Gaussian 09 GINC-KIMIK2032 CBGUSER 000241880 EM64L-G09RevD.01 18-Jan-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 286.0505609999999 0 1 AuxInfo=1/0/N:14,12,13,8,9,15,16,10,11,7,1,2,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.4,16.1/rA:29ClClS1P4OOC3C3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s6;s8;s9;s12s13;s1s10;s2s11;s8;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7892.inp" -scrdir="/scratch/" chk=000241880.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241880 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 35 35 32 31 16 16 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 30.9737634 15.9949146 15.9949146 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 1 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 (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 1 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 15 16 4 5 6 7 10 11 8 9 12 17 13 18 15 19 20 16 21 22 14 23 14 24 25 26 27 28 29 1.7873 1.7872 1.9038 1.6598 1.6688 1.8237 1.4483 1.4516 1.3957 1.3966 1.4006 1.0938 1.399 1.0977 1.523 1.1115 1.1061 1.5217 1.1086 1.1108 1.3986 1.0887 1.3995 1.0886 1.0903 1.1059 1.1133 1.1061 1.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 4 8 7 7 12 7 7 13 5 5 5 15 15 19 6 6 6 16 16 21 8 8 14 9 9 14 12 12 13 1 1 1 10 10 26 2 2 2 11 11 28 4 4 4 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 6 7 6 7 7 10 11 8 9 9 12 17 17 13 18 18 15 19 20 19 20 20 16 21 22 21 22 22 14 23 23 14 24 24 13 25 25 10 26 27 26 27 27 11 28 29 28 29 29 107.6147 117.1452 119.6364 101.1361 109.19 100.4472 118.9248 117.399 119.4946 118.8479 121.6189 118.9233 122.0797 118.9969 119.0521 121.5226 119.4253 105.6919 103.6821 113.7192 111.075 113.4207 108.8278 102.1428 109.3522 111.0279 111.6938 112.1361 110.2261 120.0639 119.8333 120.1027 119.9692 119.9566 120.0739 120.3723 119.8168 119.8109 110.8291 107.5302 107.8405 112.0849 110.1646 108.2418 108.8851 108.2493 107.3425 111.8625 111.2536 109.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 7 3 5 7 3 3 5 5 6 6 4 4 4 4 4 4 4 4 9 9 4 4 8 8 7 7 17 17 7 7 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 8 8 23 23 9 9 24 24 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 6 6 6 7 7 7 7 7 7 10 10 10 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 10 10 10 11 11 11 8 9 8 9 8 9 15 19 20 16 21 22 12 17 12 17 13 18 13 18 14 23 14 23 14 24 14 24 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 13 25 13 25 12 25 12 25 176.3411 -60.2661 45.0529 14.3903 -102.1947 145.6603 -65.3951 112.383 59.1219 -123.1 164.9127 -17.3093 -123.3822 119.6937 1.6751 -171.0398 70.515 -51.3276 177.814 -2.0796 0.0995 -179.7941 -177.9498 2.1162 -0.221 179.845 0.0349 179.9387 179.9318 -0.1644 0.2078 -179.9976 -179.8568 -0.0622 102.5222 -137.3352 -16.7464 -145.6656 -25.523 95.0659 -22.7201 97.4225 -141.9886 67.2219 -173.1826 -50.883 -176.0093 -56.4138 65.8858 -51.7099 67.8856 -169.8148 -0.0449 -179.9727 -179.9484 0.1238 -0.0781 179.8497 -179.8725 0.0553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 9591 NPrTT= 45521 LenC2= 8404 LenP2D= 25530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.84D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00407 0.00426 0.00546 0.00890 0.01429 0.01682 0.02064 0.02091 0.02099 0.02101 0.02105 0.02122 0.02141 0.02250 0.02572 0.05466 0.05557 0.05610 0.05643 0.05852 0.05974 0.06144 0.06359 0.08332 0.11055 0.11338 0.11513 0.13472 0.13670 0.14311 0.15680 0.15811 0.15970 0.15998 0.16000 0.16004 0.16026 0.16040 0.16372 0.18458 0.21045 0.21956 0.22003 0.22015 0.22187 0.22977 0.23386 0.23913 0.24225 0.24737 0.24949 0.26664 0.26771 0.27320 0.30836 0.31201 0.32328 0.32469 0.32596 0.32769 0.32893 0.32970 0.33028 0.33361 0.33934 0.34402 0.34572 0.34803 0.34969 0.35057 0.37730 0.39679 0.40619 0.41695 0.41985 0.44757 0.45690 0.45830 0.46120 0.47151 RFO step: Lambda=-5.58798695D-08. 1 2 3 0.00217013 0.00000282 0.00000000 0.00000126 0.00000007 0.00000007 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 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 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 3.56784 3.56852 3.88320 3.31625 3.32902 3.49293 2.79568 2.78077 2.67617 2.67415 2.66877 2.06986 2.66956 2.06921 2.86858 2.09575 2.09185 2.87038 2.09684 2.09326 2.67311 2.06922 2.67334 2.06960 2.07051 2.08066 2.07745 2.08113 2.07783 1.91616 2.02093 2.11820 1.81143 1.83022 1.73341 2.08408 2.09541 2.07335 2.09195 2.11687 2.07855 2.10210 2.10246 2.07688 2.09717 2.10910 1.86869 1.89980 1.94660 1.90369 1.94588 1.89828 1.88715 1.90194 1.92517 1.89578 1.95647 1.89651 2.09744 2.08655 2.09920 2.09916 2.08627 2.09775 2.09746 2.09258 2.09315 1.94962 1.84067 1.84531 1.93957 1.94396 1.94015 1.94755 1.84422 1.84254 1.93473 1.95464 1.93522 -2.94137 -0.77088 1.03980 0.26506 -1.83595 2.56343 -1.49396 1.59984 0.68574 -2.50364 2.55432 -0.63506 -2.88993 1.33766 -0.75684 -2.59699 1.62859 -0.45200 3.09738 -0.05793 0.00429 3.13216 -3.09598 0.05539 -0.00340 -3.13521 -0.00482 3.13623 -3.13269 0.00837 0.00305 -3.14055 3.13479 -0.00881 1.28281 -2.94993 -0.77634 -2.94733 -0.89688 1.27671 -0.85073 1.19972 -2.90988 1.21194 -3.02082 -0.84941 -3.00970 -0.95927 1.21215 -0.91389 1.13654 -2.97523 0.00456 -3.13839 -3.13649 0.00374 -0.00367 3.13929 3.13995 -0.00028 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00008 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00010 -0.00012 0.00001 -0.00005 0.00010 -0.00013 -0.00001 0.00005 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00014 0.00005 0.00015 -0.00005 -0.00008 0.00014 0.00003 -0.00011 0.00012 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00013 0.00008 -0.00002 -0.00010 -0.00006 -0.00002 -0.00010 0.00009 -0.00004 0.00005 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00012 0.00009 -0.00006 -0.00012 0.00000 -0.00002 0.00003 0.00007 -0.00001 -0.00001 -0.00007 0.00000 -0.00110 -0.00113 -0.00117 0.00010 -0.00003 0.00001 0.00061 0.00031 0.00071 0.00041 0.00084 0.00053 0.00035 0.00036 0.00034 -0.00107 -0.00112 -0.00112 -0.00029 -0.00029 0.00002 0.00002 0.00032 0.00040 0.00000 0.00009 -0.00005 -0.00003 -0.00006 -0.00003 0.00002 -0.00001 -0.00007 -0.00010 0.00008 0.00019 0.00008 0.00019 0.00030 0.00019 0.00006 0.00017 0.00006 0.00014 0.00024 0.00017 0.00021 0.00031 0.00024 0.00024 0.00034 0.00027 0.00007 0.00011 0.00004 0.00008 -0.00005 -0.00009 -0.00002 -0.00006 0.00001 -0.00008 0.00004 0.00002 0.00006 0.00001 -0.00017 -0.00004 0.00003 -0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00017 0.00012 0.00000 -0.00010 0.00027 -0.00011 0.00013 0.00014 -0.00003 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00011 -0.00003 0.00009 0.00007 0.00003 -0.00004 -0.00014 0.00008 0.00001 0.00006 -0.00008 0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00009 0.00013 -0.00007 0.00002 -0.00007 0.00011 -0.00002 0.00005 -0.00005 -0.00002 -0.00183 -0.00184 -0.00191 -0.00013 0.00009 -0.00014 0.00218 0.00222 0.00220 0.00224 0.00212 0.00216 0.00098 0.00098 0.00099 0.00058 0.00054 0.00040 0.00020 0.00033 0.00016 0.00029 -0.00018 -0.00042 -0.00014 -0.00038 -0.00005 -0.00007 -0.00017 -0.00020 0.00001 -0.00004 0.00025 0.00020 0.00067 0.00075 0.00082 0.00060 0.00069 0.00076 0.00062 0.00070 0.00077 -0.00072 -0.00060 -0.00062 -0.00067 -0.00054 -0.00056 -0.00059 -0.00047 -0.00049 -0.00008 -0.00001 -0.00006 0.00002 0.00010 0.00003 0.00015 0.00007 -0.00007 -0.00018 -0.00007 0.00003 0.00001 0.00011 -0.00030 -0.00005 0.00007 -0.00007 -0.00004 0.00000 0.00002 0.00000 0.00004 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00009 -0.00002 0.00005 0.00005 0.00022 -0.00019 0.00028 0.00017 -0.00015 0.00015 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00002 0.00004 0.00007 -0.00004 -0.00004 -0.00005 -0.00025 0.00017 -0.00003 0.00011 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00013 0.00008 -0.00015 0.00002 -0.00007 0.00000 -0.00004 0.00018 -0.00002 0.00004 -0.00012 -0.00002 -0.00292 -0.00296 -0.00308 -0.00003 0.00006 -0.00013 0.00279 0.00253 0.00291 0.00265 0.00295 0.00269 0.00133 0.00134 0.00133 -0.00049 -0.00058 -0.00072 -0.00008 0.00005 0.00018 0.00031 0.00013 -0.00002 -0.00014 -0.00029 -0.00010 -0.00010 -0.00023 -0.00022 0.00002 -0.00005 0.00017 0.00010 0.00075 0.00094 0.00090 0.00079 0.00099 0.00094 0.00067 0.00087 0.00083 -0.00058 -0.00036 -0.00045 -0.00046 -0.00023 -0.00032 -0.00035 -0.00013 -0.00022 -0.00001 0.00010 -0.00002 0.00010 0.00005 -0.00006 0.00012 0.00001 3.56777 3.56834 3.88312 3.31629 3.32903 3.49304 2.79538 2.78072 2.67624 2.67408 2.66872 2.06986 2.66958 2.06921 2.86862 2.09577 2.09188 2.87034 2.09683 2.09327 2.67313 2.06922 2.67330 2.06960 2.07051 2.08065 2.07747 2.08112 2.07785 1.91607 2.02091 2.11825 1.81148 1.83044 1.73322 2.08435 2.09558 2.07320 2.09210 2.11686 2.07856 2.10211 2.10243 2.07688 2.09712 2.10914 1.86871 1.89984 1.94667 1.90365 1.94584 1.89822 1.88690 1.90211 1.92514 1.89589 1.95642 1.89655 2.09743 2.08656 2.09919 2.09917 2.08625 2.09776 2.09746 2.09258 2.09314 1.94975 1.84076 1.84516 1.93959 1.94389 1.94015 1.94751 1.84440 1.84252 1.93477 1.95452 1.93520 -2.94430 -0.77385 1.03672 0.26504 -1.83589 2.56331 -1.49117 1.60237 0.68865 -2.50100 2.55728 -0.63237 -2.88860 1.33900 -0.75551 -2.59748 1.62800 -0.45272 3.09730 -0.05789 0.00447 3.13247 -3.09585 0.05537 -0.00354 -3.13550 -0.00492 3.13614 -3.13292 0.00814 0.00308 -3.14060 3.13497 -0.00871 1.28356 -2.94898 -0.77544 -2.94654 -0.89589 1.27765 -0.85006 1.20059 -2.90905 1.21135 -3.02118 -0.84985 -3.01015 -0.95950 1.21183 -0.91424 1.13641 -2.97545 0.00455 -3.13829 -3.13651 0.00384 -0.00361 3.13923 3.14007 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.007195 0.002169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.533465e-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 1 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 15 16 4 5 6 7 10 11 8 9 12 17 13 18 15 19 20 16 21 22 14 23 14 24 25 26 27 28 29 1.888 1.8884 2.0549 1.7549 1.7616 1.8484 1.4794 1.4715 1.4162 1.4151 1.4123 1.0953 1.4127 1.095 1.518 1.109 1.107 1.5189 1.1096 1.1077 1.4145 1.095 1.4147 1.0952 1.0957 1.101 1.0993 1.1013 1.0995 -DE/DX = 0.0|-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 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 3 3 3 5 5 6 4 4 4 4 8 7 7 12 7 7 13 5 5 5 15 15 19 6 6 6 16 16 21 8 8 14 9 9 14 12 12 13 1 1 1 10 10 26 2 2 2 11 11 28 4 4 4 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 6 7 6 7 7 10 11 8 9 9 12 17 17 13 18 18 15 19 20 19 20 20 16 21 22 21 22 22 14 23 23 14 24 24 13 25 25 10 26 27 26 27 27 11 28 29 28 29 29 109.7879 115.7907 121.3642 103.7871 104.8636 99.3168 119.4088 120.058 118.7942 119.8598 121.2878 119.0921 120.4414 120.4618 118.9964 120.1587 120.8425 107.0683 108.8505 111.5321 109.0732 111.4908 108.7633 108.1256 108.9734 110.3039 108.6202 112.0972 108.6622 120.1745 119.5504 120.2751 120.2728 119.5347 120.1924 120.1756 119.896 119.9284 111.705 105.4629 105.7286 111.1292 111.381 111.1626 111.5862 105.666 105.57 110.8518 111.9926 110.8797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 6 7 3 5 7 3 3 5 5 6 6 4 4 4 4 4 4 4 4 9 9 4 4 8 8 7 7 17 17 7 7 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 8 8 23 23 9 9 24 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 5 5 5 6 6 6 7 7 7 7 7 7 10 10 10 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 10 10 10 11 11 11 8 9 8 9 8 9 15 19 20 16 21 22 12 17 12 17 13 18 13 18 14 23 14 23 14 24 14 24 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 13 25 13 25 12 25 12 -168.5283 -44.1682 59.5763 15.187 -105.1923 146.8739 -85.5979 91.664 39.29 -143.4481 146.3519 -36.3863 -165.5808 76.6423 -43.364 -148.7966 93.3111 -25.8977 177.4669 -3.3193 0.2457 179.4595 -177.3869 3.1736 -0.1949 -179.6344 -0.2763 179.6929 -179.4898 0.4793 0.1748 -179.9403 179.6104 -0.5048 73.4995 -169.0185 -44.4812 -168.8693 -51.3873 73.15 -48.7431 68.7389 -166.7238 69.4388 -173.0804 -48.6675 -172.4429 -54.9621 69.4509 -52.3618 65.119 -170.4681 0.2614 -179.8168 -179.7075 0.2143 -0.2101 179.8681 179.9059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.0505609999999 AuxInfo=1/0/N:14,12,13,8,9,15,16,10,11,7,1,2,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.4,16.1/rA:29ClClS1P4OOC3C3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s6;s8;s9;s12s13;s1s10;s2s11;s8;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.578001 0.000000 5.661917 5.230635 0.000000 4.246755 4.382336 1.903822 0.000000 3.499780 5.535324 2.879572 1.659791 0.000000 5.112100 2.966742 3.051015 1.668837 2.570971 0.000000 3.582665 4.691922 3.222418 1.823663 2.840871 2.685977 0.000000 3.029537 6.068349 3.802391 2.789281 3.364528 3.991835 1.395714 0.000000 4.393174 3.944729 4.195533 2.780988 3.912584 2.863052 1.396586 2.437684 0.000000 2.729435 5.824619 4.255932 2.679141 1.448298 3.070085 3.201322 3.651156 4.011872 0.000000 6.472084 2.696328 3.252099 2.668627 3.501625 1.451563 3.976135 5.261440 4.093032 4.200824 0.000000 3.452518 6.724256 5.092135 4.091239 4.685420 5.073179 2.408462 1.400630 2.805535 4.727909 6.378271 0.000000 4.689256 4.902839 5.391029 4.085203 5.090499 4.245500 2.409419 2.807896 1.399019 5.008902 5.458000 2.427775 0.000000 4.276781 6.230242 5.760420 4.599372 5.403589 5.172143 2.776328 2.424991 2.423223 5.309159 6.457499 1.398607 1.399513 0.000000 1.787315 7.249006 5.028234 3.700781 2.368588 4.478478 3.865117 3.751388 4.841492 1.522988 5.635595 4.666607 5.575680 5.498592 0.000000 7.246304 1.787233 4.720260 3.900303 4.663792 2.313387 4.819830 6.194804 4.518928 5.001905 1.521672 7.131716 5.741997 6.937829 6.511806 0.000000 2.907935 6.803153 3.629852 2.949724 3.167907 4.422609 2.183077 1.093753 3.437301 3.624642 5.599769 2.154836 3.901486 3.408968 3.433047 6.708375 0.000000 5.150626 2.872680 4.326698 2.926537 4.133990 2.382591 2.181414 3.437245 1.097734 4.244637 3.427434 3.903217 2.161311 3.414449 5.335652 3.584321 4.354225 0.000000 3.643127 5.963311 4.783958 3.339379 2.023531 3.340888 4.158476 4.738311 4.838202 1.111548 4.201755 5.820525 5.899865 6.325012 2.184608 4.869917 4.697735 4.868061 0.000000 2.728247 5.215403 4.562442 2.731909 2.147013 2.786888 2.768222 3.398320 3.247799 1.106054 4.097088 4.282754 4.163082 4.604465 2.209516 4.653635 3.697211 3.441272 1.803449 0.000000 6.606966 3.700756 3.374988 2.991218 3.345548 2.098202 4.580279 5.747911 4.927414 4.102066 1.108577 6.975493 6.318371 7.214594 5.497043 2.188958 5.905957 4.373258 3.883381 4.258381 0.000000 6.999112 2.847071 2.856120 2.864420 4.014864 2.120846 4.114252 5.341322 4.250084 4.940755 1.110784 6.438580 5.570459 6.532193 6.274095 2.196161 5.660804 3.642066 5.085238 4.862900 1.820502 0.000000 3.647748 7.808095 5.781491 4.948671 5.365982 6.066079 3.397352 2.159707 3.894267 5.388807 7.363852 1.088735 3.413831 2.160760 5.038943 8.180867 2.472495 4.991937 6.496343 5.061375 7.898212 7.402121 0.000000 5.586204 4.832898 6.243865 4.940159 5.986523 4.806922 3.398724 3.896448 2.159427 5.823829 5.906502 3.413324 1.088558 2.161121 6.476695 5.929686 4.990006 2.481921 6.624014 4.882650 6.846630 6.022883 4.311504 0.000000 4.965089 7.044999 6.807996 5.689597 6.458588 6.216173 3.866637 3.411749 3.410083 6.281025 7.488891 2.159013 2.159765 1.090310 6.360853 7.882364 4.304380 4.311074 7.290123 5.544138 8.274651 7.549453 2.486800 2.487046 0.000000 2.368181 7.954149 6.017183 4.685814 3.244517 5.262751 4.895379 4.802071 5.760128 2.192956 6.350902 5.608514 6.442756 6.373798 1.105913 7.108830 4.497072 6.184087 2.382465 2.829461 6.110697 7.091084 5.920041 7.275239 7.168603 0.000000 2.377666 7.718153 4.673007 3.740040 2.351300 4.813182 4.124139 3.845779 5.305455 2.174402 5.843449 4.881494 6.092289 5.910335 1.113339 6.917522 3.230012 5.851035 2.771150 3.049487 5.609287 6.349644 5.139771 7.073341 6.796228 1.798166 0.000000 8.278422 2.378195 5.346542 4.806749 5.512398 3.312592 5.858855 7.223781 5.582148 5.921174 2.189179 8.190606 6.792537 8.002179 7.433596 1.106112 7.687988 4.631519 5.668715 5.665304 2.536971 2.617190 9.234856 6.934588 8.939823 7.984544 7.784002 0.000000 6.893138 2.367615 5.286586 4.139211 4.590839 2.489938 4.945885 6.288328 4.615486 4.612411 2.183737 7.183258 5.780903 6.965094 6.128452 1.108968 6.815319 3.712880 4.344973 4.193486 2.589269 3.115474 8.222348 5.944214 7.885291 6.591083 6.673659 1.804441 0.000000 0.4500570 0.2483957 0.2116121 -18.79021 -9.97336 -9.97275 -9.96261 -9.95958 -9.92995 -9.92209 -9.91700 -9.91669 -9.91424 -9.91372 -9.17708 -9.17675 -7.64881 -7.00270 -7.00226 -6.98890 -6.98867 -6.98849 -6.98837 -6.45786 -5.67361 -5.66163 -5.66050 -4.67453 -4.67414 -4.67110 -0.99829 -0.95907 -0.80577 -0.80242 -0.79831 -0.73796 -0.69434 -0.69187 -0.67878 -0.66877 -0.59134 -0.57435 -0.56280 -0.55906 -0.52591 -0.49385 -0.48986 -0.45180 -0.44712 -0.43367 -0.42173 -0.41553 -0.40930 -0.40131 -0.39423 -0.39027 -0.38325 -0.37507 -0.36441 -0.35562 -0.34268 -0.32399 -0.31973 -0.31523 -0.29454 -0.27912 -0.26948 -0.26228 -0.26049 -0.25614 -0.25405 -0.24692 -0.23189 -0.21650 -0.20677 -0.06407 -0.04791 -0.00882 -0.00354 0.00428 0.00723 0.03863 0.05426 0.07292 0.08552 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22.78878 41.46392 41.54035 166.72760 191.56091 217.55515 217.61114 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74382 1.22405 0.97389 1.01165 1.08279 0.92141 1.78770 1.79857 1.80239 0.22840 0.22752 0.22761 0.73373 0.87141 0.91590 0.64024 0.85941 0.95809 0.74381 1.22407 0.97362 1.01227 1.08229 0.91912 1.79840 1.78716 1.80304 0.22761 0.22850 0.22754 0.86849 0.72669 0.92452 0.86233 0.61796 0.97603 0.74107 1.22732 0.97753 1.00956 1.06731 0.94157 1.80401 1.80451 1.78894 0.21039 0.21028 0.21249 0.76537 0.77184 0.58674 0.83958 0.85490 0.35940 0.74225 1.22729 0.95412 1.02539 1.01874 0.43986 1.83174 1.82825 1.83402 0.16458 0.16617 0.16144 0.59035 0.53842 0.65791 0.46182 0.41463 0.27423 1.13237 0.85936 0.93473 0.94148 1.29301 1.10059 1.04742 0.50610 0.35038 0.27238 1.13231 0.85946 0.92639 0.96078 1.00949 1.27962 1.15955 0.24941 0.49295 0.43165 1.17429 0.81397 0.73627 0.56064 0.89565 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-106.9384 -120.5837 -132.2375 5.8999 5.5026 3.3260 12.9815 -0.6639 -12.3176 5.8999 5.5026 3.3260 -30.6517 16.7031 27.2940 -42.9479 -24.4735 -1.0969 -25.1190 -8.3640 19.0727 26.8023 -3102.5465 -2417.0801 -1243.9550 500.0235 182.3840 532.0438 65.2885 193.2582 44.5528 -1086.7197 -808.7276 -609.4232 -12.9243 42.1940 157.1825 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 0 286.0505609999999 AuxInfo=1/0/N:14,12,13,8,9,15,16,10,11,7,1,2,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.4,16.1/rA:29ClClS1P4OOC3C3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s6;s8;s9;s12s13;s1s10;s2s11;s8;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.770760 0.000000 5.986391 4.983259 0.000000 4.695583 4.441016 2.054899 0.000000 3.269996 5.915901 3.121516 1.754887 0.000000 5.695332 3.232791 3.236666 1.761643 2.767040 0.000000 4.645317 4.746339 3.404834 1.848380 2.856620 2.752128 0.000000 3.871360 6.151002 4.152690 2.818450 3.169092 4.010292 1.416167 0.000000 5.878010 4.001133 4.222804 2.832589 4.092191 3.024591 1.415099 2.467703 0.000000 2.826441 6.312614 4.514108 2.796058 1.479410 3.137131 3.354939 3.550843 4.393762 0.000000 6.897584 2.825539 3.465225 2.804567 3.764692 1.471519 4.082716 5.373901 4.217156 4.256194 0.000000 4.623386 6.824499 5.406154 4.135181 4.534984 5.115803 2.438200 1.412250 2.837851 4.693767 6.500693 0.000000 6.388860 4.987931 5.459192 4.144264 5.217821 4.390734 2.436446 2.835485 1.412673 5.356084 5.588578 2.452337 0.000000 5.854266 6.333900 5.957070 4.659250 5.398778 5.270400 2.811856 2.450227 2.451908 5.483518 6.591326 1.414547 1.414669 0.000000 1.888022 7.820747 5.495996 4.062691 2.410650 4.619906 4.554629 4.351862 5.707736 1.517989 5.636987 5.386396 6.524602 6.389086 0.000000 8.042078 1.888379 4.760460 4.020281 5.082803 2.421416 4.859633 6.236125 4.554117 5.329636 1.518938 7.162326 5.767299 6.964701 6.769963 0.000000 3.044311 6.861875 4.085690 2.940944 2.767477 4.368714 2.185649 1.095321 3.458414 3.259541 5.674125 2.182336 3.930756 3.445343 3.746047 6.728699 0.000000 6.618864 2.917724 4.205058 2.959954 4.412379 2.610315 2.181381 3.456324 1.094981 4.736572 3.544821 3.932762 2.186482 3.448880 6.172967 3.632035 4.357921 0.000000 3.799089 6.003619 4.831491 3.159790 2.116319 2.912958 3.969194 4.444908 4.794951 1.109024 3.789808 5.570760 5.852396 6.187466 2.152781 4.760777 4.285160 4.904737 0.000000 2.937470 6.131955 4.885125 2.942234 2.148515 3.196108 2.860296 2.977450 3.739478 1.106959 4.526263 3.913431 4.516882 4.591918 2.181936 5.389771 2.939810 4.204212 1.801404 0.000000 6.842673 3.800549 3.943086 3.313610 3.779968 2.111473 4.782479 5.952526 5.101232 4.139925 1.109600 7.158061 6.472016 7.380712 5.367287 2.148178 6.094679 4.526174 3.472212 4.622332 0.000000 7.253905 2.975643 2.791553 2.837651 4.006490 2.126879 4.245966 5.513412 4.442713 4.822994 1.107708 6.675070 5.827464 6.807374 6.137740 2.190904 5.767842 3.794315 4.521835 5.153137 1.801341 0.000000 4.536300 7.916668 6.159137 4.990394 5.131688 6.085778 3.430798 2.172274 3.932833 5.231563 7.483331 1.094986 3.445689 2.182134 5.649681 8.208957 2.507601 5.027732 6.198256 4.485014 8.078339 7.644397 0.000000 7.423053 4.917817 6.241737 5.004785 6.178244 4.982230 3.429356 3.930669 2.172648 6.261620 6.037533 3.445299 1.095185 2.181523 7.483846 5.949760 5.025938 2.513965 6.645287 5.400698 6.977956 6.296389 4.351858 0.000000 6.595914 7.158946 7.005421 5.754788 6.450436 6.319098 3.907525 3.441479 3.443048 6.456434 7.626277 2.178631 2.179089 1.095669 7.275349 7.904820 4.349409 4.353766 7.165885 5.513598 8.430360 7.851850 2.512703 2.512092 0.000000 2.425980 8.335053 6.493724 4.937318 3.380072 5.215317 5.306455 5.115201 6.321700 2.172910 6.207229 6.000794 7.051744 6.912867 1.101039 7.195356 4.611333 6.754619 2.448643 2.594769 5.858884 6.841965 6.225607 7.945994 7.728235 0.000000 2.428679 8.183658 5.385503 4.304395 2.553184 4.953081 5.137325 4.992427 6.368730 2.174768 5.761153 6.142344 7.298631 7.203238 1.099342 7.022622 4.265766 6.766531 2.593887 3.092517 5.358212 6.145032 6.396650 8.278192 8.130695 1.815158 0.000000 8.936922 2.429389 5.347517 4.904093 5.899177 3.388721 5.896063 7.271040 5.613714 6.189554 2.170451 8.232219 6.822593 8.039511 7.567055 1.101285 7.714261 4.664590 5.530821 6.358020 2.460391 2.577135 9.276604 6.958381 8.975100 7.973810 7.713842 0.000000 7.899985 2.426853 5.475702 4.357705 5.212811 2.610910 4.969852 6.287371 4.590809 5.150366 2.183358 7.121715 5.690271 6.868146 6.577549 1.099541 6.818286 3.724759 4.489745 5.094291 2.571713 3.109178 8.151563 5.824878 7.759468 6.850057 6.950959 1.812449 0.000000 0.4153377 0.2201899 0.1782157 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= 208 208 208 208 209 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 45521 LenC2= 8279 LenP2D= 24858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.11D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 207 207 207 207 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2197.35847466371 -2197.42518080526 -0.066706141552 -2197.63467766178 -0.209496856518 -2197.63394589617 0.000731765608 -2197.66521629388 -0.031270397709 -2197.66569038881 -0.000474094938 -2197.66576046197 -0.000070073160 -2197.66576782289 -0.000007360918 -2197.66591289134 -0.000145068452 -2197.66591330300 -0.000000411651 -2197.66591312503 0.000000177970 -2197.66591369484 -0.000000569809 -2197.66591370957 -0.000000014733 -2197.66591371057 -0.000000001002 -2197.66591371064 -0.000000000070 -2197.66591371066 -0.000000000023 -2197.66591371064 0.000000000021 -2197.66591371 17 2.191603860781e+03 -8.570932761076e+03 2.496315978129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68627600e-01 4.59112765e-01 1.36362487e+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 17 17 16 15 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036332232 -0.008215396 0.010729729 -0.013276096 -0.035565353 0.005473463 0.017233784 -0.003417126 -0.082998530 -0.036311388 -0.018015482 0.025243578 -0.001194475 0.025642837 0.002072283 0.011420076 -0.011679293 0.015931121 0.011489208 0.004982818 -0.001120631 -0.008846935 0.004745967 -0.009103689 0.008591345 -0.012198103 0.009634545 0.012293784 0.019379311 0.008554326 0.012697369 -0.002391002 0.009284413 -0.006310061 0.003131146 -0.004765288 0.000186831 -0.006805612 0.004441369 -0.009604757 -0.005308742 0.003542972 0.021423111 0.025148510 -0.000629303 0.023559345 0.026362613 -0.000395929 0.002592839 -0.000336874 -0.000971325 -0.000979676 0.003261942 -0.002227056 -0.005490728 -0.000222324 0.003776868 -0.001310981 0.000959612 -0.000536582 0.002005145 -0.001992898 -0.001310270 0.001249194 0.002886013 0.002472180 -0.003609461 0.001832063 -0.001121652 0.000649033 -0.003705627 0.002466903 -0.003259121 -0.001716393 0.001128374 -0.000270393 -0.002668705 -0.000234062 0.003587077 -0.004283039 0.007587568 -0.002650190 0.000489690 -0.000757523 0.000468353 -0.000300551 -0.006167854 0.082998530 0.014404406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2197.70766271144 -2197.70769955906 -0.000036847628 -2197.70769908164 0.000000477429 -2197.70769989601 -0.000000814372 -2197.70769995169 -0.000000055678 -2197.70769996060 -0.000000008917 -2197.70769996116 -0.000000000553 -2197.70769996127 -0.000000000118 -2197.70769996127 0.000000000000 -2197.70769996 9 2.190276374760e+03 -8.409825045501e+03 2.416559515890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 -100.695942 -100.692681 -88.057307 -76.488291 -18.802145 -18.796212 -9.976865 -9.976763 -9.971511 -9.969172 -9.942934 -9.928180 -9.926835 -9.926158 -9.924105 -9.923924 -9.174545 -9.171329 -7.658066 -7.000366 -6.997194 -6.986708 -6.986436 -6.983573 -6.983086 -6.459324 -5.684538 -5.671123 -5.669923 -4.676670 -4.675894 -4.673324 -0.964686 -0.937413 -0.797845 -0.781292 -0.777606 -0.722617 -0.694215 -0.688687 -0.683057 -0.660659 -0.591270 -0.571648 -0.565626 -0.561520 -0.527116 -0.486004 -0.483758 -0.445221 -0.439916 -0.438561 -0.421108 -0.415532 -0.411682 -0.401556 -0.394940 -0.391443 -0.388697 -0.367395 -0.356534 -0.349083 -0.342405 -0.325965 -0.320419 -0.318164 -0.292356 -0.266526 -0.263921 -0.261574 -0.259640 -0.256863 -0.252755 -0.251377 -0.243730 -0.213918 -0.205178 -0.074467 -0.058683 -0.055971 -0.038337 -0.035170 -0.030226 0.011208 0.043864 0.068733 0.077639 0.090231 0.091714 0.098859 0.108570 0.114973 0.119850 0.124302 0.131168 0.144270 0.146534 0.152498 0.157827 0.161797 0.169167 0.173807 0.180432 0.206491 0.211849 0.236000 0.248113 0.254040 0.255260 0.261760 0.268695 0.275469 0.281190 0.295301 0.299177 0.310352 0.310586 0.321853 0.331806 0.337680 0.344125 0.347349 0.365594 0.370272 0.379588 0.389620 0.399638 0.400559 0.409850 0.421811 0.428370 0.443962 0.469667 0.478996 0.500328 0.506340 0.539101 0.558288 0.572671 0.593510 0.594339 0.601051 0.605136 0.611108 0.620967 0.642920 0.647904 0.687224 0.700613 0.708506 0.712122 0.730321 0.738932 0.753721 0.769615 0.786547 0.829300 0.843059 0.854646 0.859520 0.873971 0.899928 0.919509 0.926458 0.943891 0.962683 0.984787 0.993139 1.009612 1.044573 1.045935 1.071025 1.078509 1.085404 1.095991 1.115525 1.124631 1.168075 1.175208 1.202808 1.236795 1.272992 1.335709 1.479602 1.539672 1.680040 4.633293 4.705148 4.759468 5.134262 5.150663 5.230662 5.898820 5.900537 5.914116 5.917040 5.931389 5.937969 6.325536 7.296476 8.650791 8.652278 22.299888 22.437006 22.452595 22.522631 22.537240 22.572324 22.577851 22.622851 22.661011 22.761925 41.429921 41.513522 166.703439 191.484903 217.522244 217.524008 137.017156 137.017153 121.096287 106.132544 29.118169 29.117807 15.959266 15.959426 15.957647 15.957505 15.954204 15.954767 15.954782 15.956095 15.955849 15.955905 21.398389 21.398327 18.392696 20.479738 20.479615 20.497443 20.497860 20.497257 20.498008 15.606968 17.448033 17.468881 17.470478 14.672831 14.671611 14.674915 2.489997 2.615925 1.525268 2.300718 2.399888 2.011227 1.632802 1.958622 2.192943 2.245592 1.935887 1.762772 1.540285 1.587759 1.745083 1.139361 1.526292 1.208953 1.380862 1.348721 1.366834 1.540898 1.405105 1.420220 1.320268 1.380953 1.340078 1.818069 1.858522 1.817162 1.153579 1.572070 1.400214 2.066881 2.174260 2.257877 2.218097 2.296534 2.280789 2.252703 2.295310 1.321196 1.209680 1.813220 1.791100 1.560067 3.092264 1.457496 2.439048 2.441677 2.439954 2.198210 2.029827 1.870192 1.665710 1.456496 1.342150 1.291160 1.444352 1.374756 1.499473 1.649189 1.212981 1.227683 1.150355 1.372138 1.391030 1.494673 1.399511 1.431153 1.510469 0.957419 1.223149 1.296002 1.356593 1.281714 1.369641 1.521536 1.465773 1.368170 1.481692 1.586406 1.320370 1.782691 1.483321 1.443033 1.526818 2.126952 2.021004 1.898540 1.472806 1.604639 1.910492 1.823840 2.092754 2.091033 2.238213 2.128564 2.232050 2.012631 2.025107 2.435584 2.130962 2.630078 2.451969 2.430220 2.588137 2.201981 3.163373 2.302992 2.705709 3.122316 2.852331 2.858583 2.148918 3.082860 3.189162 2.991627 2.749947 2.826953 3.051103 2.746100 2.923516 2.825994 2.886264 2.915445 2.886191 2.969870 3.079094 2.964080 3.084949 3.008435 3.009645 2.949442 3.002813 3.070015 2.990762 3.014454 3.093145 2.914235 2.797180 2.806943 2.693378 2.638742 2.695465 3.014942 2.689246 2.703005 2.782396 2.743850 2.848632 2.908480 4.864496 5.290377 11.942126 11.491507 11.505189 13.825637 13.833603 13.654390 16.533490 16.519796 16.566002 16.565951 16.517276 16.518757 25.436509 29.512806 34.756440 34.756684 57.407575 57.406769 57.407073 57.407739 57.405849 57.379873 57.380384 57.393349 57.395549 57.381813 105.852162 105.845549 431.538305 494.977108 561.705834 561.706199 2.190276374760D+03 PT3614.100S 2018-01-19T00:12:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl S P O O C C C C C C C C C C H H H H H H H H H H H H H -0.008587 -0.003454 -0.172826 0.668798 -0.437819 -0.501604 -0.076287 -0.281901 -0.274690 -0.242950 -0.187531 -0.214260 -0.224513 -0.225512 -0.592427 -0.608111 0.284159 0.297443 0.236925 0.262796 0.231700 0.261756 0.242181 0.240764 0.236185 0.261719 0.294847 0.259209 0.273988 0.00000 -18.79621 -9.97686 -9.97676 -9.97151 -9.96917 -9.94293 -9.92818 -9.92684 -9.92616 -9.92411 -9.92392 -9.17454 -9.17133 -7.65807 -7.00037 -6.99719 -6.98671 -6.98644 -6.98357 -6.98309 -6.45932 -5.68454 -5.67112 -5.66992 -4.67667 -4.67589 -4.67332 -0.96469 -0.93741 -0.79785 -0.78129 -0.77761 -0.72262 -0.69422 -0.68869 -0.68306 -0.66066 -0.59127 -0.57165 -0.56563 -0.56152 -0.52712 -0.48600 -0.48376 -0.44522 -0.43992 -0.43856 -0.42111 -0.41553 -0.41168 -0.40156 -0.39494 -0.39144 -0.38870 -0.36739 -0.35653 -0.34908 -0.34241 -0.32596 -0.32042 -0.31816 -0.29236 -0.26653 -0.26392 -0.26157 -0.25964 -0.25686 -0.25276 -0.25138 -0.24373 -0.21392 -0.20518 -0.07447 -0.05868 -0.05597 -0.03834 -0.03517 -0.03023 0.01121 0.04386 0.06873 0.07764 0.09023 0.09171 0.09886 0.10857 0.11497 0.11985 0.12430 0.13117 0.14427 0.14653 0.15250 0.15783 0.16180 0.16917 0.17381 0.18043 0.20649 0.21185 0.23600 0.24811 0.25404 0.25526 0.26176 0.26869 0.27547 0.28119 0.29530 0.29918 0.31035 0.31059 0.32185 0.33181 0.33768 0.34412 0.34735 0.36559 0.37027 0.37959 0.38962 0.39964 0.40056 0.40985 0.42181 0.42837 0.44396 0.46967 0.47900 0.50033 0.50634 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-0.10957 0.02055 0.00466 0.00314 0.00034 -0.00453 -0.00559 -0.01291 0.00658 0.00308 0.00220 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22404 0.97391 1.01244 1.08240 0.92674 1.78299 1.80258 1.80182 0.22923 0.22775 0.22790 0.66805 0.91604 0.90609 0.58780 0.98987 0.95831 0.74383 1.22404 0.97395 1.01240 1.08256 0.92802 1.79968 1.78562 1.80203 0.22789 0.22905 0.22785 0.88015 0.70114 0.90897 0.91853 0.64676 0.96648 0.74113 1.22723 0.97882 1.00912 1.08082 0.92935 1.80336 1.80479 1.78505 0.21113 0.21085 0.21377 0.74777 0.76669 0.51966 0.86994 0.90069 0.40773 0.74234 1.22716 0.95607 1.02434 1.02125 0.52519 1.82981 1.82676 1.83102 0.16550 0.16664 0.16298 0.55612 0.51342 0.60110 0.41858 0.38360 0.31726 1.13250 0.85929 0.94331 0.96158 1.29845 1.04663 1.03633 0.50691 0.36953 0.29947 1.13244 0.85939 0.93698 0.95918 0.97816 1.28421 1.13169 0.24929 0.51843 0.44621 1.17437 0.81403 0.73940 0.58750 0.88303 0.89722 0.82900 -0.02521 0.03512 0.18020 1.17441 0.81402 0.75730 0.54389 0.89752 0.92505 0.78141 -0.05676 0.20677 0.21799 1.17442 0.81401 0.75810 0.55030 0.96114 0.87342 0.76641 0.15960 0.03879 0.16439 1.17442 0.81422 0.74932 0.58689 0.96044 0.89580 0.72797 0.17529 0.05902 0.04371 1.17442 0.81425 0.74885 0.58061 0.70153 0.92584 0.95858 0.01464 0.11504 0.14396 1.17442 0.81414 0.75715 0.52160 0.93495 0.88682 0.78127 0.13893 0.02268 0.18755 1.17442 0.81414 0.75703 0.52149 0.90728 0.90790 0.78760 -0.05295 0.17188 0.22529 1.17444 0.81415 0.75906 0.53412 0.93195 0.88876 0.77386 0.08239 0.05884 0.20446 1.17445 0.81411 0.73458 0.77249 0.71023 0.92074 0.96209 0.09299 0.13912 0.23584 1.17445 0.81412 0.73606 0.76375 0.92075 0.72466 0.94599 0.19258 0.07518 0.20245 0.50968 0.20611 0.50826 0.20624 0.51020 0.26147 0.50870 0.24679 0.51097 0.27115 0.50265 0.23870 0.51444 0.24429 0.51453 0.24678 0.51496 0.24939 0.50800 0.23663 0.50595 0.20868 0.50756 0.23225 0.50767 0.21629 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 Cl Cl S P O O C C C C C C C C C C H H H H H H H H H H H H H -0.061795 -0.058964 -0.207903 0.730850 -0.454000 -0.495981 -0.114642 -0.261603 -0.260580 -0.187091 -0.177715 -0.219514 -0.214085 -0.222028 -0.556633 -0.549995 0.284218 0.285499 0.228336 0.244509 0.217883 0.258654 0.241264 0.238696 0.235653 0.255371 0.285367 0.260190 0.276040 0.00000 5.24453034e-01 2.30667612e-01 1.99875875e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3330 0.5863 5.0803 5.2849 -105.9384 -124.6224 -132.1339 13.3293 4.4516 4.3296 14.9598 -3.7241 -11.2357 13.3293 4.4516 4.3296 -28.2855 -25.0594 85.2562 -23.4970 -30.1619 32.1311 -22.9326 -9.7350 49.3680 14.9283 -3103.3893 -3514.8965 -1112.0851 635.6886 180.6323 801.0416 67.8063 179.8172 51.8889 -1312.0456 -792.2300 -756.5822 -31.0419 35.2005 180.9260 0 -2197.7077 8.813E-9 1.939E-5 11.1222508,-2.7687971,-8.3534537,9.9100151,3.3096511,3.218928 C01 [X(C10H13Cl2O2P1S1)] 0.524453 0.2306676 1.9987587 @ 0.000003134 0.000003119 0.000007699 0.000002447 0.000029082 0.000000571 0.000001506 0.000012115 0.000007146 -0.000027193 -0.000005972 -0.000020031 0.000005846 0.000050405 0.000086930 0.000038819 -0.000019265 -0.000012951 0.000008753 -0.000032924 0.000036633 -0.000016291 -0.000004896 -0.000001009 0.000001817 0.000022332 -0.000019437 0.000006130 -0.000027556 -0.000084410 -0.000001272 0.000023764 0.000012784 0.000011548 -0.000000595 -0.000003989 -0.000007791 -0.000000865 -0.000004091 0.000018007 -0.000012533 -0.000005186 -0.000021970 -0.000009079 0.000034767 -0.000003481 -0.000007239 -0.000024013 -0.000004632 -0.000006499 -0.000005588 0.000008230 -0.000003571 -0.000007333 -0.000007302 -0.000004088 0.000017857 -0.000010318 -0.000010135 0.000006541 0.000008787 0.000007894 0.000004068 -0.000000764 0.000009489 -0.000002156 0.000003467 -0.000010945 0.000001172 0.000009682 -0.000004395 -0.000011405 0.000008102 -0.000012090 -0.000011273 -0.000012134 0.000000085 0.000003874 -0.000021708 0.000000021 -0.000009370 0.000003884 0.000012204 0.000000743 -0.000005303 0.000002138 0.000001458 286.0505609999999 AuxInfo=1/0/N:14,12,13,8,9,15,16,10,11,7,1,2,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.4,16.1/rA:29ClClS1P4OOC3C3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s6;s8;s9;s12s13;s1s10;s2s11;s8;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000241880 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13Cl2O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.0505609999999 0 1 AuxInfo=1/0/N:14,12,13,8,9,15,16,10,11,7,1,2,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.4,16.1/rA:29ClClS1P4OOC3C3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s6;s8;s9;s12s13;s1s10;s2s11;s8;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4304.inp" -scrdir="/scratch/" chk=000241880-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241880 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 35 35 32 31 16 16 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 30.9737634 15.9949146 15.9949146 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 1 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 (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| 0.000727 0.000112 0.094768 0.032134 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.592290e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1605.2814441796 218 484 218 77 77 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 29 29 29 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 0 286.0505609999999 AuxInfo=1/0/N:14,12,13,8,9,15,16,10,11,7,1,2,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.4,16.1/rA:29ClClS1P4OOC3C3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s6;s8;s9;s12s13;s1s10;s2s11;s8;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.770760 0.000000 5.986390 4.983260 0.000000 4.695583 4.441017 2.054899 0.000000 3.269996 5.915901 3.121516 1.754886 0.000000 5.695331 3.232792 3.236666 1.761643 2.767040 0.000000 4.645318 4.746339 3.404833 1.848380 2.856620 2.752128 0.000000 3.871360 6.151003 4.152690 2.818450 3.169092 4.010292 1.416167 0.000000 5.878009 4.001133 4.222803 2.832589 4.092191 3.024590 1.415099 2.467703 0.000000 2.826440 6.312615 4.514108 2.796057 1.479409 3.137131 3.354940 3.550843 4.393762 0.000000 6.897584 2.825539 3.465225 2.804567 3.764692 1.471520 4.082716 5.373902 4.217156 4.256195 0.000000 4.623386 6.824499 5.406154 4.135182 4.534985 5.115803 2.438200 1.412250 2.837851 4.693767 6.500694 0.000000 6.388860 4.987931 5.459191 4.144264 5.217821 4.390734 2.436446 2.835485 1.412673 5.356084 5.588579 2.452337 0.000000 5.854266 6.333900 5.957070 4.659250 5.398778 5.270399 2.811855 2.450227 2.451908 5.483518 6.591327 1.414546 1.414668 0.000000 1.888022 7.820748 5.495995 4.062690 2.410650 4.619906 4.554630 4.351863 5.707736 1.517989 5.636987 5.386397 6.524602 6.389087 0.000000 8.042078 1.888379 4.760460 4.020281 5.082803 2.421417 4.859634 6.236126 4.554117 5.329636 1.518937 7.162327 5.767300 6.964701 6.769964 0.000000 3.044311 6.861875 4.085689 2.940944 2.767477 4.368714 2.185649 1.095321 3.458414 3.259540 5.674125 2.182337 3.930756 3.445343 3.746047 6.728700 0.000000 6.618864 2.917725 4.205057 2.959954 4.412378 2.610315 2.181381 3.456324 1.094980 4.736572 3.544821 3.932762 2.186482 3.448879 6.172967 3.632036 4.357920 0.000000 3.799089 6.003619 4.831490 3.159790 2.116319 2.912958 3.969195 4.444908 4.794951 1.109024 3.789809 5.570761 5.852397 6.187467 2.152781 4.760777 4.285160 4.904737 0.000000 2.937470 6.131955 4.885124 2.942234 2.148515 3.196107 2.860297 2.977451 3.739478 1.106959 4.526264 3.913432 4.516882 4.591919 2.181936 5.389771 2.939810 4.204212 1.801404 0.000000 6.842673 3.800549 3.943086 3.313610 3.779968 2.111474 4.782480 5.952527 5.101232 4.139926 1.109600 7.158062 6.472016 7.380712 5.367286 2.148178 6.094679 4.526174 3.472212 4.622332 0.000000 7.253904 2.975643 2.791553 2.837651 4.006490 2.126879 4.245966 5.513412 4.442712 4.822994 1.107708 6.675070 5.827463 6.807373 6.137740 2.190904 5.767841 3.794314 4.521835 5.153137 1.801342 0.000000 4.536299 7.916669 6.159136 4.990394 5.131688 6.085778 3.430798 2.172274 3.932834 5.231562 7.483331 1.094986 3.445689 2.182134 5.649681 8.208957 2.507602 5.027732 6.198256 4.485014 8.078339 7.644397 0.000000 7.423053 4.917817 6.241736 5.004785 6.178243 4.982229 3.429355 3.930669 2.172648 6.261620 6.037533 3.445299 1.095185 2.181523 7.483845 5.949760 5.025938 2.513965 6.645287 5.400698 6.977956 6.296388 4.351858 0.000000 6.595914 7.158946 7.005420 5.754787 6.450436 6.319097 3.907524 3.441478 3.443047 6.456434 7.626276 2.178630 2.179089 1.095669 7.275349 7.904819 4.349409 4.353765 7.165885 5.513598 8.430360 7.851849 2.512703 2.512092 0.000000 2.425981 8.335053 6.493724 4.937318 3.380072 5.215317 5.306456 5.115202 6.321700 2.172910 6.207230 6.000795 7.051744 6.912868 1.101039 7.195357 4.611333 6.754619 2.448643 2.594769 5.858884 6.841966 6.225608 7.945995 7.728235 0.000000 2.428680 8.183659 5.385503 4.304395 2.553184 4.953081 5.137326 4.992428 6.368730 2.174768 5.761154 6.142345 7.298631 7.203238 1.099342 7.022623 4.265767 6.766531 2.593887 3.092517 5.358212 6.145032 6.396651 8.278192 8.130695 1.815158 0.000000 8.936922 2.429389 5.347517 4.904092 5.899177 3.388721 5.896063 7.271040 5.613714 6.189554 2.170451 8.232219 6.822592 8.039511 7.567055 1.101284 7.714260 4.664589 5.530821 6.358020 2.460391 2.577135 9.276604 6.958380 8.975099 7.973810 7.713842 0.000000 7.899985 2.426853 5.475701 4.357705 5.212810 2.610909 4.969852 6.287371 4.590809 5.150366 2.183357 7.121716 5.690272 6.868146 6.577548 1.099542 6.818286 3.724759 4.489745 5.094290 2.571713 3.109177 8.151563 5.824878 7.759468 6.850057 6.950959 1.812449 0.000000 C10H13Cl2O2PS 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 0 286.0505609999999 AuxInfo=1/0/N:14,12,13,8,9,15,16,10,11,7,1,2,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.4,16.1/rA:29ClClS1P4OOC3C3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s6;s8;s9;s12s13;s1s10;s2s11;s8;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4153377 0.2201899 0.1782157 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= 9591 NPrTT= 45521 LenC2= 8279 LenP2D= 24858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.11D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 207 207 207 207 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2197.39646225969 -2197.42044268787 -0.023980428186 -2197.66991052526 -0.249467837386 -2197.66922695708 0.000683568184 -2197.70608665127 -0.036859694190 -2197.70748440450 -0.001397753239 -2197.70763523761 -0.000150833104 -2197.70769017367 -0.000054936066 -2197.70769427382 -0.000004100144 -2197.70767454560 0.000019728217 -2197.70767446916 0.000000076441 -2197.70767483434 -0.000000365183 -2197.70767514805 -0.000000313707 -2197.70767516752 -0.000000019473 -2197.70767516934 -0.000000001813 -2197.70767516961 -0.000000000274 -2197.70767516959 0.000000000023 -2197.70767516963 -0.000000000044 -2197.70767517 18 2.190276580248e+03 -8.409825355287e+03 2.416559655690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184655. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.21D-14 1.11D-09 XBig12= 2.99D+02 8.02D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.21D-14 1.11D-09 XBig12= 1.26D+02 2.31D+00. 87 vectors produced by pass 2 Test12= 1.21D-14 1.11D-09 XBig12= 5.16D-01 9.42D-02. 87 vectors produced by pass 3 Test12= 1.21D-14 1.11D-09 XBig12= 4.57D-04 1.58D-03. 69 vectors produced by pass 4 Test12= 1.21D-14 1.11D-09 XBig12= 7.93D-08 2.89D-05. 9 vectors produced by pass 5 Test12= 1.21D-14 1.11D-09 XBig12= 9.63D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.11D-09 XBig12= 2.07D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.821 -13.297 189.257 -1.013 -10.478 138.203 317.623 -21.809 331.264 -3.611 -37.499 290.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1820.500S 2018-01-19T00:19:59.000+01:00 -100.69590 -100.69269 -88.05732 -76.48828 -18.80216 -18.79619 -9.97686 -9.97676 -9.97150 -9.96917 -9.94294 -9.92819 -9.92685 -9.92616 -9.92412 -9.92394 -9.17451 -9.17134 -7.65808 -7.00033 -6.99720 -6.98667 -6.98640 -6.98358 -6.98309 -6.45932 -5.68455 -5.67113 -5.66993 -4.67666 -4.67589 -4.67331 -0.96469 -0.93741 -0.79785 -0.78128 -0.77761 -0.72262 -0.69422 -0.68869 -0.68305 -0.66066 -0.59127 -0.57165 -0.56563 -0.56152 -0.52712 -0.48601 -0.48376 -0.44522 -0.43992 -0.43856 -0.42111 -0.41553 -0.41168 -0.40155 -0.39494 -0.39144 -0.38870 -0.36740 -0.35654 -0.34908 -0.34242 -0.32597 -0.32042 -0.31816 -0.29236 -0.26653 -0.26389 -0.26157 -0.25963 -0.25687 -0.25275 -0.25137 -0.24373 -0.21392 -0.20519 -0.07447 -0.05869 -0.05597 -0.03834 -0.03517 -0.03020 0.01121 0.04383 0.06873 0.07763 0.09023 0.09171 0.09886 0.10857 0.11498 0.11984 0.12429 0.13117 0.14428 0.14655 0.15246 0.15781 0.16178 0.16917 0.17381 0.18043 0.20645 0.21184 0.23601 0.24810 0.25404 0.25527 0.26173 0.26870 0.27540 0.28118 0.29529 0.29928 0.31034 0.31059 0.32185 0.33182 0.33766 0.34413 0.34734 0.36561 0.37021 0.37948 0.38951 0.39964 0.40055 0.40984 0.42182 0.42836 0.44393 0.46969 0.47897 0.50033 0.50633 0.53912 0.55830 0.57268 0.59352 0.59433 0.60107 0.60513 0.61109 0.62095 0.64293 0.64788 0.68723 0.70064 0.70853 0.71216 0.73031 0.73894 0.75376 0.76963 0.78654 0.82930 0.84304 0.85462 0.85950 0.87395 0.89991 0.91951 0.92646 0.94387 0.96267 0.98480 0.99314 1.00961 1.04457 1.04592 1.07102 1.07853 1.08541 1.09598 1.11552 1.12464 1.16806 1.17523 1.20283 1.23680 1.27299 1.33574 1.47958 1.53968 1.68004 4.63331 4.70519 4.75948 5.13421 5.15065 5.23067 5.89879 5.90051 5.91414 5.91704 5.93137 5.93798 6.32555 7.29647 8.65081 8.65231 22.29988 22.43701 22.45259 22.52262 22.53723 22.57233 22.57785 22.62284 22.66100 22.76192 41.42992 41.51353 166.70345 191.48489 217.52227 217.52401 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 Cl Cl S P O O C C C C C C C C C C H H H H H H H H H H H H H -0.061806 -0.058953 -0.207940 0.730755 -0.453998 -0.495953 -0.114342 -0.261809 -0.260734 -0.187061 -0.177596 -0.219446 -0.214118 -0.222055 -0.556568 -0.549839 0.284251 0.285491 0.228303 0.244497 0.217853 0.258580 0.241225 0.238712 0.235685 0.255369 0.285363 0.260147 0.275988 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 Cl Cl S P O O C C C C C C C C C C -0.061806 -0.058953 -0.207940 0.730755 -0.453998 -0.495953 -0.114342 0.022442 0.024757 0.285738 0.298837 0.021779 0.024594 0.013630 -0.015835 -0.013704 0.00000 1.24801771e-01 -2.38634365e-01 -2.06165033e+00 1.83821203e+02 -1.32973337e+01 1.89257085e+02 -1.01308833e+00 -1.04783478e+01 1.38203270e+02 -9.3135 -0.0007 -0.0005 0.0020 3.9445 4.8691 19.6163 29.8985 30.6125 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1294 29.8863 30.5877 45.9405 52.1670 74.1731 81.6395 88.8784 118.5034 142.1442 153.6034 210.5395 224.7309 239.1443 247.2330 285.4152 304.0499 333.1208 368.9297 398.5185 436.0902 456.3739 483.6502 568.6869 602.5457 606.9364 609.5684 653.2155 664.8077 697.7456 706.7390 764.5551 852.7808 855.3932 864.6409 939.2417 940.2831 944.0710 980.8326 984.6927 990.5111 994.4351 1006.6097 1020.9164 1076.6860 1078.6288 1083.7904 1089.2113 1165.5479 1175.5367 1176.5448 1196.6318 1216.5874 1220.5431 1295.7210 1296.5788 1318.0773 1359.4849 1361.2445 1379.6907 1427.0060 1428.4584 1430.5859 1455.9614 1462.8570 1466.9619 1585.9797 1593.3237 2967.6492 2975.4127 3033.0208 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