Gaussian 09 GINC-KIMIK2035 CBGUSER 000253953 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.29319999999984 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30SSNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28443.inp" -scrdir="/scratch/" chk=000253953.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 000253953 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 9 6 10 5 7 21 6 8 22 6 19 20 9 11 10 12 13 14 15 23 16 24 17 25 18 26 17 27 18 28 29 30 1.8567 1.7514 1.8567 1.7514 1.4783 1.4157 1.0229 1.4783 1.4157 1.0229 1.5351 1.1221 1.1221 1.4171 1.4013 1.4171 1.4013 1.3831 1.3831 1.3999 1.0857 1.3999 1.0857 1.404 1.0892 1.404 1.0892 1.3992 1.0909 1.3992 1.0909 1.0874 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 7 6 6 8 1 1 1 3 3 6 2 2 2 4 4 5 3 3 9 4 4 10 1 1 7 2 2 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 9 10 7 21 21 8 22 22 3 6 19 6 19 19 4 5 20 5 20 20 9 11 11 10 12 12 7 13 13 8 14 14 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 93.3375 93.3375 113.5729 115.9779 117.8194 113.5728 115.9778 117.8191 105.1728 107.4958 108.8784 116.16 108.3132 110.5084 105.1729 107.4958 108.8784 116.1601 108.3131 110.5084 114.9034 125.0453 119.9069 114.9034 125.0452 119.9069 110.6977 127.5522 121.7479 110.6977 127.5522 121.7479 118.1258 121.0787 120.79 118.1258 121.0787 120.79 118.182 121.3049 120.513 118.182 121.3049 120.5131 121.5051 119.0274 119.4676 121.5051 119.0274 119.4675 120.5231 119.5622 119.9146 120.5231 119.5622 119.9145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 9 9 9 5 5 10 10 10 6 6 7 7 7 21 21 21 5 5 21 21 8 8 8 22 22 22 6 6 22 22 1 1 1 3 3 3 19 19 19 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 1 1 7 7 2 2 8 8 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 9 9 6 6 6 10 10 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 3 6 19 7 13 4 5 20 8 14 1 6 19 1 6 19 9 11 9 11 2 5 20 2 5 20 10 12 10 12 2 4 20 2 4 20 2 4 20 1 13 1 13 15 23 15 23 2 14 2 14 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 30 -11.3039 113.0597 -127.2038 4.2147 -176.3241 -11.3036 113.0601 -127.2034 4.2146 -176.3243 16.1204 -102.5811 132.4086 157.29 38.5884 -86.4218 -14.4267 169.9696 -154.834 29.5623 16.1201 -102.5815 132.4082 157.2888 38.5872 -86.423 -14.4264 169.97 -154.8329 29.5634 -176.2471 -58.8226 65.0597 -58.8227 58.6018 -177.5159 65.0597 -177.5158 -53.6335 4.8384 -174.6593 -179.3133 1.189 174.4468 -4.7054 -0.9527 179.8952 4.8383 -174.6593 -179.3134 1.189 174.4468 -4.7054 -0.9527 179.8952 179.7802 -0.1207 -0.8125 179.2866 179.7803 -0.1205 -0.8125 179.2866 0.4096 -179.6168 179.5644 -0.4621 0.4097 -179.6167 179.5644 -0.462 0.2462 -179.8902 -179.8521 0.0115 0.2462 -179.8902 -179.8521 0.0115 -0.0538 -179.9169 179.9727 0.1096 -0.0538 -179.9169 179.9727 0.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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= 9870 NPrTT= 49240 LenC2= 8933 LenP2D= 28735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.70D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00573 0.00765 0.00849 0.01157 0.01652 0.01755 0.01785 0.01801 0.01885 0.01896 0.02064 0.02066 0.02075 0.02080 0.02083 0.02095 0.02097 0.02135 0.02144 0.02185 0.02195 0.02215 0.04583 0.04601 0.06114 0.06606 0.08072 0.08078 0.14384 0.14482 0.15392 0.15737 0.15812 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16405 0.19029 0.19942 0.21964 0.22000 0.22351 0.22624 0.22719 0.23080 0.24196 0.24466 0.24668 0.25840 0.29197 0.29452 0.31355 0.31487 0.33506 0.33749 0.34707 0.34733 0.34902 0.34936 0.35115 0.35150 0.35311 0.35383 0.38483 0.38579 0.41544 0.41737 0.41757 0.42031 0.43799 0.43886 0.44047 0.44350 0.45181 0.45439 0.45624 0.46018 0.47817 0.49620 RFO step: Lambda=-1.70470697D-07. 1 2 0.00170719 0.00000098 0.00002328 0.00002327 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.64099 3.48241 3.64099 3.48241 2.75986 2.64683 1.92787 2.75986 2.64683 1.92787 2.94703 2.08859 2.08859 2.68971 2.67202 2.68971 2.67202 2.64782 2.64782 2.67590 2.06983 2.67590 2.06983 2.68622 2.06911 2.68622 2.06911 2.67105 2.07039 2.67105 2.07039 2.06852 2.06852 1.56844 1.56844 2.04358 2.06191 2.12655 2.04358 2.06191 2.12655 1.82106 1.90391 1.87474 1.99387 1.95709 1.90725 1.82106 1.90391 1.87474 1.99387 1.95709 1.90725 1.98779 2.21081 2.08425 1.98779 2.21081 2.08425 1.93938 2.21670 2.12661 1.93938 2.21670 2.12661 2.07609 2.10111 2.10596 2.07609 2.10111 2.10596 2.06990 2.11040 2.10288 2.06990 2.11040 2.10288 2.11532 2.07828 2.08957 2.11532 2.07828 2.08957 2.09415 2.08860 2.10044 2.09415 2.08860 2.10044 -0.27954 1.85798 -2.35983 0.16710 -3.00812 -0.27954 1.85798 -2.35983 0.16710 -3.00812 0.35789 -1.71954 2.38146 -3.11519 1.09056 -1.09163 -0.25628 2.91346 -3.05326 0.11648 0.35789 -1.71954 2.38146 -3.11519 1.09056 -1.09163 -0.25628 2.91346 -3.05326 0.11648 3.10665 -1.14656 1.06177 -1.14656 0.88340 3.09174 1.06177 3.09174 -0.98312 0.00381 -3.10617 3.11948 0.00950 3.10096 -0.04849 -0.01110 3.12264 0.00381 -3.10617 3.11948 0.00950 3.10096 -0.04849 -0.01110 3.12264 -3.10650 0.03095 -0.00183 3.13562 -3.10650 0.03095 -0.00183 3.13562 0.00544 -3.14093 -3.12828 0.00854 0.00544 -3.14093 -3.12828 0.00854 -0.00401 3.13831 -3.14148 0.00084 -0.00401 3.13831 -3.14148 0.00084 0.00221 -3.14011 -3.13457 0.00629 0.00221 -3.14011 -3.13457 0.00629 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 0.00021 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00010 -0.00013 -0.00010 -0.00013 0.00028 0.00016 0.00010 0.00028 0.00016 0.00010 0.00003 -0.00004 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00006 0.00006 0.00004 0.00002 0.00004 0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00006 0.00006 -0.00012 -0.00043 -0.00034 -0.00012 -0.00043 -0.00034 0.00008 0.00027 -0.00006 -0.00004 -0.00019 -0.00004 0.00008 0.00027 -0.00006 -0.00004 -0.00019 -0.00004 0.00001 -0.00007 0.00006 0.00001 -0.00007 0.00006 0.00010 -0.00003 -0.00006 0.00010 -0.00003 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 0.00051 0.00057 -0.00034 -0.00019 0.00037 0.00051 0.00057 -0.00034 -0.00019 -0.00037 -0.00073 -0.00048 -0.00212 -0.00248 -0.00223 0.00013 0.00045 0.00201 0.00233 -0.00037 -0.00073 -0.00048 -0.00212 -0.00248 -0.00223 0.00013 0.00045 0.00201 0.00233 0.00130 0.00156 0.00124 0.00156 0.00181 0.00150 0.00124 0.00150 0.00119 0.00022 0.00008 -0.00008 -0.00022 -0.00015 -0.00008 0.00018 0.00026 0.00022 0.00008 -0.00008 -0.00022 -0.00015 -0.00008 0.00018 0.00026 -0.00020 -0.00013 -0.00004 0.00004 -0.00020 -0.00013 -0.00004 0.00004 0.00010 -0.00007 0.00003 -0.00015 0.00010 -0.00007 0.00003 -0.00015 0.00032 -0.00002 0.00025 -0.00010 0.00032 -0.00002 0.00025 -0.00010 -0.00036 -0.00001 -0.00019 0.00016 -0.00036 -0.00001 -0.00019 0.00016 0.00005 0.00005 0.00005 0.00005 -0.00023 -0.00009 -0.00006 -0.00023 -0.00009 -0.00006 0.00069 -0.00002 -0.00002 -0.00001 -0.00007 -0.00001 -0.00007 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00001 -0.00005 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00014 -0.00014 -0.00007 -0.00014 0.00008 -0.00007 -0.00014 0.00008 -0.00008 -0.00002 -0.00026 0.00019 0.00019 -0.00006 -0.00008 -0.00002 -0.00026 0.00019 0.00019 -0.00006 -0.00006 -0.00001 0.00006 -0.00006 -0.00001 0.00006 -0.00004 0.00012 -0.00008 -0.00004 0.00012 -0.00008 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 0.00008 0.00004 -0.00011 0.00007 0.00004 -0.00011 0.00007 -0.00084 -0.00068 -0.00090 0.00051 0.00052 -0.00084 -0.00068 -0.00090 0.00051 0.00052 0.00107 0.00104 0.00081 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0.00025 -0.00031 0.00016 0.00001 -0.00011 -0.00002 0.00025 -0.00031 0.00016 0.00001 -0.00011 -0.00008 -0.00006 0.00013 -0.00008 -0.00006 0.00013 0.00006 0.00009 -0.00014 0.00006 0.00009 -0.00014 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00007 -0.00001 0.00008 -0.00007 -0.00001 0.00008 0.00005 -0.00012 0.00007 0.00005 -0.00012 0.00007 -0.00048 -0.00017 -0.00033 0.00018 0.00033 -0.00048 -0.00017 -0.00033 0.00018 0.00033 0.00071 0.00033 0.00034 -0.00145 -0.00183 -0.00182 -0.00062 -0.00031 0.00169 0.00200 0.00071 0.00033 0.00034 -0.00145 -0.00183 -0.00182 -0.00062 -0.00031 0.00169 0.00200 0.00130 0.00154 0.00158 0.00154 0.00178 0.00183 0.00158 0.00183 0.00187 0.00019 0.00005 -0.00009 -0.00024 -0.00021 -0.00010 0.00011 0.00023 0.00019 0.00005 -0.00009 -0.00024 -0.00021 -0.00010 0.00011 0.00023 -0.00030 0.00013 -0.00012 0.00030 -0.00030 0.00013 -0.00012 0.00030 0.00037 -0.00006 0.00026 -0.00017 0.00037 -0.00006 0.00026 -0.00017 0.00061 0.00019 0.00019 -0.00023 0.00061 0.00019 0.00019 -0.00023 -0.00075 -0.00033 -0.00031 0.00011 -0.00075 -0.00033 -0.00031 0.00011 3.64094 3.48235 3.64094 3.48235 2.75989 2.64689 1.92791 2.75989 2.64689 1.92791 2.94774 2.08853 2.08853 2.68969 2.67192 2.68969 2.67192 2.64792 2.64792 2.67594 2.06985 2.67594 2.06985 2.68618 2.06914 2.68618 2.06914 2.67107 2.07037 2.67107 2.07037 2.06854 2.06854 1.56837 1.56837 2.04344 2.06147 2.12644 2.04344 2.06147 2.12644 1.82104 1.90417 1.87443 1.99403 1.95710 1.90715 1.82104 1.90417 1.87443 1.99403 1.95710 1.90715 1.98771 2.21075 2.08438 1.98771 2.21075 2.08438 1.93944 2.21679 2.12647 1.93944 2.21679 2.12647 2.07608 2.10106 2.10601 2.07608 2.10106 2.10601 2.06994 2.11038 2.10285 2.06994 2.11038 2.10285 2.11525 2.07827 2.08966 2.11525 2.07827 2.08966 2.09419 2.08848 2.10051 2.09419 2.08848 2.10051 -0.28001 1.85781 -2.36016 0.16728 -3.00779 -0.28001 1.85781 -2.36016 0.16728 -3.00779 0.35860 -1.71921 2.38179 -3.11665 1.08872 -1.09345 -0.25690 2.91314 -3.05156 0.11848 0.35860 -1.71921 2.38179 -3.11664 1.08872 -1.09345 -0.25690 2.91314 -3.05156 0.11848 3.10795 -1.14502 1.06335 -1.14502 0.88519 3.09356 1.06335 3.09356 -0.98125 0.00400 -3.10613 3.11939 0.00927 3.10075 -0.04859 -0.01098 3.12287 0.00400 -3.10613 3.11939 0.00927 3.10075 -0.04859 -0.01098 3.12287 -3.10679 0.03108 -0.00196 3.13591 -3.10679 0.03108 -0.00196 3.13591 0.00581 -3.14099 -3.12801 0.00837 0.00581 -3.14099 -3.12801 0.00837 -0.00340 3.13850 -3.14129 0.00061 -0.00340 3.13850 -3.14129 0.00061 0.00147 -3.14044 -3.13488 0.00640 0.00147 -3.14044 -3.13488 0.00640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000020 0.006176 0.001707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.508474e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 9 6 10 5 7 21 6 8 22 6 19 20 9 11 10 12 13 14 15 23 16 24 17 25 18 26 17 27 18 28 29 30 1.9267 1.8428 1.9267 1.8428 1.4605 1.4006 1.0202 1.4605 1.4006 1.0202 1.5595 1.1052 1.1052 1.4233 1.414 1.4233 1.414 1.4012 1.4012 1.416 1.0953 1.416 1.0953 1.4215 1.0949 1.4215 1.0949 1.4135 1.0956 1.4135 1.0956 1.0946 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 5 5 7 6 6 8 1 1 1 3 3 6 2 2 2 4 4 5 3 3 9 4 4 10 1 1 7 2 2 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 9 10 7 21 21 8 22 22 3 6 19 6 19 19 4 5 20 5 20 20 9 11 11 10 12 12 7 13 13 8 14 14 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 89.865 89.865 117.0884 118.1386 121.8423 117.0885 118.1386 121.8423 104.3392 109.0863 107.4148 114.2404 112.133 109.2776 104.3392 109.0863 107.4148 114.2404 112.133 109.2776 113.8921 126.6699 119.4189 113.8921 126.6699 119.4189 111.1184 127.0074 121.8457 111.1184 127.0074 121.8457 118.951 120.3848 120.6626 118.951 120.3848 120.6626 118.5965 120.9168 120.4862 118.5965 120.9168 120.4862 121.1991 119.0766 119.7237 121.1991 119.0766 119.7237 119.9857 119.668 120.3463 119.9857 119.668 120.3463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 9 9 9 5 5 10 10 10 6 6 7 7 7 21 21 21 5 5 21 21 8 8 8 22 22 22 6 6 22 22 1 1 1 3 3 3 19 19 19 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 1 1 7 7 2 2 8 8 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 9 9 6 6 6 10 10 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 3 6 19 7 13 4 5 20 8 14 1 6 19 1 6 19 9 11 9 11 2 5 20 2 5 20 10 12 10 12 2 4 20 2 4 20 2 4 20 1 13 1 13 15 23 15 23 2 14 2 14 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 -16.0163 106.4544 -135.2081 9.5743 -172.3526 -16.0163 106.4544 -135.208 9.5742 -172.3526 20.5059 -98.5223 136.4475 -178.4875 62.4843 -62.5459 -14.6838 166.9287 -174.9387 6.6738 20.5058 -98.5224 136.4474 -178.4874 62.4844 -62.5458 -14.6837 166.9288 -174.9388 6.6737 177.9981 -65.6932 60.8348 -65.6932 50.6154 177.1434 60.8348 177.1434 -56.3286 0.218 -177.9706 178.7332 0.5446 177.6716 -2.7784 -0.6358 178.9142 0.218 -177.9706 178.7333 0.5446 177.6716 -2.7784 -0.6358 178.9142 -177.9891 1.7736 -0.1051 179.6575 -177.9891 1.7736 -0.1051 179.6575 0.3117 -179.9621 -179.237 0.4893 0.3117 -179.9621 -179.237 0.4893 -0.23 179.8118 -179.9937 0.0481 -0.23 179.8118 -179.9937 0.0481 0.1268 -179.9152 -179.5977 0.3602 0.1268 -179.9152 -179.5977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.29319999999984 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30SSNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.422602 0.000000 2.658801 3.162046 0.000000 3.162048 2.658803 3.121541 0.000000 1.856675 2.741792 1.478264 2.557867 0.000000 2.741793 1.856674 2.557865 1.478264 1.535082 0.000000 2.613434 4.349441 1.415689 3.496352 2.421424 3.430144 0.000000 4.349447 2.613434 3.496358 1.415690 3.430149 2.421424 3.882134 0.000000 1.751424 5.011137 2.387857 3.596138 2.625519 3.614276 1.417090 4.379747 0.000000 5.011141 1.751424 3.596143 2.387859 3.614279 2.625519 4.379745 1.417090 5.148123 0.000000 3.952071 5.273945 2.499225 4.481026 3.757385 4.635919 1.401303 4.511352 2.439667 4.976595 0.000000 5.273954 3.952071 4.481036 2.499225 4.635927 3.757385 4.511357 1.401303 4.976600 2.439667 4.805976 0.000000 2.816603 6.327005 3.681368 4.631928 3.999729 4.891194 2.446162 5.349521 1.383096 6.276539 2.843899 5.665265 0.000000 6.327011 2.816603 4.631936 3.681370 4.891199 3.999729 5.349523 2.446161 6.276542 1.383096 5.665263 2.843899 7.328252 0.000000 4.505816 6.532964 3.738557 5.334136 4.806391 5.677909 2.402695 5.445782 2.767868 6.130102 1.399915 5.501580 2.434028 6.807860 0.000000 6.532973 4.505815 5.334148 3.738557 5.677916 4.806391 5.445789 2.402695 6.130109 2.767868 5.501583 1.399915 6.807864 2.434027 6.237108 0.000000 4.073185 6.985088 4.199582 5.404206 4.910003 5.790171 2.792049 5.813153 2.391289 6.697601 2.442308 5.894731 1.403978 7.553660 1.399235 6.845681 0.000000 6.985096 4.073184 5.404217 4.199583 5.790177 4.910003 5.813159 2.792048 6.697607 2.391289 5.894733 2.442308 7.553663 1.403977 6.845681 1.399235 7.609421 0.000000 2.460574 2.975356 2.118174 3.508176 1.122065 2.196000 3.229280 4.341316 3.437943 4.254217 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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 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 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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 0.74102 1.22737 0.97767 1.00700 1.07317 0.87332 1.79864 1.79691 1.80197 0.21082 0.21073 0.21004 0.70338 0.68571 0.74992 0.57592 0.45451 0.65161 0.74102 1.22737 0.97767 1.00700 1.07317 0.87332 1.79864 1.79691 1.80197 0.21082 0.21073 0.21004 0.70338 0.68571 0.74992 0.57592 0.45452 0.65161 1.15920 0.83106 0.82105 0.77675 1.04755 0.96521 1.07832 0.27537 0.11473 0.29975 1.15920 0.83106 0.82105 0.77675 1.04754 0.96521 1.07832 0.27537 0.11473 0.29975 1.17445 0.81399 0.72208 0.73688 0.84820 0.88364 0.83493 0.06998 0.19038 0.20178 1.17445 0.81399 0.72208 0.73688 0.84820 0.88364 0.83493 0.06998 0.19038 0.20178 1.17438 0.81397 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0.49070 0.20132 0.51796 0.23822 0.51796 0.23822 0.51711 0.23680 0.51711 0.23680 0.51817 0.25372 0.51817 0.25372 0.51894 0.24942 0.51894 0.24942 0.0000 1.0718 0.0000 1.0718 -123.4884 -114.0728 -116.2033 0.0000 -7.8774 -0.0001 -5.5669 3.8487 1.7182 0.0000 -7.8774 -0.0001 0.0019 97.5808 0.0032 0.0007 70.9101 0.0009 0.0009 41.1715 0.0010 2.1421 -4376.8560 -1779.2733 -710.2770 -0.0011 -84.1724 0.0015 0.0010 92.6758 0.0008 -1006.0904 -825.7264 -429.0881 -0.0002 79.1750 -0.0002 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 0 260.29319999999984 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30SSNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.605131 0.000000 2.690541 3.297253 0.000000 3.297253 2.690541 2.984434 0.000000 1.926729 2.847696 1.460456 2.536764 0.000000 2.847696 1.926730 2.536764 1.460456 1.559500 0.000000 2.704054 4.462744 1.400644 3.346158 2.440842 3.406209 0.000000 4.462745 2.704054 3.346160 1.400644 3.406210 2.440842 3.678939 0.000000 1.842815 5.131186 2.366968 3.503839 2.662991 3.608703 1.423331 4.242761 0.000000 5.131187 1.842815 3.503840 2.366968 3.608704 2.662992 4.242762 1.423331 5.070457 0.000000 4.055127 5.367504 2.515273 4.276239 3.783987 4.593301 1.413970 4.213590 2.449954 4.757784 0.000000 5.367505 4.055127 4.276241 2.515273 4.593302 3.783987 4.213591 1.413970 4.757784 2.449954 4.347560 0.000000 2.909924 6.438386 3.681815 4.515367 4.053256 4.875908 2.468540 5.167951 1.401168 6.166416 2.857488 5.366895 0.000000 6.438387 2.909924 4.515370 3.681815 4.875909 4.053256 5.167952 2.468540 6.166417 1.401168 5.366896 2.857488 7.174467 0.000000 4.629343 6.628927 3.768102 5.132529 4.858518 5.641209 2.437794 5.138204 2.798576 5.909561 1.416028 4.997724 2.454962 6.498001 0.000000 6.628929 4.629343 5.132532 3.768102 5.641210 4.858518 5.138206 2.437794 5.909562 2.798576 4.997725 1.416028 6.498001 2.454962 5.673455 0.000000 4.192303 7.094481 4.225697 5.242556 4.975339 5.767697 2.832814 5.560900 2.427046 6.530225 2.465076 5.472510 1.421489 7.317245 1.413458 6.386511 0.000000 7.094482 4.192303 5.242559 4.225697 5.767698 4.975339 5.560902 2.832814 6.530226 2.427046 5.472511 2.465076 7.317245 1.421489 6.386512 1.413458 7.248590 0.000000 2.491684 3.012861 2.137935 3.465191 1.105236 2.188990 3.282869 4.291191 3.513285 4.212774 4.583495 5.561628 4.888806 5.417910 5.704265 6.521669 5.838564 6.472043 0.000000 3.012861 2.491684 3.465191 2.137935 2.188990 1.105236 4.291190 3.282869 4.212773 3.513285 5.561627 4.583494 5.417909 4.888805 6.521668 5.704265 6.472041 5.838563 2.492131 0.000000 3.674470 2.993690 1.020187 3.343967 2.139870 2.883642 2.123754 3.337403 3.319411 3.119055 2.798509 4.260914 4.561414 3.912046 4.189244 4.863580 4.904392 4.726022 2.562874 3.886921 0.000000 2.993691 3.674470 3.343968 1.020187 2.883642 2.139870 3.337403 2.123755 3.119055 3.319411 4.260914 2.798509 3.912045 4.561414 4.863579 4.189244 4.726021 4.904392 3.886922 2.562873 3.919553 0.000000 4.883312 5.316491 2.810574 4.663849 4.225033 4.937295 2.183051 4.310036 3.447576 4.583013 1.095305 4.396827 3.952730 4.936105 2.187870 4.751588 3.457490 5.012762 4.925911 5.986713 2.683498 4.849220 0.000000 5.316491 4.883312 4.663851 2.810574 4.937296 4.225034 4.310036 2.183051 4.583013 3.447576 4.396827 1.095305 4.936103 3.952730 4.751586 2.187870 5.012760 3.457490 5.986714 4.925911 4.849220 2.683498 4.649747 0.000000 3.118922 7.114104 4.543537 5.051333 4.642395 5.395877 3.462006 5.870548 2.176840 6.945661 3.952413 6.076923 1.094926 8.030115 3.449651 7.291500 2.190603 8.179991 5.414619 5.749953 5.485947 4.305296 5.047653 5.534232 0.000000 7.114105 3.118922 5.051335 4.543537 5.395878 4.642395 5.870549 3.462006 6.945662 2.176840 6.076923 3.952413 8.030115 1.094926 7.291500 3.449651 8.179991 2.190603 5.749954 5.414619 4.305297 5.485947 5.534234 5.047653 8.908486 0.000000 5.723586 7.423560 4.673685 6.008336 5.860513 6.591427 3.427736 5.825750 3.894169 6.541373 2.171032 5.489392 3.446375 6.937440 1.095603 5.946222 2.175740 6.656642 6.688048 7.516372 4.938687 5.775015 2.507114 5.236959 4.354134 7.704635 0.000000 7.423562 5.723586 6.008338 4.673685 6.591429 5.860513 5.825752 3.427736 6.541374 3.894169 5.489394 2.171032 6.937440 3.446375 5.946222 1.095603 6.656642 2.175740 7.516373 6.688047 5.775016 4.938687 5.236961 2.507114 7.704635 4.354134 6.056441 0.000000 5.086122 8.148938 5.319650 6.173511 6.027776 6.779982 3.927412 6.478248 3.419939 7.515488 3.455111 6.243688 2.181546 8.259429 2.181603 7.117614 1.094612 8.074738 6.885585 7.436438 5.991398 5.567922 4.359759 5.655862 2.518794 9.151591 2.509718 7.254743 0.000000 8.148940 5.086122 6.173514 5.319650 6.779984 6.027776 6.478250 3.927412 7.515490 3.419939 6.243690 3.455111 8.259429 2.181546 7.117615 2.181603 8.074738 1.094612 7.436439 6.885585 5.567924 5.991398 5.655864 4.359759 9.151591 2.518794 7.254744 2.509718 8.858757 0.000000 0.5564191 0.2969584 0.2260847 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= 214 214 214 214 214 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 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= 9870 NPrTT= 49240 LenC2= 8937 LenP2D= 28849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.01D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 216 217 217 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1444.92262575717 -1444.95796769876 -0.035341941588 -1445.20745332098 -0.249485622222 -1445.20915516982 -0.001701848839 -1445.26573860654 -0.056583436717 -1445.26648670798 -0.000748101445 -1445.26661472420 -0.000128016216 -1445.26664579017 -0.000031065973 -1445.26664854501 -0.000002754839 -1445.26699137083 -0.000342825819 -1445.26699200626 -0.000000635423 -1445.26699198751 0.000000018746 -1445.26699202325 -0.000000035737 -1445.26699202437 -0.000000001126 -1445.26699202473 -0.000000000353 -1445.26699202472 0.000000000003 -1445.26699202465 0.000000000068 -1445.26699202 17 1.440689715324e+03 -6.447373150149e+03 2.037946490648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01421633e-06 4.21660378e-01 8.74478615e-06 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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.012451237 -0.039622432 -0.025387001 -0.012451266 -0.039622349 0.025387567 0.000543393 0.006243200 -0.014340168 -0.000543545 0.006243934 0.014340595 0.002511034 -0.008773484 0.019845810 -0.002510935 -0.008774004 -0.019846123 -0.003025190 -0.000240181 0.009917180 0.003025510 -0.000240494 -0.009917265 -0.005782922 0.015672187 0.015720576 0.005782754 0.015672453 -0.015721053 -0.002515459 -0.002407123 0.002029012 0.002515433 -0.002407386 -0.002028721 0.006840819 0.000657031 -0.008420375 -0.006840791 0.000656190 0.008420937 0.002712912 0.012667144 0.003086918 -0.002712946 0.012666838 -0.003086886 0.007849326 0.006993232 -0.003168440 -0.007849646 0.006993819 0.003168354 -0.003675117 0.005579612 -0.009489308 0.003675223 0.005579514 0.009489315 -0.001211442 -0.002737639 0.003493793 0.001211284 -0.002737844 -0.003493817 -0.003280528 0.001488152 0.005093458 0.003280716 0.001488233 -0.005093809 0.001608795 -0.001388619 -0.003187407 -0.001608678 -0.001388414 0.003187129 0.000633826 0.003031479 0.000998543 -0.000633898 0.003031945 -0.000998756 0.003712543 0.002837556 -0.001955704 -0.003712439 0.002837449 0.001955646 0.039622432 0.009891971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1445.28482347540 -1445.28495288753 -0.000129412133 -1445.28494882636 0.000004061178 -1445.28495463505 -0.000005808690 -1445.28496282725 -0.000008192202 -1445.28496308574 -0.000000258494 -1445.28496297870 0.000000107044 -1445.28496340087 -0.000000422172 -1445.28496341976 -0.000000018896 -1445.28496341999 -0.000000000222 -1445.28496342007 -0.000000000081 -1445.28496342004 0.000000000032 -1445.28496342 12 1.439776979369e+03 -6.425389960834e+03 2.027716282617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 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 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 -88.103456 -88.103455 -14.027020 -14.027018 -9.987685 -9.987618 -9.955871 -9.955869 -9.937180 -9.937175 -9.911778 -9.911775 -9.905612 -9.905611 -9.905134 -9.905134 -9.900510 -9.900509 -7.704403 -7.704378 -5.727318 -5.727314 -5.723206 -5.723206 -5.713530 -5.713528 -0.897273 -0.872455 -0.776063 -0.771984 -0.736228 -0.724568 -0.694772 -0.674457 -0.666082 -0.654579 -0.601518 -0.568810 -0.561730 -0.554706 -0.536367 -0.532163 -0.490136 -0.484727 -0.463463 -0.442519 -0.436002 -0.423735 -0.421820 -0.396711 -0.393565 -0.390838 -0.390184 -0.374393 -0.358429 -0.343621 -0.343459 -0.338209 -0.322458 -0.322046 -0.311411 -0.298992 -0.295601 -0.273532 -0.270206 -0.259157 -0.256376 -0.206467 -0.206175 -0.178213 -0.161021 -0.046715 -0.036592 -0.035993 -0.025203 -0.020427 -0.018781 0.011703 0.037759 0.056786 0.066613 0.101178 0.102273 0.109952 0.113024 0.120526 0.122105 0.131942 0.134207 0.139903 0.143504 0.147352 0.152167 0.153537 0.174424 0.187859 0.203730 0.207194 0.210305 0.220288 0.228715 0.235901 0.259105 0.260952 0.264406 0.287333 0.289894 0.290588 0.292017 0.315948 0.323806 0.329532 0.334565 0.337549 0.343188 0.346437 0.347381 0.357684 0.358334 0.361893 0.361971 0.373076 0.374408 0.388499 0.391571 0.393866 0.401392 0.403886 0.407594 0.416835 0.417610 0.431318 0.432918 0.448400 0.450713 0.454769 0.465651 0.485612 0.486307 0.497686 0.509289 0.514489 0.533143 0.559764 0.561179 0.585109 0.586773 0.595648 0.611089 0.614372 0.620908 0.626137 0.640557 0.662941 0.667120 0.689399 0.706588 0.713067 0.713530 0.725648 0.766322 0.777951 0.782706 0.842389 0.859904 0.876663 0.884869 0.899476 0.919193 0.920268 0.920794 0.934734 0.961984 0.977449 0.990085 1.000107 1.042405 1.050644 1.069237 1.112207 1.123945 1.127978 1.140756 1.176989 1.185762 1.211439 1.218143 1.261359 1.284790 1.305028 1.446721 1.454141 1.500701 1.543138 5.123387 5.125488 5.140366 5.148579 5.220359 5.247515 7.448923 7.560537 22.276188 22.296104 22.482398 22.533207 22.538124 22.577165 22.581040 22.587921 22.645490 22.651584 22.670900 22.672539 22.775066 22.777279 31.521975 31.538647 191.701284 191.833954 121.095872 121.096087 22.045837 22.046147 15.960056 15.958180 15.955477 15.955753 15.953896 15.954356 15.955444 15.955777 15.955323 15.955426 15.956559 15.956557 15.956508 15.956622 18.393008 18.392965 17.454093 17.454239 17.459455 17.459450 17.473235 17.473297 1.724412 1.855539 1.533910 1.602312 1.889652 1.878517 1.671134 1.679660 1.733554 1.831458 1.913150 1.537010 1.543586 1.693793 1.618447 1.574418 1.326374 1.382531 1.399820 1.200688 1.320929 1.382773 1.397018 1.457398 1.418383 1.262925 1.332828 1.419185 1.555122 1.041675 1.130309 1.695423 1.444260 1.425924 1.692052 1.668471 1.750443 1.354547 1.313599 1.385084 1.326868 1.482727 1.514592 1.626347 1.670022 2.055213 1.448284 1.459831 1.805183 1.650919 1.686004 2.271033 2.294846 1.533349 1.346223 1.686260 1.727020 1.550720 1.555502 1.324896 1.430521 1.170898 1.178558 1.199625 1.270448 1.507658 1.306043 1.355922 1.530406 1.704942 1.018562 1.767204 1.619823 1.091831 1.241650 1.228218 1.266598 1.367536 1.368541 1.686400 1.805169 1.308323 1.627550 1.349741 1.778693 1.521596 2.157879 1.614574 1.889099 1.663389 1.808561 1.638586 1.545078 1.756153 1.743524 1.823861 1.863179 1.839056 2.191288 1.693864 2.108737 1.766299 1.670102 2.235245 1.616650 2.209526 2.129062 1.695762 1.845681 2.311186 2.208256 2.225050 1.740461 1.828298 2.280927 2.431060 2.039169 2.011732 2.322341 2.252350 1.963699 2.399149 2.632386 3.435726 3.065720 2.099170 2.249824 2.320615 2.078120 2.261396 2.881321 2.637330 2.589499 2.315058 2.331362 2.496083 2.526546 2.899315 2.843091 2.735778 2.752980 2.888414 3.062994 2.962470 2.987979 2.887740 2.955661 2.999293 3.021673 3.123787 3.004735 3.295740 2.821025 2.791247 2.892408 2.632510 2.665703 2.616180 2.954093 2.641299 2.980554 2.817178 2.718646 2.867556 2.932756 3.000964 3.890280 3.964341 13.865442 13.840492 13.889719 13.869942 13.863605 13.864012 29.765206 29.838874 57.410012 57.407733 57.410424 57.405784 57.407152 57.404943 57.406087 57.386431 57.393464 57.394380 57.397327 57.397230 57.381859 57.383426 80.070406 80.072220 495.267566 495.413804 1.439776979369D+03 PT2161.700S 2018-02-14T19:43:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.250310 0.250310 -0.368978 -0.368977 -0.476311 -0.476309 0.521537 0.521536 -0.361628 -0.361628 -0.387895 -0.387895 -0.277344 -0.277343 -0.209701 -0.209702 -0.256251 -0.256251 0.308611 0.308612 0.307978 0.307978 0.243821 0.243822 0.246083 0.246083 0.228117 0.228118 0.231648 0.231648 0.00000 -9.98762 -9.95587 -9.95587 -9.93718 -9.93718 -9.91178 -9.91177 -9.90561 -9.90561 -9.90513 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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 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 1.22730 0.97859 1.00679 1.07719 0.88977 1.79717 1.79384 1.80374 0.21153 0.21155 0.21013 0.67748 0.64113 0.76680 0.59402 0.45428 0.73448 0.74107 1.22730 0.97859 1.00679 1.07719 0.88977 1.79717 1.79384 1.80374 0.21153 0.21155 0.21013 0.67748 0.64113 0.76680 0.59402 0.45428 0.73448 1.15906 0.83124 0.80947 0.74934 1.09544 0.96967 1.06278 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0.81418 0.75609 0.51428 0.83310 0.91966 0.84838 0.09693 0.14419 0.10150 1.17438 0.81423 0.75056 0.52339 0.86014 0.89389 0.85870 0.19115 0.07436 0.12275 1.17438 0.81423 0.75056 0.52339 0.86014 0.89389 0.85870 0.19115 0.07436 0.12275 0.51101 0.19540 0.51101 0.19540 0.48907 0.19373 0.48907 0.19373 0.51375 0.25295 0.51375 0.25295 0.51465 0.24551 0.51465 0.24551 0.51580 0.25978 0.51580 0.25978 0.51543 0.25733 0.51543 0.25733 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 S N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.183142 0.183142 -0.406257 -0.406258 -0.420027 -0.420027 0.604660 0.604660 -0.366201 -0.366202 -0.377898 -0.377898 -0.286714 -0.286714 -0.202749 -0.202749 -0.263553 -0.263553 0.293590 0.293590 0.317201 0.317201 0.233304 0.233304 0.239844 0.239844 0.224424 0.224424 0.227235 0.227235 0.00000 -9.46626963e-07 2.99955580e-01 -1.94815584e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.7624 0.0000 0.7624 -126.3506 -112.9493 -113.9549 0.0000 -8.0747 0.0000 -8.5990 4.8023 3.7967 0.0000 -8.0747 0.0000 0.0023 112.4167 0.0028 0.0007 71.7992 0.0010 0.0009 37.9704 0.0009 -1.6508 -4164.6779 -1981.6794 -642.3287 -0.0019 -59.4906 -0.0003 0.0012 126.6748 0.0016 -1024.7291 -778.8651 -458.6053 0.0001 74.2645 -0.0003 0 -1445.2849634 9.232E-9 3.653E-5 -6.3931271,3.570374,2.8227531,-0.000026,-6.0033086,-0.00001 C01 [X(C14H12N2S2)] -0.0000009 0.2999556 -0.0000019 @ 0.000005163 -0.000017163 0.000008826 -0.000005170 -0.000017151 -0.000008826 0.000088081 -0.000022973 0.000021347 -0.000088109 -0.000022964 -0.000021346 0.000115237 0.000059209 0.000123639 -0.000115215 0.000059201 -0.000123649 -0.000022278 0.000035053 -0.000022205 0.000022279 0.000035041 0.000022209 -0.000018522 -0.000035284 0.000004468 0.000018529 -0.000035288 -0.000004471 -0.000014477 -0.000022551 -0.000022622 0.000014474 -0.000022545 0.000022620 0.000039831 0.000042243 0.000032237 -0.000039828 0.000042243 -0.000032233 0.000047020 0.000000322 0.000023260 -0.000047015 0.000000321 -0.000023261 -0.000052648 -0.000006371 -0.000033796 0.000052643 -0.000006373 0.000033795 0.000018997 -0.000002205 -0.000028124 -0.000018999 -0.000002210 0.000028129 -0.000011957 -0.000012239 -0.000019250 0.000011967 -0.000012238 0.000019256 -0.000005873 -0.000003953 0.000001518 0.000005872 -0.000003955 -0.000001520 -0.000003260 -0.000000482 -0.000016350 0.000003258 -0.000000481 0.000016349 -0.000004519 -0.000007808 -0.000001404 0.000004519 -0.000007808 0.000001405 0.000003620 -0.000005796 -0.000019658 -0.000003620 -0.000005796 0.000019658 260.29319999999984 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30SSNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000253953 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.29319999999984 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30SSNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29529.inp" -scrdir="/scratch/" chk=000253953-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 000253953 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000052 0.056020 0.026945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.617217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.6116770990 220 504 220 71 71 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 0 260.29319999999984 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30SSNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.605131 0.000000 2.690541 3.297253 0.000000 3.297253 2.690541 2.984435 0.000000 1.926730 2.847696 1.460456 2.536764 0.000000 2.847697 1.926730 2.536764 1.460456 1.559501 0.000000 2.704054 4.462743 1.400644 3.346159 2.440842 3.406209 0.000000 4.462745 2.704055 3.346160 1.400645 3.406210 2.440842 3.678938 0.000000 1.842814 5.131186 2.366969 3.503839 2.662991 3.608703 1.423332 4.242761 0.000000 5.131187 1.842815 3.503841 2.366969 3.608704 2.662992 4.242761 1.423332 5.070457 0.000000 4.055126 5.367504 2.515273 4.276239 3.783986 4.593301 1.413970 4.213590 2.449954 4.757784 0.000000 5.367505 4.055127 4.276240 2.515273 4.593302 3.783986 4.213590 1.413969 4.757783 2.449953 4.347560 0.000000 2.909923 6.438386 3.681816 4.515368 4.053256 4.875909 2.468541 5.167951 1.401168 6.166416 2.857488 5.366895 0.000000 6.438387 2.909924 4.515370 3.681816 4.875910 4.053256 5.167951 2.468541 6.166417 1.401168 5.366896 2.857488 7.174467 0.000000 4.629343 6.628928 3.768102 5.132530 4.858519 5.641210 2.437795 5.138204 2.798576 5.909561 1.416028 4.997724 2.454963 6.498001 0.000000 6.628929 4.629344 5.132533 3.768102 5.641211 4.858519 5.138206 2.437794 5.909562 2.798576 4.997725 1.416028 6.498001 2.454962 5.673456 0.000000 4.192303 7.094481 4.225697 5.242556 4.975339 5.767697 2.832815 5.560900 2.427046 6.530225 2.465076 5.472509 1.421489 7.317244 1.413458 6.386511 0.000000 7.094482 4.192304 5.242559 4.225697 5.767698 4.975339 5.560901 2.832814 6.530226 2.427046 5.472511 2.465076 7.317245 1.421489 6.386512 1.413457 7.248590 0.000000 2.491684 3.012861 2.137935 3.465191 1.105235 2.188990 3.282869 4.291191 3.513285 4.212774 4.583494 5.561628 4.888806 5.417910 5.704266 6.521669 5.838564 6.472043 0.000000 3.012862 2.491684 3.465191 2.137935 2.188990 1.105235 4.291190 3.282869 4.212773 3.513286 5.561627 4.583494 5.417909 4.888806 6.521668 5.704266 6.472042 5.838564 2.492131 0.000000 3.674470 2.993690 1.020187 3.343968 2.139870 2.883643 2.123754 3.337404 3.319411 3.119056 2.798509 4.260914 4.561414 3.912047 4.189244 4.863581 4.904392 4.726023 2.562873 3.886922 0.000000 2.993691 3.674470 3.343969 1.020187 2.883642 2.139870 3.337403 2.123754 3.119055 3.319411 4.260914 2.798509 3.912045 4.561414 4.863580 4.189245 4.726021 4.904392 3.886921 2.562873 3.919554 0.000000 4.883312 5.316490 2.810574 4.663849 4.225033 4.937295 2.183051 4.310035 3.447576 4.583012 1.095305 4.396826 3.952730 4.936104 2.187870 4.751588 3.457490 5.012762 4.925911 5.986713 2.683497 4.849220 0.000000 5.316492 4.883313 4.663851 2.810575 4.937296 4.225034 4.310036 2.183051 4.583013 3.447575 4.396827 1.095304 4.936104 3.952729 4.751587 2.187869 5.012761 3.457489 5.986714 4.925911 4.849221 2.683499 4.649747 0.000000 3.118922 7.114104 4.543537 5.051333 4.642396 5.395877 3.462007 5.870548 2.176840 6.945661 3.952413 6.076922 1.094926 8.030115 3.449652 7.291501 2.190603 8.179991 5.414619 5.749953 5.485947 4.305296 5.047653 5.534233 0.000000 7.114105 3.118922 5.051335 4.543537 5.395878 4.642395 5.870549 3.462007 6.945662 2.176840 6.076923 3.952413 8.030115 1.094927 7.291501 3.449652 8.179991 2.190603 5.749954 5.414619 4.305298 5.485946 5.534233 5.047653 8.908486 0.000000 5.723585 7.423560 4.673685 6.008336 5.860513 6.591427 3.427736 5.825749 3.894169 6.541373 2.171032 5.489392 3.446375 6.937439 1.095602 5.946222 2.175739 6.656642 6.688047 7.516372 4.938686 5.775015 2.507114 5.236959 4.354134 7.704635 0.000000 7.423562 5.723587 6.008339 4.673686 6.591429 5.860513 5.825752 3.427736 6.541374 3.894169 5.489394 2.171032 6.937440 3.446375 5.946222 1.095603 6.656641 2.175740 7.516373 6.688048 5.775017 4.938687 5.236961 2.507113 7.704635 4.354135 6.056441 0.000000 5.086122 8.148938 5.319650 6.173512 6.027776 6.779983 3.927412 6.478248 3.419939 7.515488 3.455110 6.243688 2.181546 8.259428 2.181604 7.117615 1.094612 8.074738 6.885585 7.436438 5.991398 5.567923 4.359759 5.655862 2.518795 9.151591 2.509718 7.254743 0.000000 8.148940 5.086122 6.173514 5.319650 6.779984 6.027776 6.478249 3.927411 7.515489 3.419939 6.243690 3.455110 8.259429 2.181545 7.117615 2.181603 8.074738 1.094612 7.436439 6.885585 5.567925 5.991398 5.655864 4.359758 9.151591 2.518795 7.254744 2.509719 8.858757 0.000000 C14H12N2S2 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 0 260.29319999999984 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30SSNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5564190 0.2969584 0.2260847 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= 9870 NPrTT= 49240 LenC2= 8937 LenP2D= 28849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.01D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 214 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1444.96636933435 -1444.70352190836 0.262847425988 -1445.16469719614 -0.461175287783 -1445.21192428343 -0.047227087291 -1445.27386656508 -0.061942281648 -1445.28408872116 -0.010222156077 -1445.28497096325 -0.000882242097 -1445.28506513898 -0.000094175731 -1445.28507385777 -0.000008718791 -1445.28493426603 0.000139591743 -1445.28493439812 -0.000000132092 -1445.28493501285 -0.000000614722 -1445.28493537259 -0.000000359746 -1445.28493542175 -0.000000049160 -1445.28493542207 -0.000000000315 -1445.28493542232 -0.000000000251 -1445.28493542237 -0.000000000051 -1445.28493542232 0.000000000052 -1445.28493542 18 1.439777101155e+03 -6.425389888153e+03 2.027716174477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906071. 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= 24310 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= 1.14D-14 1.08D-09 XBig12= 5.66D+02 1.08D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 9.35D+01 1.48D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 7.51D-01 1.02D-01. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 5.70D-04 1.86D-03. 78 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 1.43D-07 3.59D-05. 10 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 1.76D-11 3.43D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 2.93D-15 7.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.260 0.000 223.774 -41.820 0.000 130.013 391.303 0.000 491.048 -144.925 0.000 274.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2351.600S 2018-02-14T19:53:44.000+01:00 -88.10345 -88.10345 -14.02702 -14.02701 -9.98768 -9.98761 -9.95588 -9.95587 -9.93717 -9.93717 -9.91178 -9.91178 -9.90562 -9.90562 -9.90514 -9.90514 -9.90052 -9.90051 -7.70440 -7.70438 -5.72732 -5.72731 -5.72320 -5.72320 -5.71353 -5.71353 -0.89727 -0.87246 -0.77607 -0.77199 -0.73623 -0.72457 -0.69477 -0.67446 -0.66608 -0.65458 -0.60152 -0.56881 -0.56173 -0.55471 -0.53637 -0.53216 -0.49014 -0.48473 -0.46346 -0.44252 -0.43601 -0.42374 -0.42182 -0.39671 -0.39356 -0.39083 -0.39018 -0.37439 -0.35843 -0.34363 -0.34346 -0.33820 -0.32246 -0.32205 -0.31141 -0.29899 -0.29560 -0.27353 -0.27021 -0.25916 -0.25638 -0.20646 -0.20617 -0.17821 -0.16102 -0.04671 -0.03659 -0.03599 -0.02521 -0.02043 -0.01878 0.01170 0.03775 0.05679 0.06662 0.10117 0.10228 0.10995 0.11302 0.12053 0.12211 0.13194 0.13421 0.13991 0.14350 0.14736 0.15217 0.15353 0.17446 0.18790 0.20369 0.20720 0.21032 0.22031 0.22873 0.23589 0.25907 0.26095 0.26441 0.28730 0.28991 0.29056 0.29204 0.31594 0.32381 0.32959 0.33457 0.33755 0.34320 0.34647 0.34741 0.35770 0.35834 0.36192 0.36196 0.37305 0.37441 0.38849 0.39157 0.39390 0.40138 0.40391 0.40758 0.41681 0.41754 0.43129 0.43291 0.44838 0.45070 0.45475 0.46566 0.48562 0.48629 0.49765 0.50929 0.51445 0.53314 0.55974 0.56119 0.58508 0.58676 0.59566 0.61110 0.61436 0.62091 0.62616 0.64059 0.66294 0.66710 0.68940 0.70659 0.71306 0.71354 0.72565 0.76633 0.77796 0.78269 0.84240 0.85991 0.87668 0.88489 0.89948 0.91922 0.92026 0.92080 0.93473 0.96197 0.97746 0.99009 1.00014 1.04240 1.05066 1.06926 1.11220 1.12393 1.12797 1.14080 1.17701 1.18584 1.21148 1.21815 1.26142 1.28480 1.30507 1.44672 1.45413 1.50071 1.54310 5.12337 5.12550 5.14036 5.14860 5.22035 5.24751 7.44893 7.56055 22.27619 22.29610 22.48240 22.53320 22.53812 22.57716 22.58103 22.58792 22.64549 22.65158 22.67090 22.67254 22.77506 22.77728 31.52198 31.53865 191.70129 191.83396 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 S N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.182984 0.182984 -0.406272 -0.406273 -0.419800 -0.419800 0.604627 0.604628 -0.366343 -0.366343 -0.377799 -0.377800 -0.286721 -0.286721 -0.202749 -0.202748 -0.263550 -0.263550 0.293594 0.293594 0.317199 0.317199 0.233305 0.233306 0.239855 0.239855 0.224437 0.224437 0.227234 0.227234 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 S N N C C C C C C C C C C C C C C 0.182984 0.182984 -0.089074 -0.089074 -0.126207 -0.126207 0.604627 0.604628 -0.366343 -0.366343 -0.144494 -0.144494 -0.046866 -0.046866 0.021688 0.021688 -0.036316 -0.036316 0.00000 -3.83110820e-06 2.99864342e-01 -1.16383418e-06 2.14260183e+02 6.86947865e-06 2.23773716e+02 -4.18203648e+01 -2.23682624e-05 1.30012981e+02 -14.2402 -10.3681 -2.5348 -0.0019 -0.0006 0.0017 23.3034 34.8285 49.6019 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 23.0876 34.7077 49.3027 104.2750 127.6427 187.3491 197.8792 237.0587 245.6291 278.5840 327.1633 340.1081 349.1977 378.9235 420.4313 422.4592 440.4118 466.5884 473.5309 487.5556 537.4828 540.9876 569.5000 585.0410 649.4760 671.4778 674.6846 708.6103 715.6183 718.6327 742.3744 744.1154 793.7012 838.4702 840.5393 844.1765 848.6468 894.3939 915.7840 915.8721 961.9539 962.0971 1016.3602 1018.1511 1029.5308 1030.1045 1078.1472 1086.2136 1116.2049 1120.8176 1131.1859 1168.3622 1168.6150 1200.6681 1252.8568 1257.9475 1262.6417 1272.0899 1283.1953 1333.8995 1370.6552 1371.9656 1416.9887 1417.0391 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