Gaussian 09 GINC-KIMIK2023 CBGUSER 000210693 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.37959999999975 0 1 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,10,11,9,6,12,7,8,13,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35SSS1NN2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s4;s6;s1s4s5;s5;s7;s7;s9;s2s3s4;s10;s11;s12;s12;s14s15;s16;s17;s19s20;s6;s6;s9;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11161.inp" -scrdir="/scratch/" chk=000210693.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210693 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 32 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 19 20 20 21 2 8 13 13 6 8 13 8 9 7 22 23 10 11 12 24 25 14 26 15 27 16 17 18 28 18 29 19 30 20 31 32 21 33 21 34 35 2.0894 1.8027 1.7577 1.6328 1.5023 1.4329 1.3723 1.2806 1.4655 1.5083 1.1183 1.1178 1.4029 1.4022 1.5117 1.1204 1.12 1.3972 1.0907 1.3977 1.0916 1.4058 1.4058 1.3988 1.0883 1.3985 1.0889 1.4012 1.0914 1.3952 1.0896 1.0884 1.3962 1.0895 1.4015 1.0894 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 6 6 8 8 4 4 4 7 7 22 6 6 10 1 1 4 5 5 5 12 12 24 7 7 14 7 7 15 9 9 16 2 2 3 10 10 18 11 11 18 12 12 19 12 12 20 14 14 15 16 16 21 17 17 21 19 19 20 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 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 21 21 21 8 13 8 13 13 9 7 22 23 22 23 23 10 11 11 4 5 5 12 24 25 24 25 25 14 26 26 15 27 27 16 17 17 3 4 4 18 28 28 18 29 29 19 30 30 20 31 31 15 32 32 21 33 33 21 34 34 20 35 35 94.7531 96.2649 118.3148 121.0812 120.5244 124.0837 110.833 109.1352 108.3208 111.1716 111.1924 106.0262 119.8661 120.2944 119.8362 112.8582 124.5334 122.6005 116.3557 106.8428 106.3827 110.1712 111.0125 105.4201 119.9946 119.9537 120.0511 119.9326 120.1921 119.8748 120.004 120.1617 119.7625 118.257 115.1888 126.5254 120.1294 119.8888 119.9818 120.1932 119.7682 120.0385 119.8784 120.3824 119.7109 120.004 120.0638 119.9309 119.9136 120.0502 120.0362 120.1396 119.6955 120.1649 120.1715 119.9568 119.8716 120.043 120.0846 119.8722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 1 1 8 8 8 13 13 13 6 6 13 13 6 6 8 8 9 9 8 8 8 4 4 22 22 23 23 6 6 11 11 6 6 10 10 5 5 24 24 25 25 7 7 26 26 7 7 27 27 9 9 17 17 9 9 16 16 10 10 28 28 11 11 29 29 12 12 30 30 12 12 31 31 16 16 33 33 17 17 34 34 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 2 8 8 13 13 6 6 6 6 6 6 8 8 8 8 13 13 13 13 8 8 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 4 5 3 4 7 22 23 7 22 23 1 5 1 5 2 3 2 3 1 4 12 24 25 10 11 10 11 10 11 14 26 14 26 15 27 15 27 16 17 16 17 16 17 18 28 18 28 18 29 18 29 19 30 19 30 20 31 20 31 15 32 15 32 14 32 14 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 -4.9897 6.2275 -172.768 -178.5346 3.29 -82.7494 154.495 39.4889 94.0242 -28.7315 -143.7376 171.3953 -9.587 -5.3969 173.6208 -175.9102 6.0899 0.7923 -177.2076 0.2125 -178.6887 0.1394 -123.3691 124.386 93.636 -87.0277 -144.7971 34.5392 -26.9119 152.4244 179.1212 -1.1526 -0.2181 179.5081 -179.2081 1.0549 0.1283 -179.6086 -77.2556 105.8344 44.513 -132.397 160.9077 -16.0022 0.1444 -179.8645 -179.5815 0.4096 0.0353 -179.8842 179.7731 -0.1464 -177.0402 1.0199 -0.1178 177.9423 177.2143 -3.1863 0.2969 179.8962 0.0194 179.991 -179.9717 -0.0001 -0.1095 179.9189 179.8098 -0.1619 -0.1596 179.8859 -178.2328 1.8127 -0.1992 179.7242 -179.7991 0.1243 0.2587 -179.8868 -179.787 0.0675 -0.0789 -179.9338 179.9976 0.1427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 13861 NPrTT= 68376 LenC2= 11917 LenP2D= 36477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.56D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00173 0.00510 0.00773 0.00994 0.01229 0.01502 0.01551 0.01629 0.02027 0.02043 0.02058 0.02077 0.02089 0.02096 0.02103 0.02105 0.02109 0.02110 0.02114 0.02116 0.02120 0.02126 0.02127 0.02146 0.02963 0.03351 0.04253 0.05839 0.06333 0.06820 0.07243 0.07873 0.09937 0.12061 0.13236 0.14572 0.15938 0.15967 0.15993 0.15999 0.16001 0.16001 0.16003 0.16008 0.16014 0.16036 0.18389 0.21566 0.22005 0.22019 0.22110 0.22236 0.22997 0.23549 0.23650 0.24366 0.24632 0.25002 0.25416 0.25646 0.26485 0.27172 0.30476 0.31505 0.31600 0.31747 0.31813 0.32201 0.32363 0.33348 0.34008 0.34725 0.34810 0.34875 0.34879 0.34882 0.34919 0.34960 0.35007 0.35084 0.35242 0.38788 0.41383 0.41658 0.41696 0.41781 0.44785 0.44994 0.45216 0.45480 0.45649 0.45911 0.46116 0.46158 0.46632 0.48690 0.56065 0.74404 RFO step: Lambda=-3.52350347D-08. 1 2 0.00048714 0.00000017 0.00000011 0.00000005 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 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 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 4.46090 3.51895 3.38435 3.23072 2.84283 2.70576 2.60564 2.44175 2.79527 2.87807 2.08824 2.08127 2.67889 2.68230 2.89386 2.08920 2.10023 2.67096 2.07044 2.66872 2.07177 2.68221 2.67892 2.67218 2.07088 2.67361 2.07056 2.66687 2.07146 2.67077 2.07351 2.07089 2.67449 2.07073 2.67096 2.07064 2.07059 1.57720 1.62158 2.03965 2.09416 2.14879 2.12182 1.96968 1.83758 1.85244 1.94335 1.93749 1.91870 2.10049 2.10319 2.07933 2.01124 2.17460 2.09733 2.00197 1.85383 1.91765 1.91218 1.90252 1.87105 2.10307 2.07903 2.10105 2.10084 2.08546 2.09688 2.11012 2.09388 2.07845 1.99407 2.05182 2.23718 2.09582 2.09228 2.09508 2.09796 2.09098 2.09423 2.10013 2.08733 2.09564 2.10458 2.08837 2.09022 2.08932 2.09735 2.09651 2.09970 2.08925 2.09423 2.09505 2.09196 2.09615 2.08844 2.09751 2.09721 -0.10201 0.15143 -2.99690 -3.10917 0.04766 -1.40920 2.75085 0.71665 1.76776 -0.35538 -2.38958 3.01158 -0.12360 -0.16658 2.98143 -3.11916 0.04011 0.06010 -3.06382 0.03672 -3.11192 -1.10116 3.06720 1.04897 1.83306 -1.32902 -2.38791 0.73319 -0.24406 2.87704 3.12385 -0.02713 0.00246 3.13467 -3.12850 0.01038 -0.00715 3.13173 -0.69640 2.48654 1.38612 -1.71413 -2.85462 0.32832 0.00299 -3.13583 -3.12910 0.01526 0.00640 3.14085 -3.13246 0.00199 -3.09912 0.05653 0.00149 -3.12605 3.09529 -0.05200 -0.00570 3.13019 -0.00379 -3.14073 3.13503 -0.00191 -0.00089 3.13606 -3.13532 0.00162 0.00360 -3.13399 3.13107 -0.00652 0.00484 3.13812 -3.13105 0.00223 -0.00449 -3.14003 3.13308 -0.00246 0.00029 3.13584 -3.13297 0.00257 -0.00002 0.00002 -0.00003 0.00006 0.00002 -0.00001 0.00002 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 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 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00000 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 0.00000 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 -0.00003 -0.00004 -0.00010 -0.00002 0.00004 -0.00005 0.00000 0.00004 0.00007 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00001 -0.00037 -0.00037 -0.00056 -0.00055 -0.00049 -0.00048 0.00010 0.00009 -0.00004 -0.00004 0.00009 0.00005 0.00003 0.00000 -0.00015 0.00004 -0.00015 0.00003 0.00007 0.00007 0.00008 0.00008 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 0.00000 -0.00001 0.00008 0.00008 -0.00011 -0.00010 0.00007 -0.00001 0.00007 -0.00001 0.00007 -0.00004 0.00007 -0.00004 -0.00015 -0.00004 -0.00006 0.00005 4.46084 3.51888 3.38419 3.23083 2.84292 2.70573 2.60566 2.44181 2.79543 2.87807 2.08824 2.08126 2.67893 2.68230 2.89382 2.08917 2.10022 2.67096 2.07043 2.66874 2.07177 2.68223 2.67889 2.67220 2.07089 2.67360 2.07057 2.66686 2.07148 2.67080 2.07351 2.07090 2.67452 2.07074 2.67093 2.07064 2.07059 1.57728 1.62156 2.03979 2.09402 2.14881 2.12178 1.96989 1.83744 1.85236 1.94331 1.93749 1.91874 2.10047 2.10324 2.07930 2.01122 2.17466 2.09729 2.00192 1.85370 1.91770 1.91219 1.90261 1.87106 2.10309 2.07897 2.10109 2.10085 2.08545 2.09688 2.10999 2.09401 2.07846 1.99406 2.05188 2.23713 2.09582 2.09228 2.09508 2.09796 2.09097 2.09422 2.10013 2.08731 2.09565 2.10457 2.08835 2.09025 2.08932 2.09735 2.09651 2.09969 2.08927 2.09423 2.09506 2.09197 2.09613 2.08845 2.09753 2.09719 -0.10161 0.15077 -2.99727 -3.10923 0.04756 -1.40886 2.75121 0.71706 1.76791 -0.35520 -2.38935 3.01221 -0.12324 -0.16576 2.98197 -3.11937 0.03986 0.05969 -3.06427 0.03661 -3.11172 -1.10160 3.06686 1.04867 1.83251 -1.32969 -2.38853 0.73246 -0.24466 2.87633 3.12368 -0.02716 0.00241 3.13476 -3.12843 0.01050 -0.00719 3.13174 -0.69677 2.48618 1.38556 -1.71468 -2.85511 0.32784 0.00309 -3.13574 -3.12914 0.01522 0.00649 3.14090 -3.13242 0.00199 -3.09927 0.05657 0.00134 -3.12602 3.09536 -0.05193 -0.00563 3.13027 -0.00384 -3.14078 3.13498 -0.00195 -0.00093 3.13601 -3.13533 0.00161 0.00368 -3.13391 3.13096 -0.00662 0.00491 3.13811 -3.13098 0.00222 -0.00442 -3.14007 3.13315 -0.00250 0.00015 3.13580 -3.13304 0.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.002799 0.000487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.676321e-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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 19 20 20 21 2 8 13 13 6 8 13 8 9 7 22 23 10 11 12 24 25 14 26 15 27 16 17 18 28 18 29 19 30 20 31 32 21 33 21 34 35 2.3606 1.8621 1.7909 1.7096 1.5044 1.4318 1.3788 1.2921 1.4792 1.523 1.1051 1.1014 1.4176 1.4194 1.5314 1.1056 1.1114 1.4134 1.0956 1.4122 1.0963 1.4194 1.4176 1.4141 1.0959 1.4148 1.0957 1.4112 1.0962 1.4133 1.0973 1.0959 1.4153 1.0958 1.4134 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 6 6 8 8 4 4 4 7 7 22 6 6 10 1 1 4 5 5 5 12 12 24 7 7 14 7 7 15 9 9 16 2 2 3 10 10 18 11 11 18 12 12 19 12 12 20 14 14 15 16 16 21 17 17 21 19 19 20 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 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 21 21 21 8 13 8 13 13 9 7 22 23 22 23 23 10 11 11 4 5 5 12 24 25 24 25 25 14 26 26 15 27 27 16 17 17 3 4 4 18 28 28 18 29 29 19 30 30 20 31 31 15 32 32 21 33 33 21 34 34 20 35 35 90.3668 92.91 116.8635 119.9868 123.1166 121.5716 112.8544 105.2856 106.137 111.3457 111.0102 109.9333 120.3494 120.5037 119.1366 115.2357 124.5952 120.168 114.7044 106.2166 109.873 109.5597 109.0064 107.2033 120.4972 119.1195 120.3811 120.3695 119.4882 120.1421 120.9012 119.9707 119.0865 114.2516 117.5604 128.1812 120.0817 119.8788 120.0393 120.2041 119.8043 119.9903 120.3283 119.5953 120.0715 120.5837 119.6547 119.7608 119.7094 120.1691 120.121 120.3041 119.7051 119.9905 120.0374 119.8605 120.1004 119.659 120.1787 120.1614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 2 2 1 1 8 8 8 13 13 13 6 6 13 13 6 6 8 8 9 9 8 8 8 4 4 22 22 23 23 6 6 11 11 6 6 10 10 5 5 24 24 25 25 7 7 26 26 7 7 27 27 9 9 17 17 9 9 16 16 10 10 28 28 11 11 29 29 12 12 30 30 12 12 31 31 16 16 33 33 17 17 34 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 2 8 8 13 13 6 6 6 6 6 6 8 8 8 8 13 13 13 13 8 8 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 4 5 3 4 7 22 23 7 22 23 1 5 1 5 2 3 2 3 1 4 12 24 25 10 11 10 11 10 11 14 26 14 26 15 27 15 27 16 17 16 17 16 17 18 28 18 28 18 29 18 29 19 30 19 30 20 31 20 31 15 32 15 32 14 32 14 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 -5.8445 8.6766 -171.7098 -178.1422 2.7309 -80.741 157.6124 41.061 101.2849 -20.3617 -136.9131 172.5506 -7.0815 -9.5445 170.8234 -178.7147 2.2981 3.4432 -175.544 2.1041 -178.3001 -63.0921 175.7375 60.1016 105.0266 -76.1474 -136.8173 42.0087 -13.9839 164.8421 178.9831 -1.5545 0.1412 179.6035 -179.2496 0.5947 -0.4095 179.4348 -39.9007 142.4684 79.4188 -98.2122 -163.5578 18.8112 0.1712 -179.67 -179.2844 0.8745 0.3666 179.9573 -179.4767 0.114 -177.5663 3.2389 0.0853 -179.1095 177.3471 -2.9794 -0.3268 179.3467 -0.217 -179.9505 179.6239 -0.1096 -0.0507 179.6829 -179.6407 0.0929 0.2061 -179.5644 179.3971 -0.3734 0.2772 179.8012 -179.396 0.128 -0.2574 -179.9107 179.5124 -0.141 0.0167 179.6702 -179.5061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.37959999999975 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,10,11,9,6,12,7,8,13,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35SSS1NN2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s4;s6;s1s4s5;s5;s7;s7;s9;s2s3s4;s10;s11;s12;s12;s14s15;s16;s17;s19s20;s6;s6;s9;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.089414 0.000000 4.468192 2.910824 0.000000 2.703642 2.650657 2.686331 0.000000 2.739827 4.135952 5.061802 2.381256 0.000000 4.117146 4.080971 3.122817 1.502289 2.852875 0.000000 4.731587 4.801152 3.828828 2.478580 3.429130 1.508251 0.000000 1.802663 2.870444 3.989607 1.432927 1.280561 2.520366 3.243303 0.000000 3.135478 4.988067 6.399619 3.757509 1.465457 4.311336 4.748875 2.427080 0.000000 5.094037 5.660616 5.161152 3.343926 3.304341 2.519952 1.402866 3.571473 4.338221 0.000000 5.481682 5.117965 3.657618 3.289757 4.695483 2.524767 1.402153 4.274195 6.004893 2.427210 0.000000 2.596879 4.670003 6.708327 4.299223 2.529807 5.240063 5.701165 2.869319 1.511738 5.438079 6.801408 0.000000 2.873454 1.757708 1.632772 1.372310 3.612157 2.503742 3.338829 2.435986 4.860063 4.426112 3.657589 5.081255 0.000000 6.094599 6.643049 6.104516 4.566577 4.509780 3.804798 2.424878 4.765258 5.345858 1.397217 2.798973 6.355079 5.496372 0.000000 6.420224 6.187203 4.902292 4.526509 5.606576 3.807835 2.423924 5.310298 6.765077 2.797544 1.397703 7.551099 4.899459 2.421447 0.000000 2.632609 4.638534 6.865085 4.650533 3.272776 5.678108 5.859624 3.324376 2.527274 5.565614 6.767561 1.405807 5.256799 6.252538 7.339181 0.000000 3.176038 5.090945 7.317262 5.094898 3.507392 6.123029 6.814402 3.739957 2.529265 6.671065 7.927022 1.405794 5.723269 7.677489 8.787478 2.431999 0.000000 6.693110 6.875520 5.998826 5.052206 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-737.0608 -205.9808 -146.9064 -173.8208 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 0 316.37959999999975 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,10,11,9,6,12,7,8,13,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35SSS1NN2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s4;s6;s1s4s5;s5;s7;s7;s9;s2s3s4;s10;s11;s12;s12;s14s15;s16;s17;s19s20;s6;s6;s9;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360609 0.000000 4.707582 2.940314 0.000000 2.791275 2.719138 2.781791 0.000000 2.805249 4.299940 5.135654 2.362026 0.000000 4.190850 4.136760 3.188233 1.504363 2.774207 0.000000 4.842952 4.965906 4.000510 2.522380 3.324892 1.523011 0.000000 1.862148 3.016014 4.100325 1.431826 1.292117 2.501972 3.247725 0.000000 3.136137 5.169604 6.489941 3.741896 1.479192 4.247791 4.655375 2.420524 0.000000 5.383102 6.016783 5.388301 3.502883 3.330972 2.551660 1.417606 3.740861 4.374010 0.000000 5.468253 5.158845 3.836953 3.256048 4.526927 2.555171 1.419410 4.180226 5.830443 2.446171 0.000000 3.210562 5.445975 7.093559 4.436952 2.535052 5.093512 5.168259 3.094696 1.531363 4.810896 6.117092 0.000000 3.034653 1.790921 1.709624 1.378844 3.628106 2.497553 3.436327 2.471558 4.886971 4.639057 3.693747 5.441319 0.000000 6.387546 7.038593 6.377917 4.724238 4.524146 3.853203 2.457854 4.924612 5.365545 1.413413 2.826097 5.495389 5.740509 0.000000 6.454655 6.316585 5.132631 4.540899 5.461595 3.853769 2.456823 5.262196 6.603300 2.823701 1.412225 6.664388 5.004200 2.446278 0.000000 3.757151 5.708718 7.070294 4.538144 3.010607 5.021765 4.684586 3.458768 2.567521 4.201495 5.437042 1.419362 5.536086 4.577680 5.727941 0.000000 3.670943 6.019821 8.072957 5.538488 3.754746 6.371181 6.533277 4.140283 2.554153 6.224462 7.421514 1.417622 6.375065 6.861508 7.958665 2.445514 0.000000 6.867697 7.170665 6.274405 5.150024 5.464578 4.364533 2.841621 5.579127 6.406952 2.449669 2.450801 6.391063 5.894479 1.414058 1.414812 5.341896 7.706358 0.000000 4.586708 6.481761 8.022220 5.688959 4.388417 6.243633 5.749270 4.670221 3.863402 5.260924 6.269298 2.455429 6.526604 5.344497 6.334427 1.411249 2.821202 5.897316 0.000000 4.522673 6.763371 8.923545 6.519663 4.932644 7.376542 7.337591 5.200087 3.858082 6.985766 8.054601 2.458837 7.257119 7.396814 8.408500 2.826809 1.413309 8.103197 2.445497 0.000000 4.926205 6.976334 8.903402 6.587345 5.191312 7.324959 7.004408 5.423425 4.372704 6.580279 7.551171 2.842101 7.327129 6.743734 7.688764 2.451588 2.448471 7.305827 1.415280 1.413409 0.000000 4.870173 4.294749 2.587715 2.088243 3.781661 1.105050 2.183095 3.354454 5.255013 3.371907 2.772051 6.145577 2.519912 4.562679 4.138346 6.096218 7.381718 4.871676 7.286224 8.395340 8.356645 0.000000 4.423225 4.748056 4.068323 2.096924 2.418227 1.101360 2.176086 2.598476 3.795053 2.655460 3.455566 4.889077 3.261774 4.060243 4.622095 5.010194 6.167177 4.866041 6.343545 7.295374 7.374039 1.806650 0.000000 4.227254 6.168386 7.201495 4.437359 2.079341 4.614663 4.918911 3.277675 1.105557 4.364803 6.197159 2.168163 5.692186 5.291679 6.878572 3.003606 3.125584 6.493020 4.277679 4.366262 4.833801 5.626764 3.965030 0.000000 3.051572 5.108208 6.696464 4.095078 2.130937 4.789822 5.454687 2.752434 1.111394 5.335738 6.621069 2.165370 5.072254 6.410568 7.510641 3.452310 2.633831 7.422627 4.612645 4.040690 4.851430 5.686482 4.296793 1.784451 0.000000 5.311699 6.238336 5.855095 3.639569 2.837478 2.743824 2.172937 3.589383 3.721531 1.095628 3.435991 4.369483 4.934477 2.182778 3.919276 3.998631 5.776871 3.444706 5.201329 6.668106 6.429693 3.659603 2.399992 3.510023 4.671368 0.000000 5.479645 4.696885 2.992266 3.219981 4.982129 2.755514 2.179148 4.378419 6.351816 3.438878 1.096335 6.676445 3.235611 3.922408 2.179736 6.103949 7.909241 3.444621 6.917368 8.556574 8.117626 2.620829 3.802821 6.838313 7.016938 4.339379 0.000000 7.025177 7.921597 7.418369 5.581905 4.975595 4.727925 3.448475 5.584340 5.574745 2.177586 3.921942 5.632828 6.688901 1.095863 3.440557 4.685544 6.951306 2.179893 5.362398 7.425208 6.735843 5.493839 4.745457 5.316571 6.658599 2.513495 5.018238 0.000000 7.133735 6.754488 5.437544 5.305160 6.434049 4.729297 3.447472 6.107491 7.576874 3.919388 2.175576 7.549283 5.539735 3.439949 1.095695 6.558931 8.787403 2.179906 7.021237 9.140527 8.343066 4.860807 5.585205 7.911450 8.459223 5.014960 2.507351 4.347259 0.000000 3.985909 5.627603 6.532447 4.041494 2.725552 4.260457 3.720468 3.220259 2.771490 3.141840 4.484269 2.180130 5.129586 3.488753 4.729289 1.096171 3.438957 4.292193 2.177964 3.922932 3.444534 5.336902 4.298095 3.075318 3.808803 3.043382 5.247043 3.663346 5.615720 0.000000 3.845019 6.181236 8.349688 5.855460 4.049188 6.746001 7.122344 4.427646 2.751551 6.882798 8.092887 2.180104 6.642434 7.656014 8.755447 3.440675 1.097256 8.560005 3.918422 2.177372 3.440944 7.701699 6.440890 3.284883 2.380767 6.337860 8.516827 7.764212 9.609985 4.346553 0.000000 7.787323 8.127937 7.258816 6.214320 6.437496 5.460381 3.937489 6.587050 7.270125 3.443425 3.443641 7.115835 6.921660 2.181290 2.181454 5.950999 8.377033 1.095870 6.307542 8.635417 7.706279 5.946293 5.941306 7.308843 8.318853 4.352005 4.349844 2.513375 2.512438 4.951926 9.290554 0.000000 5.310637 6.960095 8.258448 6.101805 5.051167 6.524800 5.791254 5.277931 4.739470 5.256204 6.114482 3.445704 6.895307 5.062542 5.943631 2.173704 3.916962 5.427942 1.095785 3.439338 2.180404 7.532756 6.732369 5.089036 5.578154 5.372145 6.806559 5.043036 6.531489 2.503530 5.014162 5.677258 0.000000 5.210784 7.419924 9.763558 7.432304 5.874803 8.365321 8.394662 6.093879 4.730117 8.072273 9.101092 3.448912 8.088438 8.491293 9.469566 3.922524 2.177188 9.184439 3.440330 1.095734 2.179857 9.361213 8.268930 5.219433 4.722249 7.732393 9.560415 8.503768 10.175396 5.018626 2.503521 9.698592 4.347489 0.000000 5.826235 7.763970 9.731737 7.538216 6.258550 8.284499 7.872332 6.431192 5.468362 7.441372 8.298436 3.937806 8.200806 7.461387 8.311017 3.444211 3.442227 7.905792 2.182360 2.180490 1.095708 9.299719 8.392009 5.906155 5.926046 7.363972 8.854155 7.412279 8.874204 4.349278 4.346491 8.188841 2.513827 2.513465 0.000000 0.2966215 0.1977499 0.1383553 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= 249 249 249 249 249 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 68376 LenC2= 11948 LenP2D= 36676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.87D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1920.17236329668 -1919.54235964364 0.630003653043 -1920.38596700111 -0.843607357470 -1920.47142017423 -0.085453173118 -1920.51484951325 -0.043429339016 -1920.52162053551 -0.006771022260 -1920.52245071098 -0.000830175472 -1920.52257506538 -0.000124354406 -1920.52260965831 -0.000034592927 -1920.52261128659 -0.000001628277 -1920.52286385601 -0.000252569425 -1920.52286427491 -0.000000418901 -1920.52286397946 0.000000295456 -1920.52286471550 -0.000000736039 -1920.52286472684 -0.000000011345 -1920.52286472950 -0.000000002657 -1920.52286472965 -0.000000000154 -1920.52286472970 -0.000000000052 -1920.52286472964 0.000000000060 -1920.52286473 19 1.914929247737e+03 -8.582744003188e+03 2.718959144815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72139697e+00 2.93863466e-01 8.29717489e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.052641366 0.007289241 -0.002263872 0.041785791 -0.005061703 -0.054841776 0.050703644 -0.005003143 -0.010775199 -0.012660541 -0.002253642 0.015020031 0.007398625 0.000148010 0.013627968 0.001671501 -0.015644080 0.006773952 -0.001751890 -0.009889619 -0.001012984 0.014388613 -0.005141212 0.012968983 -0.001967832 -0.003198023 0.014746752 -0.006544214 -0.002915332 0.005076627 0.007837660 -0.001128964 -0.006082825 -0.006122904 -0.003994334 0.017893473 -0.011282800 -0.000890766 0.011414541 -0.006077881 0.004199317 0.006462735 0.007481769 0.005589918 -0.004063721 -0.009477251 0.011863064 0.006110940 -0.002686784 -0.004425502 0.003545890 0.001400156 0.009898002 0.003726836 -0.000343421 0.012310759 -0.000950521 -0.005560380 -0.009679835 -0.004575934 -0.005030139 0.000849700 -0.009153609 -0.009150364 0.005446135 -0.006281550 -0.001684798 0.006760267 -0.009137012 0.001147464 -0.004832156 -0.004813763 0.000650734 0.006236747 -0.004167846 -0.001601161 -0.002867474 0.000094710 0.000792060 -0.002183314 -0.001336124 -0.002956753 0.002076326 0.003874846 0.003692930 0.002559783 -0.001359493 0.001839229 0.001509709 0.001619937 0.000879241 -0.003521244 0.002490273 0.000955280 0.004809286 0.001953921 -0.000359105 0.003466523 -0.001594071 -0.002175932 -0.003162423 -0.001668712 -0.002549178 0.000779978 -0.003323405 0.054841776 0.011703457 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1920.56452722884 -1920.56481771762 -0.000290488776 -1920.56481284979 0.000004867826 -1920.56481919873 -0.000006348932 -1920.56494567319 -0.000126474468 -1920.56494491591 0.000000757285 -1920.56494526447 -0.000000348567 -1920.56494601757 -0.000000753091 -1920.56494625903 -0.000000241464 -1920.56494626355 -0.000000004519 -1920.56494626371 -0.000000000165 -1920.56494626381 -0.000000000101 -1920.56494626386 -0.000000000044 -1920.56494626 13 1.913585134054e+03 -8.480500478742e+03 2.668480721367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 -88.143770 -88.130965 -88.073713 -14.093136 -14.015516 -10.025799 -10.023823 -9.954740 -9.948354 -9.927192 -9.925045 -9.914836 -9.913889 -9.913720 -9.913183 -9.912983 -9.912636 -9.912207 -9.911732 -9.910522 -9.910444 -7.743017 -7.730012 -7.675002 -5.767161 -5.761774 -5.753378 -5.751876 -5.749602 -5.738842 -5.698608 -5.690094 -5.687310 -0.943911 -0.865103 -0.787964 -0.784494 -0.766666 -0.731906 -0.704293 -0.700567 -0.681165 -0.680369 -0.649479 -0.641126 -0.639284 -0.582514 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6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74120 1.22711 0.98067 1.00577 1.10756 0.90341 1.79082 1.80943 1.79053 0.21288 0.20967 0.21239 0.58179 0.83336 0.59159 0.59626 0.92180 0.40207 0.74122 1.22707 0.98100 1.00536 1.11919 0.88998 1.78561 1.80870 1.79625 0.21386 0.20943 0.21100 0.51447 0.82837 0.67140 0.40903 0.85635 0.52412 0.74108 1.22731 0.97820 1.00843 1.07888 0.88554 1.78818 1.80103 1.80557 0.21343 0.21141 0.21041 0.55794 0.71729 0.78093 0.25658 0.79277 0.83717 1.15925 0.83100 0.83115 0.67273 0.96091 1.11091 0.99271 -0.04048 0.36287 0.06795 1.15966 0.83043 0.87045 0.75808 0.95045 0.93653 1.05358 0.00495 0.29725 0.15960 1.17431 0.81407 0.73287 0.74390 0.95553 0.90348 0.78505 0.25706 0.10750 0.12736 1.17440 0.81402 0.75698 0.37139 0.85988 0.88099 0.84299 -0.05400 -0.17680 0.01110 1.17450 0.81417 0.77040 0.45175 0.83823 0.81689 0.87126 0.01667 0.23138 0.09041 1.17428 0.81417 0.72922 0.71376 0.77723 0.92476 0.95244 0.10663 0.17728 0.23716 1.17441 0.81402 0.75535 0.55294 0.84834 0.93120 0.82793 0.18909 0.09173 0.20590 1.17440 0.81403 0.75369 0.56587 0.85761 0.91977 0.83201 0.21136 0.02742 0.21540 1.17442 0.81401 0.75689 0.38745 0.85811 0.90417 0.81252 0.00870 -0.19140 0.06722 1.17454 0.81413 0.77683 0.65436 0.92855 0.76964 0.83704 0.08630 0.27847 0.23798 1.17441 0.81415 0.75494 0.52449 0.85504 0.91599 0.83444 0.18109 -0.00880 0.19067 1.17442 0.81414 0.75605 0.52393 0.85090 0.92510 0.82807 0.14600 0.04991 0.15851 1.17439 0.81401 0.75273 0.55630 0.88227 0.90575 0.82382 0.18316 0.03413 0.20733 1.17440 0.81406 0.75221 0.55784 0.85858 0.93346 0.81704 0.12997 0.20813 0.17068 1.17443 0.81417 0.75640 0.53523 0.83952 0.93891 0.82080 0.09187 0.13988 0.12538 1.17442 0.81413 0.75626 0.52533 0.85597 0.93667 0.80960 0.05895 0.15289 0.13687 1.17442 0.81416 0.75640 0.51946 0.87181 0.91184 0.81914 0.17763 -0.02487 0.19455 1.17443 0.81417 0.75620 0.53716 0.86323 0.91760 0.81922 0.12359 0.04393 0.19017 0.50404 0.23449 0.50781 0.23459 0.51273 0.23974 0.50889 0.26111 0.51400 0.23375 0.51255 0.23206 0.51583 0.25507 0.51564 0.25547 0.51377 0.22519 0.51577 0.25180 0.51572 0.25353 0.51566 0.25429 0.51580 0.25556 0.51562 0.25388 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 S S S N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.081679 0.207586 0.107849 0.050989 -0.020995 -0.601127 0.519048 -0.075656 -0.606946 -0.390926 -0.371574 0.407900 -0.557857 -0.236426 -0.227021 -0.333879 -0.416372 -0.236594 -0.221089 -0.214537 -0.239690 0.261466 0.257601 0.247529 0.230001 0.252244 0.255392 0.229104 0.228894 0.261038 0.232429 0.230749 0.230058 0.228639 0.230497 0.00000 -1.23011762e+00 4.41919085e-01 6.71942541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1266 1.1232 1.7079 3.7356 -146.3162 -135.1709 -146.5351 6.9750 7.1760 -2.7650 -3.6421 7.5032 -3.8611 6.9750 7.1760 -2.7650 -173.8330 117.8139 211.6459 -50.8487 36.6591 50.5917 -63.9413 25.1611 76.4141 -11.9214 -6145.3821 -2631.3559 -2273.0931 165.0175 98.8815 125.6219 -703.0906 -160.6261 -716.8988 -1428.5644 -1408.0271 -834.9747 -337.1479 -28.2011 -13.5658 0 -1920.5649463 6.478E-9 1.561E-5 -2.7078162,5.5784303,-2.8706141,5.1857717,5.3351957,-2.0557366 C01 [X(C16H14N2S3)] -1.2301176 0.4419191 0.6719425 @ 0.000032072 -0.000009307 -0.000025099 -0.000010478 0.000010747 0.000027553 0.000060971 0.000012790 0.000004769 -0.000044265 -0.000036638 0.000013955 0.000028831 0.000024092 0.000020517 0.000017946 0.000014655 0.000020281 0.000022731 -0.000018621 -0.000002766 0.000014317 0.000008924 -0.000009577 -0.000040884 0.000000720 -0.000001173 -0.000020554 0.000013715 0.000006430 0.000003930 0.000007927 0.000001317 -0.000011286 -0.000036863 -0.000008768 -0.000053123 -0.000006429 -0.000045349 -0.000003558 -0.000006512 0.000005927 -0.000004478 0.000007849 0.000002339 -0.000007134 0.000006605 0.000010798 0.000012698 -0.000003682 0.000005051 -0.000000349 0.000004982 0.000000823 0.000011217 0.000003474 0.000009524 -0.000007208 0.000012240 0.000000385 -0.000005661 -0.000013052 -0.000011828 -0.000001221 0.000007372 -0.000019003 -0.000001547 0.000004396 -0.000010638 0.000012714 -0.000002970 -0.000009639 0.000001624 0.000000619 0.000003383 0.000002961 -0.000005876 -0.000001861 -0.000001893 0.000003131 0.000003070 -0.000003257 0.000000170 0.000003800 -0.000002319 0.000004828 -0.000000956 0.000006622 -0.000002551 0.000003243 0.000003318 -0.000004749 0.000001732 -0.000004168 0.000004161 0.000001858 -0.000002914 0.000000287 0.000000954 -0.000001385 -0.000002767 -0.000001089 -0.000004269 -0.000003668 0.000000035 316.37959999999975 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,10,11,9,6,12,7,8,13,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35SSS1NN2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s4;s6;s1s4s5;s5;s7;s7;s9;s2s3s4;s10;s11;s12;s12;s14s15;s16;s17;s19s20;s6;s6;s9;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000210693 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14N2S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.37959999999975 0 1 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,10,11,9,6,12,7,8,13,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35SSS1NN2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s4;s6;s1s4s5;s5;s7;s7;s9;s2s3s4;s10;s11;s12;s12;s14s15;s16;s17;s19s20;s6;s6;s9;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18536.inp" -scrdir="/scratch/" chk=000210693-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 000210693 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 32 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000056 0.074773 0.028726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.069166e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1977.8696468115 262 596 262 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 316.37959999999975 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,10,11,9,6,12,7,8,13,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35SSS1NN2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s4;s6;s1s4s5;s5;s7;s7;s9;s2s3s4;s10;s11;s12;s12;s14s15;s16;s17;s19s20;s6;s6;s9;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360609 0.000000 4.707581 2.940314 0.000000 2.791275 2.719138 2.781791 0.000000 2.805249 4.299941 5.135655 2.362027 0.000000 4.190850 4.136761 3.188232 1.504363 2.774207 0.000000 4.842952 4.965906 4.000510 2.522380 3.324892 1.523011 0.000000 1.862148 3.016015 4.100324 1.431826 1.292118 2.501972 3.247725 0.000000 3.136138 5.169605 6.489941 3.741896 1.479191 4.247792 4.655375 2.420524 0.000000 5.383103 6.016783 5.388301 3.502882 3.330972 2.551660 1.417606 3.740861 4.374010 0.000000 5.468253 5.158846 3.836953 3.256048 4.526928 2.555171 1.419410 4.180226 5.830443 2.446171 0.000000 3.210563 5.445975 7.093559 4.436951 2.535052 5.093512 5.168259 3.094696 1.531364 4.810897 6.117092 0.000000 3.034653 1.790921 1.709623 1.378845 3.628107 2.497553 3.436327 2.471558 4.886971 4.639058 3.693748 5.441320 0.000000 6.387547 7.038593 6.377917 4.724237 4.524146 3.853204 2.457854 4.924611 5.365546 1.413413 2.826097 5.495389 5.740510 0.000000 6.454655 6.316586 5.132632 4.540899 5.461595 3.853769 2.456823 5.262196 6.603300 2.823701 1.412225 6.664387 5.004201 2.446278 0.000000 3.757152 5.708719 7.070293 4.538144 3.010607 5.021765 4.684586 3.458768 2.567521 4.201495 5.437042 1.419363 5.536087 4.577679 5.727941 0.000000 3.670943 6.019821 8.072957 5.538488 3.754746 6.371181 6.533277 4.140282 2.554153 6.224462 7.421514 1.417622 6.375065 6.861508 7.958665 2.445515 0.000000 6.867698 7.170665 6.274405 5.150024 5.464579 4.364533 2.841621 5.579126 6.406952 2.449669 2.450801 6.391063 5.894480 1.414058 1.414812 5.341895 7.706358 0.000000 4.586708 6.481762 8.022220 5.688959 4.388417 6.243633 5.749270 4.670221 3.863402 5.260924 6.269299 2.455429 6.526605 5.344497 6.334427 1.411249 2.821202 5.897316 0.000000 4.522674 6.763371 8.923544 6.519663 4.932644 7.376542 7.337591 5.200087 3.858082 6.985766 8.054601 2.458837 7.257120 7.396814 8.408499 2.826809 1.413309 8.103196 2.445496 0.000000 4.926204 6.976334 8.903401 6.587344 5.191312 7.324959 7.004408 5.423424 4.372704 6.580279 7.551170 2.842101 7.327129 6.743734 7.688763 2.451588 2.448471 7.305826 1.415280 1.413409 0.000000 4.870173 4.294750 2.587715 2.088243 3.781661 1.105050 2.183095 3.354454 5.255013 3.371907 2.772051 6.145577 2.519912 4.562679 4.138346 6.096218 7.381718 4.871676 7.286225 8.395340 8.356644 0.000000 4.423226 4.748057 4.068323 2.096924 2.418228 1.101360 2.176087 2.598477 3.795053 2.655460 3.455567 4.889077 3.261775 4.060244 4.622096 5.010194 6.167177 4.866042 6.343546 7.295374 7.374039 1.806650 0.000000 4.227255 6.168386 7.201494 4.437359 2.079341 4.614664 4.918911 3.277676 1.105557 4.364803 6.197160 2.168163 5.692187 5.291680 6.878573 3.003606 3.125584 6.493020 4.277679 4.366262 4.833801 5.626764 3.965030 0.000000 3.051573 5.108209 6.696463 4.095078 2.130937 4.789822 5.454687 2.752435 1.111394 5.335739 6.621069 2.165371 5.072255 6.410568 7.510642 3.452311 2.633832 7.422628 4.612645 4.040690 4.851430 5.686482 4.296792 1.784451 0.000000 5.311700 6.238336 5.855095 3.639568 2.837478 2.743825 2.172937 3.589382 3.721530 1.095628 3.435991 4.369483 4.934477 2.182778 3.919275 3.998631 5.776871 3.444707 5.201328 6.668106 6.429692 3.659603 2.399992 3.510023 4.671368 0.000000 5.479646 4.696885 2.992266 3.219982 4.982129 2.755514 2.179148 4.378419 6.351816 3.438878 1.096334 6.676445 3.235611 3.922408 2.179736 6.103948 7.909240 3.444620 6.917368 8.556573 8.117626 2.620829 3.802821 6.838313 7.016938 4.339379 0.000000 7.025178 7.921597 7.418369 5.581904 4.975595 4.727925 3.448474 5.584340 5.574745 2.177586 3.921942 5.632829 6.688901 1.095863 3.440556 4.685543 6.951306 2.179893 5.362398 7.425207 6.735842 5.493839 4.745457 5.316571 6.658599 2.513494 5.018237 0.000000 7.133735 6.754488 5.437545 5.305160 6.434051 4.729297 3.447472 6.107491 7.576875 3.919388 2.175577 7.549283 5.539736 3.439948 1.095696 6.558932 8.787403 2.179906 7.021238 9.140527 8.343066 4.860807 5.585206 7.911450 8.459224 5.014961 2.507351 4.347259 0.000000 3.985909 5.627603 6.532446 4.041494 2.725552 4.260457 3.720468 3.220259 2.771490 3.141840 4.484269 2.180130 5.129587 3.488754 4.729290 1.096170 3.438957 4.292193 2.177964 3.922931 3.444534 5.336902 4.298095 3.075318 3.808803 3.043381 5.247043 3.663346 5.615721 0.000000 3.845019 6.181236 8.349687 5.855459 4.049188 6.746001 7.122344 4.427646 2.751551 6.882797 8.092887 2.180104 6.642434 7.656014 8.755446 3.440675 1.097256 8.560004 3.918421 2.177372 3.440943 7.701699 6.440890 3.284883 2.380767 6.337859 8.516826 7.764212 9.609985 4.346552 0.000000 7.787323 8.127936 7.258816 6.214319 6.437496 5.460381 3.937489 6.587049 7.270125 3.443424 3.443641 7.115835 6.921660 2.181289 2.181453 5.950998 8.377032 1.095869 6.307542 8.635416 7.706278 5.946292 5.941306 7.308843 8.318853 4.352004 4.349843 2.513375 2.512438 4.951926 9.290553 0.000000 5.310638 6.960096 8.258448 6.101805 5.051168 6.524801 5.791255 5.277932 4.739471 5.256205 6.114482 3.445705 6.895308 5.062543 5.943632 2.173704 3.916962 5.427943 1.095786 3.439338 2.180403 7.532756 6.732370 5.089037 5.578155 5.372145 6.806559 5.043037 6.531489 2.503531 5.014162 5.677258 0.000000 5.210784 7.419924 9.763558 7.432304 5.874804 8.365322 8.394662 6.093879 4.730118 8.072273 9.101092 3.448912 8.088438 8.491293 9.469566 3.922524 2.177188 9.184440 3.440330 1.095734 2.179857 9.361213 8.268930 5.219433 4.722250 7.732392 9.560415 8.503768 10.175396 5.018626 2.503521 9.698592 4.347489 0.000000 5.826235 7.763969 9.731736 7.538216 6.258550 8.284499 7.872332 6.431191 5.468362 7.441372 8.298436 3.937805 8.200807 7.461387 8.311017 3.444210 3.442226 7.905792 2.182360 2.180489 1.095708 9.299719 8.392009 5.906155 5.926047 7.363971 8.854155 7.412279 8.874204 4.349277 4.346490 8.188841 2.513827 2.513464 0.000000 C16H14N2S3 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 0 316.37959999999975 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,10,11,9,6,12,7,8,13,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35SSS1NN2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s4;s6;s1s4s5;s5;s7;s7;s9;s2s3s4;s10;s11;s12;s12;s14s15;s16;s17;s19s20;s6;s6;s9;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2966214 0.1977499 0.1383553 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= 13861 NPrTT= 68376 LenC2= 11948 LenP2D= 36676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.87D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1920.23922642596 -1919.49505418868 0.744172237282 -1920.16655058837 -0.671496399697 -1920.49853072978 -0.331980141411 -1920.49396315408 0.004567575708 -1920.54797496449 -0.054011810417 -1920.56259727975 -0.014622315254 -1920.56464242888 -0.002045149130 -1920.56493962430 -0.000297195419 -1920.56499670506 -0.000057080766 -1920.56499948574 -0.000002780682 -1920.56493831018 0.000061175565 -1920.56493703702 0.000001273153 -1920.56493848655 -0.000001449527 -1920.56493935668 -0.000000870124 -1920.56493973955 -0.000000382871 -1920.56493976678 -0.000000027238 -1920.56493976814 -0.000000001355 -1920.56493976847 -0.000000000330 -1920.56493976858 -0.000000000115 -1920.56493976853 0.000000000049 -1920.56493977 21 1.913585339492e+03 -8.480500880600e+03 2.668480954528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845547. IVT= 228124 IEndB= 228124 NGot= 939524096 MDV= 345774142 LenX= 345774142 LenY= 345705057 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= 34453 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628001. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 1.62D+03 2.94D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.57D+03 9.34D+00. 105 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 9.79D+00 3.13D-01. 105 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.23D-02 9.87D-03. 90 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 3.03D-06 1.94D-04. 18 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.91D-10 1.47D-06. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.48D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 531 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.538 -15.934 238.067 -13.259 1.690 174.723 837.170 -26.199 488.283 -63.086 51.305 398.202 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3647.500S 2017-11-20T20:19:55.000+01:00 -88.14377 -88.13097 -88.07371 -14.09312 -14.01551 -10.02580 -10.02382 -9.95474 -9.94835 -9.92719 -9.92504 -9.91483 -9.91389 -9.91372 -9.91318 -9.91298 -9.91263 -9.91220 -9.91173 -9.91052 -9.91045 -7.74301 -7.73001 -7.67500 -5.76716 -5.76177 -5.75338 -5.75187 -5.74960 -5.73884 -5.69860 -5.69009 -5.68731 -0.94391 -0.86510 -0.78796 -0.78449 -0.76666 -0.73190 -0.70429 -0.70057 -0.68117 -0.68037 -0.64948 -0.64113 -0.63928 -0.58251 -0.55384 -0.55186 -0.54421 -0.53652 -0.49240 -0.47505 -0.46776 -0.44906 -0.43907 -0.43012 -0.41979 -0.41915 -0.40992 -0.40332 -0.39875 -0.38323 -0.38257 -0.37821 -0.37671 -0.36408 -0.35767 -0.34759 -0.33483 -0.32935 -0.32216 -0.31992 -0.31409 -0.31005 -0.30427 -0.30392 -0.26996 -0.23949 -0.23326 -0.23313 -0.23089 -0.22773 -0.22079 -0.21221 -0.20948 -0.13995 -0.09523 -0.05394 -0.04646 -0.04548 -0.04373 -0.03213 -0.01955 0.00627 0.04735 0.07674 0.08080 0.08541 0.09591 0.09974 0.10577 0.11159 0.12208 0.12621 0.13102 0.13737 0.13926 0.14499 0.14847 0.15076 0.15478 0.15839 0.17484 0.17591 0.18248 0.18820 0.21399 0.21797 0.22296 0.22632 0.24185 0.24862 0.25418 0.26482 0.26606 0.26810 0.27587 0.28110 0.28653 0.29639 0.30294 0.31068 0.31955 0.32466 0.33213 0.33559 0.33698 0.34203 0.34626 0.35512 0.35960 0.36169 0.36509 0.37096 0.37391 0.38065 0.38405 0.38620 0.39740 0.39953 0.40210 0.40599 0.41458 0.42042 0.42826 0.43021 0.43582 0.44216 0.44418 0.46762 0.47898 0.48263 0.48558 0.49396 0.49597 0.50645 0.51060 0.52267 0.52687 0.53232 0.54900 0.57388 0.58476 0.59457 0.60333 0.60849 0.61170 0.62540 0.63463 0.63840 0.64731 0.65255 0.66234 0.67043 0.68611 0.69274 0.70287 0.71488 0.73110 0.74398 0.75424 0.77611 0.78459 0.81661 0.83024 0.85743 0.87472 0.89295 0.90245 0.91080 0.91249 0.93120 0.94710 0.95893 0.97764 0.99524 1.00375 1.02959 1.03851 1.04727 1.06255 1.07060 1.09351 1.11260 1.13978 1.14783 1.18476 1.19212 1.23900 1.26594 1.28560 1.32078 1.33712 1.40397 1.44940 1.47089 1.49269 1.51875 5.05364 5.08069 5.08400 5.09578 5.12206 5.13089 5.16056 5.17349 5.20522 7.28668 7.36012 7.42661 22.29566 22.30484 22.38847 22.43002 22.52398 22.53103 22.54933 22.55132 22.59908 22.61005 22.64482 22.65674 22.67088 22.67569 22.77111 22.77450 31.44713 31.53429 191.50403 191.60650 191.67350 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 S S S N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.081785 0.207648 0.107901 0.050870 -0.021079 -0.600946 0.518968 -0.075522 -0.606900 -0.390853 -0.371585 0.407884 -0.558029 -0.236469 -0.226986 -0.333759 -0.416527 -0.236580 -0.221140 -0.214448 -0.239706 0.261414 0.257553 0.247522 0.229989 0.252221 0.255399 0.229116 0.228876 0.261004 0.232445 0.230734 0.230090 0.228601 0.230507 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 S S S N N C C C C C C C C C C C C C C C C 0.081785 0.207648 0.107901 0.050870 -0.021079 -0.081979 0.518968 -0.075522 -0.129389 -0.138631 -0.116186 0.407884 -0.558029 -0.007353 0.001890 -0.072756 -0.184081 -0.005846 0.008950 0.014154 -0.009199 0.00000 -1.12803513e+00 8.74930888e-01 3.50068687e-01 3.22538415e+02 -1.59341088e+01 2.38067144e+02 -1.32592882e+01 1.68967949e+00 1.74722910e+02 -8.0548 -6.0078 -3.7947 -0.0026 0.0004 0.0012 12.3722 21.9165 31.4199 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0260 21.8923 31.3176 36.9968 41.4260 58.0675 74.1388 98.9729 132.2294 172.6590 199.1384 208.4711 232.5755 272.6336 309.7310 324.8162 331.8952 343.9244 389.4971 400.5226 403.3232 433.2244 443.9816 477.4018 502.4605 506.5239 535.2709 564.4144 608.9114 614.7692 617.2215 645.5241 700.1240 705.2601 723.4214 745.1676 759.1899 798.0771 818.6258 854.6736 859.6306 903.4051 913.4258 932.3094 944.1775 953.9634 979.1087 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