Gaussian 09 GINC-KIMIK2065 CBGUSER 000278699 EM64L-G09RevD.01 25-Mar-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 393.1345999999998 0 1 AuxInfo=1/0/N:11,25,17,18,19,20,22,12,13,24,23,14,16,21,15,1,2,10,8,9,6,7,4,5,3/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:38ClClSOOO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s3;s3;;;s8s9;;s4s11;s5s11;s4;s5;s3;s14;s14;s16s17;s16s18;s1s15;s15;s10;s21s23;s22s23;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11699.inp" -scrdir="/scratch/" chk=000278699.chk nprocshared=4 mem=3GB #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 000278699 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 35 35 32 16 16 16 16 16 16 14 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 5 5 8 9 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 25 21 3 6 7 16 12 14 13 15 10 10 23 12 13 26 27 28 29 30 31 17 18 21 22 19 20 19 32 20 33 34 35 24 25 36 24 25 37 38 1.7079 2.1214 1.4294 1.4291 1.6976 1.4697 1.3605 1.4707 1.3578 1.2208 1.2197 1.4723 1.5238 1.5238 1.1144 1.1136 1.1034 1.105 1.1032 1.1043 1.4061 1.4162 1.4219 1.4043 1.4027 1.4099 1.3925 1.0859 1.3842 1.089 1.0987 1.0984 1.3856 1.3934 1.0872 1.41 1.4043 1.0989 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 2 6 6 7 12 13 8 8 9 12 12 12 13 13 26 4 4 4 11 11 28 5 5 5 11 11 30 4 4 17 5 5 21 3 3 19 14 14 19 14 14 20 16 16 17 16 16 18 1 1 15 15 15 25 10 10 24 21 21 23 22 22 23 3 3 3 3 3 3 4 5 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 7 16 7 16 16 14 15 9 23 23 13 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 17 18 18 21 22 22 19 20 20 19 32 32 20 33 33 17 34 34 18 35 35 15 24 24 25 36 36 24 25 25 23 37 37 23 38 38 104.4452 104.4797 99.2217 122.2362 111.505 111.6871 119.0393 118.8651 124.9297 117.41 117.6603 112.5936 109.1605 109.7461 109.5691 109.3336 106.2377 102.8246 108.1198 108.9387 112.6369 112.8666 110.9846 102.3199 108.3606 108.7425 112.6827 113.0319 111.1746 125.3792 112.943 121.6777 113.3749 126.0869 120.5381 120.2207 119.881 119.8976 118.3952 121.7425 119.8616 118.685 119.4736 121.8414 120.8225 119.8724 119.3044 120.5213 119.7489 119.729 119.1978 120.5715 120.2307 119.159 121.2932 119.5477 119.2073 119.5484 121.2443 118.7912 121.2151 119.9937 120.0364 120.5209 119.4428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 6 7 7 14 14 14 12 12 15 15 15 13 13 8 8 9 9 13 13 13 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 4 4 18 18 4 4 17 17 5 5 22 22 5 5 21 21 3 3 20 20 3 3 19 19 14 14 32 32 14 14 33 33 1 1 15 15 15 15 36 36 10 10 25 25 10 10 24 24 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 16 16 16 16 16 16 12 12 12 14 14 13 13 13 15 15 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 19 20 19 20 19 20 11 28 29 17 18 11 30 31 21 22 24 25 24 25 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 19 32 19 32 20 33 20 33 1 24 1 24 25 36 25 36 17 34 17 34 18 35 18 35 16 34 16 34 16 35 16 35 23 37 23 37 23 38 23 38 21 37 21 37 22 38 22 38 89.6101 -90.0695 -19.9989 160.3215 -160.6852 19.6352 -177.9395 62.7313 -57.9759 0.1928 -179.6613 -179.4285 61.3377 -59.6271 179.5035 -0.6185 179.822 -0.1726 -0.1175 179.8879 79.7521 -164.1111 -37.4579 -158.3334 -42.1966 84.4565 -42.2779 73.8588 -159.488 75.8249 -168.0246 -40.9332 -45.8579 70.2926 -162.616 -161.9121 -45.7616 81.3298 179.844 0.1343 -0.3138 179.9765 -179.8591 0.1043 0.2806 -179.756 -0.2923 179.6926 179.8222 -0.193 -179.7123 0.3463 0.1577 -179.7837 -179.7038 0.5851 -0.0242 -179.7353 179.6696 -0.6346 -0.011 179.6847 0.1826 179.8953 179.8979 -0.3894 -0.1136 -179.8094 179.9239 0.2281 -179.9565 0.0349 0.0589 -179.9497 0.0077 179.9911 179.9501 -0.0664 -179.8869 0.1216 0.1076 -179.8839 179.8521 -0.1316 -0.1424 179.8739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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 38 38 38 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= 17766 NPrTT= 88971 LenC2= 12691 LenP2D= 38136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.17D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00361 0.00467 0.00735 0.00771 0.00924 0.01628 0.01898 0.01917 0.01979 0.01992 0.02017 0.02036 0.02056 0.02059 0.02078 0.02094 0.02107 0.02114 0.02120 0.02127 0.02132 0.02159 0.02178 0.02214 0.02545 0.03657 0.04941 0.05532 0.05630 0.05747 0.06035 0.08390 0.09821 0.10235 0.10888 0.11167 0.12563 0.13427 0.13534 0.13562 0.15958 0.15980 0.15981 0.16001 0.16005 0.16052 0.16060 0.17139 0.21609 0.21997 0.22021 0.22191 0.23023 0.23152 0.23388 0.24003 0.24326 0.24606 0.24725 0.24949 0.24998 0.25000 0.25000 0.25031 0.25061 0.25271 0.25471 0.26880 0.28620 0.29996 0.31541 0.32148 0.32407 0.32773 0.33169 0.33262 0.33313 0.33328 0.33801 0.33828 0.33870 0.33933 0.34499 0.35088 0.35115 0.35205 0.35681 0.35842 0.38541 0.40190 0.40519 0.41609 0.41958 0.43980 0.44279 0.44552 0.45509 0.45805 0.46084 0.47572 0.49052 0.53440 0.53898 0.62894 0.91656 0.95311 1.05814 RFO step: Lambda=-1.60875075D-07. 1 2 3 0.00174195 0.00000156 0.00000000 0.00000124 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 3.41997 4.58981 3.05951 3.05900 3.51603 2.80421 2.62746 2.80252 2.61443 2.44301 2.44188 2.79140 2.89004 2.89028 2.08926 2.08939 2.09218 2.09072 2.09201 2.09095 2.68628 2.68738 2.69444 2.68503 2.65305 2.66269 2.66263 2.06465 2.65183 2.06616 2.06800 2.06743 2.64105 2.65656 2.06507 2.67350 2.66466 2.06487 2.06496 1.86292 1.86557 1.74912 2.12602 1.91092 1.91038 2.07067 2.07592 2.16674 2.05695 2.05949 1.97102 1.89368 1.91128 1.90769 1.89696 1.88118 1.85693 1.90595 1.91267 1.93540 1.93355 1.91821 1.84965 1.90877 1.90929 1.93771 1.93835 1.91865 2.16648 2.00978 2.10691 2.03556 2.17479 2.07284 2.06109 2.06229 2.15979 2.08647 2.11853 2.07817 2.09641 2.07485 2.11192 2.06202 2.10819 2.11283 2.05454 2.11083 2.11761 2.07776 2.08574 2.11968 2.10380 2.09657 2.08281 2.07309 2.08441 2.12569 2.06568 2.12522 2.09229 2.07868 2.12137 2.08313 1.56448 -1.57205 -0.38984 2.75682 -2.76162 0.38504 -3.13648 1.05685 -1.04520 0.00397 -3.13123 -3.12035 1.07288 -1.02936 3.12053 -0.02358 -3.14025 0.00148 0.00235 -3.13910 1.13212 -3.08045 -0.94555 -3.03338 -0.96276 1.17214 -0.98433 1.08628 -3.06201 1.09814 -3.11414 -0.97374 -1.01160 1.05931 -3.08348 -3.06050 -0.98960 1.15081 -3.14115 0.00685 -0.00629 -3.14148 -3.14134 0.00036 0.00641 -3.13507 -0.00743 3.13603 3.13652 -0.00320 -3.13647 0.00485 0.00255 -3.13931 3.12438 0.00110 -0.02259 3.13732 -3.12439 -0.00415 0.02258 -3.14036 0.01373 3.13696 -3.13411 -0.01089 -0.01384 -3.13399 3.12764 0.00749 -3.13856 0.00180 0.00115 3.14152 0.00008 3.14149 -3.14124 0.00017 -3.13985 0.00294 0.00160 -3.13879 3.13924 -0.00218 -0.00222 3.13955 0.00002 0.00003 -0.00003 -0.00002 0.00018 -0.00001 0.00004 0.00002 -0.00003 -0.00001 0.00000 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00005 0.00001 -0.00005 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00002 0.00004 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00025 0.00014 0.00016 -0.00007 -0.00011 -0.00003 -0.00007 0.00006 0.00014 0.00003 0.00010 0.00014 0.00027 0.00002 0.00015 -0.00012 -0.00027 0.00000 -0.00015 0.00004 -0.00009 0.00008 -0.00005 -0.00008 0.00008 -0.00010 0.00005 0.00001 -0.00003 0.00005 0.00001 0.00003 0.00002 -0.00004 -0.00006 -0.00002 0.00002 0.00001 0.00005 -0.00002 0.00000 -0.00005 -0.00004 0.00010 0.00009 0.00015 0.00012 -0.00008 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00022 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00007 0.00003 -0.00001 0.00002 -0.00052 0.00010 0.00010 0.00030 0.00023 -0.00026 -0.00001 -0.00007 -0.00002 0.00003 -0.00001 -0.00011 0.00027 -0.00017 -0.00011 0.00019 -0.00007 -0.00015 0.00002 0.00009 0.00024 0.00000 -0.00020 -0.00009 0.00012 -0.00014 0.00010 0.00018 -0.00017 -0.00007 0.00000 0.00007 0.00005 -0.00006 0.00002 0.00003 -0.00010 0.00008 -0.00004 -0.00003 0.00006 -0.00003 0.00001 0.00002 -0.00003 0.00010 -0.00007 -0.00004 -0.00005 0.00009 0.00004 -0.00011 0.00007 -0.00008 0.00005 0.00003 0.00004 0.00002 -0.00006 -0.00005 0.00003 0.00003 0.00010 -0.00001 -0.00009 -0.00384 -0.00380 -0.00339 -0.00334 -0.00377 -0.00373 0.00065 0.00044 0.00062 -0.00003 -0.00007 0.00054 0.00041 0.00062 0.00030 0.00033 -0.00005 -0.00010 -0.00015 -0.00021 0.00130 0.00137 0.00128 0.00129 0.00135 0.00126 0.00126 0.00132 0.00123 0.00018 0.00032 0.00031 -0.00002 0.00013 0.00011 0.00002 0.00017 0.00015 -0.00010 -0.00014 -0.00005 -0.00009 0.00008 0.00009 0.00003 0.00005 0.00002 -0.00004 -0.00002 -0.00007 0.00002 0.00015 0.00005 0.00019 0.00006 0.00014 0.00001 0.00010 -0.00007 0.00000 -0.00003 0.00005 0.00003 -0.00006 0.00007 -0.00002 0.00000 -0.00007 -0.00001 -0.00008 -0.00002 -0.00006 0.00003 -0.00001 -0.00001 -0.00001 -0.00014 -0.00014 -0.00004 0.00000 0.00002 0.00006 0.00003 0.00003 -0.00003 -0.00003 3.42008 4.58990 3.05966 3.05913 3.51594 2.80421 2.62749 2.80254 2.61442 2.44303 2.44190 2.79118 2.89000 2.89030 2.08925 2.08939 2.09218 2.09074 2.09200 2.09099 2.68627 2.68737 2.69441 2.68501 2.65305 2.66268 2.66265 2.06466 2.65186 2.06615 2.06799 2.06743 2.64104 2.65654 2.06509 2.67356 2.66469 2.06486 2.06497 1.86240 1.86567 1.74923 2.12632 1.91114 1.91012 2.07066 2.07586 2.16673 2.05698 2.05948 1.97092 1.89395 1.91111 1.90758 1.89715 1.88111 1.85679 1.90596 1.91276 1.93564 1.93355 1.91801 1.84956 1.90889 1.90915 1.93781 1.93853 1.91848 2.16641 2.00978 2.10698 2.03561 2.17472 2.07285 2.06112 2.06218 2.15987 2.08643 2.11850 2.07824 2.09639 2.07486 2.11194 2.06198 2.10830 2.11276 2.05450 2.11078 2.11770 2.07780 2.08563 2.11975 2.10373 2.09662 2.08283 2.07313 2.08443 2.12563 2.06563 2.12525 2.09231 2.07878 2.12136 2.08304 1.56064 -1.57585 -0.39323 2.75347 -2.76539 0.38131 -3.13583 1.05729 -1.04458 0.00394 -3.13130 -3.11981 1.07328 -1.02874 3.12083 -0.02324 -3.14030 0.00138 0.00220 -3.13931 1.13342 -3.07908 -0.94427 -3.03209 -0.96141 1.17340 -0.98308 1.08760 -3.06077 1.09832 -3.11382 -0.97343 -1.01162 1.05944 -3.08336 -3.06048 -0.98943 1.15096 -3.14124 0.00671 -0.00634 -3.14157 -3.14127 0.00045 0.00645 -3.13503 -0.00742 3.13599 3.13651 -0.00327 -3.13645 0.00500 0.00261 -3.13913 3.12444 0.00125 -0.02258 3.13742 -3.12446 -0.00415 0.02255 -3.14032 0.01376 3.13690 -3.13405 -0.01091 -0.01383 -3.13406 3.12763 0.00741 -3.13858 0.00174 0.00119 3.14151 0.00007 3.14148 -3.14138 0.00003 -3.13989 0.00295 0.00162 -3.13873 3.13926 -0.00215 -0.00225 3.13953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000020 0.009175 0.001742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.263644e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 5 5 8 9 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 25 21 3 6 7 16 12 14 13 15 10 10 23 12 13 26 27 28 29 30 31 17 18 21 22 19 20 19 32 20 33 34 35 24 25 36 24 25 37 38 1.8098 2.4288 1.619 1.6188 1.8606 1.4839 1.3904 1.483 1.3835 1.2928 1.2922 1.4771 1.5293 1.5295 1.1056 1.1057 1.1071 1.1064 1.107 1.1065 1.4215 1.4221 1.4258 1.4209 1.4039 1.409 1.409 1.0926 1.4033 1.0934 1.0943 1.094 1.3976 1.4058 1.0928 1.4148 1.4101 1.0927 1.0927 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 2 6 6 7 12 13 8 8 9 12 12 12 13 13 26 4 4 4 11 11 28 5 5 5 11 11 30 4 4 17 5 5 21 3 3 19 14 14 19 14 14 20 16 16 17 16 16 18 1 1 15 15 15 25 10 10 24 21 21 23 22 22 23 3 3 3 3 3 3 4 5 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 7 16 7 16 16 14 15 9 23 23 13 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 17 18 18 21 22 22 19 20 20 19 32 32 20 33 33 17 34 34 18 35 35 15 24 24 25 36 36 24 25 25 23 37 37 23 38 38 106.7375 106.8891 100.2174 121.8118 109.4874 109.4566 118.6407 118.9417 124.1452 117.8546 118.0001 112.9314 108.4999 109.5083 109.3026 108.688 107.7837 106.3944 109.2028 109.5877 110.8904 110.7844 109.9054 105.9772 109.3642 109.3941 111.0224 111.0593 109.9303 124.1302 115.1517 120.7171 116.6291 124.6061 118.7647 118.0918 118.1604 123.7471 119.5457 121.3827 119.0706 120.1157 118.8803 121.004 118.1448 120.7906 121.0561 117.7165 120.9416 121.3302 119.0471 119.5043 121.4485 120.5391 120.1247 119.3362 118.7794 119.4277 121.7929 118.3547 121.7661 119.8791 119.0997 121.5457 119.3545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 6 7 7 14 14 14 12 12 15 15 15 13 13 8 8 9 9 13 13 13 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 4 4 18 18 4 4 17 17 5 5 22 22 5 5 21 21 3 3 20 20 3 3 19 19 14 14 32 32 14 14 33 33 1 1 15 15 15 15 36 36 10 10 25 25 10 10 24 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 16 16 16 16 16 16 12 12 12 14 14 13 13 13 15 15 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 19 20 19 20 19 20 11 28 29 17 18 11 30 31 21 22 24 25 24 25 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 19 32 19 32 20 33 20 33 1 24 1 24 25 36 25 36 17 34 17 34 18 35 18 35 16 34 16 34 16 35 16 35 23 37 23 37 23 38 23 38 21 37 21 37 22 38 22 89.6381 -90.0717 -22.3364 157.9539 -158.2292 22.0611 -179.7073 60.5528 -59.8855 0.2274 -179.4061 -178.7831 61.4715 -58.9779 178.7933 -1.3509 -179.9231 0.0848 0.1347 -179.8574 64.8658 -176.4967 -54.1762 -173.7996 -55.1621 67.1584 -56.3981 62.2394 -175.4401 62.9188 -178.4271 -55.7911 -57.9603 60.6938 -176.6702 -175.3538 -56.6996 65.9364 -179.9744 0.3925 -0.3603 -179.9934 -179.9855 0.0206 0.3673 -179.6265 -0.4259 179.6813 179.7095 -0.1833 -179.7067 0.2777 0.1463 -179.8694 179.0136 0.0632 -1.2941 179.7555 -179.0141 -0.2375 1.2938 -179.9296 0.7869 179.7344 -179.5714 -0.6239 -0.7929 -179.5645 179.2008 0.4292 -179.8263 0.1034 0.066 179.9957 0.0044 179.9941 -179.9801 0.0096 -179.9002 0.1687 0.0917 -179.8394 179.8649 -0.125 -0.1269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.1345999999998 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0.01627 0.12330 -0.12263 1.17438 0.81392 0.78061 0.22363 0.80081 0.80188 0.95838 0.06872 0.07780 -0.21826 1.17414 0.81394 0.74351 0.54919 0.86814 0.87864 0.95598 -0.00910 0.16101 0.03754 1.17426 0.81414 0.74771 0.51546 0.89081 0.83963 0.93190 0.07837 0.18768 0.14641 1.17432 0.81408 0.75122 0.54666 0.88874 0.82964 0.92389 0.10606 0.19008 0.13577 1.17438 0.81398 0.75285 0.56077 0.87932 0.79495 0.93876 0.04679 0.15084 0.08038 1.17438 0.81403 0.75560 0.52979 0.88022 0.79149 0.94420 0.02989 0.13029 0.12054 1.17427 0.81392 0.73975 0.69375 0.89507 0.89270 0.84083 0.15458 0.18041 -0.02315 1.17427 0.81414 0.74689 0.51686 0.87189 0.86115 0.92830 0.11020 0.14704 0.12374 1.17432 0.81400 0.76508 0.35750 0.82078 0.82945 0.94913 0.07970 0.11128 -0.27323 1.17434 0.81401 0.75206 0.54392 0.84450 0.82893 0.95682 0.13568 0.15043 0.15572 1.17436 0.81401 0.75216 0.57661 0.85137 0.82818 0.94313 0.16248 0.16979 0.11218 0.50333 0.26500 0.50374 0.26762 0.51560 0.24699 0.51216 0.24609 0.51545 0.24743 0.51263 0.24949 0.51654 0.21083 0.51111 0.21724 0.50684 0.21519 0.50709 0.21258 0.51635 0.21523 0.50045 0.19379 0.50449 0.21019 2.5300 -7.8918 -0.9313 8.3396 -261.7502 -170.3040 -164.8725 -4.1093 -21.1374 2.6443 -62.7746 28.6716 34.1030 -4.1093 -21.1374 2.6443 355.7615 -0.5048 -21.7792 40.1382 -228.5503 16.7380 71.5539 1.1790 -5.1066 -23.8857 -27694.0032 -2798.4840 -2384.0273 -370.3257 -3128.9859 10.5552 100.9648 -2313.7187 139.1963 -4665.5081 -4308.8662 -906.1647 18.9974 -855.0208 56.0384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.1345999999998 AuxInfo=1/0/N:11,25,17,18,19,20,22,12,13,24,23,14,16,21,15,1,10,8,9,6,7,4,5,3;2/E:(3,4)(5,6)(18,19)(20,21);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,24.3;/rA:38ClCl0S3OOO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s3;;;s8s9;;s4s11;s5s11;s4;s5;s3;s14;s14;s16s17;s16s18;s1s15;s15;s10;s21s23;s22s23;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.226485 0.000000 9.603498 2.428824 0.000000 5.707123 6.895352 6.019754 0.000000 2.944974 9.034474 8.908025 3.609709 0.000000 9.968759 3.284106 1.619024 6.753179 9.549409 0.000000 10.828481 3.286945 1.618755 6.707925 9.823154 2.829243 0.000000 6.415896 11.999419 12.944221 9.111386 6.398752 13.953033 13.626615 0.000000 5.329582 11.683680 12.786075 9.312231 6.360214 13.588959 13.698508 2.283932 0.000000 5.263997 11.400878 12.352418 8.561588 5.671228 13.250490 13.164895 1.292785 1.292188 0.000000 4.916062 9.094385 8.323950 2.412881 2.405692 8.877562 9.095607 8.562054 8.740771 7.972902 0.000000 4.848698 7.748432 6.924459 1.483923 2.933777 7.393017 7.815045 9.090331 9.059383 8.403900 1.529341 0.000000 4.415457 9.215780 8.789274 2.963067 1.483032 9.526928 9.514291 7.089273 7.445048 6.582064 1.529470 2.549687 0.000000 6.264857 5.610163 4.632822 1.390394 4.654236 5.389649 5.390937 9.805732 9.883772 9.221096 3.726798 2.472470 4.254105 0.000000 2.795359 9.360875 9.555012 4.649075 1.383495 10.298287 10.444973 5.028157 5.026706 4.290680 3.716254 4.215927 2.469661 5.573167 0.000000 8.106683 3.311230 1.860601 4.159648 7.140152 2.844805 2.844057 11.556516 11.477375 10.960699 6.471829 5.098366 6.950658 2.772268 7.866181 0.000000 6.179382 5.132036 4.121527 2.484311 5.179889 4.508687 5.228468 10.468184 10.248018 9.743369 4.398255 2.901966 5.091614 1.421517 6.130888 2.412988 0.000000 7.339022 5.132768 4.117203 2.374095 5.612649 5.222658 4.505541 10.091195 10.380300 9.647077 4.772470 3.745507 5.073469 1.422103 6.348281 2.407041 2.471496 0.000000 7.184408 3.990937 2.809435 3.746738 6.461072 3.121071 4.091921 11.336166 11.055652 10.615905 5.798899 4.310329 6.427557 2.445681 7.296627 1.403934 1.409003 2.842742 0.000000 8.205038 4.000572 2.814560 3.673655 6.811714 4.097062 3.122692 10.985313 11.176833 10.525033 6.086122 4.918662 6.410342 2.448302 7.478395 1.409036 2.852331 1.403286 2.480785 0.000000 1.809772 9.469436 9.920212 5.594773 2.390687 10.553860 10.951447 4.788908 4.163400 3.762417 4.781811 5.038770 3.758390 6.321914 1.425836 8.348188 6.618386 7.165064 7.673507 8.149284 0.000000 4.114049 9.882350 10.132239 5.215017 2.483085 11.045079 10.849509 4.180453 4.802770 3.778144 4.403914 5.083160 2.911088 6.179574 1.420857 8.457397 6.968039 6.698861 8.092245 7.858054 2.449823 0.000000 4.088908 10.545964 11.282788 7.164974 4.194493 12.143550 12.124904 2.374387 2.375692 1.477143 6.502140 6.947671 5.132867 7.891562 2.813542 9.792918 8.427621 8.409470 9.383974 9.365283 2.415132 2.427477 0.000000 2.778460 10.072443 10.787952 6.796490 3.688002 11.489233 11.785259 3.648139 2.766684 2.489115 6.093101 6.374637 4.931070 7.455703 2.462842 9.310770 7.777487 8.160349 8.731901 9.073735 1.397585 2.839239 1.414753 0.000000 4.631303 10.464795 10.986749 6.487781 3.748575 11.947934 11.692001 2.775283 3.649933 2.493395 5.802008 6.413079 4.316514 7.337039 2.454581 9.411770 8.082023 7.753253 9.107310 8.813142 2.821581 1.405789 1.410078 2.468174 0.000000 4.728345 9.842970 9.072679 3.373260 2.616780 9.478491 9.941279 8.855784 8.867943 8.185867 1.105591 2.152725 2.163223 4.584262 3.944332 7.248885 5.015089 5.745625 6.421179 7.005982 4.834291 4.792541 6.718834 6.177914 6.148256 0.000000 6.008637 9.506432 8.524081 2.615522 3.370385 9.124981 9.133386 9.209191 9.590394 8.736056 1.105659 2.165805 2.155331 3.947401 4.581520 6.678125 4.790411 4.804289 6.145295 6.153472 5.760260 5.031542 7.287432 7.019870 6.434366 1.786482 0.000000 5.538760 7.967658 6.874654 2.123326 3.900123 7.142574 7.792678 10.161386 10.051099 9.441792 2.184523 1.107133 3.509020 2.765955 5.228313 5.120524 2.862556 4.082232 4.207201 5.117757 5.965705 6.147459 7.981811 7.331144 7.484669 2.470918 2.532052 0.000000 3.898950 7.415468 6.885266 2.127640 2.561069 7.294598 7.939165 8.604664 8.341475 7.805034 2.182598 1.106359 2.772746 2.766943 3.740994 5.125711 2.855051 4.091352 4.201253 5.124351 4.302063 4.812851 6.372442 5.639293 6.043137 2.548051 3.091058 1.812138 0.000000 4.953305 10.276544 9.836328 3.937137 2.124538 10.595877 10.496088 6.952707 7.499756 6.560581 2.186235 3.510608 1.107043 5.274375 2.774378 7.992853 6.159804 6.011265 7.503849 7.378689 4.108001 2.878963 5.168330 5.144823 4.222025 2.520833 2.485709 4.351752 3.804222 0.000000 4.931466 8.589074 8.218977 2.612137 2.124497 9.112087 8.824211 6.930075 7.474336 6.536109 2.186277 2.789255 1.106483 3.808202 2.757327 6.407576 4.853247 4.366689 6.089408 5.705234 4.085290 2.862545 5.144122 5.119369 4.201618 3.092234 2.546711 3.824072 3.063350 1.812441 0.000000 5.599786 5.876211 4.971492 2.779176 4.869348 5.091464 6.191704 10.474758 10.087275 9.655863 4.117535 2.596058 4.950555 2.198175 5.910858 3.402867 1.092566 3.467971 2.162167 3.944863 6.284862 6.920365 8.307020 7.515125 8.060937 4.513838 4.651518 2.378281 2.357905 6.003050 4.949519 0.000000 7.659424 5.906247 4.992520 2.558905 5.615879 6.203949 5.121867 9.776868 10.303598 9.461079 4.752476 4.041260 4.872731 2.172505 6.269470 3.412596 3.451453 1.093365 3.935726 2.178369 7.239035 6.399282 8.248749 8.176156 7.439064 5.810780 4.628514 4.506335 4.521077 5.685017 4.025246 4.359954 0.000000 7.445533 4.010354 2.925565 4.659386 7.092916 2.673891 4.410748 11.978275 11.512611 11.178786 6.509430 4.984110 7.203740 3.446732 7.928624 2.177513 2.184894 3.936812 1.094340 3.464770 8.152322 8.834597 9.970983 9.201031 9.817648 7.001262 6.925562 4.754160 4.746677 8.288492 6.967583 2.504494 5.029923 0.000000 9.112237 4.029428 2.934847 4.555353 7.647557 4.418406 2.678916 11.391190 11.717878 11.028310 6.953926 5.890053 7.176501 3.449430 8.221259 2.183463 3.946105 2.182360 3.464773 1.094038 8.927278 8.455864 9.941302 9.765791 9.335272 7.924316 6.937188 6.123734 6.135612 8.088413 6.370923 5.038569 2.535354 4.356441 0.000000 4.979506 10.026670 10.086306 4.921818 2.761833 11.068365 10.672661 4.830934 5.767899 4.653327 4.112293 4.948761 2.588876 5.986018 2.184392 8.368935 6.950729 6.391464 8.105423 7.626503 3.445252 1.092789 3.416715 3.932018 2.162344 4.633191 4.520640 6.000799 4.917704 2.368898 2.361991 6.996149 5.942159 8.937001 8.163684 0.000000 2.936091 10.364297 11.235954 7.616494 4.570477 11.854149 12.312937 3.976285 2.427058 2.692737 6.961229 7.132593 5.902694 8.173930 3.461703 9.853399 8.346553 8.913051 9.218848 9.734715 2.180623 3.931689 2.176168 1.092684 3.450489 6.968021 7.938207 8.030352 6.297628 6.154076 6.127044 8.024408 9.014979 9.583457 10.442254 5.024419 0.000000 5.723683 11.029239 11.573694 7.133191 4.660321 12.630097 12.160073 2.431727 3.974774 2.692318 6.514990 7.198155 4.990708 7.988158 3.454145 10.025135 8.845151 8.254849 9.840953 9.309258 3.913919 2.185784 2.166342 3.447561 1.092727 6.926886 7.018153 8.280858 6.929276 4.767895 4.749744 8.911432 7.818342 10.608547 9.730384 2.512966 4.335912 0.000000 0.2545857 0.0565625 0.0519711 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= 264 264 264 264 264 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 17766 NPrTT= 88971 LenC2= 12844 LenP2D= 38371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.53D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 259 262 263 263 263 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2400.94473468091 -2400.84092768595 0.103806994953 -2401.53893049772 -0.698002811770 -2401.59258512115 -0.053654623431 -2401.68640335927 -0.093818238120 -2401.67636604676 0.010037312511 -2401.70268627998 -0.026320233215 -2401.73085186080 -0.028165580825 -2401.73084309400 0.000008766798 -2401.73096310988 -0.000120015873 -2401.73098084628 -0.000017736405 -2401.73095651063 0.000024335653 -2401.73096088160 -0.000004370969 -2401.73095776122 0.000003120375 -2401.73096190130 -0.000004140074 -2401.73096234144 -0.000000440145 -2401.73096235608 -0.000000014637 -2401.73096235669 -0.000000000612 -2401.73096235678 -0.000000000085 -2401.73096235680 -0.000000000025 -2401.73096235685 -0.000000000051 -2401.73096236 21 2.396034704922e+03 -1.059374522584e+04 3.330982410788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 402653184 MDV= 402467899 LenX= 402467899 LenY= 402377458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.95359852e-01 -3.10486751e+00 -3.66400701e-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 36 37 38 17 17 16 8 8 8 8 8 8 7 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 -0.020765798 -0.016751022 0.040851539 0.029532891 0.073053406 -0.006650776 0.110925322 0.013821519 0.002533641 0.010921303 -0.004984795 -0.002252628 -0.009566537 -0.007007355 -0.001971049 -0.105442009 -0.003366015 0.180809034 -0.095610384 -0.040182982 -0.182111237 0.038920881 0.030990315 -0.083491578 0.025978309 0.027169361 0.090865819 -0.052564070 -0.047093326 -0.006261383 0.001950317 -0.015596006 0.000580295 0.000823633 -0.003393253 -0.006524242 -0.000683051 -0.003693577 0.007893265 -0.003250782 0.001529723 -0.011531890 0.004318663 0.004631928 0.009150729 0.059501181 -0.042096022 0.005692422 0.002253958 -0.001954219 0.000684041 -0.000962178 0.000221942 0.004327076 -0.011500624 0.008377003 0.012185905 -0.011264031 0.006050014 -0.015273419 0.017247473 0.013993543 -0.032218757 -0.002062006 -0.001860317 -0.002323620 -0.009740429 -0.008692004 -0.001223058 0.009875554 0.009076760 0.006624375 0.010942920 0.009363114 -0.008958319 0.001566403 0.004819302 -0.004671772 -0.002477014 0.004187900 0.004177980 0.001266872 -0.001099824 0.003772382 0.002123273 -0.001622472 0.003683016 -0.000678565 -0.001540376 -0.003605482 -0.001631182 -0.001517677 -0.003902000 0.001535423 -0.000783666 0.003959191 0.001528782 -0.001136284 -0.001303068 -0.000025457 -0.000272484 -0.002131269 -0.000124877 0.000117634 0.001977223 -0.001624410 -0.001631579 -0.002921439 -0.000636417 -0.000711493 -0.003736451 -0.000603335 -0.000416718 0.003295504 0.182111237 0.035360267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2401.84641749767 -2401.84645683850 -0.000039340830 -2401.84644401664 0.000012821869 -2401.84645736910 -0.000013352461 -2401.84645781797 -0.000000448870 -2401.84645786085 -0.000000042884 -2401.84645793918 -0.000000078330 -2401.84645794214 -0.000000002955 -2401.84645794224 -0.000000000100 -2401.84645794228 -0.000000000048 -2401.84645794226 0.000000000029 -2401.84645794 11 2.393316524711e+03 -1.050315642997e+04 3.287942108959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 402653184 MDV= 402467899 LenX= 402467899 LenY= 402377458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731651 -100.687693 -88.325564 -18.843021 -18.839534 -18.812901 -18.812726 -18.807320 -18.807134 -14.219324 -10.023983 -10.018802 -10.003416 -9.998729 -9.995288 -9.991507 -9.990558 -9.968264 -9.966385 -9.961019 -9.959251 -9.958454 -9.958171 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5.370125 5.381749 5.404240 13.857966 13.825201 13.887197 16.516745 16.515888 16.524164 16.572053 16.514540 16.539586 29.713459 34.687864 34.870658 57.409073 57.407892 57.405911 57.408000 57.408477 57.406723 57.397920 57.407404 57.394178 57.393596 57.381843 57.397319 57.399158 57.383651 57.384037 80.066716 105.858040 105.855361 105.852060 105.841917 105.841489 105.838377 495.280971 561.546937 561.952053 2.393316524711D+03 PT6494.200S 2018-03-25T05:09:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl S O O O O O O N 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 0.047843 -0.124511 0.897393 -0.245792 -0.238548 -0.484297 -0.483570 -0.187231 -0.185547 0.033856 -0.436092 -0.318187 -0.312726 0.391354 0.518131 -0.172992 -0.326377 -0.360468 -0.193022 -0.170438 -0.362127 -0.294488 0.371982 -0.356427 -0.384282 0.231670 0.228642 0.237411 0.241748 0.237125 0.237879 0.272631 0.271651 0.277972 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74384 1.22401 0.97483 1.00990 1.09324 0.92355 1.79661 1.80272 1.78791 0.22792 0.22733 0.22845 0.84379 0.92292 0.73497 0.84543 0.95089 0.66801 0.74388 1.22397 0.97443 1.01326 1.08570 0.94319 1.79874 1.78593 1.80095 0.22902 0.23087 0.22872 0.85610 0.67921 0.88629 0.97061 0.74948 1.01098 0.74108 1.22732 0.97823 1.00535 1.15263 0.62246 1.79709 1.79757 1.79571 0.20905 0.21070 0.20802 0.70183 0.68633 0.69759 0.43553 0.59594 0.23807 1.13232 0.85935 0.94360 0.91076 1.11106 1.18292 1.13772 0.30948 0.35925 0.32428 1.13232 0.85934 0.94505 0.90666 1.16963 1.11313 1.15029 0.35741 0.29303 0.32416 1.13291 0.85882 0.98985 1.01214 1.11685 1.13409 0.99065 0.41992 0.43971 0.36606 1.13292 0.85882 0.98996 1.01213 1.21782 1.16930 0.85433 0.47366 0.45842 0.29343 1.13276 0.85882 0.99141 0.93004 1.08573 1.21658 0.98300 0.34398 0.41263 0.25342 1.13277 0.85882 0.99167 0.93018 1.21264 1.09462 0.97773 0.41190 0.34611 0.24977 1.15966 0.83047 0.89427 0.64450 0.98218 0.98330 0.94469 0.23378 0.23189 0.07373 1.17424 0.81414 0.72395 0.65339 0.85527 0.89388 0.93547 0.05992 0.14176 0.19782 1.17442 0.81415 0.74706 0.63536 0.90707 0.90647 0.77048 0.12098 0.14456 0.08287 1.17442 0.81414 0.74793 0.63298 0.93601 0.86338 0.78322 0.14518 0.10930 0.08976 1.17449 0.81403 0.78230 0.28963 0.77870 0.79020 0.95521 0.03773 0.09498 -0.10825 1.17443 0.81396 0.77885 0.25696 0.80195 0.79856 0.93704 0.09287 0.01905 -0.18750 1.17442 0.81393 0.74874 0.61374 0.80648 0.82817 0.94944 0.03591 0.16034 0.00592 1.17431 0.81415 0.74930 0.52937 0.87187 0.84481 0.92166 0.06521 0.19967 0.14071 1.17435 0.81411 0.75179 0.55514 0.88172 0.82467 0.91977 0.12523 0.16286 0.14041 1.17439 0.81401 0.75450 0.56310 0.88026 0.79926 0.93093 0.08859 0.12177 0.07684 1.17439 0.81407 0.75729 0.53545 0.86218 0.81412 0.93530 0.01984 0.16182 0.10799 1.17441 0.81394 0.73504 0.74426 0.85787 0.90136 0.80105 0.14021 0.15033 -0.01928 1.17430 0.81415 0.74782 0.53060 0.85589 0.87797 0.90797 0.10413 0.15428 0.12131 1.17436 0.81402 0.76600 0.36054 0.82245 0.82186 0.94046 0.06108 0.05232 -0.21786 1.17436 0.81402 0.75466 0.54891 0.83080 0.85678 0.93560 0.13450 0.15464 0.15379 1.17438 0.81402 0.75363 0.57951 0.85167 0.83510 0.92731 0.17291 0.14783 0.12599 0.50717 0.26165 0.50733 0.26529 0.51412 0.25472 0.50994 0.23683 0.51391 0.25297 0.51065 0.24512 0.51358 0.21621 0.50906 0.22301 0.50580 0.20658 0.50584 0.20397 0.51412 0.21917 0.50087 0.18564 0.50528 0.20410 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl S O O O O O O N 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 -0.006328 -0.211322 0.899489 -0.270730 -0.251034 -0.461010 -0.460784 -0.208377 -0.206194 0.021527 -0.449834 -0.303409 -0.296325 0.390976 0.513828 -0.137089 -0.311052 -0.350045 -0.203663 -0.182440 -0.299176 -0.288434 0.404781 -0.358065 -0.382339 0.231172 0.227383 0.231159 0.253229 0.233115 0.244225 0.270219 0.267926 0.287621 0.290187 0.266710 0.313486 0.290617 0.00000 1.17021563e+00 -4.01455237e+00 -4.88239114e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9744 -10.2040 -1.2410 10.7008 -255.4049 -170.9483 -165.0283 -3.3607 -17.1978 1.4001 -58.2777 26.1789 32.0988 -3.3607 -17.1978 1.4001 387.2856 -118.5674 -42.3151 57.1325 -284.3894 16.5040 76.5346 -16.4444 -8.3701 -10.9518 -25168.7056 -3449.1454 -2164.3602 -135.8708 -2277.5052 122.6106 -5.5263 -1761.3794 48.3453 -4614.6748 -3877.5946 -987.8732 43.4808 -693.0775 103.1201 0 -2401.8464579 4.116E-9 4.04E-5 -43.3280634,19.4633622,23.8647012,-2.4986334,-12.7861366,1.040962 C01 [X(C15H13Cl2N1O6S1)] 1.1702156 -4.0145524 -0.4882391 @ -0.000006634 -0.000008149 0.000018598 0.000002895 0.000020674 0.000032087 -0.000229778 0.000047075 -0.000007471 0.000051367 -0.000044697 -0.000015393 0.000031513 0.000016147 0.000017619 0.000025550 0.000011770 -0.000002839 0.000049834 0.000020018 0.000016834 -0.000013329 0.000003587 0.000005101 -0.000010683 0.000001933 0.000009929 -0.000024773 -0.000062117 0.000003471 0.000009363 -0.000001896 0.000020943 -0.000002886 0.000001172 -0.000015639 -0.000024678 -0.000017726 -0.000031856 -0.000041405 0.000028876 0.000009219 -0.000030474 -0.000010456 -0.000005446 0.000205883 -0.000149081 0.000025985 0.000031349 -0.000014882 -0.000006954 0.000003351 -0.000001691 0.000005670 -0.000050222 0.000073829 0.000005427 -0.000049452 0.000022920 -0.000036240 0.000010119 0.000008788 -0.000013694 0.000011093 -0.000004913 -0.000010912 0.000095435 0.000095051 -0.000018343 -0.000024950 -0.000030222 0.000015460 -0.000043235 -0.000027115 0.000017025 0.000007925 -0.000010572 -0.000029725 -0.000006872 0.000009763 -0.000012390 -0.000011982 0.000016296 0.000006282 -0.000006004 -0.000005006 0.000011673 0.000004453 0.000009303 -0.000011211 0.000026593 0.000020283 -0.000010033 0.000004302 -0.000018152 -0.000000835 0.000004273 -0.000000894 -0.000000520 0.000007242 -0.000014306 0.000004563 -0.000006216 0.000000276 0.000010028 -0.000005450 0.000006330 -0.000010498 -0.000001787 -0.000003967 0.000006455 0.000008270 0.000011751 -0.000002372 393.1345999999998 AuxInfo=1/0/N:11,25,17,18,19,20,22,12,13,24,23,14,16,21,15,1,10,8,9,6,7,4,5,3;2/E:(3,4)(5,6)(18,19)(20,21);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,24.3;/rA:38ClCl0S3OOO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s3;;;s8s9;;s4s11;s5s11;s4;s5;s3;s14;s14;s16s17;s16s18;s1s15;s15;s10;s21s23;s22s23;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000278699 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H13Cl2NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 393.1345999999998 0 1 AuxInfo=1/0/N:11,25,17,18,19,20,22,12,13,24,23,14,16,21,15,1,10,8,9,6,7,4,5,3;2/E:(3,4)(5,6)(18,19)(20,21);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,24.3;/rA:38ClCl0S3OOO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s3;;;s8s9;;s4s11;s5s11;s4;s5;s3;s14;s14;s16s17;s16s18;s1s15;s15;s10;s21s23;s22s23;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12474.inp" -scrdir="/scratch/" chk=000278699-Freq.chk nprocshared=4 mem=3GB #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 000278699 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 35 35 32 16 16 16 16 16 16 14 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000064 0.128558 0.027567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.642361e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2420.0513190958 300 688 300 104 104 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.1345999999998 AuxInfo=1/0/N:11,25,17,18,19,20,22,12,13,24,23,14,16,21,15,1,10,8,9,6,7,4,5,3;2/E:(3,4)(5,6)(18,19)(20,21);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,24.3;/rA:38ClCl0S3OOO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s3;;;s8s9;;s4s11;s5s11;s4;s5;s3;s14;s14;s16s17;s16s18;s1s15;s15;s10;s21s23;s22s23;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.226485 0.000000 9.603498 2.428824 0.000000 5.707123 6.895351 6.019753 0.000000 2.944974 9.034474 8.908024 3.609709 0.000000 9.968759 3.284105 1.619024 6.753179 9.549409 0.000000 10.828482 3.286945 1.618755 6.707925 9.823154 2.829243 0.000000 6.415896 11.999419 12.944222 9.111387 6.398753 13.953033 13.626616 0.000000 5.329582 11.683679 12.786075 9.312232 6.360214 13.588958 13.698509 2.283932 0.000000 5.263997 11.400878 12.352418 8.561589 5.671229 13.250489 13.164895 1.292785 1.292188 0.000000 4.916062 9.094384 8.323949 2.412881 2.405691 8.877562 9.095608 8.562053 8.740770 7.972901 0.000000 4.848698 7.748432 6.924459 1.483924 2.933777 7.393017 7.815046 9.090331 9.059383 8.403900 1.529341 0.000000 4.415457 9.215779 8.789274 2.963067 1.483032 9.526927 9.514291 7.089273 7.445048 6.582064 1.529469 2.549687 0.000000 6.264858 5.610163 4.632822 1.390393 4.654236 5.389648 5.390937 9.805733 9.883772 9.221096 3.726798 2.472470 4.254105 0.000000 2.795359 9.360874 9.555011 4.649075 1.383495 10.298287 10.444973 5.028157 5.026706 4.290680 3.716253 4.215927 2.469660 5.573167 0.000000 8.106683 3.311230 1.860600 4.159648 7.140152 2.844805 2.844058 11.556516 11.477375 10.960699 6.471829 5.098366 6.950658 2.772268 7.866180 0.000000 6.179384 5.132036 4.121527 2.484311 5.179889 4.508687 5.228468 10.468184 10.248019 9.743370 4.398255 2.901966 5.091614 1.421517 6.130888 2.412988 0.000000 7.339023 5.132768 4.117203 2.374095 5.612649 5.222658 4.505542 10.091196 10.380300 9.647077 4.772470 3.745507 5.073469 1.422103 6.348281 2.407042 2.471496 0.000000 7.184408 3.990937 2.809435 3.746738 6.461072 3.121071 4.091921 11.336166 11.055652 10.615905 5.798899 4.310329 6.427557 2.445681 7.296627 1.403934 1.409003 2.842742 0.000000 8.205039 4.000572 2.814560 3.673654 6.811714 4.097062 3.122693 10.985313 11.176834 10.525033 6.086123 4.918663 6.410342 2.448302 7.478395 1.409036 2.852331 1.403286 2.480786 0.000000 1.809772 9.469435 9.920211 5.594773 2.390687 10.553859 10.951447 4.788908 4.163400 3.762418 4.781811 5.038770 3.758389 6.321914 1.425836 8.348188 6.618386 7.165064 7.673507 8.149285 0.000000 4.114049 9.882350 10.132239 5.215018 2.483086 11.045079 10.849510 4.180452 4.802769 3.778144 4.403914 5.083160 2.911088 6.179575 1.420857 8.457397 6.968040 6.698862 8.092245 7.858055 2.449823 0.000000 4.088907 10.545963 11.282787 7.164974 4.194493 12.143550 12.124904 2.374387 2.375693 1.477144 6.502139 6.947670 5.132866 7.891562 2.813542 9.792918 8.427621 8.409470 9.383973 9.365283 2.415132 2.427476 0.000000 2.778460 10.072443 10.787952 6.796491 3.688002 11.489233 11.785260 3.648139 2.766685 2.489115 6.093100 6.374637 4.931070 7.455704 2.462842 9.310770 7.777488 8.160350 8.731901 9.073735 1.397586 2.839239 1.414752 0.000000 4.631303 10.464795 10.986749 6.487782 3.748576 11.947934 11.692002 2.775283 3.649933 2.493395 5.802008 6.413079 4.316514 7.337040 2.454581 9.411770 8.082024 7.753253 9.107310 8.813142 2.821581 1.405789 1.410078 2.468174 0.000000 4.728345 9.842970 9.072679 3.373260 2.616779 9.478491 9.941280 8.855783 8.867942 8.185867 1.105591 2.152725 2.163223 4.584262 3.944332 7.248885 5.015089 5.745625 6.421179 7.005983 4.834291 4.792541 6.718833 6.177913 6.148256 0.000000 6.008637 9.506432 8.524081 2.615523 3.370385 9.124981 9.133387 9.209191 9.590394 8.736056 1.105659 2.165806 2.155330 3.947401 4.581520 6.678125 4.790412 4.804289 6.145295 6.153473 5.760259 5.031542 7.287432 7.019869 6.434366 1.786482 0.000000 5.538760 7.967658 6.874653 2.123326 3.900123 7.142573 7.792679 10.161387 10.051099 9.441793 2.184523 1.107133 3.509020 2.765955 5.228313 5.120523 2.862556 4.082232 4.207201 5.117757 5.965706 6.147460 7.981812 7.331145 7.484670 2.470919 2.532052 0.000000 3.898951 7.415468 6.885265 2.127640 2.561068 7.294598 7.939165 8.604665 8.341476 7.805035 2.182597 1.106358 2.772746 2.766942 3.740994 5.125711 2.855052 4.091352 4.201253 5.124351 4.302063 4.812851 6.372442 5.639294 6.043138 2.548051 3.091058 1.812138 0.000000 4.953305 10.276543 9.836327 3.937138 2.124539 10.595877 10.496089 6.952707 7.499757 6.560582 2.186235 3.510608 1.107043 5.274375 2.774378 7.992852 6.159804 6.011265 7.503849 7.378689 4.108002 2.878963 5.168330 5.144823 4.222026 2.520833 2.485709 4.351752 3.804222 0.000000 4.931465 8.589074 8.218978 2.612138 2.124498 9.112088 8.824212 6.930075 7.474336 6.536110 2.186277 2.789256 1.106482 3.808202 2.757327 6.407576 4.853248 4.366689 6.089408 5.705235 4.085289 2.862545 5.144122 5.119369 4.201618 3.092233 2.546711 3.824072 3.063350 1.812440 0.000000 5.599786 5.876211 4.971492 2.779176 4.869347 5.091465 6.191705 10.474758 10.087275 9.655863 4.117535 2.596058 4.950554 2.198175 5.910858 3.402867 1.092566 3.467972 2.162168 3.944864 6.284861 6.920365 8.307019 7.515125 8.060937 4.513838 4.651518 2.378281 2.357904 6.003050 4.949519 0.000000 7.659424 5.906247 4.992519 2.558905 5.615879 6.203949 5.121867 9.776869 10.303598 9.461079 4.752477 4.041261 4.872731 2.172506 6.269470 3.412596 3.451453 1.093365 3.935726 2.178369 7.239035 6.399283 8.248749 8.176156 7.439064 5.810781 4.628515 4.506335 4.521077 5.685017 4.025247 4.359955 0.000000 7.445534 4.010354 2.925565 4.659386 7.092916 2.673891 4.410749 11.978276 11.512612 11.178786 6.509430 4.984111 7.203740 3.446733 7.928624 2.177513 2.184894 3.936813 1.094340 3.464770 8.152322 8.834597 9.970983 9.201031 9.817649 7.001263 6.925562 4.754160 4.746677 8.288493 6.967584 2.504495 5.029924 0.000000 9.112238 4.029428 2.934847 4.555353 7.647558 4.418405 2.678916 11.391191 11.717878 11.028310 6.953926 5.890053 7.176501 3.449430 8.221259 2.183463 3.946105 2.182360 3.464773 1.094037 8.927278 8.455865 9.941302 9.765791 9.335273 7.924316 6.937189 6.123734 6.135612 8.088413 6.370924 5.038570 2.535353 4.356441 0.000000 4.979505 10.026670 10.086305 4.921818 2.761833 11.068364 10.672661 4.830933 5.767899 4.653327 4.112293 4.948760 2.588876 5.986018 2.184392 8.368935 6.950729 6.391464 8.105423 7.626503 3.445251 1.092789 3.416715 3.932018 2.162344 4.633190 4.520640 6.000799 4.917704 2.368899 2.361991 6.996149 5.942159 8.937001 8.163684 0.000000 2.936092 10.364296 11.235954 7.616494 4.570478 11.854149 12.312938 3.976285 2.427057 2.692737 6.961229 7.132593 5.902694 8.173930 3.461704 9.853399 8.346554 8.913051 9.218848 9.734716 2.180623 3.931689 2.176168 1.092684 3.450489 6.968021 7.938207 8.030353 6.297629 6.154076 6.127044 8.024408 9.014980 9.583457 10.442254 5.024419 0.000000 5.723683 11.029239 11.573694 7.133191 4.660322 12.630097 12.160073 2.431727 3.974775 2.692318 6.514990 7.198155 4.990709 7.988158 3.454145 10.025135 8.845151 8.254849 9.840953 9.309258 3.913919 2.185784 2.166343 3.447561 1.092727 6.926885 7.018152 8.280858 6.929276 4.767895 4.749744 8.911432 7.818342 10.608547 9.730384 2.512966 4.335912 0.000000 C15H13Cl2NO6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.1345999999998 AuxInfo=1/0/N:11,25,17,18,19,20,22,12,13,24,23,14,16,21,15,1,10,8,9,6,7,4,5,3;2/E:(3,4)(5,6)(18,19)(20,21);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,24.3;/rA:38ClCl0S3OOO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s3;;;s8s9;;s4s11;s5s11;s4;s5;s3;s14;s14;s16s17;s16s18;s1s15;s15;s10;s21s23;s22s23;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2545857 0.0565625 0.0519711 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= 17766 NPrTT= 88971 LenC2= 12844 LenP2D= 38371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.53D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 260 260 260 262 263 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2401.01335181074 -2400.54259368173 0.470758129015 -2400.70023088059 -0.157637198860 -2395.08950191914 5.610728961449 -2399.28749918405 -4.197997264906 -2401.65039429560 -2.362895111559 -2401.33431320605 0.316081089555 -2401.28630918137 0.048004024678 -2401.81019206420 -0.523882882833 -2401.83424392920 -0.024051864997 -2401.83979926386 -0.005555334663 -2401.84549547178 -0.005696207912 -2401.84625229942 -0.000756827646 -2401.84630647795 -0.000054178528 -2401.84631646237 -0.000009984425 -2401.84638860771 -0.000072145333 -2401.84639121034 -0.000002602634 -2401.84638056197 0.000010648375 -2401.84639227425 -0.000011712280 -2401.84639300417 -0.000000729923 -2401.84639307439 -0.000000070216 -2401.84639307826 -0.000000003878 -2401.84639307883 -0.000000000570 -2401.84639307886 -0.000000000025 -2401.84639307894 -0.000000000083 -2401.84639308 25 2.393316778515e+03 -1.050315716106e+04 3.287942670371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292714 IEndB= 292714 NGot= 402653184 MDV= 402467411 LenX= 402467411 LenY= 402376970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 1.09D+03 1.61D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.03D+03 9.42D+00. 114 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 3.47D+00 3.47D-01. 114 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 5.95D-03 1.17D-02. 105 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 3.41D-06 1.90D-04. 25 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 3.48D-10 1.91D-06. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 5.60D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 589 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.344 10.478 257.396 22.242 -3.056 228.830 558.763 92.546 597.051 51.816 -16.255 634.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4636.900S 2018-03-25T05:29:22.000+02:00 -100.73163 -100.68770 -88.32556 -18.84301 -18.83953 -18.81290 -18.81273 -18.80732 -18.80713 -14.21932 -10.02397 -10.01881 -10.00340 -9.99872 -9.99529 -9.99152 -9.99054 -9.96827 -9.96639 -9.96101 -9.95924 -9.95846 -9.95816 -9.95521 -9.94931 -9.21044 -9.16500 -7.91744 -7.03665 -7.02242 -7.02169 -6.99088 -6.97758 -6.97752 -5.93775 -5.93540 -5.93411 -1.11657 -1.02323 -1.01631 -1.01055 -0.96127 -0.92461 -0.85022 -0.83741 -0.80585 -0.77988 -0.75496 -0.74330 -0.73607 -0.71998 -0.71452 -0.69036 -0.65555 -0.64353 -0.61856 -0.60385 -0.58329 -0.56722 -0.55340 -0.53713 -0.52512 -0.49967 -0.49526 -0.48950 -0.48478 -0.47699 -0.47215 -0.45872 -0.45080 -0.44701 -0.44399 -0.44121 -0.43311 -0.43042 -0.42532 -0.41805 -0.41004 -0.40411 -0.40092 -0.38872 -0.37756 -0.37258 -0.36588 -0.36414 -0.33562 -0.33146 -0.32555 -0.32339 -0.32136 -0.29324 -0.29230 -0.28997 -0.28115 -0.28081 -0.27867 -0.27620 -0.26519 -0.26455 -0.26402 -0.25771 -0.24593 -0.24535 -0.24124 -0.18662 -0.14566 -0.10416 -0.08904 -0.08513 -0.05889 -0.05771 -0.04738 -0.02224 -0.01465 0.00420 0.01649 0.04962 0.05347 0.05432 0.06167 0.06504 0.06891 0.07812 0.09839 0.11367 0.11493 0.11558 0.11964 0.12274 0.12749 0.13337 0.13864 0.14549 0.14828 0.15444 0.15935 0.16427 0.17312 0.17816 0.18809 0.20362 0.20673 0.20955 0.22336 0.23330 0.24571 0.25878 0.26062 0.26645 0.27040 0.27379 0.28760 0.29032 0.29375 0.30029 0.30220 0.30526 0.31045 0.31719 0.32249 0.32848 0.33098 0.33347 0.34160 0.34775 0.35397 0.35642 0.35914 0.36533 0.36670 0.36822 0.37445 0.37528 0.38132 0.38590 0.39308 0.39801 0.40530 0.41303 0.42706 0.43164 0.45219 0.46097 0.46989 0.48142 0.49258 0.49530 0.50837 0.51288 0.52081 0.52196 0.55078 0.56413 0.56658 0.57212 0.58283 0.58837 0.59031 0.59711 0.60402 0.60970 0.61498 0.64427 0.65359 0.65769 0.66420 0.67275 0.67454 0.69049 0.70223 0.70672 0.71200 0.72587 0.73756 0.75604 0.75976 0.77055 0.78473 0.79266 0.79575 0.80770 0.80983 0.82261 0.83150 0.84861 0.85657 0.86863 0.87317 0.89131 0.90070 0.90445 0.92503 0.93376 0.95380 0.96369 0.98386 0.99857 1.00397 1.01713 1.04098 1.06673 1.07737 1.08033 1.10526 1.12036 1.13756 1.14298 1.19543 1.20812 1.24742 1.26370 1.28508 1.29600 1.33507 1.35642 1.36512 1.40504 1.41722 1.44002 1.53178 1.73850 1.75055 1.79157 5.01499 5.03478 5.05372 5.85107 5.88167 5.88504 5.88552 5.88710 5.91392 7.26492 8.53401 8.80606 22.20720 22.22902 22.43928 22.47608 22.48840 22.51970 22.52555 22.53706 22.57219 22.58832 22.61707 22.65805 22.66195 22.72305 22.72886 31.33569 41.36403 41.38697 41.43938 41.51455 41.52862 41.54918 191.49603 217.38526 217.70988 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl S O O O O O O N 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 -0.006334 -0.211320 0.899462 -0.270744 -0.251152 -0.460983 -0.460765 -0.208385 -0.206198 0.021467 -0.450030 -0.303396 -0.295933 0.390909 0.513898 -0.137246 -0.311128 -0.349933 -0.203599 -0.182351 -0.299272 -0.288435 0.405079 -0.358055 -0.382552 0.231189 0.227404 0.231209 0.253229 0.233054 0.244130 0.270262 0.267891 0.287597 0.290197 0.266686 0.313479 0.290669 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl S O O O O O O N C C C C C C C C C C C C C C C -0.006334 -0.211320 0.899462 -0.270744 -0.251152 -0.460983 -0.460765 -0.208385 -0.206198 0.021467 0.008562 0.181043 0.181251 0.390909 0.513898 -0.137246 -0.040866 -0.082042 0.083997 0.107846 -0.299272 -0.021749 0.405079 -0.044576 -0.091883 0.00000 -1.16309237e+00 3.99436740e+00 -6.45138783e-01 3.02343564e+02 1.04779796e+01 2.57396456e+02 2.22423382e+01 -3.05552182e+00 2.28829645e+02 -14.3460 -1.9938 -0.0030 -0.0027 -0.0019 3.1899 7.7052 8.2488 13.6201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.0276 7.9562 13.4940 30.1255 44.6044 53.9648 65.2094 71.5657 81.3957 116.3132 128.7372 153.2504 158.9750 164.7819 170.4277 179.1678 192.7598 206.8755 230.5308 244.5640 267.3556 306.5536 317.6783 320.7979 333.3278 343.6498 386.5233 413.0530 414.2784 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