Gaussian 09 GINC-KIMIK2024 CBGUSER 000052753 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 598.8205000000002 0 1 AuxInfo=1/0/N:15,16,17,13,14,18,20,19,21,24,22,25,23,26,27,1,3,2,4,7,5,8,6,9,10,11,12/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17,18,19)(20,21,22,23)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33ClClClClClClClClClClSSC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;;s11s13;s12s14;s11s12;s1s13;s2s14;s3s13;s4s14;s5s20;s6s21;s7s18;s8s19;s9s22s24;s10s23s25;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19593.inp" -scrdir="/scratch/" chk=000052753.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052753 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 35 35 35 35 35 35 35 35 35 35 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 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 3 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 22 23 24 25 18 19 20 21 22 23 24 25 26 27 15 17 16 17 15 18 20 16 19 21 28 29 30 31 32 33 24 25 22 23 26 27 26 27 1.7391 1.7391 1.7391 1.7391 1.7425 1.7426 1.7425 1.7424 1.7435 1.7434 1.8083 1.8156 1.8086 1.8157 1.5038 1.3931 1.3933 1.5038 1.3932 1.3933 1.0947 1.0946 1.0948 1.0948 1.0935 1.0935 1.3948 1.3949 1.3949 1.3949 1.3949 1.395 1.395 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 15 15 18 16 16 19 11 11 11 13 13 28 12 12 12 14 14 30 11 11 11 12 12 32 1 1 13 2 2 14 3 3 13 4 4 14 5 5 20 6 6 21 7 7 18 8 8 19 9 9 22 10 10 23 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 26 26 26 27 27 27 17 17 18 20 20 19 21 21 13 28 29 28 29 29 14 30 31 30 31 31 12 32 33 32 33 33 13 24 24 14 25 25 13 22 22 14 23 23 20 26 26 21 27 27 18 26 26 19 27 27 22 24 24 23 25 25 98.5749 98.5633 119.8784 119.8884 120.2332 119.8817 119.8805 120.2378 112.1678 109.174 109.1861 111.6518 111.6735 102.5383 112.1657 109.1751 109.1804 111.6574 111.6695 102.5438 110.6268 109.1127 109.1097 109.1147 109.1081 109.7567 118.9594 121.1545 119.8861 118.9582 121.1595 119.8823 118.9742 121.1369 119.8889 118.9794 121.1366 119.884 119.7743 120.2335 119.9922 119.7727 120.2282 119.999 119.749 120.2479 120.0031 119.7427 120.2523 120.005 120.0062 119.9973 119.9964 120.0122 119.996 119.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 15 15 15 17 17 17 16 16 16 18 18 18 20 20 20 15 15 20 20 15 15 18 18 19 19 19 21 21 21 16 16 21 21 16 16 19 19 1 1 13 13 2 2 14 14 3 3 13 13 4 4 14 14 5 5 20 20 6 6 21 21 7 7 18 18 8 8 19 19 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 15 15 15 17 17 17 16 16 16 17 17 17 15 15 15 15 15 15 18 18 18 18 20 20 20 20 16 16 16 16 16 16 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 13 28 29 12 32 33 14 30 31 11 32 33 11 28 29 11 28 29 1 24 1 24 3 22 3 22 12 30 31 12 30 31 2 25 2 25 4 23 4 23 7 26 7 26 8 27 8 27 5 26 5 26 6 27 6 27 9 24 9 24 10 25 10 25 9 22 9 22 10 23 10 23 179.9966 55.699 -55.669 179.9229 -60.0282 59.884 -179.999 55.6968 -55.6753 -179.917 60.0353 -59.8772 90.0001 -147.0902 -32.9416 -90.0011 32.9086 147.0572 0.0573 -179.9991 -179.9415 0.0021 -0.0029 -179.9886 179.9959 0.0101 89.9943 -147.0918 -32.9355 -90.0158 32.8981 147.0545 0.0506 179.9948 -179.9393 0.0049 0.0074 -179.9886 179.9973 0.0013 -0.0798 179.9282 179.9779 -0.0142 -0.0824 179.9349 179.9746 -0.008 0.0346 -179.9958 -179.9799 -0.0103 0.0275 179.9998 -179.9765 -0.0042 -0.0456 179.9678 179.9849 -0.0017 -0.045 179.9732 179.9828 0.001 0.0353 -179.978 -179.9727 0.014 0.0408 -179.9775 -179.9766 0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 24753 NPrTT= 113148 LenC2= 14643 LenP2D= 40164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 1.79D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00257 0.00260 0.00715 0.00715 0.01564 0.01566 0.02152 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02160 0.02161 0.02166 0.02167 0.02168 0.02169 0.02171 0.02176 0.05262 0.06375 0.06375 0.07170 0.08042 0.09058 0.10466 0.11212 0.11380 0.13750 0.13750 0.14086 0.16860 0.22141 0.22154 0.22311 0.23778 0.24923 0.24980 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25083 0.25323 0.25462 0.28575 0.30462 0.31121 0.31132 0.31219 0.31222 0.31230 0.31509 0.31564 0.31567 0.31571 0.31980 0.33749 0.34268 0.34272 0.34279 0.34412 0.34425 0.35422 0.42699 0.42703 0.42956 0.43240 0.46463 0.46467 0.46477 0.46622 0.46714 0.46719 0.51699 0.52994 RFO step: Lambda=-7.85093237D-06. 1 2 3 0.00189558 0.00000129 0.00000000 0.00000178 0.00000163 0.00000163 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 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 3.41817 3.41817 3.41818 3.41818 3.39773 3.39773 3.39773 3.39774 3.39543 3.39544 3.62102 3.56896 3.62104 3.56896 2.84508 2.68417 2.68419 2.84508 2.68418 2.68419 2.07934 2.07934 2.07933 2.07935 2.08354 2.08354 2.67013 2.67013 2.67012 2.67012 2.67340 2.67340 2.67340 2.67340 1.68154 1.68153 2.12046 2.12052 2.04219 2.12046 2.12053 2.04219 1.90261 1.87648 1.87652 1.93570 1.93574 1.93457 1.90261 1.87652 1.87647 1.93575 1.93570 1.93457 1.87441 1.91101 1.91099 1.91100 1.91099 1.94412 2.07684 2.07667 2.12967 2.07684 2.07666 2.12968 2.07689 2.07662 2.12967 2.07689 2.07663 2.12967 2.10457 2.09192 2.08670 2.10457 2.09192 2.08670 2.10459 2.09190 2.08670 2.10459 2.09190 2.08669 2.09587 2.09587 2.09144 2.09587 2.09588 2.09144 3.14118 1.04154 -1.04231 3.14111 -1.06853 1.06759 -3.14104 1.04243 -1.04142 -3.14084 1.06879 -1.06733 1.56820 -2.65221 -0.49464 -1.56784 0.49493 2.65251 0.00656 -3.13336 -3.14035 0.00292 -0.00650 3.13334 3.14041 -0.00294 1.56795 -2.65239 -0.49481 -1.56809 0.49475 2.65234 0.00655 -3.13335 -3.14036 0.00293 -0.00651 3.13334 3.14040 -0.00294 0.00154 -3.14137 3.14145 -0.00146 0.00153 -3.14137 3.14143 -0.00147 -0.00154 3.14133 -3.14138 0.00150 -0.00155 3.14133 -3.14140 0.00149 0.00074 -3.14022 3.14106 0.00010 0.00075 -3.14020 3.14106 0.00010 -0.00079 3.14017 -3.14108 -0.00012 -0.00077 3.14019 -3.14107 -0.00011 -0.00045 -0.00045 -0.00046 -0.00046 -0.00054 -0.00054 -0.00054 -0.00054 -0.00047 -0.00047 0.00034 -0.00032 0.00034 -0.00032 -0.00037 0.00000 -0.00002 -0.00037 0.00000 -0.00002 0.00012 0.00011 0.00012 0.00012 0.00000 0.00000 -0.00014 -0.00014 -0.00013 -0.00013 0.00015 0.00015 0.00015 0.00015 -0.00003 -0.00003 -0.00002 -0.00006 0.00008 -0.00003 -0.00005 0.00008 -0.00001 -0.00008 -0.00009 0.00014 0.00014 -0.00011 -0.00001 -0.00009 -0.00008 0.00014 0.00014 -0.00011 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00006 0.00014 -0.00013 -0.00002 0.00014 -0.00012 -0.00002 0.00012 -0.00010 -0.00002 0.00012 -0.00011 -0.00002 -0.00017 0.00017 0.00000 -0.00017 0.00017 0.00000 -0.00018 0.00018 0.00000 -0.00018 0.00017 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00000 -0.00011 0.00011 0.00000 0.00003 -0.00002 0.00000 -0.00011 0.00011 0.00000 -0.00003 0.00002 -0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00032 0.00032 0.00032 0.00032 -0.00008 -0.00009 -0.00009 -0.00008 -0.00006 -0.00006 0.00113 0.00022 0.00113 0.00022 -0.00027 -0.00005 -0.00005 -0.00027 -0.00005 -0.00005 -0.00023 -0.00023 -0.00023 -0.00023 -0.00017 -0.00017 -0.00019 -0.00019 -0.00019 -0.00019 -0.00008 -0.00008 -0.00008 -0.00008 0.00004 0.00004 0.00011 0.00011 -0.00022 0.00011 0.00011 -0.00022 -0.00022 -0.00052 -0.00052 0.00036 0.00036 0.00048 -0.00022 -0.00052 -0.00052 0.00036 0.00036 0.00048 -0.00031 -0.00009 -0.00009 -0.00009 -0.00009 0.00064 -0.00017 0.00001 0.00016 -0.00017 0.00001 0.00016 -0.00017 0.00001 0.00016 -0.00017 0.00001 0.00016 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00034 0.00033 -0.00001 -0.00001 -0.00001 0.00001 0.00035 -0.00033 0.00004 -0.00052 0.00059 -0.00001 -0.00057 0.00054 0.00015 0.00009 0.00019 0.00013 -0.00014 -0.00009 -0.00019 -0.00014 0.00003 -0.00052 0.00058 -0.00002 -0.00057 0.00054 0.00015 0.00009 0.00019 0.00013 -0.00014 -0.00009 -0.00019 -0.00014 -0.00011 -0.00010 -0.00005 -0.00004 -0.00011 -0.00010 -0.00005 -0.00004 0.00012 0.00010 0.00006 0.00004 0.00012 0.00010 0.00006 0.00005 0.00002 0.00004 0.00004 0.00006 0.00002 0.00004 0.00004 0.00006 -0.00003 -0.00004 -0.00004 -0.00006 -0.00002 -0.00004 -0.00004 -0.00006 -0.00170 -0.00170 -0.00171 -0.00171 -0.00200 -0.00199 -0.00200 -0.00200 -0.00178 -0.00178 0.00120 -0.00158 0.00120 -0.00158 -0.00133 -0.00006 -0.00009 -0.00133 -0.00007 -0.00009 0.00038 0.00037 0.00038 0.00037 -0.00002 -0.00002 -0.00021 -0.00021 -0.00019 -0.00019 0.00034 0.00034 0.00034 0.00034 -0.00007 -0.00007 -0.00017 -0.00029 0.00045 -0.00019 -0.00027 0.00045 0.00010 -0.00072 -0.00074 0.00124 0.00126 -0.00125 0.00011 -0.00074 -0.00071 0.00124 0.00126 -0.00126 0.00006 0.00018 0.00017 0.00018 0.00017 -0.00073 0.00049 -0.00026 -0.00023 0.00048 -0.00025 -0.00023 0.00040 -0.00018 -0.00022 0.00041 -0.00019 -0.00022 -0.00059 0.00057 0.00002 -0.00059 0.00058 0.00002 -0.00063 0.00060 0.00003 -0.00063 0.00060 0.00003 0.00002 0.00003 -0.00006 0.00003 0.00002 -0.00006 -0.00021 -0.00134 0.00093 0.00035 0.00070 0.00002 0.00016 -0.00096 0.00131 -0.00009 -0.00045 0.00024 -0.00055 -0.00063 -0.00046 0.00029 0.00022 0.00039 0.00018 0.00074 -0.00063 -0.00007 -0.00030 -0.00072 0.00051 0.00009 -0.00046 -0.00056 -0.00040 0.00039 0.00029 0.00046 0.00021 0.00074 -0.00061 -0.00008 -0.00027 -0.00072 0.00054 0.00009 0.00030 0.00048 -0.00026 -0.00008 0.00029 0.00045 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-0.00020 -0.00133 0.00093 0.00035 0.00036 0.00035 0.00015 -0.00096 0.00130 -0.00009 -0.00010 -0.00009 -0.00052 -0.00115 0.00014 0.00029 -0.00035 0.00094 0.00033 0.00083 -0.00043 0.00006 -0.00044 -0.00081 0.00032 -0.00005 -0.00043 -0.00109 0.00019 0.00038 -0.00028 0.00100 0.00036 0.00083 -0.00041 0.00006 -0.00042 -0.00081 0.00035 -0.00004 0.00019 0.00038 -0.00031 -0.00012 0.00017 0.00035 -0.00030 -0.00012 -0.00012 -0.00028 0.00025 0.00009 -0.00013 -0.00031 0.00026 0.00009 0.00018 -0.00030 0.00034 -0.00014 0.00017 -0.00032 0.00035 -0.00014 -0.00014 0.00035 -0.00033 0.00016 -0.00015 0.00034 -0.00033 0.00016 3.41679 3.41679 3.41679 3.41679 3.39565 3.39565 3.39565 3.39565 3.39359 3.39359 3.62335 3.56760 3.62336 3.56760 2.84347 2.68406 2.68405 2.84347 2.68406 2.68405 2.07950 2.07948 2.07949 2.07949 2.08335 2.08336 2.66973 2.66973 2.66973 2.66974 2.67366 2.67366 2.67366 2.67366 1.68151 1.68151 2.12040 2.12035 2.04242 2.12038 2.12037 2.04242 1.90250 1.87524 1.87526 1.93730 1.93735 1.93379 1.90250 1.87526 1.87524 1.93734 1.93731 1.93379 1.87416 1.91110 1.91107 1.91110 1.91107 1.94402 2.07716 2.07641 2.12961 2.07715 2.07642 2.12961 2.07712 2.07645 2.12961 2.07713 2.07644 2.12961 2.10403 2.09248 2.08667 2.10403 2.09248 2.08667 2.10402 2.09249 2.08668 2.10402 2.09249 2.08667 2.09590 2.09591 2.09138 2.09590 2.09590 2.09138 3.14098 1.04021 -1.04137 3.14145 -1.06817 1.06794 -3.14089 1.04147 -1.04012 -3.14093 1.06869 -1.06742 1.56769 -2.65336 -0.49450 -1.56755 0.49458 2.65345 0.00689 -3.13253 -3.14079 0.00298 -0.00694 3.13252 3.14073 -0.00299 1.56752 -2.65348 -0.49461 -1.56772 0.49447 2.65333 0.00691 -3.13252 -3.14077 0.00299 -0.00692 3.13253 3.14075 -0.00298 0.00172 -3.14099 3.14114 -0.00158 0.00170 -3.14102 3.14113 -0.00159 -0.00166 3.14105 -3.14113 0.00158 -0.00169 3.14103 -3.14114 0.00157 0.00092 -3.14052 3.14140 -0.00004 0.00093 -3.14052 3.14141 -0.00004 -0.00093 3.14052 -3.14141 0.00004 -0.00092 3.14052 -3.14140 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000542 0.000156 0.008231 0.001895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.208056e-06 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 1 2 3 4 5 6 7 8 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 22 23 24 25 18 19 20 21 22 23 24 25 26 27 15 17 16 17 15 18 20 16 19 21 28 29 30 31 32 33 24 25 22 23 26 27 26 27 1.8088 1.8088 1.8088 1.8088 1.798 1.798 1.798 1.798 1.7968 1.7968 1.9162 1.8886 1.9162 1.8886 1.5056 1.4204 1.4204 1.5056 1.4204 1.4204 1.1003 1.1003 1.1003 1.1003 1.1026 1.1026 1.413 1.413 1.413 1.413 1.4147 1.4147 1.4147 1.4147 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 15 16 15 15 18 16 16 19 11 11 11 13 13 28 12 12 12 14 14 30 11 11 11 12 12 32 1 1 13 2 2 14 3 3 13 4 4 14 5 5 20 6 6 21 7 7 18 8 8 19 9 9 22 10 10 23 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 26 26 26 27 27 27 17 17 18 20 20 19 21 21 13 28 29 28 29 29 14 30 31 30 31 31 12 32 33 32 33 33 13 24 24 14 25 25 13 22 22 14 23 23 20 26 26 21 27 27 18 26 26 19 27 27 22 24 24 23 25 25 96.3449 96.3448 121.4934 121.497 117.0088 121.4933 121.4973 117.0087 109.0115 107.5143 107.5167 110.9076 110.9095 110.8426 109.0114 107.5165 107.5138 110.9104 110.9073 110.8429 107.396 109.4926 109.4914 109.4924 109.4915 111.3897 118.9944 118.9844 122.0212 118.9943 118.984 122.0216 118.9968 118.9817 122.0213 118.9968 118.9822 122.021 120.5829 119.8582 119.5589 120.5828 119.8579 119.5592 120.5842 119.8569 119.5589 120.5843 119.8571 119.5585 120.0846 120.0848 119.8307 120.0844 120.085 119.8306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 17 17 17 15 15 15 17 17 17 16 16 16 18 18 18 20 20 20 15 15 20 20 15 15 18 18 19 19 19 21 21 21 16 16 21 21 16 16 19 19 1 1 13 13 2 2 14 14 3 3 13 13 4 4 14 14 5 5 20 20 6 6 21 21 7 7 18 18 8 8 19 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 15 15 15 17 17 17 16 16 16 17 17 17 15 15 15 15 15 15 18 18 18 18 20 20 20 20 16 16 16 16 16 16 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 13 28 29 12 32 33 14 30 31 11 32 33 11 28 29 11 28 29 1 24 1 24 3 22 3 22 12 30 31 12 30 31 2 25 2 25 4 23 4 23 7 26 7 26 8 27 8 27 5 26 5 26 6 27 6 27 9 24 9 24 10 25 10 25 9 22 9 22 10 23 10 179.9763 59.6761 -59.7198 179.9722 -61.2224 61.1684 -179.9684 59.7269 -59.6689 -179.957 61.2373 -61.1534 89.8514 -151.9606 -28.3406 -89.8304 28.3576 151.9776 0.3756 -179.5281 -179.9289 0.1674 -0.3723 179.5269 179.9323 -0.1685 89.8368 -151.971 -28.3503 -89.8451 28.3472 151.9678 0.3753 -179.5277 -179.9291 0.1679 -0.3729 179.5272 179.9316 -0.1684 0.088 -179.9872 179.9916 -0.0835 0.0874 -179.9872 179.9905 -0.0842 -0.0885 179.985 -179.9878 0.0858 -0.089 179.9852 -179.989 0.0852 0.0425 -179.9214 179.9695 0.0057 0.0432 -179.9203 179.9696 0.006 -0.0452 179.9186 -179.9706 -0.0067 -0.0442 179.9194 -179.9701 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 598.8205000000002 AuxInfo=1/0/N:15,16,17,13,14,18,20,19,21,24,22,25,23,26,27,1,3,2,4,7,5,8,6,9,10,11,12/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17,18,19)(20,21,22,23)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33ClClClClClClClClClClSSC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;;s11s13;s12s14;s11s12;s1s13;s2s14;s3s13;s4s14;s5s20;s6s21;s7s18;s8s19;s9s22s24;s10s23s25;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.554501 0.000000 5.392603 7.891900 0.000000 7.883600 5.392701 9.555421 0.000000 6.271119 10.899336 3.159621 12.166686 0.000000 10.891094 6.271228 12.168727 3.159590 14.818714 0.000000 3.159277 12.167532 6.271053 10.889984 5.441603 13.778200 0.000000 12.165535 3.159255 10.898326 6.271001 13.786600 5.441601 14.816776 0.000000 5.449312 12.715500 5.449359 12.710018 3.144273 15.502816 3.144474 15.506365 0.000000 12.710062 5.449351 12.715531 5.449323 15.507335 3.144293 15.501831 3.144452 16.724600 0.000000 3.741630 6.128938 3.741812 6.127162 6.052356 8.819110 6.051514 8.819494 6.922086 9.892156 0.000000 6.126956 3.741661 6.129123 3.742008 8.820373 6.052509 8.818029 6.051499 9.892039 6.922135 2.985900 0.000000 2.703916 8.519375 2.704320 8.515711 4.016222 11.405883 4.015777 11.407863 4.530068 12.603319 2.753865 5.681472 0.000000 8.515376 2.703977 8.519776 2.704364 11.408909 4.016223 11.404837 4.015668 12.603320 4.529995 5.681517 2.754018 8.270600 0.000000 2.992218 7.216444 2.993026 7.213743 5.222800 10.127850 5.222102 10.129121 6.033890 11.304746 1.808343 4.425692 1.503822 6.888792 0.000000 7.213274 2.992341 7.216942 2.992952 10.130122 5.222726 10.126849 5.222052 11.304746 6.033817 4.425668 1.808558 6.888776 1.503822 5.464400 0.000000 4.780736 4.780691 4.781210 4.781237 7.526059 7.526091 7.525190 7.525122 8.572412 8.572389 1.815584 1.815673 4.143292 4.143298 2.746911 2.746901 0.000000 1.739054 9.566873 4.006647 8.855712 4.532362 11.797496 2.719213 12.344284 4.021589 13.271230 3.543853 6.412153 1.393113 9.002171 2.507894 7.651784 4.958999 0.000000 9.564342 1.739090 8.861927 4.006754 11.803100 4.532437 12.343192 2.719065 13.273631 4.021541 6.413115 3.543999 9.003930 1.393168 7.653191 2.507983 4.959038 9.866063 0.000000 4.006456 8.861802 1.739142 9.564860 2.719619 12.344376 4.532206 11.802175 4.021672 13.273756 3.544096 6.413227 1.393261 9.004123 2.508147 7.653367 4.959220 2.415901 9.567800 0.000000 8.855659 4.006548 9.567489 1.739116 12.345513 2.719650 11.796572 4.532179 13.271386 4.021680 6.412430 3.544259 9.002382 1.393257 7.651997 2.508043 4.959206 9.564000 2.416001 9.866475 0.000000 4.528693 10.175052 2.734845 10.791899 1.742515 13.560787 4.022998 13.069834 2.723661 14.524967 4.747987 7.673646 2.413303 10.319254 3.790666 8.993175 6.284888 2.789856 10.880968 1.394943 11.144108 0.000000 10.168648 4.528744 10.795227 2.734819 13.562613 1.742572 13.063931 4.022941 14.522791 2.723656 7.673003 4.748083 10.317731 2.413240 8.992004 3.790559 6.284862 10.877172 2.789874 11.144535 1.394943 12.406829 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1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|12 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22401 0.97494 1.00893 1.09652 0.91784 1.79866 1.78791 1.80160 0.22707 0.22796 0.22730 0.87827 0.74106 0.90995 0.81595 0.61793 0.92470 0.74383 1.22401 0.97494 1.00893 1.09652 0.91783 1.79869 1.78787 1.80160 0.22707 0.22797 0.22730 0.87863 0.74063 0.91001 0.81644 0.61737 0.92479 0.74383 1.22401 0.97494 1.00893 1.09652 0.91785 1.79869 1.78786 1.80161 0.22707 0.22797 0.22730 0.87866 0.74049 0.91010 0.81649 0.61721 0.92495 0.74383 1.22401 0.97494 1.00893 1.09652 0.91784 1.79866 1.78789 1.80161 0.22707 0.22796 0.22730 0.87829 0.74091 0.91005 0.81596 0.61777 0.92488 0.74384 1.22400 0.97491 1.00926 1.09649 0.91579 1.79930 1.78688 1.80181 0.22709 0.22816 0.22736 0.88565 0.72694 0.91191 0.82936 0.60061 0.92981 0.74384 1.22400 0.97491 1.00926 1.09648 0.91581 1.79933 1.78685 1.80181 0.22709 0.22816 0.22736 0.88602 0.72650 0.91197 0.82989 0.60005 0.92991 0.74384 1.22400 0.97491 1.00926 1.09648 0.91581 1.79934 1.78683 1.80181 0.22709 0.22816 0.22736 0.88617 0.72635 0.91197 0.83010 0.59983 0.92990 0.74384 1.22400 0.97491 1.00926 1.09648 0.91581 1.79931 1.78687 1.80181 0.22709 0.22816 0.22736 0.88584 0.72679 0.91191 0.82959 0.60036 0.92980 0.74384 1.22400 0.97494 1.00927 1.09741 0.91378 1.78378 1.80456 1.79953 0.22854 0.22650 0.22756 0.68592 0.95477 0.88285 0.55399 0.90916 0.88792 0.74384 1.22400 0.97494 1.00927 1.09741 0.91377 1.78378 1.80456 1.79953 0.22854 0.22650 0.22755 0.68594 0.95478 0.88286 0.55393 0.90912 0.88790 0.74104 1.22736 0.97747 1.00841 1.07736 0.85274 1.78726 1.81400 1.79528 0.21279 0.20830 0.21168 0.55602 0.90230 0.65789 0.25003 0.92552 0.48665 0.74104 1.22736 0.97747 1.00841 1.07737 0.85280 1.78726 1.81400 1.79527 0.21279 0.20830 0.21168 0.55599 0.90229 0.65783 0.25012 0.92556 0.48664 1.17429 0.81389 0.75156 0.28777 0.89382 0.90217 0.82704 -0.10020 -0.54340 0.12759 1.17429 0.81389 0.75156 0.28783 0.89382 0.90216 0.82703 -0.10022 -0.54353 0.12762 1.17416 0.81414 0.70420 0.86370 0.84437 0.98836 0.88655 0.05107 0.37804 0.16413 1.17416 0.81414 0.70419 0.86376 0.84433 0.98830 0.88646 0.05108 0.37802 0.16414 1.17419 0.81422 0.70897 0.90865 0.83084 0.98199 0.89414 0.11859 0.30046 0.15205 1.17430 0.81383 0.73571 0.70579 0.89831 0.84678 0.86700 0.09274 0.03413 0.23653 1.17430 0.81383 0.73570 0.70588 0.89848 0.84651 0.86703 0.09300 0.03393 0.23656 1.17430 0.81383 0.73570 0.70602 0.89843 0.84646 0.86702 0.09333 0.03380 0.23673 1.17430 0.81383 0.73570 0.70594 0.89823 0.84670 0.86699 0.09322 0.03403 0.23674 1.17429 0.81388 0.73612 0.63661 0.90126 0.83643 0.87482 -0.00391 -0.06249 0.20130 1.17429 0.81388 0.73612 0.63666 0.90142 0.83619 0.87483 -0.00409 -0.06244 0.20127 1.17429 0.81388 0.73612 0.63662 0.90144 0.83620 0.87487 -0.00402 -0.06258 0.20127 1.17429 0.81388 0.73613 0.63656 0.90127 0.83642 0.87484 -0.00393 -0.06270 0.20129 1.17429 0.81389 0.73375 0.67103 0.81418 0.93592 0.86107 -0.01065 -0.06558 0.19713 1.17429 0.81389 0.73375 0.67097 0.81422 0.93591 0.86109 -0.01067 -0.06540 0.19714 0.51056 0.19237 0.51058 0.19232 0.51054 0.19241 0.51054 0.19245 0.51165 0.19725 0.51162 0.19745 0.0008 -0.0035 -3.9802 3.9802 -250.0144 -242.5924 -234.0559 0.0029 0.0021 0.0118 -7.7935 -0.3715 8.1650 0.0029 0.0021 0.0118 0.0693 -0.0390 -47.3486 -0.0010 -0.0303 -25.6777 0.0015 -0.0183 -17.3578 0.0120 -43302.0897 -4881.4470 -845.5454 0.2479 0.1274 0.0213 0.1419 0.0440 0.1006 -8029.6073 -7240.0578 -974.0147 0.0749 0.0051 -0.0111 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 0 598.8205000000002 AuxInfo=1/0/N:15,16,17,13,14,18,20,19,21,24,22,25,23,26,27,1,3,2,4,7,5,8,6,9,10,11,12/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17,18,19)(20,21,22,23)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33ClClClClClClClClClClSSC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;;s11s13;s12s14;s11s12;s1s13;s2s14;s3s13;s4s14;s5s20;s6s21;s7s18;s8s19;s9s22s24;s10s23s25;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.853777 0.000000 5.570670 8.128015 0.000000 8.128488 5.570670 9.854174 0.000000 6.422226 11.132153 3.204375 12.446103 0.000000 11.132637 6.422214 12.445995 3.204387 15.048177 0.000000 3.204491 12.446029 6.422222 11.132437 5.560653 13.983530 0.000000 12.446131 3.204482 11.131946 6.422236 13.983016 5.560655 15.048520 0.000000 5.558111 12.975998 5.558061 12.976082 3.210539 15.710741 3.210506 15.710742 0.000000 12.976305 5.558110 12.975769 5.558067 15.710469 3.210523 15.711016 3.210525 16.914492 0.000000 3.869732 6.301978 3.869377 6.302258 6.150948 8.966807 6.151247 8.966679 7.020387 10.038688 0.000000 6.302296 3.869395 6.301928 3.869725 8.966564 6.151174 8.966916 6.151028 10.038683 7.020391 3.044096 0.000000 2.789289 8.720394 2.789334 8.720813 4.131169 11.598015 4.131176 11.597776 4.660923 12.797966 2.796053 5.777981 0.000000 8.720618 2.789290 8.720582 2.789333 11.597830 4.131164 11.597958 4.131186 12.797963 4.660927 5.777983 2.796056 8.398932 0.000000 3.098095 7.445884 3.098255 7.446450 5.341709 10.363810 5.341679 10.363481 6.166451 11.551186 1.916163 4.565265 1.505552 7.045576 0.000000 7.446064 3.098092 7.446270 3.098257 10.363672 5.341710 10.363623 5.341680 11.551187 6.166453 4.565269 1.916170 7.045579 1.505550 5.640416 0.000000 4.933822 4.932592 4.932853 4.934090 7.682488 7.683288 7.683196 7.682400 8.740850 8.740853 1.888613 1.888614 4.211063 4.211064 2.835209 2.835213 0.000000 1.808820 9.801055 4.094608 9.086987 4.613474 12.009906 2.795453 12.557977 4.101752 13.484914 3.603432 6.533218 1.420404 9.162785 2.553142 7.845079 5.063488 0.000000 9.801205 1.808819 9.086639 4.094609 12.009581 4.613463 12.558060 2.795457 13.484786 4.101753 6.533088 3.603279 9.162694 1.420406 7.845005 2.553141 5.062969 10.052058 0.000000 4.094585 9.086617 1.808823 9.801379 2.795429 12.557995 4.613468 12.009535 4.101742 13.484686 3.603260 6.533057 1.420413 9.162759 2.553195 7.845148 5.063060 2.422310 9.755762 0.000000 9.086959 4.094583 9.801223 1.808824 12.557912 2.795428 12.009861 4.613481 13.484812 4.101746 6.533193 3.603420 9.162852 1.420412 7.845219 2.553195 5.063583 9.755964 2.422309 10.052116 0.000000 4.624232 10.393155 2.782992 11.030003 1.798001 13.760530 4.104458 13.256522 2.788948 14.711990 4.805256 7.787417 2.478387 10.476473 3.859784 9.191407 6.399737 2.815474 11.061153 1.412965 11.326138 0.000000 10.393517 4.624222 11.029809 2.783000 13.760408 1.797999 13.256872 4.104464 14.712110 2.788946 7.787534 4.805378 10.476557 2.478384 9.191469 3.859783 6.400156 11.061359 2.815465 11.326116 1.412967 12.577172 0.000000 2.783034 11.029801 4.624230 10.393417 4.104472 13.256812 1.797999 13.760593 2.788950 14.712220 4.805401 7.787570 2.478385 10.476511 3.859755 9.191361 6.400091 1.412974 11.326132 2.815470 11.061317 2.448242 12.336732 0.000000 11.029986 2.783024 10.393045 4.624238 13.256459 4.104467 13.760711 1.798005 14.712094 2.788958 7.787454 4.805280 10.476425 2.478389 9.191292 3.859753 6.399672 11.326149 1.412971 11.061108 2.815477 12.336517 2.448241 12.577247 0.000000 4.103231 11.297691 4.103202 11.297875 2.786919 14.084972 2.786898 14.084897 1.796786 15.290685 5.306071 8.345729 2.864137 11.076852 4.369669 9.797122 6.974216 2.443378 11.788139 2.443371 11.788204 1.414702 13.045061 1.414701 13.045009 0.000000 11.297974 4.103223 11.297581 4.103209 14.084722 2.786911 14.085141 2.786908 15.290681 1.796789 8.345729 5.306072 11.076850 2.864138 9.797117 4.369668 6.974216 11.788254 2.443373 11.788084 2.443376 13.044948 1.414700 13.045120 1.414703 13.631893 0.000000 4.113165 7.069946 2.612760 7.751657 5.320381 10.613210 6.195211 10.126993 6.641390 11.572715 2.480214 4.724019 2.158657 7.018609 1.100339 5.582441 2.944067 3.419363 7.688159 2.702529 7.968752 4.096169 9.312733 4.605865 9.071211 4.873842 9.805253 0.000000 2.612412 7.750913 4.113434 7.070605 6.195317 10.127462 5.320262 10.612832 6.641383 11.572783 2.480249 4.724052 2.158681 7.018543 1.100339 5.582301 2.944545 2.702422 7.968455 3.419471 7.688396 4.605936 9.071451 4.096093 9.312526 4.873841 9.805285 1.811923 0.000000 7.070061 4.113222 7.751484 2.612711 10.613071 5.320389 10.127078 6.195282 11.572682 6.641437 4.724012 2.480247 7.018574 2.158686 5.582400 1.100333 2.944614 7.688183 3.419416 7.968661 2.702538 9.312651 4.096193 9.071233 4.605922 9.805223 4.873886 5.611039 5.310228 0.000000 7.751075 2.612459 7.070477 4.113378 10.127366 6.195255 10.612961 5.320263 11.572802 6.641348 4.724053 2.480216 7.018571 2.158654 5.582330 1.100343 2.943992 7.968538 2.702419 7.688362 3.419423 9.071421 4.605885 9.312602 4.096076 9.805309 4.873804 5.310296 5.610716 1.811925 0.000000 5.562858 4.558737 4.559113 5.563312 7.556473 8.200373 8.200198 7.556270 8.964468 8.964440 2.484388 2.484384 4.397475 4.397550 2.982237 2.982387 1.102563 5.461113 5.040294 5.040404 5.461303 6.435740 6.773909 6.773792 6.435629 7.189649 7.189642 2.669100 3.229363 3.229660 2.669175 0.000000 4.560295 5.561091 5.561546 4.560672 8.199401 7.557665 7.557463 8.199226 8.964600 8.964630 2.484371 2.484372 4.397263 4.397183 2.981672 2.981522 1.102563 5.040857 5.460285 5.460478 5.040965 6.773360 6.436315 6.436208 6.773238 7.189700 7.189703 3.227979 2.669000 2.668913 3.227672 1.821539 0.000000 0.1917434 0.0261229 0.0236845 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= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 24753 NPrTT= 113148 LenC2= 14391 LenP2D= 39385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 2.41D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 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= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -5969.73822427965 -5969.76622488758 -0.028000607930 -5969.88390970683 -0.117684819254 -5969.81727451568 0.066635191153 -5970.03531355334 -0.218039037656 -5970.04349490266 -0.008181349320 -5970.04448072526 -0.000985822604 -5970.04462613486 -0.000145409602 -5970.04463222831 -0.000006093453 -5970.04501251199 -0.000380283673 -5970.04501696542 -0.000004453435 -5970.04501664826 0.000000317157 -5970.04501708439 -0.000000436125 -5970.04501708792 -0.000000003531 -5970.04501708821 -0.000000000287 -5970.04501708841 -0.000000000204 -5970.04501708847 -0.000000000060 -5970.04501709 17 5.954424267232e+03 -2.280719595478e+04 6.557139045777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 451804 IEndB= 451804 NGot= 939524096 MDV= 939232195 LenX= 939232195 LenY= 939088870 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. 3.24082387e-04 -1.35804673e-03 -1.56593603e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 17 17 17 17 17 17 17 17 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.011076442 0.028196148 -0.003898890 -0.011018959 -0.028196261 -0.003875653 0.011035624 -0.028148010 -0.003894286 -0.011083192 0.028130412 -0.003914955 -0.013337076 -0.023548347 0.005099528 0.013291700 0.023556707 0.005081336 -0.013335201 0.023554179 0.005107080 0.013410706 -0.023579446 0.005133899 -0.024122346 0.000022587 0.009330633 0.024177053 0.000024589 0.009352125 0.000866822 0.000035950 0.046262906 -0.000842338 0.000010991 0.046153993 0.028490816 -0.000130876 -0.010125465 -0.028491361 0.000054143 -0.010141613 -0.009460440 -0.000116375 -0.033171695 0.009402631 0.000047254 -0.033157508 0.000015364 -0.000006303 -0.024437295 -0.007969815 -0.012302771 0.002737319 0.007961046 0.012376048 0.002731658 -0.007956607 0.012326601 0.002768888 0.008005214 -0.012335966 0.002804028 0.003549269 -0.000488676 -0.001099478 -0.003509470 0.000491832 -0.001089094 0.003463146 0.000534195 -0.001087358 -0.003543575 -0.000497441 -0.001102987 0.004612384 0.000049836 -0.001855544 -0.004702971 -0.000056695 -0.001901014 -0.002604918 -0.010286574 0.001169584 -0.002591370 0.010329259 0.001153434 0.002588384 0.010254991 0.001194522 0.002612844 -0.010259061 0.001197213 0.000006694 -0.005623211 -0.006267894 0.000003498 0.005580292 -0.006257418 0.046262906 0.013770234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -5970.07981364841 -5970.08004889000 -0.000235241587 -5970.08002914383 0.000019746167 -5970.08005808981 -0.000028945973 -5970.08057608150 -0.000517991690 -5970.08057797606 -0.000001894565 -5970.08057593124 0.000002044821 -5970.08057906315 -0.000003131914 -5970.08057912089 -0.000000057737 -5970.08057912135 -0.000000000457 -5970.08057912136 -0.000000000015 -5970.08057912124 0.000000000122 -5970.08057912 12 5.952249510218e+03 -2.261153817950e+04 6.460685585478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 451804 IEndB= 451804 NGot= 939524096 MDV= 939232195 LenX= 939232195 LenY= 939088870 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. (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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.740581 -100.740581 -100.739720 -100.739719 -100.739717 -100.739717 -100.739242 -100.739242 -100.739241 -100.739241 -88.102493 -88.102493 -10.019623 -10.019622 -10.017142 -10.017141 -10.017109 -10.017107 -10.015533 -10.015532 -10.015527 -10.015526 -9.983655 -9.983653 -9.967605 -9.961323 -9.961322 -9.219372 -9.219372 -9.218609 -9.218608 -9.218600 -9.218600 -9.218054 -9.218054 -9.218039 -9.218038 -7.702731 -7.702729 -7.045996 -7.045996 -7.044900 -7.044899 -7.044897 -7.044896 -7.044668 -7.044668 -7.044667 -7.044667 -7.031265 -7.031265 -7.030534 -7.030533 -7.030530 -7.030530 -7.030237 -7.030236 -7.029910 -7.029910 -7.029910 -7.029909 -7.029778 -7.029778 -7.029775 -7.029774 -7.028943 -7.028943 -7.028942 -7.028941 -5.726838 -5.726831 -5.722083 -5.722078 -5.710346 -5.710345 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|12 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74385 1.22399 0.97514 1.00928 1.09716 0.92405 1.79912 1.78633 1.80162 0.22730 0.22842 0.22751 0.88074 0.71640 0.90779 0.84956 0.63256 0.93601 0.74385 1.22399 0.97514 1.00928 1.09716 0.92405 1.79912 1.78632 1.80163 0.22730 0.22843 0.22751 0.88072 0.71626 0.90794 0.84954 0.63238 0.93621 0.74385 1.22399 0.97514 1.00928 1.09716 0.92405 1.79912 1.78631 1.80164 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0.02382 0.22218 1.17442 0.81386 0.73478 0.74482 0.87984 0.81372 0.85602 0.06647 0.02384 0.22216 1.17438 0.81393 0.73431 0.66352 0.88462 0.81540 0.86427 -0.01049 -0.05152 0.18967 1.17438 0.81393 0.73431 0.66352 0.88461 0.81534 0.86434 -0.01050 -0.05150 0.18965 1.17438 0.81393 0.73431 0.66353 0.88461 0.81531 0.86436 -0.01049 -0.05149 0.18965 1.17438 0.81393 0.73431 0.66352 0.88462 0.81537 0.86429 -0.01048 -0.05150 0.18967 1.17439 0.81393 0.73283 0.70439 0.79598 0.92020 0.84405 0.01120 -0.09120 0.19214 1.17439 0.81393 0.73283 0.70439 0.79598 0.92020 0.84405 0.01120 -0.09120 0.19214 0.50615 0.20755 0.50615 0.20754 0.50615 0.20752 0.50614 0.20757 0.50724 0.20478 0.50724 0.20483 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl S S C C C C C C C C C C C C C C C H H H H H H 0.033170 0.033166 0.033174 0.033178 0.061360 0.061360 0.061357 0.061355 0.068521 0.068520 0.238140 0.238137 0.758425 0.758427 -0.788543 -0.788544 -0.824427 -0.329904 -0.329907 -0.329928 -0.329926 -0.078099 -0.078089 -0.078112 -0.078120 -0.097918 -0.097918 0.286302 0.286319 0.286333 0.286289 0.287979 0.287924 0.00000 -5.08047697e-06 -1.44409676e-03 -1.58389067e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0037 -4.0258 4.0258 -252.0351 -244.1014 -234.3188 0.0018 0.0000 0.0091 -8.5500 -0.6163 9.1664 0.0018 0.0000 0.0091 -0.0015 0.1793 -67.8569 -0.0002 0.0627 -31.2023 -0.0002 0.0620 -23.7144 -0.0056 -44848.7729 -5122.8952 -1026.8394 0.5271 0.0123 0.5372 1.5126 0.0134 1.5981 -8322.0817 -7525.1718 -1044.9274 0.6061 0.0045 0.1944 0 -5970.0805791 5.524E-9 2.866E-4 -6.3567386,-0.4582288,6.8149674,0.0013691,-0.0000227,0.0067803 C01 [X(C15H6Cl10S2)] -0.0000051 -0.0014441 -1.5838907 @ -0.000263586 -0.000356904 0.000127688 0.000262153 0.000357897 0.000125832 -0.000254850 0.000365976 0.000119974 0.000256294 -0.000364894 0.000122021 0.000325658 0.000418193 -0.000144178 -0.000325791 -0.000416752 -0.000143365 0.000329873 -0.000414898 -0.000144349 -0.000330578 0.000417578 -0.000145463 0.000427936 -0.000000925 -0.000184421 -0.000429159 -0.000000969 -0.000184830 0.000514941 0.000002909 0.000052602 -0.000514006 0.000001789 0.000051876 0.000187565 -0.000002728 -0.000054338 -0.000186365 0.000002262 -0.000054178 -0.000941142 -0.000007595 0.000087417 0.000939012 0.000000168 0.000088988 0.000000212 -0.000004487 0.000451334 0.000214693 0.000435968 -0.000104607 -0.000216806 -0.000437287 -0.000104063 0.000226098 -0.000435304 -0.000103009 -0.000225476 0.000434266 -0.000104143 -0.000168669 -0.000533335 0.000086925 0.000168152 0.000535237 0.000085462 -0.000165429 0.000535032 0.000083872 0.000167495 -0.000534537 0.000085982 -0.000500628 -0.000000532 0.000207660 0.000501894 -0.000000210 0.000207952 0.000165376 -0.000046503 -0.000104760 0.000166420 0.000041129 -0.000102194 -0.000165911 0.000046927 -0.000104131 -0.000165149 -0.000040852 -0.000103559 -0.000000550 0.000037962 -0.000050058 0.000000324 -0.000034580 -0.000049936 598.8205000000002 AuxInfo=1/0/N:15,16,17,13,14,18,20,19,21,24,22,25,23,26,27,1,3,2,4,7,5,8,6,9,10,11,12/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17,18,19)(20,21,22,23)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33ClClClClClClClClClClSSC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;;s11s13;s12s14;s11s12;s1s13;s2s14;s3s13;s4s14;s5s20;s6s21;s7s18;s8s19;s9s22s24;s10s23s25;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000052753 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H6Cl10S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 598.8205000000002 0 1 AuxInfo=1/0/N:15,16,17,13,14,18,20,19,21,24,22,25,23,26,27,1,3,2,4,7,5,8,6,9,10,11,12/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17,18,19)(20,21,22,23)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33ClClClClClClClClClClSSC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;;s11s13;s12s14;s11s12;s1s13;s2s14;s3s13;s4s14;s5s20;s6s21;s7s18;s8s19;s9s22s24;s10s23s25;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15945.inp" -scrdir="/scratch/" chk=000052753-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 000052753 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 35 35 35 35 35 35 35 35 35 35 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 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 3 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000942 0.000287 0.005621 0.002099 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.080953e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4228.5224608040 378 816 378 149 149 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 33 33 33 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 0 598.8205000000002 AuxInfo=1/0/N:15,16,17,13,14,18,20,19,21,24,22,25,23,26,27,1,3,2,4,7,5,8,6,9,10,11,12/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17,18,19)(20,21,22,23)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33ClClClClClClClClClClSSC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;;s11s13;s12s14;s11s12;s1s13;s2s14;s3s13;s4s14;s5s20;s6s21;s7s18;s8s19;s9s22s24;s10s23s25;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.853777 0.000000 5.570671 8.128014 0.000000 8.128488 5.570670 9.854173 0.000000 6.422226 11.132152 3.204375 12.446102 0.000000 11.132637 6.422214 12.445995 3.204386 15.048176 0.000000 3.204492 12.446029 6.422222 11.132438 5.560654 13.983530 0.000000 12.446132 3.204483 11.131946 6.422236 13.983016 5.560656 15.048521 0.000000 5.558112 12.975997 5.558061 12.976082 3.210539 15.710741 3.210506 15.710742 0.000000 12.976306 5.558111 12.975769 5.558067 15.710469 3.210523 15.711017 3.210525 16.914492 0.000000 3.869732 6.301978 3.869377 6.302258 6.150948 8.966807 6.151247 8.966680 7.020387 10.038688 0.000000 6.302296 3.869395 6.301927 3.869725 8.966563 6.151174 8.966916 6.151029 10.038683 7.020392 3.044096 0.000000 2.789290 8.720394 2.789335 8.720813 4.131168 11.598015 4.131176 11.597777 4.660922 12.797966 2.796053 5.777981 0.000000 8.720618 2.789290 8.720582 2.789333 11.597830 4.131164 11.597959 4.131186 12.797963 4.660927 5.777983 2.796056 8.398933 0.000000 3.098096 7.445883 3.098254 7.446450 5.341709 10.363810 5.341680 10.363481 6.166451 11.551186 1.916162 4.565264 1.505553 7.045575 0.000000 7.446065 3.098091 7.446270 3.098257 10.363672 5.341709 10.363624 5.341680 11.551187 6.166453 4.565270 1.916170 7.045579 1.505550 5.640416 0.000000 4.933822 4.932591 4.932853 4.934090 7.682487 7.683288 7.683196 7.682401 8.740849 8.740853 1.888613 1.888613 4.211064 4.211064 2.835209 2.835214 0.000000 1.808821 9.801055 4.094608 9.086986 4.613474 12.009906 2.795454 12.557977 4.101752 13.484913 3.603432 6.533218 1.420403 9.162785 2.553142 7.845079 5.063488 0.000000 9.801205 1.808819 9.086639 4.094609 12.009580 4.613463 12.558060 2.795457 13.484785 4.101753 6.533088 3.603279 9.162694 1.420406 7.845004 2.553140 5.062969 10.052057 0.000000 4.094586 9.086617 1.808823 9.801378 2.795428 12.557995 4.613468 12.009536 4.101742 13.484686 3.603260 6.533056 1.420414 9.162759 2.553195 7.845149 5.063060 2.422309 9.755762 0.000000 9.086959 4.094584 9.801223 1.808824 12.557912 2.795428 12.009862 4.613481 13.484812 4.101746 6.533193 3.603421 9.162852 1.420412 7.845219 2.553195 5.063583 9.755964 2.422309 10.052116 0.000000 4.624232 10.393155 2.782992 11.030003 1.798001 13.760529 4.104458 13.256522 2.788948 14.711990 4.805256 7.787416 2.478387 10.476473 3.859784 9.191408 6.399736 2.815474 11.061153 1.412965 11.326138 0.000000 10.393518 4.624222 11.029808 2.783000 13.760407 1.797999 13.256872 4.104465 14.712109 2.788946 7.787534 4.805378 10.476557 2.478384 9.191469 3.859783 6.400156 11.061359 2.815466 11.326116 1.412967 12.577172 0.000000 2.783034 11.029801 4.624230 10.393417 4.104472 13.256812 1.797999 13.760594 2.788950 14.712220 4.805401 7.787569 2.478385 10.476511 3.859755 9.191362 6.400091 1.412975 11.326131 2.815470 11.061318 2.448242 12.336732 0.000000 11.029986 2.783024 10.393044 4.624237 13.256458 4.104467 13.760711 1.798006 14.712094 2.788958 7.787454 4.805281 10.476425 2.478389 9.191291 3.859753 6.399672 11.326148 1.412970 11.061108 2.815477 12.336517 2.448241 12.577247 0.000000 4.103231 11.297691 4.103202 11.297875 2.786919 14.084972 2.786898 14.084898 1.796785 15.290685 5.306071 8.345728 2.864137 11.076852 4.369669 9.797122 6.974216 2.443378 11.788139 2.443371 11.788205 1.414702 13.045061 1.414701 13.045009 0.000000 11.297974 4.103223 11.297581 4.103208 14.084722 2.786911 14.085141 2.786909 15.290681 1.796789 8.345729 5.306072 11.076851 2.864138 9.797117 4.369668 6.974216 11.788254 2.443373 11.788084 2.443375 13.044948 1.414699 13.045120 1.414704 13.631893 0.000000 4.113165 7.069946 2.612759 7.751656 5.320381 10.613210 6.195212 10.126994 6.641389 11.572715 2.480213 4.724018 2.158657 7.018609 1.100338 5.582441 2.944067 3.419362 7.688158 2.702529 7.968752 4.096169 9.312733 4.605865 9.071210 4.873842 9.805253 0.000000 2.612412 7.750913 4.113434 7.070604 6.195317 10.127462 5.320262 10.612833 6.641383 11.572783 2.480248 4.724051 2.158680 7.018543 1.100340 5.582301 2.944545 2.702421 7.968455 3.419471 7.688396 4.605935 9.071451 4.096093 9.312526 4.873840 9.805285 1.811924 0.000000 7.070061 4.113223 7.751484 2.612711 10.613071 5.320389 10.127078 6.195284 11.572682 6.641437 4.724011 2.480247 7.018574 2.158687 5.582399 1.100334 2.944614 7.688182 3.419416 7.968661 2.702538 9.312650 4.096193 9.071233 4.605922 9.805223 4.873887 5.611039 5.310228 0.000000 7.751075 2.612459 7.070476 4.113378 10.127366 6.195255 10.612961 5.320263 11.572801 6.641349 4.724053 2.480216 7.018571 2.158655 5.582329 1.100343 2.943992 7.968537 2.702419 7.688361 3.419424 9.071421 4.605885 9.312602 4.096076 9.805308 4.873804 5.310295 5.610716 1.811925 0.000000 5.562859 4.558736 4.559113 5.563312 7.556473 8.200372 8.200199 7.556270 8.964468 8.964439 2.484388 2.484384 4.397476 4.397550 2.982237 2.982387 1.102562 5.461113 5.040293 5.040405 5.461303 6.435740 6.773908 6.773793 6.435628 7.189650 7.189641 2.669100 3.229363 3.229659 2.669174 0.000000 4.560295 5.561091 5.561546 4.560671 8.199401 7.557665 7.557464 8.199226 8.964600 8.964629 2.484371 2.484372 4.397264 4.397183 2.981672 2.981523 1.102564 5.040857 5.460284 5.460478 5.040965 6.773360 6.436314 6.436209 6.773237 7.189700 7.189702 3.227979 2.669000 2.668913 3.227672 1.821539 0.000000 C15H6Cl10S2 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 0 598.8205000000002 AuxInfo=1/0/N:15,16,17,13,14,18,20,19,21,24,22,25,23,26,27,1,3,2,4,7,5,8,6,9,10,11,12/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17,18,19)(20,21,22,23)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33ClClClClClClClClClClSSC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;;s11s13;s12s14;s11s12;s1s13;s2s14;s3s13;s4s14;s5s20;s6s21;s7s18;s8s19;s9s22s24;s10s23s25;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1917434 0.0261229 0.0236845 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= 24753 NPrTT= 113148 LenC2= 14391 LenP2D= 39385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 2.41D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 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= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -5969.80898663042 -5969.81540399892 -0.006417368491 -5969.87525346526 -0.059849466346 -5969.93105446593 -0.055801000668 -5970.07571858292 -0.144664116986 -5970.07920487549 -0.003486292575 -5970.07993460807 -0.000729732579 -5970.08005282252 -0.000118214448 -5970.08005976281 -0.000006940289 -5970.08057616820 -0.000516405395 -5970.08057897493 -0.000002806726 -5970.08057855653 0.000000418400 -5970.08057911751 -0.000000560987 -5970.08057912020 -0.000000002685 -5970.08057912059 -0.000000000389 -5970.08057912069 -0.000000000102 -5970.08057912080 -0.000000000106 -5970.08057912 17 5.952249507951e+03 -2.261153807674e+04 6.460685528865e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 452404 IEndB= 452404 NGot= 402653184 MDV= 402360683 LenX= 402360683 LenY= 402217358 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652472 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= 480000000 NMat= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.41D-14 1.00D-09 XBig12= 7.51D+02 1.24D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.41D-14 1.00D-09 XBig12= 1.89D+02 2.95D+00. 99 vectors produced by pass 2 Test12= 3.41D-14 1.00D-09 XBig12= 1.80D+00 1.84D-01. 99 vectors produced by pass 3 Test12= 3.41D-14 1.00D-09 XBig12= 5.69D-03 1.03D-02. 98 vectors produced by pass 4 Test12= 3.41D-14 1.00D-09 XBig12= 3.22D-06 2.03D-04. 47 vectors produced by pass 5 Test12= 3.41D-14 1.00D-09 XBig12= 7.43D-10 2.03D-06. 3 vectors produced by pass 6 Test12= 3.41D-14 1.00D-09 XBig12= 2.24D-13 4.21D-08. 3 vectors produced by pass 7 Test12= 3.41D-14 1.00D-09 XBig12= 1.12D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.57D-15 Solved reduced A of dimension 547 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.528 0.014 340.348 0.000 -0.001 160.024 687.681 0.033 687.996 0.000 -0.005 294.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4983S 2017-05-18T07:46:32.000+02:00 -100.74058 -100.74058 -100.73972 -100.73972 -100.73972 -100.73972 -100.73924 -100.73924 -100.73924 -100.73924 -88.10249 -88.10249 -10.01962 -10.01962 -10.01714 -10.01714 -10.01711 -10.01711 -10.01553 -10.01553 -10.01553 -10.01553 -9.98365 -9.98365 -9.96760 -9.96132 -9.96132 -9.21937 -9.21937 -9.21861 -9.21861 -9.21860 -9.21860 -9.21805 -9.21805 -9.21804 -9.21804 -7.70273 -7.70273 -7.04600 -7.04600 -7.04490 -7.04490 -7.04490 -7.04490 -7.04467 -7.04467 -7.04467 -7.04467 -7.03127 -7.03126 -7.03053 -7.03053 -7.03053 -7.03053 -7.03024 -7.03024 -7.02991 -7.02991 -7.02991 -7.02991 -7.02978 -7.02978 -7.02977 -7.02977 -7.02894 -7.02894 -7.02894 -7.02894 -5.72684 -5.72683 -5.72208 -5.72208 -5.71035 -5.71035 -0.88977 -0.88975 -0.84680 -0.84680 -0.83854 -0.83840 -0.80565 -0.80565 -0.79760 -0.79730 -0.77739 -0.77605 -0.76678 -0.74710 -0.72235 -0.68896 -0.68833 -0.68833 -0.65737 -0.61832 -0.58081 -0.58080 -0.57879 -0.56351 -0.55175 -0.51438 -0.51425 -0.48626 -0.48594 -0.44666 -0.44488 -0.43578 -0.43505 -0.43132 -0.43093 -0.43009 -0.42695 -0.42331 -0.41409 -0.40894 -0.40421 -0.39986 -0.39167 -0.37985 -0.37681 -0.36695 -0.36564 -0.36553 -0.34857 -0.33641 -0.32109 -0.31892 -0.31886 -0.31753 -0.31725 -0.31724 -0.31275 -0.31166 -0.30996 -0.30268 -0.30264 -0.30057 -0.29286 -0.29262 -0.28798 -0.28756 -0.27435 -0.27433 -0.25125 -0.24771 -0.24536 -0.24535 -0.20926 -0.20789 -0.10779 -0.10661 -0.10276 -0.09403 -0.08937 -0.08931 -0.05409 -0.05408 -0.03801 -0.03707 -0.03481 -0.02405 -0.01183 -0.00698 -0.00371 0.01127 0.01129 0.01882 0.04993 0.06216 0.07806 0.11773 0.12634 0.13349 0.14463 0.14471 0.14786 0.16024 0.17980 0.17987 0.18216 0.18877 0.20443 0.20583 0.21225 0.21318 0.23185 0.23339 0.25313 0.25505 0.25755 0.26972 0.27265 0.27864 0.28070 0.30336 0.30662 0.31194 0.31520 0.32154 0.32404 0.32702 0.32930 0.33219 0.33641 0.34170 0.34352 0.34495 0.34608 0.35680 0.36591 0.36988 0.37396 0.37937 0.39704 0.39820 0.40425 0.40706 0.41681 0.43535 0.44545 0.44595 0.46750 0.46774 0.47257 0.47454 0.48110 0.49099 0.49210 0.49568 0.51438 0.53449 0.54081 0.56730 0.57654 0.58004 0.58146 0.58180 0.59644 0.60450 0.60558 0.61220 0.61503 0.61524 0.62904 0.63235 0.64710 0.64723 0.64756 0.65913 0.66219 0.66262 0.66336 0.66493 0.68546 0.69414 0.69686 0.70155 0.70180 0.71587 0.71972 0.73049 0.75121 0.76286 0.76597 0.77029 0.77562 0.77789 0.78566 0.79256 0.81520 0.82236 0.83585 0.85806 0.86336 0.88877 0.88879 0.88967 0.92088 0.92641 0.94648 0.94674 0.96500 0.97195 0.99452 1.00403 1.01392 1.03890 1.04106 1.06331 1.07900 1.08865 1.09556 1.11945 1.12179 1.14443 1.16510 1.16608 1.20523 1.21053 1.26181 1.26431 1.32673 1.35341 5.11062 5.12505 5.13888 5.14295 5.20077 5.25460 5.80481 5.80530 5.81195 5.81243 5.83404 5.83420 5.83847 5.83848 5.84382 5.84426 5.85294 5.85391 5.86275 5.86342 5.86714 5.86724 5.87739 5.87775 5.87979 5.88033 5.88502 5.88539 5.89540 5.89638 5.89748 5.89748 5.94254 5.94289 5.98604 5.98670 7.35559 7.36029 8.62913 8.63068 8.78163 8.78167 8.85366 8.85436 8.91319 8.91333 8.94290 8.94291 22.20181 22.21944 22.49622 22.49885 22.49896 22.50284 22.51369 22.58660 22.59483 22.61455 22.61948 22.62752 22.62841 22.75189 22.75255 191.59309 191.59721 217.50960 217.51279 217.68569 217.68571 217.76686 217.76757 217.83516 217.83534 217.85756 217.85756 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl S S C C C C C C C C C C C C C C C H H H H H H 0.033170 0.033166 0.033174 0.033178 0.061359 0.061360 0.061357 0.061354 0.068521 0.068520 0.238140 0.238137 0.758425 0.758428 -0.788543 -0.788544 -0.824427 -0.329905 -0.329906 -0.329926 -0.329927 -0.078099 -0.078087 -0.078113 -0.078121 -0.097918 -0.097918 0.286302 0.286318 0.286333 0.286290 0.287979 0.287923 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 26 27 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl S S C C C C C C C C C C C C C C C 0.033170 0.033166 0.033174 0.033178 0.061359 0.061360 0.061357 0.061354 0.068521 0.068520 0.238140 0.238137 0.758425 0.758428 -0.215922 -0.215922 -0.248524 -0.329905 -0.329906 -0.329926 -0.329927 -0.078099 -0.078087 -0.078113 -0.078121 -0.097918 -0.097918 0.00000 5.04126745e-06 -2.56004049e-04 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