 0.28590 0.30608 0.31155 0.31890 0.32152 0.33896 0.34154 0.34235 0.34311 0.34419 0.34450 0.34484 0.34783 0.34913 0.35245 0.35290 0.35946 0.36882 0.42189 0.42255 0.43675 0.46096 0.46417 0.46539 0.47701 0.48416 0.49226 0.50328 0.65366 0.67260 0.79221 0.95835 RFO step: Lambda=-2.97355631D-08. 1 2 3 0.00105080 0.00000103 0.00000000 0.00000087 0.00000003 0.00000003 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 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 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 3.51962 3.05931 3.05881 3.51843 2.37675 1.89280 2.72650 2.67880 2.68230 2.49696 2.86796 2.90936 2.92860 2.09533 2.83021 2.69026 2.68785 2.08467 2.08565 2.08548 2.09073 2.08169 2.09061 2.66031 2.06269 2.65717 2.06196 2.65288 2.65465 2.06772 2.06769 1.88822 1.88957 1.67913 2.10281 1.92676 1.92856 1.87206 1.96054 2.06343 2.25917 1.87287 1.77928 2.01853 1.92278 1.95649 1.88863 1.89301 1.97661 2.11474 2.19184 2.21830 2.22940 1.83542 2.10099 2.07630 2.10589 1.90516 1.93965 1.93544 1.88967 1.89665 1.89622 1.93720 1.92791 1.93564 1.89877 1.86660 1.89603 2.08591 2.09264 2.10462 2.09214 2.08088 2.11015 2.06498 2.06288 2.15526 2.06592 2.11047 2.10666 2.06119 2.11541 2.10646 1.16173 -1.14421 -3.13399 1.57597 -1.57736 -2.75160 0.37826 -0.38162 2.74823 -0.00463 -3.13669 -3.12060 0.00912 0.01012 3.13984 3.12734 -0.00936 -0.00284 -3.13954 -0.00226 3.13840 0.00745 -3.13316 2.13470 -1.00591 -1.99457 1.14800 3.12018 -0.00945 0.95078 -2.17885 -1.13598 2.01758 -2.99681 -0.91381 1.19735 -0.96727 1.11572 -3.05631 1.11692 -3.08327 -0.97212 2.12462 0.01697 -2.08621 -1.01802 -3.12567 1.05434 3.13746 -0.00104 -0.00910 3.13558 -3.13755 0.00061 0.00894 -3.13608 0.00619 3.13108 -3.13851 -0.01362 -0.00584 -3.13120 3.13924 0.01388 3.12582 0.00089 -0.00337 -3.12830 -3.12602 -0.00058 0.00318 3.12862 -0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -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 0.00000 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 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00022 -0.00007 0.00005 0.00003 -0.00002 -0.00001 -0.00012 -0.00005 -0.00002 0.00017 0.00014 -0.00010 0.00000 0.00005 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00013 -0.00020 0.00004 0.00007 -0.00017 0.00012 -0.00001 0.00006 0.00002 -0.00007 0.00002 -0.00007 -0.00002 -0.00001 0.00002 -0.00003 0.00009 -0.00002 0.00003 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00006 -0.00005 0.00005 0.00003 0.00006 -0.00005 -0.00006 -0.00004 -0.00006 0.00000 -0.00001 -0.00005 0.00005 0.00009 0.00002 0.00005 -0.00007 0.00004 0.00007 -0.00011 0.00005 0.00000 -0.00005 0.00003 -0.00013 0.00010 0.00001 -0.00006 0.00005 0.00057 0.00054 0.00044 -0.00100 -0.00105 -0.00088 -0.00093 -0.00082 -0.00088 -0.00002 -0.00010 -0.00001 0.00002 0.00009 0.00012 0.00018 0.00018 0.00008 0.00008 0.00001 0.00010 0.00001 -0.00009 -0.00003 -0.00013 0.00008 -0.00003 0.00001 -0.00002 0.00007 0.00004 -0.00004 -0.00007 0.00019 0.00018 0.00019 0.00010 0.00009 0.00010 0.00014 0.00013 0.00014 -0.00144 -0.00133 -0.00143 -0.00133 -0.00122 -0.00132 0.00001 0.00008 0.00001 0.00008 -0.00004 -0.00003 -0.00004 -0.00003 0.00001 -0.00001 -0.00006 -0.00007 0.00004 -0.00007 0.00003 -0.00008 -0.00007 -0.00005 -0.00001 0.00001 0.00004 0.00015 -0.00002 0.00009 -0.00005 -0.00004 -0.00002 -0.00012 0.00000 0.00001 0.00002 0.00004 0.00006 0.00001 -0.00006 0.00000 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00017 0.00000 -0.00003 -0.00007 0.00009 -0.00002 -0.00007 -0.00004 0.00011 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00006 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00085 0.00087 0.00082 -0.00067 -0.00065 -0.00048 -0.00047 -0.00050 -0.00049 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 -0.00006 -0.00008 -0.00001 -0.00005 0.00001 0.00009 0.00005 -0.00011 -0.00006 -0.00014 -0.00009 -0.00013 -0.00008 0.00004 0.00008 0.00005 0.00009 0.00004 0.00009 0.00009 0.00009 0.00011 0.00007 0.00007 0.00009 0.00009 0.00009 0.00010 -0.00095 -0.00090 -0.00097 -0.00100 -0.00095 -0.00102 0.00011 -0.00010 0.00005 -0.00017 0.00003 -0.00004 0.00009 0.00002 -0.00010 -0.00010 0.00012 0.00012 -0.00018 0.00005 -0.00010 0.00013 0.00003 0.00002 0.00002 0.00001 0.00011 -0.00011 0.00012 -0.00010 0.00001 0.00018 -0.00009 -0.00006 0.00003 -0.00001 0.00001 -0.00008 0.00002 -0.00001 0.00011 0.00014 -0.00009 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00032 -0.00037 0.00004 0.00004 -0.00024 0.00021 -0.00003 -0.00001 -0.00002 0.00004 0.00006 -0.00007 -0.00003 -0.00001 0.00000 -0.00001 0.00010 -0.00002 0.00005 -0.00003 0.00002 -0.00006 0.00004 0.00006 0.00000 -0.00005 0.00004 0.00002 0.00007 -0.00004 -0.00007 -0.00003 -0.00006 0.00002 0.00002 -0.00010 0.00001 0.00012 0.00002 0.00003 -0.00005 0.00004 0.00004 -0.00008 0.00006 0.00001 -0.00007 0.00004 -0.00009 0.00005 0.00003 -0.00003 0.00000 0.00143 0.00141 0.00126 -0.00166 -0.00170 -0.00136 -0.00140 -0.00133 -0.00137 -0.00005 -0.00011 0.00000 -0.00001 0.00007 0.00006 0.00010 0.00016 0.00003 0.00009 0.00010 0.00015 -0.00010 -0.00016 -0.00016 -0.00022 -0.00005 -0.00011 0.00005 0.00006 0.00012 0.00014 0.00001 0.00002 0.00028 0.00027 0.00030 0.00018 0.00017 0.00019 0.00023 0.00022 0.00024 -0.00239 -0.00223 -0.00241 -0.00233 -0.00217 -0.00234 0.00012 -0.00002 0.00006 -0.00009 -0.00001 -0.00007 0.00005 -0.00001 -0.00009 -0.00010 0.00006 0.00005 -0.00013 -0.00002 -0.00007 0.00005 -0.00004 -0.00002 0.00001 0.00002 0.00015 0.00003 0.00011 -0.00001 3.51963 3.05949 3.05872 3.51837 2.37678 1.89279 2.72651 2.67872 2.68232 2.49694 2.86807 2.90950 2.92851 2.09532 2.83023 2.69027 2.68784 2.08469 2.08566 2.08550 2.09076 2.08170 2.09059 2.66032 2.06269 2.65718 2.06197 2.65290 2.65465 2.06773 2.06770 1.88854 1.88920 1.67917 2.10285 1.92652 1.92878 1.87203 1.96053 2.06340 2.25921 1.87293 1.77921 2.01850 1.92277 1.95649 1.88861 1.89312 1.97659 2.11479 2.19180 2.21831 2.22934 1.83546 2.10104 2.07630 2.10584 1.90520 1.93967 1.93552 1.88963 1.89658 1.89619 1.93714 1.92793 1.93566 1.89867 1.86660 1.89615 2.08593 2.09267 2.10457 2.09218 2.08092 2.11007 2.06504 2.06289 2.15520 2.06597 2.11038 2.10671 2.06122 2.11539 2.10646 1.16316 -1.14280 -3.13272 1.57431 -1.57907 -2.75295 0.37686 -0.38295 2.74686 -0.00468 -3.13680 -3.12060 0.00911 0.01019 3.13990 3.12744 -0.00920 -0.00281 -3.13945 -0.00216 3.13855 0.00735 -3.13332 2.13454 -1.00613 -1.99462 1.14789 3.12023 -0.00939 0.95090 -2.17871 -1.13598 2.01759 -2.99652 -0.91353 1.19765 -0.96710 1.11589 -3.05611 1.11715 -3.08305 -0.97187 2.12223 0.01474 -2.08861 -1.02035 -3.12784 1.05199 3.13759 -0.00107 -0.00904 3.13549 -3.13756 0.00054 0.00900 -3.13609 0.00610 3.13098 -3.13845 -0.01357 -0.00598 -3.13122 3.13917 0.01393 3.12578 0.00087 -0.00336 -3.12828 -3.12588 -0.00055 0.00328 3.12861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.006428 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.039541e-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 1 1 1 1 2 3 6 6 6 7 8 8 8 8 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 3 4 5 16 10 30 7 10 11 9 9 10 12 19 13 14 15 20 21 22 23 24 25 17 26 18 27 17 18 28 29 1.8625 1.6189 1.6187 1.8619 1.2577 1.0016 1.4428 1.4176 1.4194 1.3213 1.5177 1.5396 1.5497 1.1088 1.4977 1.4236 1.4224 1.1032 1.1037 1.1036 1.1064 1.1016 1.1063 1.4078 1.0915 1.4061 1.0911 1.4038 1.4048 1.0942 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 1 7 7 10 6 9 9 9 10 10 12 7 7 8 2 2 6 6 6 14 8 8 8 20 20 21 9 9 9 23 23 24 11 11 17 11 11 18 1 1 17 14 14 16 15 15 16 1 1 1 1 1 1 3 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 16 5 16 16 30 10 11 11 9 10 12 19 12 19 19 8 13 13 6 8 8 14 15 15 20 21 22 21 22 22 23 24 25 24 25 25 17 26 26 18 27 27 17 18 18 16 28 28 16 29 29 108.1869 108.2644 96.2073 120.4823 110.3953 110.4985 107.261 112.3305 118.2256 129.4412 107.3077 101.9453 115.6531 110.167 112.0986 108.2103 108.4617 113.2515 121.1654 125.583 127.099 127.7353 105.1618 120.3777 118.9631 120.6586 109.1575 111.1339 110.8926 108.2702 108.6703 108.6456 110.9933 110.4612 110.904 108.7916 106.9481 108.6347 119.5141 119.8997 120.586 119.8711 119.2258 120.9028 118.3144 118.1945 123.4875 118.3688 120.9212 120.703 118.0977 121.2042 120.6915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 16 3 3 4 4 5 5 10 11 7 7 11 11 7 7 10 10 6 6 10 10 12 12 19 19 9 9 12 12 19 19 9 9 9 10 10 10 19 19 19 7 7 7 8 8 8 6 6 15 15 6 6 14 14 11 11 26 26 11 11 27 27 1 1 18 18 1 1 17 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 3 3 16 16 16 16 16 16 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 30 30 30 17 18 17 18 17 18 9 9 2 8 2 8 14 15 14 15 8 13 7 13 7 13 7 13 2 6 2 6 2 6 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 17 26 17 26 18 27 18 27 16 28 16 28 16 29 16 29 14 28 14 28 15 29 15 66.5624 -65.5584 -179.5643 90.2965 -90.3761 -157.6548 21.6726 -21.8653 157.4621 -0.2652 -179.7192 -178.7973 0.5228 0.5797 179.8998 179.1835 -0.5365 -0.1625 -179.8825 -0.1295 179.8172 0.4271 -179.5169 122.3096 -57.6345 -114.2803 65.7757 178.7729 -0.5414 54.4757 -124.8387 -65.087 115.5986 -171.7043 -52.3573 68.6029 -55.4208 63.9263 -175.1135 63.9946 -176.6584 -55.6982 121.732 0.9724 -119.5309 -58.3282 -179.0877 60.409 179.7635 -0.0597 -0.5213 179.6555 -179.7683 0.035 0.5125 -179.6842 0.3546 179.3977 -179.8235 -0.7804 -0.3347 -179.4045 179.8654 0.7955 179.0962 0.051 -0.193 -179.2383 -179.108 -0.0332 0.182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.19369999999986 AuxInfo=1/0/N:12,13,14,15,17,18,8,9,11,16,10,7,6,2,3,4,5,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,17.1/rA:30SO1OO1O1NN2CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s7s8;s2s6s8;s6;s8;s9;s11;s11;s1;s14s16;s15s16;s8;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.743841 0.000000 1.635032 7.568789 0.000000 1.455908 7.555839 2.485966 0.000000 1.454824 6.818602 2.503209 2.528792 0.000000 5.930328 2.368952 6.553275 6.528608 6.505330 0.000000 6.783572 3.504859 7.254506 7.230114 7.549698 1.376357 0.000000 8.161128 2.440033 8.797650 8.783192 8.585029 2.308032 2.344127 0.000000 7.969256 3.515243 8.470717 8.454108 8.634450 2.150827 1.294991 1.500281 0.000000 6.801766 1.219935 7.520393 7.504784 7.128358 1.403733 2.325039 1.510352 2.319853 0.000000 4.544669 2.937998 5.218790 5.182890 5.160361 1.385659 2.430128 3.653493 3.476551 2.454296 0.000000 9.026560 3.056319 9.850907 9.522731 9.390693 3.395872 3.420038 1.515511 2.508643 2.497434 4.645507 0.000000 9.235185 4.924139 9.641247 9.630017 9.998177 3.594380 2.457160 2.622010 1.490002 3.766523 4.850793 3.195451 0.000000 4.023714 2.867750 4.707830 4.982022 4.302763 2.415969 3.646545 4.351640 4.526181 2.927722 1.399560 5.357094 5.961076 0.000000 4.023449 4.241830 4.707665 4.324766 4.961344 2.416122 2.912498 4.670761 4.144059 3.672106 1.399519 5.530467 5.312935 2.416007 0.000000 1.745653 5.141930 2.687202 2.595835 2.577934 4.184675 5.071857 6.423523 6.234668 5.091266 2.799016 7.320242 7.528660 2.416017 2.415969 0.000000 2.725551 4.136600 3.493161 3.847613 2.927067 3.690497 4.815236 5.732410 5.817846 4.301210 2.424026 6.682894 7.215805 1.394907 2.789699 1.394825 0.000000 2.725225 5.184682 3.492949 2.947499 3.830044 3.690639 4.286273 5.978298 5.525805 4.838753 2.424067 6.822699 6.690362 2.789816 1.394903 1.394864 2.415964 0.000000 8.737439 2.812971 9.248944 9.481838 9.097671 3.022852 3.044674 1.093801 2.134540 2.142470 4.306142 2.178532 2.935842 4.803227 5.429933 7.018149 6.195910 6.693474 0.000000 9.264054 2.869097 10.160857 9.835823 9.462020 3.943950 4.265768 2.163630 3.455796 2.765703 5.067498 1.095129 4.231606 5.531258 6.079756 7.604972 6.828812 7.280238 2.548306 0.000000 8.688546 3.342679 9.621697 9.034904 9.110046 3.366217 3.379308 2.171404 2.736008 2.759690 4.475360 1.096043 3.443653 5.320007 5.147731 7.021582 6.550088 6.411010 3.091940 1.768178 0.000000 10.006694 4.081052 10.772092 10.470985 10.427592 4.236915 3.964231 2.163995 2.829589 3.453970 5.555077 1.094837 2.978736 6.341587 6.367216 8.284887 7.684819 7.706016 2.520300 1.772853 1.768017 0.000000 9.909240 5.203175 10.232614 10.416093 10.606980 4.190342 3.201270 2.843924 2.121470 4.137519 5.486342 3.481542 1.092966 6.446636 6.108336 8.194591 7.748336 7.469233 2.738086 4.387551 4.012531 3.092392 0.000000 9.134314 5.635611 9.418863 9.449068 10.028624 3.923875 2.593766 3.517526 2.132155 4.428504 4.999457 4.199930 1.093136 6.196877 5.220872 7.490127 7.342784 6.540099 3.847160 5.252771 4.304364 4.039074 1.781776 0.000000 9.786091 5.289336 10.322735 10.079179 10.537101 4.150565 3.104708 2.970400 2.122223 4.196596 5.411199 2.997767 1.092844 6.565718 5.798771 8.083577 7.816228 7.184076 3.434474 4.062171 3.067221 2.564635 1.782266 1.780216 0.000000 4.847938 2.341805 5.453782 5.922456 4.885616 2.696472 3.980880 4.132342 4.606701 2.709549 2.183184 5.161488 6.057025 1.085354 3.416837 3.379141 2.122810 3.873400 4.386370 5.174979 5.316347 6.143445 6.383159 6.432853 6.685787 0.000000 4.865615 4.768014 5.487564 4.923117 5.911674 2.673044 2.665994 4.686466 3.884909 3.990520 2.170199 5.437446 4.836248 3.410301 1.087241 3.391854 3.876708 2.140399 5.523851 6.138307 4.952067 6.150698 5.741261 4.614263 5.232325 4.335029 0.000000 2.891397 4.564867 3.553370 4.206860 2.582881 4.554250 5.742252 6.415460 6.659430 4.950745 3.398686 7.359407 8.081593 2.140529 3.875696 2.167650 1.086304 3.408718 6.766966 7.376677 7.305606 8.381089 8.531222 8.262458 8.704590 2.412634 4.962805 0.000000 2.890793 6.187258 3.558605 2.596825 4.191514 4.554547 4.937452 6.804444 6.199538 5.769158 3.398826 7.582659 7.229637 3.875898 2.140641 2.167703 3.408774 1.086286 7.567756 8.108692 7.077487 8.413656 8.076128 6.955454 7.668945 4.959515 2.438023 4.321073 0.000000 2.242324 7.765252 0.986124 2.719520 3.385295 6.465566 6.991339 8.732904 8.242748 7.560867 5.187487 9.824075 9.309277 4.914444 4.511787 2.923396 3.874657 3.349250 9.197613 10.235185 9.580011 10.687128 9.920842 8.983941 10.006723 5.736018 5.148509 4.149918 3.238301 0.000000 1.1870266 0.1578155 0.1471580 -14.09415 -14.06261 -10.02715 -9.97962 -9.97152 -9.95061 -9.94567 -9.94141 -9.93803 -9.93295 -9.93023 -9.92188 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AuxInfo=1/0/N:12,13,14,15,17,18,8,9,11,16,10,7,6,2,3,4,5,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,17.1/rA:30SO1OO1O1NN2CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s7s8;s2s6s8;s6;s8;s9;s11;s11;s1;s14s16;s15s16;s8;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.077743 0.000000 1.862502 7.515492 0.000000 1.618917 8.163343 2.823477 0.000000 1.618651 7.335750 2.824641 2.810604 0.000000 6.057250 2.396287 6.539655 6.784879 6.795891 0.000000 6.846422 3.589827 7.300783 7.303361 7.790436 1.442803 0.000000 8.377387 2.514412 8.791109 9.127384 9.003260 2.349756 2.373286 0.000000 8.093352 3.609630 8.515575 8.606356 8.951207 2.227539 1.321332 1.517659 0.000000 7.053376 1.257720 7.498441 7.947436 7.565344 1.417560 2.375993 1.539567 2.375032 0.000000 4.637951 3.079363 5.192480 5.415399 5.418110 1.419411 2.456323 3.751878 3.549207 2.565291 0.000000 9.358704 3.123615 9.971621 10.086379 9.832770 3.520685 3.547329 1.549746 2.596430 2.562649 4.838608 0.000000 9.273870 5.044628 9.670853 9.616986 10.240736 3.667309 2.457076 2.681707 1.497685 3.841038 4.892191 3.313204 0.000000 4.125335 2.955421 4.708333 5.246935 4.538249 2.466813 3.769452 4.508906 4.693112 3.042818 1.423624 5.445648 6.126749 0.000000 4.121255 4.479638 4.705178 4.531544 5.244089 2.448081 2.790699 4.730524 4.094087 3.811086 1.422351 5.845472 5.168619 2.472824 0.000000 1.861872 5.349894 2.772252 2.861527 2.863093 4.195470 5.031114 6.518442 6.252796 5.220271 2.776148 7.528908 7.478094 2.414675 2.410639 0.000000 2.813683 4.300757 3.525264 4.105971 3.150299 3.746677 4.901882 5.898166 5.958867 4.448913 2.446053 6.825546 7.334758 1.407777 2.842458 1.403841 0.000000 2.812733 5.462627 3.525295 3.144885 4.106362 3.735453 4.196508 6.069378 5.499411 5.006589 2.447941 7.148535 6.555120 2.848627 1.406112 1.404781 2.473945 0.000000 8.952897 2.875667 9.163417 9.781794 9.589610 3.052861 3.075742 1.108800 2.166340 2.160241 4.393939 2.172431 3.034341 5.062275 5.383558 7.108857 6.442527 6.697978 0.000000 9.583432 2.856596 10.177887 10.449705 9.897299 3.995013 4.346095 2.177326 3.518181 2.763744 5.206306 1.103160 4.355767 5.541463 6.377123 7.791878 6.914817 7.601044 2.520247 0.000000 9.080908 3.440606 9.884758 9.704957 9.527334 3.547195 3.545717 2.202996 2.827644 2.861597 4.729882 1.103676 3.521141 5.359142 5.637696 7.295544 6.665819 6.891713 3.100339 1.788422 0.000000 10.333564 4.142178 10.901242 10.999465 10.874791 4.381592 4.120066 2.199877 2.944004 3.520167 5.755978 1.103591 3.155752 6.467711 6.656838 8.489738 7.851020 8.007212 2.492265 1.792855 1.792998 0.000000 9.955930 5.412738 10.183215 10.368237 10.937078 4.286456 3.196727 2.994014 2.157397 4.282059 5.546987 3.686189 1.106365 6.723279 5.884668 8.154441 7.959443 7.264379 2.933465 4.618813 4.162546 3.334301 0.000000 9.059853 5.740192 9.452280 9.233590 10.153673 3.975108 2.568529 3.575761 2.147094 4.490070 4.984434 4.297340 1.101584 6.333910 4.949063 7.344358 7.410075 6.267131 3.978553 5.353692 4.345068 4.208613 1.795193 0.000000 9.927588 5.405773 10.473512 10.240070 10.814613 4.277042 3.183587 3.005863 2.156233 4.279937 5.530746 3.086600 1.106305 6.705162 5.864534 8.132002 7.939092 7.242490 3.476689 4.170592 3.128243 2.713722 1.778074 1.793383 0.000000 4.990055 2.210549 5.505015 6.218783 5.143598 2.699907 4.133320 4.262103 4.798128 2.722660 2.183428 5.057427 6.289219 1.091530 3.458363 3.412950 2.176475 3.940066 4.733790 4.949024 5.066679 6.115306 6.810673 6.673720 6.794579 0.000000 4.990567 4.973903 5.506362 5.142830 6.218888 2.658277 2.391438 4.653720 3.696520 4.073325 2.174674 5.778402 4.516806 3.453511 1.091145 3.411699 3.933366 2.178003 5.309398 6.471420 5.562524 6.450935 5.258902 4.117195 5.239405 4.348275 0.000000 2.930053 4.734621 3.590278 4.418598 2.704326 4.644192 5.891517 6.642015 6.871648 5.130854 3.446429 7.479248 8.290593 2.182239 3.936356 2.176379 1.094192 3.457837 7.136832 7.427624 7.336094 8.539062 8.886819 8.430760 8.863811 2.525474 5.027358 0.000000 2.927858 6.508490 3.589658 2.696405 4.416460 4.628577 4.840682 6.908207 6.162000 5.966456 3.448980 7.992487 7.050126 3.942488 2.183703 2.177090 3.457595 1.094174 7.539238 8.525634 7.694718 8.790758 7.770534 6.603359 7.744961 5.033980 2.533419 4.348749 0.000000 2.362045 8.470543 1.001624 3.035196 3.028827 7.536811 8.286790 9.791089 9.510239 8.488297 6.180794 10.961702 10.650100 5.657540 5.657484 3.668272 4.414963 4.418659 10.158807 11.153762 10.859624 11.897771 11.162667 10.403324 11.453373 6.420607 6.427313 4.340005 4.345928 0.000000 1.0687109 0.1511229 0.1387971 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 7839 LenP2D= 25234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.98D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1232.77617274294 -1232.60553676543 0.170635977514 -1233.22281316668 -0.617276401252 -1233.32512046611 -0.102307299431 -1233.43435611955 -0.109235653441 -1233.44660636170 -0.012250242150 -1233.44925464344 -0.002648281736 -1233.44945057434 -0.000195930901 -1233.44948473138 -0.000034157040 -1233.44948814628 -0.000003414902 -1233.44955822021 -0.000070073933 -1233.44955787579 0.000000344421 -1233.44955850796 -0.000000632170 -1233.44955858028 -0.000000072312 -1233.44955862039 -0.000000040111 -1233.44955862293 -0.000000002548 -1233.44955862300 -0.000000000065 -1233.44955862298 0.000000000015 -1233.44955862298 0.000000000001 -1233.44955862 19 1.230947344349e+03 -5.778913637063e+03 1.873595269505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78417709e+00 1.53955438e+00 8.13177667e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.074234168 0.013684239 0.027392234 -0.020762411 -0.049451092 -0.006115430 -0.026214906 0.024281676 0.080771710 -0.050215251 0.105210674 -0.124126623 -0.053097542 -0.152584108 0.008996097 -0.014271943 -0.031780814 0.000256127 -0.011093524 0.036994627 -0.001082007 -0.003459217 0.010187593 0.002526762 0.033560452 0.005129333 0.004207972 0.024227085 0.024537376 0.008031260 -0.009882440 0.008256238 -0.001121993 0.010703104 -0.005950027 -0.008772645 -0.010585037 0.001339085 0.001327325 -0.005643999 -0.012461820 0.008964430 -0.001792505 0.012100631 -0.005804505 0.042513093 0.002580813 0.006827094 -0.000433617 -0.006923845 0.003659664 0.000238125 0.010410465 -0.001739939 0.005451980 -0.005822370 0.004598493 -0.000413431 -0.005546335 0.000273115 -0.003023787 0.002263737 -0.004093798 0.006088059 0.001353377 0.000254637 0.007489860 -0.000573247 0.004146406 -0.000621967 0.005934408 0.000469190 0.007462246 0.001737192 -0.005331265 0.005429540 -0.001925650 -0.001429632 0.005051663 0.002060729 0.000260713 -0.005136087 -0.003607578 0.000540302 -0.004936593 0.002876194 -0.003967706 -0.000865118 0.005688497 0.000082011 0.152584108 0.030029393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1233.53827099777 -1233.53828493802 -0.000013940250 -1233.53828379899 0.000001139036 -1233.53828509383 -0.000001294844 -1233.53828508872 0.000000005110 -1233.53828511963 -0.000000030908 -1233.53828512114 -0.000000001514 -1233.53828512125 -0.000000000113 -1233.53828512125 0.000000000005 -1233.53828512128 -0.000000000026 -1233.53828512 10 1.228691220517e+03 -5.678030101587e+03 1.825174441185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 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 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 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-0.00030 0.01089 0.00226 -0.00230 -0.07139 -0.00023 -0.02286 0.00130 -0.01561 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74107 1.22732 0.97818 1.00470 1.16342 0.54320 1.79847 1.79655 1.79484 0.20897 0.20770 0.21019 0.71784 0.70932 0.65938 0.51187 0.26345 0.47315 1.13253 0.85914 0.97651 0.85901 1.30105 1.05006 1.02310 0.42054 0.22809 0.37009 1.13266 0.85919 0.96525 0.95962 1.05730 1.32564 0.95266 0.35656 0.57488 0.38524 1.13288 0.85886 0.98396 1.01171 1.21674 0.94091 1.09875 0.48889 0.34873 0.42524 1.13288 0.85886 0.98416 1.01176 1.19371 0.88735 1.17502 0.47670 0.31903 0.46574 1.15927 0.83088 0.83129 0.74895 0.97378 0.92491 1.15168 0.13795 0.10076 0.42709 1.16008 0.82990 0.91421 0.81743 0.96291 0.96850 0.88828 0.03631 0.17101 0.28797 1.17424 0.81403 0.72205 0.64968 0.88427 0.86252 0.91574 0.10905 0.03109 0.18281 1.17445 0.81406 0.77665 0.35202 0.88296 0.90810 0.74680 -0.05238 -0.00736 0.17632 1.17454 0.81402 0.79087 0.24988 0.89104 0.84763 0.74315 0.07605 0.07501 0.16245 1.17439 0.81408 0.76973 0.30368 0.80798 0.96004 0.80542 -0.08816 -0.18097 0.19211 1.17424 0.81435 0.72593 0.70469 0.89739 0.92360 0.88598 0.18025 0.21229 0.16906 1.17416 0.81435 0.72509 0.71621 0.91005 0.90615 0.93027 0.20032 0.18272 0.20795 1.17434 0.81407 0.75174 0.56175 0.91452 0.94249 0.77039 0.02179 0.14203 0.23250 1.17434 0.81406 0.75141 0.55830 0.92272 0.92989 0.77392 0.05190 0.15635 0.23176 1.17441 0.81391 0.74981 0.59664 0.76362 0.95293 0.87075 -0.07086 -0.02043 0.25161 1.17438 0.81402 0.75471 0.56371 0.93024 0.93555 0.74796 0.00890 0.09128 0.20553 1.17438 0.81403 0.75449 0.55534 0.92267 0.94001 0.75202 -0.02272 0.10712 0.20969 0.50325 0.21579 0.50621 0.23326 0.50876 0.25810 0.50995 0.26441 0.50484 0.25599 0.50519 0.23709 0.50498 0.25013 0.50389 0.18295 0.50843 0.19680 0.50656 0.21157 0.50677 0.21098 0.47452 0.14468 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 S O O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.990368 -0.220122 -0.569000 -0.506674 -0.505209 -0.286559 -0.036602 -0.345476 0.228372 0.175358 0.441701 -0.687780 -0.767264 -0.325627 -0.364661 -0.082395 -0.226287 -0.207043 0.280960 0.260531 0.233141 0.225642 0.239164 0.257715 0.244889 0.313162 0.294775 0.281875 0.282243 0.380803 0.00000 3.39407699e+00 7.53066182e-01 4.59976431e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6269 1.9141 1.1691 8.9137 -101.1153 -118.5142 -115.9266 5.8133 -11.9975 1.6530 10.7367 -6.6622 -4.0746 5.8133 -11.9975 1.6530 285.5427 -6.5517 2.0226 39.3165 18.8778 81.0146 39.6921 -12.6581 0.5412 -2.0415 -7575.0330 -1098.3051 -330.8949 108.4080 -490.2926 195.7051 33.1407 22.3848 30.8244 -1665.5917 -1398.9379 -250.5524 68.2645 -31.0626 43.4095 0 -1233.5382851 4.894E-9 1.405E-5 7.9824942,-4.9531557,-3.0293385,4.3220221,-8.9198604,1.2290005 C01 [X(C11H12N2O4S1)] 3.394077 0.7530662 0.4599764 @ 0.000033623 0.000049628 0.000002891 -0.000009022 -0.000019095 -0.000006604 -0.000002883 -0.000033629 -0.000007918 0.000019122 -0.000019751 -0.000002439 -0.000013880 0.000000123 0.000018355 0.000001566 -0.000029095 -0.000006723 0.000004068 0.000005268 0.000009635 0.000034104 -0.000010562 -0.000007364 0.000004369 0.000020676 -0.000000894 -0.000007611 0.000023880 0.000009019 -0.000014351 0.000004389 0.000004974 -0.000011532 0.000010132 -0.000001532 -0.000008357 -0.000012695 -0.000013151 -0.000010766 -0.000003830 0.000004160 -0.000001335 0.000002250 -0.000006300 -0.000065727 0.000020627 -0.000008832 0.000024455 -0.000001193 -0.000000867 0.000018507 -0.000000790 0.000010955 -0.000001927 -0.000003160 -0.000004229 0.000000805 -0.000004021 -0.000005550 -0.000000131 0.000000458 -0.000003872 0.000003733 -0.000004707 -0.000003567 -0.000000080 0.000005364 0.000010658 0.000002953 -0.000000204 0.000000410 0.000010125 -0.000006508 0.000010052 -0.000001784 0.000001862 -0.000006585 -0.000001036 0.000000863 0.000004760 -0.000007649 0.000001299 -0.000002189 -0.000000289 0.000003180 0.000000540 0.000000926 -0.000000759 0.000002206 256.19369999999986 AuxInfo=1/0/N:12,13,14,15,17,18,8,9,11,16,10,7,6,2,3,4,5,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,17.1/rA:30SO1OO1O1NN2CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s7s8;s2s6s8;s6;s8;s9;s11;s11;s1;s14s16;s15s16;s8;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000170019 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H12N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.19369999999986 0 1 AuxInfo=1/0/N:12,13,14,15,17,18,8,9,11,16,10,7,6,2,3,4,5,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,17.1/rA:30SO1OO1O1NN2CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s7s8;s2s6s8;s6;s8;s9;s11;s11;s1;s14s16;s15s16;s8;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8091.inp" -scrdir="/scratch/" chk=000170019-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 000170019 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000096 0.000027 0.015501 0.003184 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.603256e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1390.6261020940 212 492 212 70 70 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 30 30 30 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 0 256.19369999999986 AuxInfo=1/0/N:12,13,14,15,17,18,8,9,11,16,10,7,6,2,3,4,5,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,17.1/rA:30SO1OO1O1NN2CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s7s8;s2s6s8;s6;s8;s9;s11;s11;s1;s14s16;s15s16;s8;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.077743 0.000000 1.862503 7.515493 0.000000 1.618917 8.163343 2.823476 0.000000 1.618651 7.335751 2.824642 2.810604 0.000000 6.057251 2.396288 6.539656 6.784880 6.795892 0.000000 6.846422 3.589827 7.300784 7.303361 7.790437 1.442803 0.000000 8.377387 2.514412 8.791109 9.127383 9.003261 2.349756 2.373286 0.000000 8.093352 3.609630 8.515576 8.606356 8.951207 2.227539 1.321332 1.517659 0.000000 7.053376 1.257719 7.498441 7.947435 7.565344 1.417560 2.375994 1.539568 2.375033 0.000000 4.637951 3.079363 5.192480 5.415398 5.418111 1.419412 2.456324 3.751878 3.549207 2.565292 0.000000 9.358704 3.123615 9.971622 10.086379 9.832771 3.520685 3.547329 1.549746 2.596430 2.562650 4.838609 0.000000 9.273870 5.044628 9.670854 9.616986 10.240737 3.667309 2.457076 2.681708 1.497685 3.841039 4.892192 3.313205 0.000000 4.125335 2.955421 4.708334 5.246934 4.538249 2.466814 3.769452 4.508907 4.693112 3.042818 1.423624 5.445649 6.126750 0.000000 4.121255 4.479638 4.705179 4.531544 5.244089 2.448081 2.790699 4.730524 4.094086 3.811086 1.422351 5.845472 5.168619 2.472825 0.000000 1.861872 5.349894 2.772253 2.861527 2.863094 4.195470 5.031114 6.518442 6.252795 5.220271 2.776148 7.528908 7.478094 2.414675 2.410639 0.000000 2.813683 4.300757 3.525265 4.105970 3.150300 3.746677 4.901882 5.898167 5.958867 4.448913 2.446053 6.825547 7.334759 1.407776 2.842458 1.403842 0.000000 2.812734 5.462627 3.525295 3.144885 4.106363 3.735454 4.196508 6.069378 5.499411 5.006589 2.447941 7.148535 6.555120 2.848628 1.406112 1.404781 2.473945 0.000000 8.952896 2.875666 9.163417 9.781794 9.589611 3.052861 3.075741 1.108800 2.166340 2.160241 4.393939 2.172432 3.034342 5.062275 5.383557 7.108857 6.442526 6.697978 0.000000 9.583432 2.856595 10.177887 10.449705 9.897299 3.995013 4.346095 2.177326 3.518181 2.763743 5.206305 1.103160 4.355767 5.541463 6.377122 7.791878 6.914816 7.601043 2.520247 0.000000 9.080907 3.440606 9.884757 9.704957 9.527334 3.547194 3.545716 2.202995 2.827643 2.861597 4.729881 1.103676 3.521140 5.359142 5.637695 7.295543 6.665818 6.891712 3.100339 1.788422 0.000000 10.333564 4.142178 10.901242 10.999465 10.874792 4.381592 4.120066 2.199877 2.944004 3.520168 5.755978 1.103590 3.155753 6.467711 6.656838 8.489738 7.851020 8.007212 2.492265 1.792855 1.792997 0.000000 9.955930 5.412738 10.183215 10.368237 10.937079 4.286456 3.196727 2.994014 2.157398 4.282059 5.546988 3.686189 1.106366 6.723280 5.884668 8.154441 7.959443 7.264379 2.933465 4.618813 4.162546 3.334301 0.000000 9.059853 5.740192 9.452280 9.233590 10.153673 3.975107 2.568528 3.575761 2.147095 4.490071 4.984434 4.297341 1.101585 6.333911 4.949062 7.344358 7.410075 6.267131 3.978553 5.353692 4.345068 4.208613 1.795194 0.000000 9.927588 5.405773 10.473513 10.240070 10.814613 4.277041 3.183587 3.005863 2.156233 4.279937 5.530746 3.086600 1.106305 6.705162 5.864534 8.132001 7.939092 7.242490 3.476690 4.170591 3.128242 2.713722 1.778075 1.793384 0.000000 4.990055 2.210550 5.505015 6.218782 5.143598 2.699908 4.133320 4.262104 4.798128 2.722661 2.183428 5.057428 6.289220 1.091530 3.458363 3.412950 2.176474 3.940066 4.733790 4.949024 5.066679 6.115306 6.810673 6.673721 6.794579 0.000000 4.990567 4.973903 5.506361 5.142830 6.218888 2.658277 2.391438 4.653720 3.696521 4.073325 2.174674 5.778403 4.516807 3.453511 1.091144 3.411698 3.933365 2.178003 5.309397 6.471420 5.562524 6.450935 5.258902 4.117195 5.239405 4.348275 0.000000 2.930052 4.734621 3.590279 4.418598 2.704326 4.644193 5.891517 6.642015 6.871648 5.130853 3.446429 7.479248 8.290594 2.182238 3.936356 2.176380 1.094192 3.457837 7.136832 7.427624 7.336093 8.539062 8.886819 8.430760 8.863811 2.525473 5.027357 0.000000 2.927858 6.508490 3.589659 2.696406 4.416461 4.628577 4.840682 6.908207 6.162000 5.966456 3.448979 7.992488 7.050126 3.942488 2.183704 2.177090 3.457595 1.094174 7.539238 8.525633 7.694718 8.790758 7.770534 6.603358 7.744961 5.033980 2.533418 4.348749 0.000000 2.362045 8.470542 1.001624 3.035195 3.028827 7.536811 8.286790 9.791089 9.510238 8.488296 6.180794 10.961702 10.650100 5.657539 5.657484 3.668272 4.414962 4.418659 10.158806 11.153761 10.859623 11.897771 11.162667 10.403324 11.453372 6.420606 6.427312 4.340005 4.345928 0.000000 C11H12N2O4S 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 0 256.19369999999986 AuxInfo=1/0/N:12,13,14,15,17,18,8,9,11,16,10,7,6,2,3,4,5,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,17.1/rA:30SO1OO1O1NN2CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s7s8;s2s6s8;s6;s8;s9;s11;s11;s1;s14s16;s15s16;s8;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0687107 0.1511229 0.1387971 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= 9316 NPrTT= 47384 LenC2= 7839 LenP2D= 25234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.98D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1232.81772241120 -1232.39785800370 0.419864407492 -1232.93090779559 -0.533049791883 -1232.52021908534 0.410688710249 -1233.49900528779 -0.978786202456 -1233.43496474481 0.064040542988 -1233.51139462951 -0.076429884708 -1233.53698502190 -0.025590392388 -1233.53802104053 -0.001036018623 -1233.53818164232 -0.000160601794 -1233.53821242070 -0.000030778378 -1233.53821625329 -0.000003832592 -1233.53827584857 -0.000059595276 -1233.53827309703 0.000002751531 -1233.53827632583 -0.000003228798 -1233.53827622683 0.000000098998 -1233.53827635720 -0.000000130364 -1233.53827637353 -0.000000016335 -1233.53827637558 -0.000000002050 -1233.53827637576 -0.000000000176 -1233.53827637576 0.000000000001 -1233.53827637578 -0.000000000023 -1233.53827638 22 1.228691213676e+03 -5.678030003120e+03 1.825174410974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735088. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.07D-14 1.08D-09 XBig12= 5.98D+02 1.42D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.07D-14 1.08D-09 XBig12= 3.24D+02 3.98D+00. 90 vectors produced by pass 2 Test12= 1.07D-14 1.08D-09 XBig12= 8.47D-01 1.81D-01. 90 vectors produced by pass 3 Test12= 1.07D-14 1.08D-09 XBig12= 8.23D-04 5.25D-03. 72 vectors produced by pass 4 Test12= 1.07D-14 1.08D-09 XBig12= 1.21D-07 3.79D-05. 17 vectors produced by pass 5 Test12= 1.07D-14 1.08D-09 XBig12= 1.65D-11 4.83D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.08D-09 XBig12= 3.24D-15 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.929 0.808 164.245 2.238 -2.467 99.971 468.156 -7.172 413.039 24.587 -13.500 207.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1803.900S Thu Sep 7 06:23:32 2017 -88.31739 -18.79867 -18.78113 -18.78103 -18.77706 -14.09927 -14.06721 -10.03525 -9.98610 -9.98284 -9.96823 -9.95817 -9.94419 -9.94347 -9.93402 -9.93235 -9.93001 -9.92548 -7.90790 -5.92749 -5.92656 -5.92505 -1.00327 -0.99992 -0.95972 -0.91399 -0.89686 -0.84094 -0.80269 -0.75276 -0.73020 -0.71244 -0.68990 -0.66292 -0.62901 -0.59570 -0.57720 -0.55081 -0.52865 -0.49750 -0.48704 -0.47194 -0.46741 -0.44612 -0.43102 -0.41930 -0.41470 -0.40967 -0.40743 -0.40071 -0.39811 -0.38744 -0.38358 -0.37785 -0.36131 -0.36004 -0.35635 -0.34793 -0.33890 -0.33504 -0.28440 -0.28276 -0.28126 -0.27090 -0.26009 -0.25873 -0.25377 -0.24299 -0.23459 -0.22059 -0.11797 -0.09475 -0.08678 -0.06548 -0.04901 -0.01590 0.00382 0.01529 0.04117 0.05222 0.06345 0.07401 0.08144 0.08979 0.09644 0.10624 0.11659 0.12644 0.13019 0.13701 0.14313 0.14706 0.14914 0.15347 0.17311 0.17599 0.18160 0.19828 0.21913 0.22300 0.22475 0.23884 0.24610 0.25062 0.25267 0.27058 0.28107 0.28969 0.29452 0.30888 0.31203 0.31969 0.32869 0.32958 0.33986 0.34989 0.35406 0.36796 0.37050 0.37621 0.39018 0.39253 0.40155 0.40852 0.42106 0.42466 0.43280 0.43482 0.44234 0.46765 0.47789 0.48199 0.49434 0.49990 0.51610 0.52134 0.57114 0.57895 0.59027 0.59492 0.59910 0.60207 0.60651 0.61458 0.62557 0.63529 0.65855 0.68162 0.70926 0.73587 0.74075 0.75665 0.77395 0.77835 0.79534 0.80049 0.80776 0.82658 0.83254 0.86674 0.87108 0.87774 0.90468 0.92425 0.92929 0.95849 0.96322 0.97723 1.00036 1.01826 1.03063 1.03998 1.06712 1.07660 1.08226 1.09722 1.13224 1.18045 1.23077 1.26485 1.27644 1.30075 1.32430 1.36084 1.39312 1.41602 1.43307 1.46923 1.59588 1.70106 5.01166 5.05116 5.08516 7.31326 22.26235 22.37780 22.45399 22.52673 22.54715 22.57393 22.60067 22.61145 22.63573 22.69493 22.75129 31.46841 31.48484 41.35680 41.41319 41.45219 41.53353 191.54661 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 S O O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.990290 -0.220175 -0.569000 -0.506673 -0.505198 -0.286653 -0.036581 -0.345542 0.228295 0.175525 0.441768 -0.687704 -0.767259 -0.325620 -0.364657 -0.082171 -0.226424 -0.207125 0.280982 0.260521 0.233127 0.225635 0.239172 0.257710 0.244903 0.313123 0.294772 0.281893 0.282259 0.380807 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 S O O O O N N C C C C C C C C C C C 0.990290 -0.220175 -0.188193 -0.506673 -0.505198 -0.286653 -0.036581 -0.064560 0.228295 0.175525 0.441768 0.031579 -0.025474 -0.012497 -0.069885 -0.082171 0.055469 0.075134 0.00000 3.36264118e+00 8.27457029e-01 5.53074283e-01 2.91929348e+02 8.08305869e-01 1.64245115e+02 2.23826409e+00 -2.46675393e+00 9.99711175e+01 -6.2832 -5.0875 -0.0012 0.0012 0.0018 6.9760 24.5859 36.8942 58.9112 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5051 36.8785 58.8982 75.3104 84.5305 115.3859 152.4281 153.1307 168.4351 175.7631 187.8332 207.0299 222.3537 252.4617 270.4024 296.4177 298.4683 324.2371 349.4372 366.8607 390.4478 404.9056 417.9443 464.3110 521.1393 551.9057 556.7945 572.8770 606.1095 617.2041 675.6424 699.7949 736.7285 768.5675 807.6019 832.7657 850.9185 863.5307 893.2650 965.1627 984.0902 987.7874 992.1358 995.4835 1001.3361 1033.8483 1039.8366 1045.5173 1058.5641 1080.8914 1082.4481 1125.0428 1157.5372 1185.2080 1195.0200 1250.9304 1298.5209 1304.1056 1363.1013 1389.1577 1394.6834 1404.6392 1416.0981 1452.3216 1457.6194 1474.8815 1479.9399 1481.8127 1575.1164 1591.5644 1595.1002 1642.7622 2981.8618 2994.3803 2997.2941 3057.1815 3099.7782 3104.6753 3111.7869 3163.0106 3163.7268 3191.9869 3198.8800 3479.8441 7.0496 5.0388 3.6603 4.9748 6.3815 4.4350 5.4574 1.2783 1.4595 5.2610 4.7935 1.7055 1.3421 4.5064 3.4398 6.1763 4.9613 9.6533 7.4131 6.6766 5.8711 6.0713 3.0684 8.0579 4.1733 6.2901 6.2591 4.1029 4.3764 7.1208 6.7761 6.0772 3.7945 5.1903 2.6729 12.8433 1.2547 1.5145 3.5206 17.2924 3.6651 1.4465 1.6866 1.5900 1.3405 2.1894 3.4438 1.2773 2.0051 1.8214 2.9129 1.2951 2.7195 1.1914 1.6163 1.5241 1.2974 3.8677 2.6658 6.8838 1.2441 1.5872 3.3730 1.1248 1.0475 1.1082 1.2127 1.8628 6.1238 7.5074 5.8902 11.6311 1.0382 1.0813 1.0346 1.0967 1.1015 1.1010 1.0985 1.0912 1.0912 1.0956 1.0947 1.0661 0.0025 0.0040 0.0075 0.0166 0.0269 0.0348 0.0747 0.0177 0.0244 0.0958 0.0996 0.0431 0.0391 0.1692 0.1482 0.3197 0.2604 0.5979 0.5333 0.5294 0.5273 0.5865 0.3158 1.0235 0.6678 1.1288 1.1433 0.7933 0.9473 1.5982 1.8225 1.7535 1.2135 1.8064 1.0271 5.2477 0.5353 0.6654 1.6551 9.4909 2.0913 0.8316 0.9781 0.9283 0.7919 1.3788 2.1939 0.8226 1.3238 1.2538 2.0109 0.9658 2.1469 0.9860 1.3600 1.4052 1.2889 3.8755 2.9183 7.8267 1.4258 1.8451 3.9852 1.3978 1.3113 1.4203 1.5649 2.4099 8.9515 11.2043 8.8298 18.4935 5.4390 5.7123 5.4760 6.0394 6.2359 6.2526 6.2674 6.4324 6.4353 6.5767 6.5999 7.6059 1.7962 0.5758 0.9505 2.7303 0.3761 0.0392 12.4386 3.1585 46.2238 3.7885 2.0717 0.0525 0.7596 7.4239 47.7705 9.5913 23.3544 21.0448 6.7182 53.4820 3.3307 4.4662 0.2604 24.5905 46.7507 53.5419 96.6774 62.8123 2.3934 0.5143 17.2426 28.2988 0.2168 9.0649 0.8853 97.4357 2.7362 73.5268 22.7839 86.7156 5.9806 5.2030 4.0165 10.1753 0.5141 8.8868 33.8461 49.7144 109.6374 1.8710 13.0921 15.2913 17.1663 26.8147 12.4273 3.6828 12.9543 182.9180 104.8947 0.7398 9.0902 26.8970 19.2096 20.1310 22.4165 40.3807 21.8047 153.1036 6.1552 14.5829 195.1481 190.3066 18.4425 2.3213 26.8045 12.0021 22.8520 10.8380 7.7420 1.1334 4.6641 6.0425 0.0869 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