Gaussian 09 GINC-KIMIK2100 CBGUSER 000155652 EM64L-G09RevD.01 31-Aug-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 322.08266099999986 0 1 AuxInfo=1/0/N:19,15,11,12,18,8,9,16,17,7,13,14,10,1,2,6,5,4,3/E:(3,4)(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.4,19.1/rA:30ClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s8;s9;s1s10;s2s10;s11s12;s13;s14;s16s17;s6;s8;s9;s11;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12927.inp" -scrdir="/scratch/" chk=000155652.chk nprocshared=8 mem=21GB #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 000155652 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 35 35 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 19 19 19 13 14 4 5 6 7 10 19 8 9 11 20 12 21 13 14 15 22 15 23 16 17 24 18 25 18 26 27 28 29 30 1.7256 1.7256 1.9629 1.6311 1.6366 1.7838 1.3653 1.4186 1.3862 1.3862 1.3948 1.0853 1.3948 1.0846 1.395 1.395 1.3948 1.0862 1.3949 1.0862 1.3949 1.3949 1.0861 1.3947 1.0871 1.3948 1.087 1.086 1.0927 1.0929 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 12 5 5 13 8 8 15 9 9 15 1 1 10 2 2 10 11 11 12 13 13 18 14 14 18 16 16 17 6 6 6 28 28 29 4 4 4 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 5 6 7 6 7 7 10 19 8 9 9 11 20 20 12 21 21 13 14 14 15 22 22 15 23 23 10 16 16 10 17 17 12 24 24 18 25 25 18 26 26 17 27 27 28 29 30 29 30 30 113.0462 111.099 123.4364 98.4839 104.4772 103.0645 127.055 120.3186 119.3873 119.3567 121.256 119.3746 121.2887 119.3346 119.3678 121.5265 119.1041 120.0049 120.0036 119.9915 119.9984 120.0023 119.9991 120.0008 120.0123 119.9868 121.1315 118.8674 120.0011 121.1318 118.8724 119.9958 120.0024 119.9987 119.9988 120.0046 120.8869 119.1086 120.007 120.8873 119.1057 120.0 119.9968 120.0033 109.6294 108.4926 111.1668 108.7898 109.8528 108.8604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 7 3 5 7 3 3 5 5 6 6 4 4 4 4 4 4 4 9 9 4 4 8 8 7 7 20 20 7 7 21 21 5 5 14 14 5 5 13 13 8 8 22 22 9 9 23 23 1 1 10 10 2 2 10 10 13 13 25 25 14 14 26 26 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 6 6 6 7 7 7 7 7 7 10 10 19 19 19 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 10 10 19 19 19 8 9 8 9 8 9 13 14 28 29 30 11 20 11 20 12 21 12 21 15 22 15 22 15 23 15 23 1 16 1 16 2 17 2 17 12 24 12 24 11 24 11 24 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 27 43.2569 -74.065 179.9994 74.1036 -167.0933 -59.9903 160.9167 -19.1196 29.9987 -150.0377 -72.4951 107.4686 89.9972 -90.0137 81.4262 -159.8964 -40.2249 179.9821 0.5187 0.0192 -179.4442 -179.9778 -0.443 -0.0149 179.5199 -0.0203 -179.8656 179.4537 -0.3916 0.0117 179.8874 -179.5345 0.3412 0.0104 179.9844 -179.9787 -0.0048 -0.0092 -179.9911 179.9799 -0.002 0.0174 -179.9316 179.8627 -0.0863 -0.0131 179.9359 -179.8888 0.0602 179.9811 -0.0237 0.0066 -179.9983 -179.9753 0.0313 0.007 -179.9864 -0.0016 179.994 -179.9968 -0.0013 -0.0052 179.9993 179.9883 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 56373 LenC2= 9961 LenP2D= 30023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.68D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00234 0.00389 0.00916 0.01927 0.01991 0.02155 0.02157 0.02158 0.02158 0.02158 0.02160 0.02160 0.02162 0.02164 0.02179 0.02182 0.02216 0.02229 0.02242 0.02300 0.02732 0.04374 0.09837 0.10344 0.10736 0.11464 0.13100 0.13891 0.15762 0.15972 0.15997 0.16000 0.16000 0.16002 0.16011 0.16015 0.16133 0.16463 0.17244 0.18348 0.20160 0.21994 0.22022 0.22041 0.23472 0.23659 0.24174 0.24840 0.25224 0.25439 0.26110 0.26964 0.31356 0.32879 0.34147 0.34564 0.34851 0.35128 0.35157 0.35241 0.35261 0.35269 0.35273 0.35393 0.35432 0.36218 0.38252 0.39692 0.41503 0.42466 0.42906 0.43647 0.44330 0.45930 0.46397 0.46504 0.46553 0.46615 0.47147 0.47767 0.49755 0.51599 0.57414 RFO step: Lambda=-4.09291226D-08. 1 2 0.00107650 0.00000091 0.00000062 0.00000016 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 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 D61 D62 D63 D64 D65 3.43047 3.42703 3.89686 3.45134 3.26980 3.47642 2.62345 2.79633 2.67422 2.66918 2.66792 2.06677 2.66825 2.07050 2.68496 2.68763 2.67402 2.06945 2.67235 2.06921 2.65822 2.65753 2.07044 2.66877 2.06617 2.66879 2.06613 2.06743 2.08948 2.07911 2.08342 1.99696 2.05006 2.10161 1.74184 1.78669 1.73031 2.14908 2.08504 2.09416 2.07145 2.11757 2.07615 2.09882 2.10815 2.08032 2.09269 2.11016 2.11088 2.13428 2.03436 2.09905 2.08721 2.09692 2.09613 2.08880 2.09825 2.07897 2.06803 2.13596 2.07516 2.07254 2.13520 2.09714 2.09263 2.09341 2.08022 2.09075 2.11222 2.08065 2.09097 2.11155 2.09984 2.09146 2.09186 1.92765 1.82467 1.92398 1.92842 1.92416 1.93297 -0.06071 -2.26547 2.24260 -0.58727 1.58097 -2.88083 -2.90716 0.23032 1.13716 -2.00855 -0.64703 2.49044 1.87977 -1.35685 0.79658 2.87109 -1.33406 3.13789 0.00918 0.00053 -3.12819 -3.13530 -0.00053 0.00212 3.13689 -0.00078 -3.14088 3.12786 -0.01224 -0.00452 3.13866 -3.13922 0.00396 -0.05554 3.06297 -3.10733 0.01117 0.04904 -3.06652 3.09953 -0.01603 -0.00162 -3.14086 3.13847 -0.00077 0.00431 -3.13964 -3.13888 0.00036 3.12085 -0.02006 0.00221 -3.13870 -3.10822 0.02756 0.00738 -3.14003 -0.01150 3.13691 3.12940 -0.00537 0.00685 -3.14156 -3.12886 0.00591 0.00000 0.00000 -0.00004 -0.00009 0.00006 0.00001 0.00000 0.00006 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00009 -0.00016 0.00009 0.00000 -0.00019 0.00033 0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00008 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00011 0.00030 -0.00004 -0.00037 0.00036 -0.00018 0.00041 -0.00019 -0.00012 0.00017 -0.00005 0.00001 -0.00003 0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00015 -0.00011 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00008 -0.00011 0.00003 -0.00003 -0.00005 0.00008 -0.00002 0.00003 -0.00001 0.00005 -0.00006 0.00001 0.00000 -0.00006 0.00006 -0.00004 -0.00001 0.00005 -0.00013 -0.00014 -0.00008 0.00008 0.00005 0.00021 -0.00104 -0.00109 -0.00089 -0.00120 -0.00144 -0.00119 0.00065 0.00063 0.00051 0.00049 0.00086 0.00084 0.00111 0.00114 0.00132 0.00127 0.00140 0.00000 0.00009 0.00002 0.00011 0.00005 -0.00002 0.00003 -0.00004 -0.00002 0.00000 -0.00010 -0.00009 -0.00008 -0.00005 -0.00002 0.00001 0.00019 0.00007 0.00014 0.00002 -0.00013 -0.00004 -0.00009 0.00000 -0.00004 0.00003 -0.00005 0.00002 0.00009 0.00002 0.00006 -0.00001 -0.00013 -0.00015 0.00000 -0.00003 0.00006 0.00002 -0.00002 -0.00006 -0.00003 0.00001 0.00000 0.00004 0.00004 0.00000 0.00008 0.00004 0.00000 0.00000 -0.00007 -0.00016 0.00004 0.00004 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00001 -0.00002 0.00000 0.00003 0.00006 -0.00012 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00004 -0.00005 0.00008 0.00002 0.00002 -0.00011 0.00014 0.00019 0.00016 0.00015 0.00015 0.00016 0.00022 0.00024 0.00018 0.00020 0.00019 0.00020 0.00011 0.00005 0.00090 0.00091 0.00079 0.00002 -0.00002 0.00001 -0.00003 -0.00008 0.00004 -0.00007 0.00005 0.00000 -0.00003 0.00004 0.00002 0.00012 0.00008 0.00000 -0.00004 -0.00006 -0.00005 0.00000 0.00001 0.00007 0.00000 0.00001 -0.00005 0.00005 -0.00006 0.00008 -0.00003 -0.00011 0.00000 -0.00007 0.00003 0.00004 0.00004 0.00003 0.00003 0.00000 0.00000 0.00006 0.00006 -0.00002 -0.00004 -0.00002 -0.00004 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00005 -0.00016 -0.00032 0.00014 0.00004 -0.00012 0.00032 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00006 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00008 0.00025 -0.00005 -0.00038 0.00036 -0.00015 0.00047 -0.00030 -0.00010 0.00014 -0.00004 0.00001 -0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00006 0.00013 -0.00007 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00007 -0.00008 0.00000 -0.00002 -0.00004 0.00006 -0.00001 0.00002 0.00000 0.00005 -0.00007 0.00002 0.00000 -0.00004 0.00004 -0.00004 0.00001 0.00003 -0.00009 -0.00020 0.00000 0.00010 0.00007 0.00010 -0.00090 -0.00090 -0.00073 -0.00105 -0.00129 -0.00103 0.00087 0.00086 0.00069 0.00068 0.00105 0.00104 0.00121 0.00119 0.00222 0.00218 0.00219 0.00002 0.00006 0.00003 0.00008 -0.00003 0.00002 -0.00004 0.00001 -0.00002 -0.00003 -0.00006 -0.00007 0.00004 0.00003 -0.00002 -0.00003 0.00014 0.00002 0.00014 0.00003 -0.00006 -0.00004 -0.00008 -0.00006 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00009 -0.00012 0.00002 -0.00001 0.00006 0.00002 0.00004 0.00000 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00005 0.00003 3.43046 3.42709 3.89671 3.45102 3.26993 3.47646 2.62334 2.79665 2.67428 2.66916 2.66791 2.06677 2.66826 2.07051 2.68498 2.68768 2.67402 2.06945 2.67236 2.06921 2.65826 2.65752 2.07044 2.66875 2.06618 2.66879 2.06614 2.06743 2.08947 2.07909 2.08342 1.99688 2.05032 2.10156 1.74146 1.78705 1.73017 2.14955 2.08474 2.09406 2.07159 2.11753 2.07616 2.09877 2.10818 2.08035 2.09268 2.11014 2.11082 2.13441 2.03429 2.09906 2.08719 2.09694 2.09614 2.08879 2.09826 2.07903 2.06796 2.13597 2.07514 2.07250 2.13526 2.09713 2.09264 2.09341 2.08026 2.09068 2.11224 2.08065 2.09093 2.11159 2.09980 2.09147 2.09189 1.92756 1.82447 1.92398 1.92851 1.92423 1.93307 -0.06161 -2.26637 2.24187 -0.58832 1.57968 -2.88186 -2.90629 0.23118 1.13785 -2.00787 -0.64598 2.49149 1.88098 -1.35566 0.79880 2.87327 -1.33187 3.13791 0.00924 0.00056 -3.12811 -3.13533 -0.00051 0.00208 3.13690 -0.00080 -3.14091 3.12780 -0.01231 -0.00448 3.13868 -3.13923 0.00393 -0.05540 3.06299 -3.10719 0.01120 0.04898 -3.06656 3.09946 -0.01609 -0.00161 -3.14089 3.13850 -0.00078 0.00428 -3.13963 -3.13889 0.00038 3.12076 -0.02018 0.00223 -3.13871 -3.10817 0.02758 0.00742 -3.14002 -0.01154 3.13689 3.12939 -0.00537 0.00686 -3.14157 -3.12881 0.00595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000013 0.004149 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.555381e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 19 19 19 13 14 4 5 6 7 10 19 8 9 11 20 12 21 13 14 15 22 15 23 16 17 24 18 25 18 26 27 28 29 30 1.8153 1.8135 2.0621 1.8264 1.7303 1.8396 1.3883 1.4798 1.4151 1.4125 1.4118 1.0937 1.412 1.0957 1.4208 1.4222 1.415 1.0951 1.4141 1.095 1.4067 1.4063 1.0956 1.4123 1.0934 1.4123 1.0934 1.094 1.1057 1.1002 1.1025 -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 = 0.0001|-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 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 11 7 7 12 5 5 13 8 8 15 9 9 15 1 1 10 2 2 10 11 11 12 13 13 18 14 14 18 16 16 17 6 6 6 28 28 29 4 4 4 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 5 6 7 6 7 7 10 19 8 9 9 11 20 20 12 21 21 13 14 14 15 22 22 15 23 23 10 16 16 10 17 17 12 24 24 18 25 25 18 26 26 17 27 27 28 29 30 29 30 30 114.4176 117.46 120.4132 99.7999 102.3698 99.1397 123.1333 119.4642 119.9864 118.6853 121.3279 118.9544 120.2533 120.7882 119.1935 119.9024 120.903 120.9446 122.2852 116.5604 120.2668 119.5884 120.1447 120.0996 119.6796 120.2208 119.116 118.4895 122.3817 118.8978 118.7476 122.3382 120.1574 119.8986 119.9438 119.1877 119.791 121.0213 119.2124 119.8038 120.9829 120.312 119.8321 119.8548 110.4462 104.5457 110.236 110.4901 110.2461 110.7508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 7 3 5 7 3 3 5 5 6 6 4 4 4 4 4 4 4 9 9 4 4 8 8 7 7 20 20 7 7 21 21 5 5 14 14 5 5 13 13 8 8 22 22 9 9 23 23 1 1 10 10 2 2 10 10 13 13 25 25 14 14 26 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 6 6 6 7 7 7 7 7 7 10 10 19 19 19 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 10 10 19 19 19 8 9 8 9 8 9 13 14 28 29 30 11 20 11 20 12 21 12 21 15 22 15 22 15 23 15 23 1 16 1 16 2 17 2 17 12 24 12 24 11 24 11 24 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 -3.4783 -129.8016 128.4914 -33.6482 90.583 -165.0591 -166.5681 13.1961 65.1543 -115.0815 -37.0722 142.692 107.7027 -77.7417 45.6405 164.5014 -76.4359 179.788 0.526 0.0301 -179.2319 -179.6394 -0.0305 0.1215 179.7304 -0.0446 -179.9592 179.2133 -0.7013 -0.2589 179.8319 -179.8638 0.227 -3.1822 175.4951 -178.0372 0.6401 2.8099 -175.6988 177.5901 -0.9186 -0.093 -179.9582 179.8211 -0.0441 0.2467 -179.8882 -179.8446 0.0205 178.8115 -1.1493 0.1263 -179.8345 -178.0881 1.5789 0.4228 -179.9102 -0.6587 179.7319 179.3017 -0.3077 0.3924 -179.9983 -179.2706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.08266099999986 AuxInfo=1/0/N:19,15,11,12,18,8,9,16,17,7,13,14,10,1,2,6,5,4,3/E:(3,4)(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.4,19.1/rA:30ClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s8;s9;s1s10;s2s10;s11s12;s13;s14;s16s17;s6;s8;s9;s11;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.438650 0.000000 5.063049 3.489210 0.000000 3.739733 3.739969 1.962946 0.000000 2.984508 2.984491 3.003387 1.631076 0.000000 2.910689 5.040352 2.973986 1.636613 2.475190 0.000000 4.761714 4.761749 3.300623 1.783849 2.701349 2.679646 0.000000 4.641722 5.302129 4.522548 2.744168 2.982691 3.297539 1.386191 0.000000 6.057585 5.489270 3.601446 2.743762 3.937483 3.631232 1.386208 2.416017 0.000000 2.722691 2.722699 3.459156 2.684788 1.365269 3.178537 4.042589 4.308145 5.230654 0.000000 5.888178 6.421713 5.682333 4.043411 4.342132 4.552325 2.400814 1.394830 2.789799 5.659947 0.000000 7.058217 6.577084 4.980526 4.043081 5.045892 4.799477 2.400738 2.789658 1.394822 6.390165 2.415979 0.000000 1.725637 4.014769 4.399954 3.525642 2.390581 3.357464 4.884959 4.993749 6.146062 1.395015 6.341079 7.283212 0.000000 4.014758 1.725644 3.657875 3.525751 2.390563 4.335332 4.884970 5.277770 5.904131 1.395012 6.567109 7.080301 2.416131 0.000000 6.986111 6.986556 5.870700 4.555974 5.209239 5.177194 2.772125 2.415831 2.416017 6.570525 1.394754 1.394943 7.366300 7.366482 0.000000 2.692158 4.515244 5.307215 4.782615 3.662694 4.597050 6.237047 6.372331 7.462176 2.416140 7.711778 8.634137 1.394886 2.789810 8.743091 0.000000 4.515127 2.692243 4.710274 4.782633 3.662650 5.352925 6.237027 6.597241 7.264197 2.416081 7.898671 8.463675 2.789700 1.394898 8.743244 2.415849 0.000000 3.993929 3.994108 5.438759 5.300461 4.155153 5.461039 6.813166 7.063934 7.948644 2.789884 8.400048 9.156537 2.415943 2.416072 9.355856 1.394740 1.394843 0.000000 3.996125 6.267897 3.603411 2.652345 3.831300 1.418595 3.160051 3.863061 3.682746 4.585462 4.853768 4.711426 4.689297 5.687564 5.214881 5.854319 6.680549 6.752214 0.000000 3.846014 5.155873 4.804847 2.893916 2.594669 3.223634 2.159161 1.085279 3.403870 3.768464 2.146300 3.874858 4.277477 4.851287 3.394758 5.632348 6.079560 6.407417 4.040119 0.000000 6.469500 5.496684 3.125587 2.897274 4.306224 3.813991 2.161112 3.404835 1.084643 5.471132 3.874326 2.143293 6.421658 6.005513 3.392772 7.659756 7.314380 8.050019 3.731606 4.309772 0.000000 6.171445 7.056104 6.634973 4.898320 4.936840 5.278383 3.386717 2.154163 3.875960 6.170123 1.086163 3.400273 6.735601 7.111032 2.154061 8.072075 8.387890 8.812033 5.625712 2.469651 4.960474 0.000000 8.064278 7.306191 5.542095 4.898010 6.010394 5.654688 3.386729 3.875816 2.154258 7.329570 3.400157 1.086159 8.258411 7.938817 2.154098 9.590496 9.316716 10.063650 5.406563 4.961005 2.465688 4.297107 0.000000 7.951853 7.952945 6.920355 5.642065 6.253065 6.219234 3.858217 3.400064 3.400224 7.607610 2.153999 2.154170 8.388290 8.388744 1.086092 9.764278 9.764675 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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 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74382 1.22403 0.97458 1.00958 1.09287 0.91764 1.79935 1.78730 1.80191 0.22697 0.22815 0.22745 0.88736 0.73218 0.91213 0.83789 0.61641 0.93890 0.74383 1.22403 0.97462 1.00959 1.09184 0.92177 1.79977 1.78649 1.80227 0.22699 0.22820 0.22738 0.89198 0.72195 0.91717 0.85344 0.59633 0.94290 0.74109 1.22729 0.97798 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-8.9385 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 0 322.08266099999986 AuxInfo=1/0/N:19,15,11,12,18,8,9,16,17,7,13,14,10,1,2,6,5,4,3/E:(3,4)(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.4,19.1/rA:30ClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s8;s9;s1s10;s2s10;s11s12;s13;s14;s16s17;s6;s8;s9;s11;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.582586 0.000000 4.909345 4.012515 0.000000 4.167793 3.640824 2.062132 0.000000 3.044711 3.068927 3.271360 1.826369 0.000000 4.059886 5.256938 3.246083 1.730302 2.721274 0.000000 5.667107 3.710869 3.387850 1.839640 2.856467 2.718354 0.000000 5.984260 4.612310 4.668981 2.826508 3.388240 3.006945 1.415135 0.000000 6.793109 3.631806 3.618253 2.806035 3.879898 3.952097 1.412468 2.464994 0.000000 2.797167 2.793630 3.512380 2.834550 1.388273 3.884465 4.007109 4.693371 4.764804 0.000000 7.333208 5.304602 5.811705 4.136459 4.664629 4.358746 2.435201 1.411802 2.833144 5.894016 0.000000 8.005112 4.486692 5.012374 4.124058 5.033533 5.054424 2.436043 2.837054 1.411979 5.953216 2.452079 0.000000 1.815324 4.095813 4.288056 3.830671 2.444294 4.471964 5.237990 5.820467 6.099105 1.420820 7.089212 7.320659 0.000000 4.100013 1.813508 3.861113 3.592004 2.461560 4.984673 4.417414 5.255476 4.789657 1.422231 6.261063 5.880540 2.418383 0.000000 8.239510 5.251095 5.954155 4.649697 5.355157 5.219466 2.810148 2.451392 2.448725 6.437314 1.415029 1.414147 7.752532 6.533094 0.000000 2.776728 4.624277 5.173045 5.079077 3.740291 5.835188 6.461852 7.117953 7.173055 2.477542 8.335464 8.384588 1.406672 2.811406 8.904339 0.000000 4.625974 2.778433 4.816306 4.897266 3.751471 6.240356 5.806671 6.657746 6.081994 2.477940 7.634457 7.143510 2.811076 1.406304 7.851038 2.449936 0.000000 4.094929 4.095450 5.391561 5.512280 4.242652 6.593683 6.694632 7.471997 7.158367 2.856511 8.568909 8.300889 2.431210 2.431207 8.942013 1.412253 1.412261 0.000000 3.745851 6.229229 3.564391 2.775330 3.551557 1.479754 4.128583 4.480128 5.256036 4.389515 5.816373 6.430189 4.554754 5.611077 6.667712 5.815342 6.683478 6.763443 0.000000 5.400028 5.102211 4.970088 2.957631 3.227781 2.625966 2.181357 1.093690 3.452646 4.597647 2.184046 3.930640 5.526892 5.407027 3.446891 6.882456 6.785626 7.421639 4.005832 0.000000 6.877778 3.420272 3.050162 2.918264 4.082293 4.299734 2.176822 3.452494 1.095661 4.716612 3.928714 2.187063 6.025292 4.570117 3.447369 6.973416 5.743037 6.844467 5.418172 4.349687 0.000000 7.813008 6.182819 6.788052 4.998784 5.353718 4.961076 3.428629 2.172379 3.928248 6.611060 1.095104 3.444647 7.721511 7.056920 2.181270 8.987123 8.416220 9.290911 6.366871 2.512408 5.023812 0.000000 8.905373 4.899664 5.541830 4.979426 5.915758 6.018287 3.428919 3.932031 2.173419 6.703204 3.445184 1.094978 8.094266 6.448692 2.181186 9.066421 7.611789 8.847240 7.338878 5.025603 2.516900 4.350727 0.000000 9.279772 6.102419 7.005776 5.745317 6.399738 6.265773 3.905776 3.442220 3.440552 7.457595 2.179060 2.178753 8.781650 7.483107 1.095629 9.909674 8.764083 9.896678 7.708582 4.351328 4.353500 2.511111 2.512173 0.000000 2.889203 5.717414 5.967942 5.915608 4.610739 6.461934 7.386787 7.983607 8.168943 3.459154 9.238432 9.400314 2.168520 3.904663 9.881678 1.093372 3.446308 2.186655 6.233519 7.648943 7.977831 9.842124 10.108998 10.896131 0.000000 5.719189 2.894084 5.411270 5.636757 4.627241 7.104244 6.345713 7.243186 6.403464 3.459914 8.089193 7.353970 3.904326 2.168309 8.139462 3.446031 1.093351 2.186239 7.627117 7.493853 5.984281 8.899152 7.683056 8.981483 4.359560 0.000000 4.951198 4.952994 6.307033 6.577137 5.336532 7.659095 7.755816 8.550044 8.154081 3.950546 9.621516 9.275897 3.423828 3.423869 9.951922 2.174532 2.174783 1.094039 7.758289 8.509319 7.783295 10.343027 9.765345 10.885184 2.520003 2.519747 0.000000 4.232735 6.304166 3.015868 2.922864 3.983934 2.134333 4.400617 5.028091 5.304793 4.633684 6.334332 6.554981 4.811111 5.709346 6.997505 5.946507 6.700343 6.795643 1.105706 4.755114 5.257185 7.004516 7.354782 8.048763 6.371597 7.587522 7.742365 0.000000 4.514097 7.185569 4.525609 3.645974 4.456322 2.053761 4.695071 4.801876 5.848227 5.395923 6.032570 6.890156 5.530304 6.643481 6.970392 6.801844 7.743690 7.805628 1.100219 4.220393 6.121312 6.445627 7.822730 7.950421 7.154549 8.693364 8.798730 1.812385 0.000000 2.754402 6.216351 3.947932 3.156686 3.355325 2.129262 4.671138 4.980922 5.860623 3.975406 6.365812 7.072374 3.835974 5.308190 7.287886 5.051000 6.255320 6.140130 1.102498 4.390952 6.005739 6.871879 8.003193 8.342061 5.349106 7.269741 7.099111 1.811571 1.812600 0.000000 0.3892108 0.2049815 0.1658492 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= 237 237 237 237 237 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 56373 LenC2= 9903 LenP2D= 29612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.31D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 237 237 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2310.21668532017 -2310.28090222907 -0.064216908901 -2310.55429914014 -0.273396911075 -2310.55943995174 -0.005140811597 -2310.61740844925 -0.057968497505 -2310.61967344779 -0.002264998540 -2310.61992485281 -0.000251405021 -2310.61999050321 -0.000065650404 -2310.61999397739 -0.000003474178 -2310.61987533354 0.000118643845 -2310.61987712575 -0.000001792202 -2310.61987636743 0.000000758318 -2310.61987764166 -0.000001274229 -2310.61987767188 -0.000000030227 -2310.61987767618 -0.000000004296 -2310.61987767685 -0.000000000673 -2310.61987767676 0.000000000093 -2310.61987767687 -0.000000000111 -2310.61987768 18 2.304500388938e+03 -9.542991066541e+03 2.887693820668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274569. IVT= 200634 IEndB= 200634 NGot= 2818572288 MDV= 2371650660 LenX= 2371650660 LenY= 2371590683 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.87820620e-01 7.14633121e-01 5.80503669e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.015962476 0.033141766 0.010434719 -0.017968832 -0.033844353 -0.000700975 0.002137683 -0.025956906 -0.041013166 -0.020893587 -0.018814585 -0.021658347 0.003498865 -0.005262045 0.054505518 0.021445927 0.044918620 0.006258322 0.005732900 -0.011375559 0.000981034 0.002772367 0.009018011 0.018360527 -0.009867127 -0.006144652 -0.012918936 0.000517861 0.000660628 -0.006539210 -0.000876113 0.004349928 0.010445926 -0.009502781 -0.003087007 -0.006282530 0.019574002 -0.010996850 -0.000856585 0.019753766 0.011967034 0.002437933 -0.011485441 -0.001458483 0.004859830 0.009698344 0.008266631 0.001390324 0.010066404 -0.007871267 -0.000741608 0.006016738 -0.000083858 -0.000374361 -0.011286899 0.013946245 -0.010842521 0.006498504 0.000952948 0.001933388 0.004644842 -0.003312125 -0.006674334 -0.000423768 0.001779999 0.005807002 -0.004340546 -0.002274915 -0.003541817 -0.005844185 -0.000816608 0.002797103 -0.000541380 0.005668877 0.000929972 -0.000320968 -0.005682993 -0.000889032 0.005390952 0.000149509 -0.000378607 -0.009553747 0.002451795 0.002603767 0.004117406 0.003627683 -0.000399440 -0.002998710 -0.003917467 -0.009933896 0.054505518 0.013283453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2310.66897954852 -2310.66902824032 -0.000048691796 -2310.66902718436 0.000001055956 -2310.66944248001 -0.000415295644 -2310.66944358743 -0.000001107417 -2310.66944279446 0.000000792970 -2310.66944395089 -0.000001156437 -2310.66944396804 -0.000000017151 -2310.66944397020 -0.000000002159 -2310.66944397094 -0.000000000734 -2310.66944397102 -0.000000000085 -2310.66944397106 -0.000000000036 -2310.66944397 12 2.302685194515e+03 -9.427066961584e+03 2.830876348528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274569. IVT= 200634 IEndB= 200634 NGot= 2818572288 MDV= 2371650660 LenX= 2371650660 LenY= 2371590683 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715930 -100.713873 -88.063539 -76.489028 -18.803874 -18.800441 -9.996903 -9.982222 -9.981532 -9.948283 -9.943591 -9.933377 -9.932940 -9.932383 -9.928345 -9.928254 -9.925955 -9.923866 -9.923768 -9.194845 -9.192787 -7.664158 -7.020793 -7.018782 -7.006999 -7.006238 -7.004762 -7.004290 -6.459882 -5.690319 -5.677105 -5.676480 -4.677113 -4.676675 -4.673838 -0.973137 -0.944899 -0.825889 -0.801093 -0.797765 -0.760523 -0.724489 -0.694419 -0.687765 -0.678339 -0.671655 -0.636839 -0.583722 -0.565505 -0.562893 -0.562260 -0.530365 -0.491344 -0.474512 -0.459451 -0.452178 -0.435433 -0.423945 -0.418735 -0.409007 -0.405891 -0.401535 -0.398680 -0.393109 -0.387972 -0.369790 -0.359038 -0.350496 -0.344446 -0.332292 -0.321987 -0.320980 -0.320560 -0.297445 -0.286883 -0.281558 -0.280631 -0.269167 -0.267227 -0.244214 -0.243020 -0.230594 -0.226365 -0.216201 -0.214663 -0.088619 -0.071006 -0.059914 -0.053796 -0.048893 -0.041763 -0.011132 -0.002656 0.000944 0.039900 0.076822 0.083379 0.087546 0.107677 0.111344 0.120839 0.124245 0.126468 0.131114 0.134820 0.145421 0.150762 0.155614 0.172434 0.177583 0.195602 0.206566 0.214656 0.220146 0.234236 0.237991 0.243069 0.244810 0.256551 0.260655 0.263488 0.267711 0.300549 0.312653 0.314960 0.323233 0.325989 0.329130 0.333274 0.341309 0.342615 0.348322 0.351979 0.358698 0.368121 0.373971 0.378972 0.381091 0.385476 0.389911 0.391925 0.399152 0.402039 0.405366 0.421586 0.433720 0.437403 0.442353 0.450357 0.456058 0.482241 0.493808 0.507297 0.517563 0.535438 0.544277 0.567624 0.576797 0.583076 0.588971 0.592288 0.604599 0.609018 0.623676 0.632620 0.645206 0.662307 0.677799 0.688983 0.695684 0.716709 0.729597 0.741779 0.754194 0.764798 0.782460 0.791994 0.807884 0.840164 0.871625 0.882114 0.894946 0.899426 0.907393 0.915316 0.933809 0.945805 0.959010 0.998604 1.006939 1.009488 1.021366 1.026267 1.065210 1.082193 1.109582 1.124306 1.152731 1.160267 1.164845 1.169748 1.193762 1.233748 1.253672 1.333869 1.406751 1.476453 1.588823 1.736468 4.637040 4.707190 4.770385 5.141592 5.162522 5.224594 5.875160 5.880647 5.897024 5.911859 5.952634 5.964936 6.317579 7.310788 8.760031 8.862413 22.221856 22.299525 22.497696 22.521676 22.524173 22.537857 22.539695 22.620294 22.624394 22.627403 22.658485 22.748036 22.755993 41.464231 41.546253 166.691002 191.506219 217.654571 217.772852 137.016897 137.016870 121.096276 106.132547 29.116718 29.117766 15.956634 15.955556 15.955685 15.958970 15.954007 15.955003 15.954886 15.956048 15.954565 15.955203 15.956141 15.955787 15.955948 21.398242 21.398252 18.392914 20.478917 20.478857 20.497403 20.498131 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-0.32304 -0.27038 0.13476 -0.00070 -0.73210 -0.12345 -0.10474 -0.20654 0.11833 -0.49761 0.20656 -0.37971 -0.18679 0.35340 -2.53196 0.42169 -0.73216 -0.01191 -0.06709 0.04578 0.11387 0.02026 -0.23196 0.22585 -0.01952 0.09181 -0.05861 0.03661 0.03375 0.00962 0.07329 -0.00849 -0.03352 -0.01083 0.32263 0.03047 0.01394 -0.00898 -0.08829 0.06983 -0.00071 0.02178 -0.20018 0.04503 0.05807 -0.00214 -0.03311 0.01603 0.00721 -0.02826 -0.00896 -0.01197 0.00196 0.02943 0.01835 0.00394 -0.00179 -0.01752 0.01419 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 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22402 0.97467 1.01018 1.09063 0.92569 1.80320 1.78184 1.80234 0.22698 0.22890 0.22773 0.93198 0.65773 0.91374 0.95230 0.56218 0.97155 0.74384 1.22401 0.97481 1.01000 1.09140 0.92820 1.79130 1.79400 1.80196 0.22784 0.22792 0.22772 0.78102 0.81301 0.90951 0.72816 0.78289 0.95821 0.74114 1.22722 0.97892 1.00879 1.08306 0.91309 1.80294 1.80119 1.78895 0.21101 0.21145 0.21323 0.74437 0.71985 0.56741 0.86196 0.82993 0.49413 0.74235 1.22713 0.95643 1.02431 1.02178 0.54560 1.82940 1.82752 1.83009 0.16557 0.16615 0.16385 0.55101 0.52640 0.58023 0.44453 0.35912 0.39604 1.13241 0.85932 0.94306 0.92899 1.00078 1.28533 1.11998 0.25662 0.46833 0.45594 1.13245 0.85935 0.94281 0.94946 1.20278 0.98708 1.20081 0.46951 0.29524 0.43036 1.17436 0.81403 0.74396 0.57138 0.83644 0.90916 0.86785 0.04045 0.01254 0.02917 1.17441 0.81403 0.75870 0.54672 0.84846 0.92456 0.83058 0.07599 0.20280 0.06485 1.17442 0.81403 0.75799 0.54325 0.85504 0.88128 0.86564 0.11971 0.07840 0.22840 1.17437 0.81401 0.76676 0.25527 0.79465 0.90396 0.84870 -0.05474 -0.22360 0.16229 1.17442 0.81414 0.75664 0.52118 0.85324 0.89166 0.85878 0.11207 0.03967 0.19379 1.17442 0.81415 0.75742 0.51688 0.85029 0.91042 0.84381 0.09092 0.16901 0.08463 1.17449 0.81391 0.74783 0.68384 0.94560 0.75181 0.84232 0.04672 -0.02917 0.25484 1.17448 0.81392 0.74801 0.67483 0.84985 0.85233 0.83827 0.03127 -0.02305 0.24872 1.17445 0.81415 0.75953 0.53010 0.86337 0.88715 0.84354 0.18082 0.04208 0.12419 1.17438 0.81412 0.75527 0.51349 0.91245 0.92838 0.77748 0.06032 0.06452 0.22805 1.17438 0.81411 0.75531 0.51417 0.88942 0.95168 0.77698 -0.03040 0.15347 0.22594 1.17440 0.81419 0.75667 0.52539 0.93841 0.90523 0.76373 0.12607 -0.02666 0.23616 1.17438 0.81437 0.75060 0.67618 0.93343 0.82844 0.86261 0.17413 0.12288 0.13950 0.51180 0.21365 0.50993 0.20899 0.51469 0.24839 0.51468 0.24803 0.51499 0.24976 0.51043 0.22936 0.51038 0.22983 0.51361 0.24552 0.50757 0.25165 0.51179 0.24820 0.51003 0.24302 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 Cl Cl S P O O C C C C C C C C C C C C C H H H H H H H H H H H -0.029514 -0.015805 -0.198662 0.642478 -0.450756 -0.469846 0.000648 -0.241115 -0.318147 0.558331 -0.215586 -0.211945 -0.232180 -0.208629 -0.219368 -0.228455 -0.225043 -0.213592 -0.476521 0.274548 0.281082 0.236921 0.237293 0.235252 0.260214 0.259784 0.240873 0.240782 0.240009 0.246949 0.00000 -1.78284124e-02 -1.14943732e-01 4.48632414e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0453 -0.2922 1.1403 1.1780 -112.6895 -128.4838 -143.9085 0.1605 -6.2171 -4.2600 15.6711 -0.1232 -15.5479 0.1605 -6.2171 -4.2600 49.2409 -53.1182 99.2431 -13.0818 -65.4567 64.8360 -19.2818 -4.5603 6.7509 -3.0444 -4845.6746 -2229.7662 -1295.6022 -194.3057 -82.3104 -295.2705 179.3213 86.0265 242.3297 -1200.5074 -1112.7083 -574.0103 72.2992 53.4513 -110.7368 0 -2310.669444 8.72E-9 2.241E-5 11.651064,-0.0915999,-11.5594641,0.1193228,-4.6222677,-3.1671924 C01 [X(C13H11Cl2O2P1S1)] -0.0178284 -0.1149437 0.4486324 @ 0.000005504 -0.000002167 0.000011954 -0.000003966 -0.000000836 -0.000013990 -0.000013518 0.000017313 0.000032669 0.000095051 -0.000052297 0.000036013 -0.000049930 -0.000003854 -0.000091337 -0.000071531 0.000028601 0.000054657 0.000006188 -0.000025865 -0.000019821 -0.000006837 0.000005051 0.000017512 -0.000004086 0.000009662 0.000004299 -0.000000966 0.000008312 0.000010554 0.000005094 -0.000004726 0.000003872 -0.000000276 -0.000006293 -0.000000392 -0.000012140 0.000018513 -0.000001142 0.000003632 -0.000010116 -0.000004547 -0.000001204 -0.000010384 -0.000001874 0.000008295 -0.000010981 -0.000002445 0.000002566 0.000002288 -0.000011830 0.000003430 0.000007570 -0.000009361 0.000039365 0.000047405 -0.000037873 0.000001228 -0.000005487 0.000006273 0.000002854 0.000001499 -0.000006184 0.000002826 -0.000010725 0.000008855 0.000002189 -0.000003793 -0.000007326 0.000002294 -0.000010972 0.000000712 -0.000001066 0.000006860 -0.000002563 0.000000311 -0.000001989 -0.000014636 0.000001962 0.000002022 -0.000011779 -0.000008388 0.000005282 0.000010346 -0.000008844 -0.000000379 0.000025708 -0.000000036 0.000000489 0.000013674 322.08266099999986 AuxInfo=1/0/N:19,15,11,12,18,8,9,16,17,7,13,14,10,1,2,6,5,4,3/E:(3,4)(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.4,19.1/rA:30ClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s8;s9;s1s10;s2s10;s11s12;s13;s14;s16s17;s6;s8;s9;s11;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000155652 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H11Cl2O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.08266099999986 0 1 AuxInfo=1/0/N:19,15,11,12,18,8,9,16,17,7,13,14,10,1,2,6,5,4,3/E:(3,4)(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.4,19.1/rA:30ClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s8;s9;s1s10;s2s10;s11s12;s13;s14;s16s17;s6;s8;s9;s11;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25732.inp" -scrdir="/scratch/" chk=000155652-Freq.chk nprocshared=8 mem=21GB #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 000155652 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 35 35 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000259 0.000089 0.100093 0.031259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.243255e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1982.8359155782 244 548 244 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.08266099999986 AuxInfo=1/0/N:19,15,11,12,18,8,9,16,17,7,13,14,10,1,2,6,5,4,3/E:(3,4)(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.4,19.1/rA:30ClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s8;s9;s1s10;s2s10;s11s12;s13;s14;s16s17;s6;s8;s9;s11;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.582586 0.000000 4.909346 4.012516 0.000000 4.167792 3.640824 2.062133 0.000000 3.044711 3.068928 3.271361 1.826368 0.000000 4.059886 5.256939 3.246083 1.730302 2.721275 0.000000 5.667107 3.710870 3.387850 1.839640 2.856467 2.718354 0.000000 5.984259 4.612310 4.668981 2.826508 3.388239 3.006945 1.415134 0.000000 6.793109 3.631806 3.618253 2.806035 3.879898 3.952097 1.412468 2.464993 0.000000 2.797168 2.793630 3.512381 2.834549 1.388272 3.884465 4.007109 4.693370 4.764803 0.000000 7.333208 5.304602 5.811705 4.136458 4.664629 4.358746 2.435200 1.411802 2.833144 5.894015 0.000000 8.005111 4.486692 5.012374 4.124058 5.033533 5.054424 2.436042 2.837053 1.411979 5.953215 2.452079 0.000000 1.815324 4.095813 4.288057 3.830671 2.444294 4.471965 5.237991 5.820467 6.099105 1.420820 7.089212 7.320658 0.000000 4.100013 1.813509 3.861113 3.592003 2.461560 4.984674 4.417414 5.255476 4.789657 1.422230 6.261063 5.880540 2.418382 0.000000 8.239509 5.251095 5.954155 4.649697 5.355157 5.219466 2.810147 2.451392 2.448725 6.437314 1.415029 1.414147 7.752533 6.533094 0.000000 2.776729 4.624277 5.173046 5.079077 3.740291 5.835189 6.461852 7.117954 7.173056 2.477543 8.335464 8.384587 1.406672 2.811405 8.904339 0.000000 4.625975 2.778433 4.816306 4.897265 3.751471 6.240356 5.806671 6.657746 6.081993 2.477940 7.634457 7.143509 2.811076 1.406304 7.851037 2.449936 0.000000 4.094929 4.095450 5.391561 5.512280 4.242652 6.593683 6.694632 7.471996 7.158367 2.856512 8.568910 8.300888 2.431209 2.431207 8.942014 1.412252 1.412261 0.000000 3.745851 6.229229 3.564392 2.775330 3.551558 1.479754 4.128584 4.480128 5.256036 4.389515 5.816373 6.430189 4.554754 5.611077 6.667712 5.815343 6.683478 6.763443 0.000000 5.400028 5.102212 4.970089 2.957632 3.227781 2.625966 2.181357 1.093691 3.452646 4.597647 2.184046 3.930640 5.526893 5.407027 3.446891 6.882457 6.785626 7.421640 4.005832 0.000000 6.877778 3.420272 3.050162 2.918265 4.082294 4.299735 2.176822 3.452494 1.095661 4.716612 3.928714 2.187063 6.025292 4.570117 3.447369 6.973416 5.743037 6.844467 5.418172 4.349688 0.000000 7.813007 6.182819 6.788051 4.998783 5.353717 4.961075 3.428629 2.172379 3.928247 6.611059 1.095104 3.444646 7.721511 7.056919 2.181269 8.987123 8.416219 9.290910 6.366871 2.512407 5.023811 0.000000 8.905372 4.899664 5.541829 4.979426 5.915758 6.018287 3.428919 3.932030 2.173419 6.703204 3.445184 1.094978 8.094267 6.448692 2.181186 9.066421 7.611789 8.847240 7.338878 5.025603 2.516900 4.350726 0.000000 9.279772 6.102418 7.005775 5.745317 6.399738 6.265773 3.905776 3.442220 3.440552 7.457595 2.179060 2.178753 8.781650 7.483107 1.095629 9.909674 8.764082 9.896678 7.708582 4.351328 4.353499 2.511111 2.512172 0.000000 2.889204 5.717414 5.967942 5.915607 4.610739 6.461935 7.386787 7.983607 8.168942 3.459154 9.238432 9.400313 2.168519 3.904662 9.881678 1.093371 3.446307 2.186654 6.233519 7.648943 7.977830 9.842124 10.108998 10.896131 0.000000 5.719189 2.894084 5.411270 5.636757 4.627241 7.104245 6.345713 7.243185 6.403464 3.459914 8.089193 7.353969 3.904326 2.168309 8.139462 3.446030 1.093350 2.186240 7.627117 7.493853 5.984281 8.899151 7.683056 8.981483 4.359559 0.000000 4.951198 4.952995 6.307034 6.577137 5.336533 7.659096 7.755817 8.550044 8.154081 3.950547 9.621516 9.275897 3.423829 3.423869 9.951922 2.174532 2.174784 1.094039 7.758289 8.509320 7.783295 10.343027 9.765346 10.885184 2.520003 2.519747 0.000000 4.232736 6.304167 3.015869 2.922864 3.983934 2.134334 4.400617 5.028092 5.304793 4.633684 6.334333 6.554982 4.811112 5.709347 6.997505 5.946507 6.700343 6.795643 1.105706 4.755115 5.257185 7.004516 7.354783 8.048763 6.371597 7.587522 7.742366 0.000000 4.514096 7.185569 4.525609 3.645973 4.456322 2.053760 4.695071 4.801876 5.848226 5.395923 6.032569 6.890156 5.530303 6.643480 6.970392 6.801844 7.743689 7.805628 1.100219 4.220393 6.121311 6.445627 7.822730 7.950421 7.154549 8.693363 8.798730 1.812385 0.000000 2.754402 6.216351 3.947933 3.156686 3.355325 2.129263 4.671138 4.980923 5.860623 3.975406 6.365812 7.072374 3.835974 5.308190 7.287887 5.051000 6.255320 6.140130 1.102499 4.390953 6.005740 6.871879 8.003193 8.342061 5.349106 7.269741 7.099112 1.811572 1.812599 0.000000 C13H11Cl2O2PS 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 0 322.08266099999986 AuxInfo=1/0/N:19,15,11,12,18,8,9,16,17,7,13,14,10,1,2,6,5,4,3/E:(3,4)(6,7)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.4,19.1/rA:30ClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s8;s9;s1s10;s2s10;s11s12;s13;s14;s16s17;s6;s8;s9;s11;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3892108 0.2049815 0.1658492 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= 11628 NPrTT= 56373 LenC2= 9903 LenP2D= 29612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.31D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2310.27328163005 -2310.25624764971 0.017033980342 -2310.59549671683 -0.339249067116 -2310.58243408755 0.013062629275 -2310.65823503384 -0.075800946285 -2310.66894609380 -0.010711059967 -2310.66953488327 -0.000588789464 -2310.66962017400 -0.000085290735 -2310.66963658645 -0.000016412447 -2310.66963871391 -0.000002127463 -2310.66955313648 0.000085577436 -2310.66955362568 -0.000000489208 -2310.66955332007 0.000000305614 -2310.66955387529 -0.000000555224 -2310.66955389501 -0.000000019714 -2310.66955389694 -0.000000001929 -2310.66955389715 -0.000000000213 -2310.66955389716 -0.000000000014 -2310.66955389715 0.000000000015 -2310.66955390 19 2.302684566072e+03 -9.427065794172e+03 2.830875758624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274965. IVT= 201030 IEndB= 201030 NGot= 2818572288 MDV= 2371650264 LenX= 2371650264 LenY= 2371590287 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454083141. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.45D-14 1.08D-09 XBig12= 4.83D+02 7.94D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.45D-14 1.08D-09 XBig12= 1.15D+02 1.69D+00. 90 vectors produced by pass 2 Test12= 1.45D-14 1.08D-09 XBig12= 6.22D-01 1.24D-01. 90 vectors produced by pass 3 Test12= 1.45D-14 1.08D-09 XBig12= 7.75D-04 2.95D-03. 81 vectors produced by pass 4 Test12= 1.45D-14 1.08D-09 XBig12= 3.32D-07 4.42D-05. 19 vectors produced by pass 5 Test12= 1.45D-14 1.08D-09 XBig12= 3.62D-11 4.37D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.08D-09 XBig12= 4.95D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 463 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.904 -14.240 203.319 -18.773 -21.516 154.180 449.489 -36.865 398.455 -53.373 -91.656 353.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1744.400S 2017-08-31T18:12:57.000+02:00 -100.71592 -100.71382 -88.06359 -76.48905 -18.80390 -18.80045 -9.99691 -9.98222 -9.98153 -9.94827 -9.94362 -9.93337 -9.93294 -9.93238 -9.92837 -9.92828 -9.92597 -9.92389 -9.92379 -9.19483 -9.19274 -7.66420 -7.02078 -7.01874 -7.00699 -7.00623 -7.00472 -7.00424 -6.45990 -5.69036 -5.67715 -5.67653 -4.67713 -4.67669 -4.67385 -0.97314 -0.94490 -0.82588 -0.80108 -0.79778 -0.76051 -0.72450 -0.69444 -0.68776 -0.67833 -0.67166 -0.63684 -0.58373 -0.56552 -0.56290 -0.56226 -0.53037 -0.49136 -0.47452 -0.45945 -0.45217 -0.43545 -0.42396 -0.41873 -0.40902 -0.40589 -0.40153 -0.39867 -0.39312 -0.38798 -0.36979 -0.35903 -0.35050 -0.34446 -0.33230 -0.32198 -0.32099 -0.32057 -0.29744 -0.28687 -0.28155 -0.28060 -0.26917 -0.26722 -0.24423 -0.24303 -0.23059 -0.22636 -0.21623 -0.21470 -0.08863 -0.07102 -0.05991 -0.05381 -0.04889 -0.04177 -0.01115 -0.00268 0.00095 0.03984 0.07681 0.08337 0.08754 0.10766 0.11134 0.12082 0.12425 0.12647 0.13111 0.13483 0.14540 0.15075 0.15560 0.17245 0.17760 0.19559 0.20654 0.21461 0.22015 0.23424 0.23796 0.24307 0.24479 0.25655 0.26064 0.26345 0.26768 0.30055 0.31267 0.31492 0.32321 0.32599 0.32910 0.33322 0.34130 0.34261 0.34832 0.35195 0.35867 0.36811 0.37392 0.37895 0.38107 0.38543 0.38987 0.39191 0.39911 0.40199 0.40531 0.42157 0.43369 0.43738 0.44232 0.45036 0.45596 0.48215 0.49376 0.50728 0.51752 0.53538 0.54431 0.56759 0.57679 0.58306 0.58895 0.59226 0.60456 0.60899 0.62364 0.63260 0.64517 0.66230 0.67779 0.68897 0.69569 0.71674 0.72957 0.74178 0.75419 0.76481 0.78246 0.79198 0.80788 0.84022 0.87166 0.88212 0.89494 0.89941 0.90739 0.91532 0.93381 0.94581 0.95901 0.99858 1.00695 1.00949 1.02137 1.02627 1.06520 1.08217 1.10957 1.12430 1.15278 1.16024 1.16485 1.16975 1.19377 1.23376 1.25366 1.33385 1.40676 1.47643 1.58880 1.73643 4.63701 4.70719 4.77033 5.14156 5.16250 5.22457 5.87518 5.88069 5.89702 5.91189 5.95263 5.96502 6.31756 7.31075 8.76006 8.86244 22.22186 22.29950 22.49771 22.52167 22.52416 22.53784 22.53969 22.62028 22.62439 22.62740 22.65846 22.74804 22.75597 41.46422 41.54623 166.69098 191.50617 217.65460 217.77289 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 Cl Cl S P O O C C C C C C C C C C C C C H H H H H H H H H H H -0.029441 -0.015798 -0.198570 0.642282 -0.450532 -0.469735 0.000472 -0.241309 -0.318031 0.558125 -0.215578 -0.211914 -0.231968 -0.208972 -0.219365 -0.228401 -0.225056 -0.213569 -0.476409 0.274592 0.281095 0.236922 0.237294 0.235270 0.260216 0.259788 0.240861 0.240808 0.239975 0.246947 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 Cl Cl S P O O C C C C C C C C C C C C C -0.029441 -0.015798 -0.198570 0.642282 -0.450532 -0.469735 0.000472 0.033282 -0.036935 0.558125 0.021344 0.025380 -0.231968 -0.208972 0.015905 0.031815 0.034732 0.027292 0.251322 0.00000 7.48443330e-02 -2.39784268e-01 -3.90101456e-01 2.62903669e+02 -1.42404983e+01 2.03319432e+02 -1.87727171e+01 -2.15163723e+01 1.54180074e+02 -8.9365 0.0018 0.0018 0.0021 5.2819 9.2813 11.6339 29.5142 43.2030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1864 29.4162 43.1823 52.5721 65.9479 85.9328 96.4902 104.3747 121.1421 151.4080 158.7923 195.2034 198.6309 199.9800 240.8256 261.8146 276.3720 301.4293 337.8485 370.3194 382.6531 396.3147 411.1808 453.8001 496.2369 508.9642 511.4468 548.5517 581.3590 608.9593 624.0114 675.7909 694.5810 707.3999 727.2412 739.8241 762.5118 769.7023 829.7850 855.5673 888.9129 934.3554 961.1391 970.3168 982.5042 986.3259 1003.2474 1021.5062 1044.9789 1068.6631 1082.5177 1092.6296 1117.2140 1134.7884 1154.4331 1176.3891 1192.6470 1193.1529 1223.3630 1315.6724 1354.0098 1382.8111 1419.8598 1421.5680 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