Gaussian 09 GINC-KIMIK2030 CBGUSER 000155644 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 286.6296609999998 0 1 AuxInfo=1/0/N:18,12,10,11,16,17,14,7,8,13,15,9,6,1,5,4,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.4,18.1/rA:30ClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s6;s6;s4;s7;s8;s10s11;s9;s9;s1s13;s14;s15s16;s5;s7;s8;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26149.inp" -scrdir="/scratch/" chk=000155644.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155644 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 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 1 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 1.0078250 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 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 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 18 15 3 4 5 6 9 18 7 8 10 19 11 20 13 14 12 21 12 22 23 15 24 16 25 17 17 26 27 28 29 30 1.7205 1.9629 1.6337 1.6365 1.7839 1.361 1.4186 1.3862 1.3863 1.3948 1.085 1.3949 1.0845 1.3948 1.3949 1.3948 1.0861 1.3949 1.0861 1.086 1.395 1.0831 1.3948 1.0865 1.395 1.3949 1.0861 1.087 1.0926 1.0928 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 3 3 3 3 7 6 6 10 6 6 11 4 4 13 7 7 12 8 8 12 10 10 11 9 9 15 9 9 16 1 1 13 14 14 17 15 15 16 5 5 5 28 28 29 3 3 3 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 6 5 6 6 9 18 7 8 8 10 19 19 11 20 20 13 14 14 12 21 21 12 22 22 11 23 23 15 24 24 16 25 25 13 17 17 17 26 26 16 27 27 28 29 30 29 30 30 112.7961 112.0339 123.21 98.3428 104.4253 102.7918 127.1644 120.3209 119.3899 119.35 121.2601 119.3711 121.5864 119.028 119.3585 121.53 119.1101 120.003 119.9926 120.0044 120.0045 120.0026 119.9922 120.0061 120.01 119.9838 119.9998 120.0009 119.9992 120.0001 122.2569 117.7201 119.9986 120.3217 119.6797 120.0393 119.9707 119.99 120.0008 119.9926 120.0066 120.006 120.8137 119.1802 111.0981 109.6542 108.5258 109.8515 108.869 108.7948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 5 6 2 4 6 2 2 4 4 5 5 3 3 3 3 3 3 3 8 8 3 3 7 7 6 6 19 19 6 6 20 20 4 4 14 14 4 4 13 13 7 7 21 21 8 8 22 22 9 9 24 24 9 9 25 25 1 1 13 13 14 14 26 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 5 5 5 6 6 6 6 6 6 9 9 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 9 9 18 18 18 7 8 7 8 7 8 13 14 28 29 30 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 15 24 15 24 16 25 16 25 11 23 11 23 10 23 10 23 1 17 1 17 17 26 17 26 16 27 16 27 15 27 15 27 76.1891 -165.5865 -59.9946 -74.2442 166.9527 60.0058 -160.2831 19.6835 -30.0009 149.9657 72.2406 -107.7928 0.0079 179.9988 39.9841 -81.637 159.6457 179.9769 -1.4236 0.011 178.6105 -179.9704 0.4674 -0.0045 -179.5667 -0.012 179.6814 -178.6475 1.0458 -0.0011 -179.8795 179.5718 -0.3066 179.9837 -1.7953 -0.0072 178.2138 -179.9879 -0.0045 0.0029 179.9863 0.0066 179.9099 -179.6868 0.2165 0.0 -179.9033 179.8784 -0.0249 -179.9839 -0.0012 1.7155 -178.3017 0.0097 179.9892 -179.9738 0.0058 179.9965 -0.0124 0.0138 -179.9952 -0.018 179.9908 -179.9976 0.0113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 10440 NPrTT= 51132 LenC2= 9259 LenP2D= 28793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.65D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00137 0.00450 0.00676 0.00840 0.01811 0.01958 0.02147 0.02155 0.02156 0.02157 0.02158 0.02162 0.02164 0.02167 0.02187 0.02195 0.02206 0.02217 0.02244 0.02332 0.02384 0.02653 0.08078 0.09597 0.10408 0.10828 0.12267 0.12873 0.13698 0.14995 0.15795 0.15935 0.15983 0.16001 0.16008 0.16010 0.16043 0.16143 0.16236 0.16492 0.16657 0.19739 0.21668 0.21968 0.22038 0.22098 0.22185 0.23633 0.24132 0.24515 0.25595 0.26223 0.26696 0.29213 0.34404 0.34496 0.34810 0.35171 0.35232 0.35262 0.35267 0.35277 0.35351 0.35447 0.35575 0.35913 0.36764 0.37305 0.39959 0.42475 0.42514 0.42837 0.43014 0.44256 0.46359 0.46523 0.46565 0.46951 0.47090 0.48066 0.49952 0.51086 0.55532 RFO step: Lambda=-6.35890234D-09. 1 2 3 0.00148443 0.00000110 0.00000000 0.00000066 0.00000000 0.00000000 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 3.45113 3.89529 3.38521 3.26864 3.48109 2.66280 2.79789 2.67544 2.67016 2.66708 2.06765 2.66951 2.07188 2.67625 2.67227 2.67484 2.06936 2.67239 2.06912 2.07030 2.65784 2.06520 2.66562 2.06656 2.65984 2.67450 2.06913 2.06553 2.08578 2.08918 2.07844 2.01461 2.06894 2.07180 1.66106 1.83146 1.75399 2.16885 2.05585 2.08363 2.08202 2.11751 2.07695 2.09806 2.10818 2.07978 2.09098 2.11241 2.13933 2.03085 2.11207 2.09800 2.08902 2.09617 2.09574 2.08950 2.09794 2.09838 2.09215 2.09265 2.05736 2.12039 2.10542 2.08223 2.07808 2.12286 2.06415 2.07559 2.14345 2.11223 2.08803 2.08289 2.05896 2.10735 2.11687 1.92401 1.92966 1.82692 1.92454 1.93034 1.92642 0.68330 2.86578 -1.63151 0.81976 -1.32149 3.10716 3.11808 -0.03159 -0.88312 2.25040 0.83248 -2.31719 0.62278 -2.56504 1.22473 -0.90776 -2.98222 3.13226 -0.01144 -0.00108 3.13840 -3.13037 0.01771 0.00299 -3.13212 -0.00182 3.14115 -3.14128 0.00168 -0.00199 3.14096 3.13303 -0.00721 3.09099 -0.04590 -0.00228 -3.13917 -3.08530 0.05098 0.01084 -3.13606 0.00279 -3.13835 -3.14019 0.00186 -0.00086 3.14028 3.13937 -0.00268 3.14101 -0.00403 -0.00524 3.13291 -0.01342 3.13720 3.13362 0.00105 3.13969 -0.00511 0.00156 3.13994 0.00731 -3.13105 3.13990 0.00154 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00004 0.00000 0.00001 0.00005 0.00002 -0.00001 0.00006 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00010 -0.00005 0.00002 0.00005 -0.00012 0.00000 0.00000 -0.00005 -0.00006 0.00008 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00006 0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00029 -0.00028 -0.00029 -0.00017 -0.00030 -0.00018 0.00110 0.00119 0.00114 0.00123 0.00116 0.00125 0.00010 0.00013 0.00091 0.00091 0.00091 0.00017 0.00027 0.00008 0.00018 -0.00017 -0.00028 -0.00007 -0.00019 -0.00002 -0.00001 -0.00012 -0.00012 0.00000 0.00001 0.00012 0.00013 -0.00005 -0.00021 -0.00009 -0.00025 0.00001 -0.00001 0.00005 0.00002 -0.00005 -0.00001 -0.00005 -0.00002 0.00006 0.00002 0.00005 0.00002 0.00009 0.00007 0.00025 0.00023 0.00002 0.00001 0.00004 0.00003 -0.00003 0.00002 0.00000 0.00004 -0.00004 -0.00008 -0.00003 -0.00007 -0.00003 -0.00001 -0.00007 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00000 0.00004 -0.00001 0.00000 0.00003 -0.00005 0.00000 0.00008 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00003 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00009 -0.00007 -0.00007 -0.00016 -0.00022 -0.00018 0.00056 0.00064 0.00056 0.00064 0.00058 0.00066 -0.00035 -0.00034 -0.00013 -0.00015 -0.00015 0.00005 0.00011 -0.00002 0.00003 -0.00008 -0.00007 0.00000 0.00001 0.00004 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00007 -0.00001 -0.00007 0.00008 0.00004 -0.00001 0.00008 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00014 -0.00007 0.00002 0.00008 -0.00018 0.00000 0.00007 -0.00005 -0.00008 0.00009 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00038 -0.00035 -0.00035 -0.00033 -0.00052 -0.00036 0.00167 0.00183 0.00170 0.00187 0.00175 0.00191 -0.00026 -0.00020 0.00078 0.00076 0.00076 0.00023 0.00038 0.00006 0.00021 -0.00024 -0.00035 -0.00007 -0.00018 0.00003 0.00001 -0.00013 -0.00014 0.00001 0.00001 0.00012 0.00012 -0.00002 -0.00022 -0.00008 -0.00028 -0.00002 -0.00004 0.00003 0.00002 -0.00009 -0.00005 -0.00008 -0.00004 0.00007 0.00003 0.00007 0.00003 0.00007 0.00007 0.00027 0.00026 0.00004 0.00003 0.00005 0.00004 -0.00001 0.00003 0.00000 0.00004 -0.00006 -0.00009 -0.00004 -0.00008 3.45106 3.89528 3.38514 3.26872 3.48112 2.66279 2.79796 2.67545 2.67016 2.66708 2.06765 2.66950 2.07188 2.67622 2.67229 2.67483 2.06936 2.67240 2.06912 2.07030 2.65787 2.06521 2.66561 2.06656 2.65984 2.67451 2.06914 2.06553 2.08579 2.08919 2.07844 2.01475 2.06887 2.07182 1.66114 1.83129 1.75399 2.16892 2.05579 2.08354 2.08211 2.11750 2.07696 2.09805 2.10817 2.07978 2.09096 2.11243 2.13931 2.03086 2.11208 2.09799 2.08901 2.09618 2.09575 2.08949 2.09794 2.09838 2.09215 2.09265 2.05738 2.12036 2.10543 2.08221 2.07808 2.12288 2.06415 2.07562 2.14341 2.11224 2.08804 2.08287 2.05898 2.10735 2.11685 1.92398 1.92968 1.82692 1.92456 1.93034 1.92642 0.68292 2.86543 -1.63186 0.81943 -1.32201 3.10680 3.11975 -0.02976 -0.88142 2.25226 0.83423 -2.31528 0.62252 -2.56524 1.22551 -0.90700 -2.98146 3.13249 -0.01106 -0.00103 3.13861 -3.13061 0.01736 0.00291 -3.13230 -0.00179 3.14117 -3.14142 0.00154 -0.00198 3.14097 3.13315 -0.00709 3.09097 -0.04613 -0.00236 -3.13945 -3.08533 0.05095 0.01087 -3.13604 0.00270 -3.13840 -3.14026 0.00183 -0.00078 3.14031 3.13944 -0.00265 3.14108 -0.00396 -0.00497 3.13317 -0.01338 3.13722 3.13367 0.00109 3.13968 -0.00508 0.00156 3.13998 0.00726 -3.13114 3.13986 0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.007168 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.723185e-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 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 18 15 3 4 5 6 9 18 7 8 10 19 11 20 13 14 12 21 12 22 23 15 24 16 25 17 17 26 27 28 29 30 1.8263 2.0613 1.7914 1.7297 1.8421 1.4091 1.4806 1.4158 1.413 1.4114 1.0942 1.4126 1.0964 1.4162 1.4141 1.4155 1.0951 1.4142 1.0949 1.0956 1.4065 1.0929 1.4106 1.0936 1.4075 1.4153 1.0949 1.093 1.1037 1.1055 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 3 3 3 3 7 6 6 10 6 6 11 4 4 13 7 7 12 8 8 12 10 10 11 9 9 15 9 9 16 1 1 13 14 14 17 15 15 16 5 5 5 28 28 29 3 3 3 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 6 5 6 6 9 18 7 8 8 10 19 19 11 20 20 13 14 14 12 21 21 12 22 22 11 23 23 15 24 24 16 25 25 13 17 17 17 26 26 16 27 27 28 29 30 29 30 30 115.4287 118.5414 118.7056 95.1717 104.9351 100.4961 124.2658 117.7913 119.383 119.291 121.3243 119.0005 120.2098 120.7896 119.1627 119.8043 121.032 122.5746 116.3589 121.0126 120.2063 119.6921 120.1016 120.0773 119.7194 120.2032 120.2286 119.8714 119.9 117.8779 121.4896 120.6319 119.3031 119.0653 121.6309 118.2669 118.9223 122.8104 121.0219 119.6352 119.3409 117.9699 120.7422 121.2876 110.2378 110.5615 104.6749 110.2682 110.6002 110.3757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 5 6 2 4 6 2 2 4 4 5 5 3 3 3 3 3 3 3 8 8 3 3 7 7 6 6 19 19 6 6 20 20 4 4 14 14 4 4 13 13 7 7 21 21 8 8 22 22 9 9 24 24 9 9 25 25 1 1 13 13 14 14 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 5 5 5 6 6 6 6 6 6 9 9 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 9 9 18 18 18 7 8 7 8 7 8 13 14 28 29 30 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 15 24 15 24 16 25 16 25 11 23 11 23 10 23 10 23 1 17 1 17 17 26 17 26 16 27 16 27 15 27 15 39.1504 164.1969 -93.4784 46.969 -75.7156 178.0272 178.6528 -1.81 -50.5988 128.9383 47.6977 -132.7651 35.6825 -146.9659 70.172 -52.0108 -170.8685 179.4655 -0.6555 -0.062 179.817 -179.3568 1.0149 0.171 -179.4572 -0.104 179.9748 -179.9823 0.0965 -0.1142 179.9635 179.5093 -0.413 177.1007 -2.6302 -0.1304 -179.8612 -176.7748 2.921 0.6212 -179.683 0.1598 -179.8141 -179.9194 0.1068 -0.0491 179.9248 179.8729 -0.1533 179.9664 -0.2308 -0.3003 179.5025 -0.7691 179.7481 179.5432 0.0604 179.891 -0.2929 0.0895 179.9056 0.4189 -179.3961 179.9032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.6296609999998 AuxInfo=1/0/N:18,12,10,11,16,17,14,7,8,13,15,9,6,1,5,4,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.4,18.1/rA:30ClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s6;s6;s4;s7;s8;s10s11;s9;s9;s1s13;s14;s15s16;s5;s7;s8;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.719710 0.000000 5.482351 1.962929 0.000000 5.088557 3.001156 1.633675 0.000000 7.044294 2.990249 1.636527 2.474460 0.000000 5.131889 3.297150 1.783903 2.702447 2.674565 0.000000 5.272158 4.518554 2.744274 2.982584 3.289245 1.386217 0.000000 5.320114 3.597415 2.743836 3.938653 3.629140 1.386349 2.416212 0.000000 4.000040 3.722820 2.684731 1.361042 3.801870 3.270890 3.322842 4.391532 0.000000 5.586806 5.677389 4.043429 4.341642 4.544240 2.400747 1.394777 2.789880 4.483347 0.000000 5.631931 4.975711 4.043143 5.046413 4.796038 2.400780 2.789722 1.394861 5.323847 2.415959 0.000000 5.759626 5.865460 4.556051 5.209123 5.171262 2.772147 2.415876 2.416113 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4.399529 4.606837 4.914980 4.023040 0.000000 5.611135 3.122603 2.897320 4.307742 3.815126 2.161180 3.404923 1.084528 4.829479 3.874296 2.143299 3.392781 4.326371 6.213442 5.421672 7.020183 6.684074 3.733940 4.312263 0.000000 6.050432 6.630189 4.898359 4.936393 5.268500 3.386644 2.154098 3.876010 4.964857 1.086139 3.400188 2.153984 4.879296 5.618676 5.466634 6.135642 6.066428 5.611488 2.464433 4.960408 0.000000 6.121769 5.537367 4.898031 6.010969 5.652486 3.386722 3.875802 2.154206 6.268833 3.400056 1.086081 2.153998 5.563985 7.528248 6.324003 8.106138 7.574182 5.403675 4.960466 2.465693 4.296925 0.000000 6.329111 6.914757 5.642023 6.252699 6.212947 3.858119 3.399985 3.400195 6.326078 2.153940 2.154072 1.085973 5.791751 7.295865 6.346527 7.743642 7.313477 6.165138 4.286545 4.287233 2.480718 2.480689 0.000000 2.810879 3.169868 2.684810 2.666657 4.278100 2.612593 3.182853 3.081359 2.175148 4.019829 3.939866 4.342224 1.083092 3.411937 2.127168 3.872043 3.381506 5.210359 3.524157 3.347002 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22405 0.97436 1.00981 1.08803 0.92401 1.80341 1.79080 1.79479 0.22693 0.22796 0.22776 0.93578 0.77510 0.82462 0.95083 0.69875 0.78490 0.74109 1.22729 0.97798 1.00936 1.07361 0.91271 1.80365 1.80228 1.78993 0.21073 0.21087 0.21224 0.75627 0.74101 0.59615 0.85204 0.81060 0.40574 0.74222 1.22732 0.95402 1.02565 0.99610 0.53621 1.82864 1.83285 1.83239 0.16626 0.16409 0.16254 0.53796 0.60871 0.62619 0.42524 0.38405 0.33193 1.13208 0.85962 0.91477 0.93940 1.03274 1.24165 1.24657 0.24974 0.44697 0.43512 1.13220 0.85958 0.92392 0.92561 0.99677 1.24715 1.24090 0.20359 0.46018 0.44525 1.17423 0.81391 0.73677 0.55173 0.85116 0.89697 0.92856 0.23354 -0.03252 -0.12051 1.17434 0.81397 0.75641 0.52481 0.80382 0.91817 0.91433 0.18739 0.04671 0.11586 1.17436 0.81398 0.75474 0.53090 0.79257 0.90482 0.93411 0.17430 0.04624 0.22583 1.17437 0.81404 0.77823 0.21408 0.80494 0.85628 0.90679 -0.07356 0.02349 0.03267 1.17438 0.81409 0.75658 0.51621 0.79458 0.90313 0.92736 0.16638 0.02105 0.15039 1.17438 0.81410 0.75776 0.50926 0.80223 0.90773 0.91478 0.21645 0.05490 0.05982 1.17440 0.81410 0.75940 0.52727 0.78779 0.92791 0.90203 0.18157 0.15093 0.00284 1.17425 0.81401 0.74947 0.47885 0.92280 0.87136 0.87509 0.09250 0.08705 0.20894 1.17430 0.81411 0.74949 0.53217 0.89409 0.89332 0.86350 0.06987 0.20727 0.21426 1.17436 0.81392 0.75061 0.63771 0.95185 0.81743 0.83260 0.05611 0.05551 0.09478 1.17438 0.81414 0.75806 0.50182 0.91786 0.85802 0.84723 0.08960 0.05578 0.15048 1.17433 0.81408 0.75050 0.51703 0.91573 0.87924 0.84624 0.12601 0.12916 0.09819 1.17428 0.81443 0.74900 0.65154 0.69307 0.98959 0.98423 0.04011 0.21206 0.18814 0.51794 0.19528 0.51590 0.19742 0.51881 0.23489 0.51875 0.23701 0.51898 0.23686 0.51498 0.18959 0.51426 0.22026 0.51834 0.24052 0.51581 0.22929 0.51626 0.25232 0.51789 0.25164 0.51494 0.23403 2.3937 -3.4224 3.2375 5.2843 -107.8359 -129.8744 -128.4880 -5.8136 -5.9346 3.2911 14.2302 -7.8083 -6.4219 -5.8136 -5.9346 3.2911 3.8198 -78.6612 116.8363 29.5817 2.1012 49.0005 1.9673 -29.1518 49.6791 0.5643 -3772.3493 -2298.5375 -1187.8529 -137.9008 -150.1934 -300.6000 52.5959 -30.5458 61.9523 -969.6654 -874.0477 -581.4944 58.0712 -9.3555 -123.6277 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 0 286.6296609999998 AuxInfo=1/0/N:18,12,10,11,16,17,14,7,8,13,15,9,6,1,5,4,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.4,18.1/rA:30ClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s6;s6;s4;s7;s8;s10s11;s9;s9;s1s13;s14;s15s16;s5;s7;s8;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.679148 0.000000 5.823679 2.061299 0.000000 5.260100 3.260222 1.791374 0.000000 7.456972 3.263104 1.729692 2.599896 0.000000 5.940558 3.360050 1.842112 2.881550 2.747015 0.000000 6.646983 4.657111 2.820825 3.285984 3.118214 1.415783 0.000000 5.821027 3.570494 2.817236 4.020721 3.920636 1.412990 2.465972 0.000000 4.097224 3.674111 2.834958 1.409092 3.961730 3.759804 4.248942 4.615941 0.000000 7.183411 5.794748 4.133517 4.606470 4.448823 2.435955 1.411359 2.834755 5.404344 0.000000 6.430030 4.970258 4.133027 5.154757 5.043216 2.436681 2.837503 1.412642 5.696413 2.453348 0.000000 7.083234 5.923700 4.652001 5.393198 5.257007 2.809935 2.450640 2.449042 6.031826 1.415462 1.414167 0.000000 2.783208 3.728844 3.295346 2.477902 4.790942 3.792877 4.467949 4.237045 1.416208 5.395448 5.206909 5.715757 0.000000 4.628866 4.739692 4.027133 2.398880 4.832126 5.091499 5.420617 6.020723 1.414102 6.580049 7.080432 7.324013 2.463530 0.000000 1.826261 4.828845 4.674958 3.731957 6.148870 5.149930 5.767833 5.454425 2.417963 6.576705 6.304694 6.817268 1.406471 2.802618 0.000000 4.104012 5.647812 5.220833 3.696222 6.192561 6.161787 6.527784 6.916571 2.437619 7.566951 7.903032 8.194415 2.834232 1.410587 2.419243 0.000000 2.793327 5.703581 5.507140 4.238775 6.774912 6.207984 6.697724 6.696522 2.832201 7.586577 7.585138 7.991639 2.470764 2.459780 1.407526 1.415285 0.000000 8.165644 3.653882 2.751734 3.226370 1.480577 4.163127 4.563199 5.269309 4.442328 5.906996 6.467454 6.736563 5.474124 4.973700 6.712537 6.332029 7.112047 0.000000 7.036711 4.971755 2.944996 2.992966 2.811183 2.181857 1.094151 3.453770 4.091299 2.184045 3.931606 3.446890 4.630944 5.060552 5.916333 6.259499 6.648119 4.115034 0.000000 5.602515 2.983283 2.933381 4.290239 4.220777 2.176840 3.453465 1.096392 4.740033 3.931011 2.189636 3.449233 4.231563 6.140607 5.368120 6.957030 6.647078 5.395051 4.350364 0.000000 7.922463 6.778191 4.993847 5.243793 5.081358 3.429962 2.173062 3.929810 6.048710 1.095058 3.445289 2.181158 6.143659 7.096166 7.266033 8.076899 8.173187 6.478641 2.513892 5.026062 0.000000 6.676341 5.494045 4.991609 6.080556 5.983887 3.429868 3.932432 2.174404 6.505549 3.446064 1.094930 2.180976 5.847180 7.903148 6.824381 8.627842 8.170049 7.365201 5.026534 2.520700 4.350658 0.000000 7.760899 6.974983 5.747541 6.439029 6.304898 3.905486 3.441355 3.440623 7.023014 2.179094 2.178237 1.095553 6.638007 8.289151 7.649425 9.098470 8.831531 7.784693 4.351262 4.355383 2.510318 2.511115 0.000000 2.906038 3.370301 2.987824 2.757993 4.632342 3.107326 3.948507 3.281843 2.194735 4.753613 4.219321 4.867644 1.092858 3.459900 2.176887 3.926994 3.455358 5.525961 4.357144 3.239012 5.610936 4.793039 5.782302 0.000000 5.722167 5.116878 4.251573 2.589832 4.661759 5.450730 5.647217 6.540230 2.167515 6.878221 7.625357 7.771890 3.444278 1.093576 3.895983 2.191726 3.458269 4.566139 5.098181 6.720395 7.307631 8.520396 8.753968 4.352420 0.000000 4.965808 6.568620 6.155730 4.568418 6.971120 7.168068 7.461079 7.980453 3.430007 8.511196 8.967585 9.207351 3.929169 2.171654 3.413460 1.094937 2.172691 6.950339 7.095010 8.030062 8.953566 9.710484 10.101911 5.021923 2.525611 0.000000 2.924709 6.640963 6.571773 5.331724 7.863805 7.224297 7.710931 7.623844 3.925174 8.528354 8.449501 8.869689 3.456137 3.454777 2.179153 2.191921 1.093032 8.172637 7.686175 7.532967 9.094650 8.962515 9.656425 4.349945 4.371226 2.519541 0.000000 7.912009 4.039629 3.075987 2.906203 2.130953 4.590154 4.887834 5.791901 3.978440 6.274425 6.999977 7.204281 5.190019 4.229165 6.314669 5.580861 6.514724 1.103750 4.291648 5.948064 6.778630 7.937448 8.258478 5.456819 3.660662 6.088715 7.552511 0.000000 8.160793 3.146890 2.936064 3.686642 2.136376 4.510059 5.187394 5.401764 4.728414 6.516731 6.690034 7.168261 5.618197 5.291706 6.804567 6.557104 7.242556 1.105547 4.920805 5.304168 7.206094 7.480537 8.232453 5.624821 4.989088 7.190945 8.267995 1.812711 0.000000 9.204875 4.614183 3.642959 4.153159 2.055941 4.779092 4.974600 5.893277 5.433282 6.221145 6.976232 7.116760 6.489524 5.916955 7.749008 7.297146 8.132760 1.099865 4.442789 6.104617 6.675611 7.887263 8.110350 6.505934 5.408250 7.864468 9.197381 1.811693 1.810709 0.000000 0.3766690 0.2229537 0.1771963 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= 222 222 223 223 223 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 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= 10440 NPrTT= 51132 LenC2= 9048 LenP2D= 27685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1850.85947349581 -1850.94709060627 -0.087617110461 -1851.20450005306 -0.257409446791 -1851.21631012145 -0.011810068389 -1851.24862575773 -0.032315636280 -1851.24947633488 -0.000850577144 -1851.24960371800 -0.000127383119 -1851.24963973347 -0.000036015471 -1851.24964277122 -0.000003037751 -1851.24994801686 -0.000305245641 -1851.24994856986 -0.000000552999 -1851.24994843230 0.000000137558 -1851.24994874430 -0.000000312004 -1851.24994874956 -0.000000005254 -1851.24994875077 -0.000000001212 -1851.24994875081 -0.000000000040 -1851.24994875084 -0.000000000033 -1851.24994875086 -0.000000000012 -1851.24994875 18 1.846251623581e+03 -7.793476252311e+03 2.383968767044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.41745959e-01 -1.34646229e+00 1.27372219e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1 -0.002818284 -0.034531753 -0.028745022 -0.000188584 0.006014801 -0.047455499 0.013585321 -0.012343036 -0.024661738 -0.019415121 0.029781186 0.045046937 -0.001419175 0.036867027 0.040547129 -0.002334014 -0.003803972 -0.010034116 -0.003290136 -0.002419316 0.019691430 0.009336916 -0.006595572 -0.012158004 -0.014628108 -0.012475831 -0.006051771 -0.002041669 -0.002810298 0.010749886 0.006722687 -0.007084964 -0.007406070 0.003561068 -0.011693714 0.002182628 -0.000712346 -0.012101188 -0.013284131 0.000738451 0.015400086 0.013196759 0.000937763 0.027764495 0.024140886 -0.000096442 0.001572421 0.001719588 -0.016724613 -0.009461198 0.000157871 0.020494980 -0.000194430 -0.000443527 -0.004318602 0.005106478 0.002792863 -0.001097116 0.005133586 -0.007160521 -0.001775835 -0.001924604 0.005491366 0.003077565 -0.003238143 -0.004264928 0.001573100 -0.006198696 0.001428645 0.005658525 -0.000298200 -0.003950111 0.003238733 0.004830908 0.002078581 -0.004117252 0.001459216 0.003077063 -0.003696279 -0.004070031 -0.001902603 0.004728761 -0.000117262 -0.010012666 0.005806663 -0.007630647 0.003155592 -0.000786957 0.005062652 0.002073484 0.047455499 0.013637272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1851.29600310803 -1851.29601476720 -0.000011659173 -1851.29601458679 0.000000180413 -1851.29601483185 -0.000000245060 -1851.29601483965 -0.000000007803 -1851.29601484252 -0.000000002870 -1851.29601484265 -0.000000000124 -1851.29601484258 0.000000000070 -1851.29601484 8 1.844573611827e+03 -7.637186960213e+03 2.307231101851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -100.701791 -88.064891 -76.493359 -18.805697 -18.802684 -9.983160 -9.971771 -9.954112 -9.949103 -9.935143 -9.935107 -9.932310 -9.930331 -9.930232 -9.923741 -9.923692 -9.920130 -9.917133 -9.180812 -7.665548 -7.006593 -6.992843 -6.992498 -6.464440 -5.691660 -5.678657 -5.677755 -4.681578 -4.681151 -4.678456 -0.974402 -0.943995 -0.810323 -0.804175 -0.760874 -0.727068 -0.700911 -0.690889 -0.681105 -0.667453 -0.639668 -0.587714 -0.570822 -0.567557 -0.552664 -0.524411 -0.494143 -0.474432 -0.459538 -0.443918 -0.432707 -0.429131 -0.413944 -0.409163 -0.406817 -0.400086 -0.396134 -0.389799 -0.385070 -0.363908 -0.354381 -0.343448 -0.338672 -0.332215 -0.327367 -0.322771 -0.300093 -0.296957 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9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97458 1.01042 1.08752 0.93095 1.80186 1.79020 1.79548 0.22737 0.22848 0.22825 0.91211 0.76138 0.82670 0.94492 0.73612 0.84151 0.74113 1.22722 0.97892 1.00881 1.08277 0.91223 1.80373 1.80422 1.78516 0.21102 0.21088 0.21374 0.75222 0.76004 0.52068 0.88793 0.89029 0.39502 0.74233 1.22716 0.95616 1.02436 1.01394 0.55816 1.82640 1.83137 1.82986 0.16695 0.16484 0.16345 0.50449 0.58040 0.58356 0.40773 0.42812 0.36493 1.13239 0.85934 0.93801 0.94765 0.97369 1.28811 1.14799 0.25395 0.50910 0.45141 1.13247 0.85932 0.94399 0.95318 1.18627 0.98902 1.21254 0.46849 0.25090 0.47225 1.17436 0.81402 0.74116 0.57839 0.82262 0.86011 0.93061 0.21754 -0.01260 -0.13504 1.17441 0.81403 0.75872 0.54928 0.75781 0.92221 0.92283 0.18758 0.07515 0.09559 1.17442 0.81403 0.75644 0.54963 0.75565 0.89534 0.95100 0.20680 0.01148 0.20905 1.17448 0.81406 0.77759 0.28941 0.76402 0.89891 0.85840 -0.07851 -0.02955 0.10552 1.17442 0.81414 0.75705 0.52223 0.76667 0.89494 0.94140 0.21981 -0.01253 0.13381 1.17442 0.81415 0.75778 0.51862 0.76659 0.90809 0.92861 0.21657 0.07624 0.04558 1.17445 0.81415 0.75987 0.53293 0.75481 0.92558 0.91263 0.22701 0.14070 -0.02391 1.17432 0.81406 0.75036 0.51248 0.91729 0.87545 0.84641 0.05152 0.15894 0.19450 1.17436 0.81413 0.75217 0.54082 0.90687 0.87811 0.83982 0.06613 0.19014 0.22417 1.17452 0.81395 0.75265 0.64415 0.93941 0.78833 0.79990 -0.04167 0.04544 0.14232 1.17442 0.81418 0.75839 0.50985 0.92570 0.86532 0.81079 0.03707 0.11120 0.16291 1.17437 0.81414 0.75206 0.52745 0.93718 0.85851 0.82573 0.14308 0.07354 0.15392 1.17438 0.81438 0.75056 0.67076 0.98075 0.66106 0.98162 0.19972 0.04634 0.19264 0.51192 0.21125 0.50867 0.20892 0.51441 0.24679 0.51426 0.24598 0.51467 0.24770 0.50875 0.21353 0.51097 0.23590 0.51454 0.25068 0.51121 0.23113 0.51123 0.24836 0.50822 0.25079 0.51172 0.24558 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 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 H -0.065704 -0.186024 0.625811 -0.501649 -0.468421 0.008820 -0.257607 -0.323821 0.425658 -0.211931 -0.206646 -0.218227 -0.295327 -0.386738 -0.058991 -0.169821 -0.259989 -0.472209 0.276833 0.282406 0.238795 0.239759 0.237633 0.277727 0.253128 0.234775 0.257665 0.240409 0.240990 0.242696 0.00000 5.24538445e-01 -8.04879390e-02 1.20750507e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3332 -0.2046 3.0692 3.3525 -121.6948 -109.3341 -129.6470 -11.2225 -0.7451 4.4029 -1.4695 10.8912 -9.4217 -11.2225 -0.7451 4.4029 -76.7326 35.6986 117.2045 49.5139 29.6332 53.5504 9.6645 -6.5105 51.6456 -2.9099 -4682.8646 -2325.8218 -1226.0763 63.9967 -292.0297 90.0776 8.7359 -230.2272 -36.7337 -1086.1579 -1022.2263 -606.6457 2.0333 -81.1855 0.1443 0 -1851.2960148 9.547E-9 8.668E-6 -1.0925735,8.0973469,-7.0047734,-8.3436504,-0.5539265,3.2734444 C01 [X(C13H12Cl1O2P1S1)] 0.5245384 -0.0804879 1.2075051 @ 0.000001329 0.000004063 0.000014869 -0.000004072 -0.000003521 0.000003072 -0.000045034 0.000015565 0.000001145 0.000017528 -0.000012276 -0.000012742 0.000022294 -0.000008273 0.000003109 -0.000001101 -0.000008438 -0.000016928 0.000004822 0.000004379 0.000000121 0.000005037 0.000001386 -0.000002205 0.000004228 -0.000001561 0.000011205 0.000006321 -0.000000163 -0.000006303 0.000001770 0.000005585 -0.000005551 0.000004552 0.000003518 -0.000005361 -0.000004847 -0.000004585 0.000008317 -0.000002364 0.000001513 0.000007768 -0.000008125 -0.000016847 -0.000004530 0.000001447 -0.000006762 0.000006470 0.000001456 -0.000000451 0.000010632 -0.000009410 0.000020555 -0.000005060 0.000000520 0.000000269 -0.000005000 -0.000006069 0.000002034 -0.000002773 0.000008811 0.000002362 -0.000006286 0.000000738 0.000003649 -0.000006381 0.000008420 0.000003550 -0.000007928 0.000005208 0.000002855 -0.000001990 -0.000000510 -0.000005462 0.000006138 -0.000002197 -0.000005520 0.000009546 -0.000002218 -0.000006247 0.000013580 -0.000001631 0.000000487 -0.000001892 -0.000003648 0.000004323 -0.000001967 -0.000003253 0.000004012 -0.000003075 286.6296609999998 AuxInfo=1/0/N:18,12,10,11,16,17,14,7,8,13,15,9,6,1,5,4,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.4,18.1/rA:30ClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s6;s6;s4;s7;s8;s10s11;s9;s9;s1s13;s14;s15s16;s5;s7;s8;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000155644 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12ClO2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.6296609999998 0 1 AuxInfo=1/0/N:18,12,10,11,16,17,14,7,8,13,15,9,6,1,5,4,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.4,18.1/rA:30ClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s6;s6;s4;s7;s8;s10s11;s9;s9;s1s13;s14;s15s16;s5;s7;s8;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12600.inp" -scrdir="/scratch/" chk=000155644-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 000155644 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 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 1 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 1.0078250 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 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| 0.000650 0.000112 0.131469 0.031095 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.898232e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1634.0862657535 228 516 228 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 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 0 286.6296609999998 AuxInfo=1/0/N:18,12,10,11,16,17,14,7,8,13,15,9,6,1,5,4,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.4,18.1/rA:30ClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s6;s6;s4;s7;s8;s10s11;s9;s9;s1s13;s14;s15s16;s5;s7;s8;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.679147 0.000000 5.823678 2.061299 0.000000 5.260099 3.260222 1.791374 0.000000 7.456972 3.263105 1.729693 2.599896 0.000000 5.940557 3.360050 1.842112 2.881550 2.747015 0.000000 6.646982 4.657110 2.820825 3.285984 3.118214 1.415783 0.000000 5.821027 3.570494 2.817236 4.020721 3.920636 1.412991 2.465972 0.000000 4.097223 3.674110 2.834958 1.409092 3.961730 3.759804 4.248942 4.615942 0.000000 7.183410 5.794748 4.133517 4.606470 4.448823 2.435955 1.411359 2.834755 5.404345 0.000000 6.430029 4.970258 4.133027 5.154757 5.043216 2.436681 2.837503 1.412642 5.696413 2.453347 0.000000 7.083234 5.923700 4.652001 5.393198 5.257007 2.809935 2.450640 2.449042 6.031826 1.415461 1.414167 0.000000 2.783208 3.728844 3.295345 2.477902 4.790942 3.792876 4.467948 4.237045 1.416208 5.395448 5.206908 5.715757 0.000000 4.628866 4.739693 4.027134 2.398881 4.832127 5.091500 5.420617 6.020724 1.414103 6.580050 7.080432 7.324013 2.463531 0.000000 1.826260 4.828844 4.674957 3.731957 6.148870 5.149930 5.767832 5.454425 2.417963 6.576705 6.304693 6.817268 1.406471 2.802618 0.000000 4.104012 5.647812 5.220833 3.696222 6.192561 6.161787 6.527784 6.916571 2.437619 7.566951 7.903032 8.194415 2.834232 1.410587 2.419243 0.000000 2.793327 5.703581 5.507140 4.238774 6.774911 6.207984 6.697723 6.696521 2.832200 7.586576 7.585137 7.991639 2.470764 2.459780 1.407526 1.415284 0.000000 8.165643 3.653882 2.751734 3.226371 1.480577 4.163127 4.563199 5.269310 4.442328 5.906997 6.467454 6.736563 5.474124 4.973701 6.712537 6.332030 7.112047 0.000000 7.036711 4.971755 2.944996 2.992966 2.811183 2.181857 1.094150 3.453770 4.091299 2.184045 3.931605 3.446889 4.630944 5.060552 5.916333 6.259499 6.648119 4.115034 0.000000 5.602514 2.983282 2.933381 4.290239 4.220777 2.176840 3.453465 1.096392 4.740033 3.931011 2.189637 3.449233 4.231563 6.140608 5.368119 6.957030 6.647077 5.395051 4.350364 0.000000 7.922462 6.778191 4.993847 5.243793 5.081357 3.429962 2.173062 3.929809 6.048710 1.095057 3.445288 2.181158 6.143659 7.096166 7.266033 8.076899 8.173186 6.478641 2.513891 5.026062 0.000000 6.676341 5.494045 4.991609 6.080556 5.983888 3.429868 3.932433 2.174404 6.505549 3.446064 1.094930 2.180976 5.847180 7.903149 6.824380 8.627842 8.170049 7.365201 5.026533 2.520700 4.350658 0.000000 7.760898 6.974983 5.747540 6.439029 6.304898 3.905486 3.441355 3.440622 7.023013 2.179093 2.178237 1.095553 6.638006 8.289152 7.649424 9.098469 8.831530 7.784693 4.351261 4.355383 2.510318 2.511116 0.000000 2.906037 3.370301 2.987824 2.757992 4.632343 3.107326 3.948507 3.281843 2.194735 4.753613 4.219321 4.867644 1.092857 3.459901 2.176886 3.926993 3.455357 5.525961 4.357143 3.239012 5.610936 4.793040 5.782302 0.000000 5.722167 5.116879 4.251573 2.589832 4.661759 5.450730 5.647216 6.540231 2.167515 6.878221 7.625357 7.771889 3.444279 1.093576 3.895983 2.191727 3.458269 4.566139 5.098181 6.720395 7.307631 8.520396 8.753967 4.352420 0.000000 4.965808 6.568620 6.155731 4.568418 6.971121 7.168068 7.461079 7.980453 3.430007 8.511196 8.967585 9.207351 3.929169 2.171654 3.413461 1.094937 2.172691 6.950340 7.095010 8.030062 8.953566 9.710484 10.101911 5.021923 2.525612 0.000000 2.924709 6.640963 6.571773 5.331724 7.863805 7.224297 7.710931 7.623845 3.925174 8.528355 8.449501 8.869689 3.456138 3.454777 2.179153 2.191921 1.093033 8.172637 7.686175 7.532967 9.094650 8.962515 9.656425 4.349945 4.371227 2.519541 0.000000 7.912008 4.039630 3.075987 2.906203 2.130952 4.590153 4.887833 5.791901 3.978440 6.274425 6.999977 7.204280 5.190018 4.229166 6.314669 5.580862 6.514724 1.103750 4.291648 5.948064 6.778629 7.937448 8.258477 5.456819 3.660662 6.088716 7.552511 0.000000 8.160793 3.146890 2.936065 3.686642 2.136377 4.510059 5.187394 5.401765 4.728413 6.516731 6.690034 7.168261 5.618197 5.291707 6.804566 6.557105 7.242556 1.105547 4.920806 5.304168 7.206094 7.480538 8.232453 5.624821 4.989088 7.190945 8.267995 1.812711 0.000000 9.204874 4.614182 3.642958 4.153159 2.055940 4.779091 4.974599 5.893277 5.433282 6.221145 6.976232 7.116760 6.489523 5.916955 7.749008 7.297146 8.132759 1.099865 4.442789 6.104617 6.675610 7.887263 8.110349 6.505934 5.408249 7.864468 9.197381 1.811692 1.810709 0.000000 C13H12ClO2PS 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 0 286.6296609999998 AuxInfo=1/0/N:18,12,10,11,16,17,14,7,8,13,15,9,6,1,5,4,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.4,18.1/rA:30ClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s6;s6;s4;s7;s8;s10s11;s9;s9;s1s13;s14;s15s16;s5;s7;s8;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3766690 0.2229537 0.1771963 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= 10440 NPrTT= 51132 LenC2= 9048 LenP2D= 27685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1850.91846362275 -1850.94561886194 -0.027155239181 -1851.23619210301 -0.290573241070 -1851.23672950123 -0.000537398220 -1851.29323910959 -0.056509608361 -1851.29502917925 -0.001790069666 -1851.29561170471 -0.000582525460 -1851.29567922573 -0.000067521015 -1851.29569435646 -0.000015130737 -1851.29590557038 -0.000211213911 -1851.29590557205 -0.000000001673 -1851.29590604588 -0.000000473830 -1851.29590650781 -0.000000461933 -1851.29590655955 -0.000000051738 -1851.29590656425 -0.000000004704 -1851.29590656476 -0.000000000510 -1851.29590656478 -0.000000000014 -1851.29590656476 0.000000000013 -1851.29590656 18 1.844574368987e+03 -7.637189250968e+03 2.307232709662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788155. 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= 26106 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= 1.25D-14 1.08D-09 XBig12= 4.02D+02 8.22D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.25D-14 1.08D-09 XBig12= 1.19D+02 1.69D+00. 90 vectors produced by pass 2 Test12= 1.25D-14 1.08D-09 XBig12= 6.76D-01 8.92D-02. 90 vectors produced by pass 3 Test12= 1.25D-14 1.08D-09 XBig12= 7.24D-04 2.73D-03. 74 vectors produced by pass 4 Test12= 1.25D-14 1.08D-09 XBig12= 1.15D-07 3.47D-05. 12 vectors produced by pass 5 Test12= 1.25D-14 1.08D-09 XBig12= 1.44D-11 2.87D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.08D-09 XBig12= 2.61D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 449 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.675 13.290 210.293 -9.413 16.145 170.613 338.905 19.837 384.817 -47.469 60.488 402.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2111.100S 2017-08-31T18:54:22.000+02:00 -100.70180 -88.06483 -76.49334 -18.80571 -18.80268 -9.98315 -9.97177 -9.95411 -9.94907 -9.93511 -9.93508 -9.93229 -9.93031 -9.93021 -9.92374 -9.92369 -9.92013 -9.91713 -9.18082 -7.66550 -7.00660 -6.99285 -6.99251 -6.46442 -5.69161 -5.67860 -5.67770 -4.68156 -4.68113 -4.67843 -0.97440 -0.94399 -0.81033 -0.80416 -0.76088 -0.72705 -0.70089 -0.69089 -0.68110 -0.66745 -0.63966 -0.58770 -0.57080 -0.56755 -0.55267 -0.52440 -0.49414 -0.47443 -0.45954 -0.44391 -0.43271 -0.42911 -0.41393 -0.40915 -0.40682 -0.40008 -0.39612 -0.38980 -0.38506 -0.36390 -0.35435 -0.34345 -0.33868 -0.33221 -0.32735 -0.32276 -0.30009 -0.29695 -0.27824 -0.26786 -0.26374 -0.25441 -0.25039 -0.23153 -0.21985 -0.21713 -0.21137 -0.08778 -0.06961 -0.06130 -0.05009 -0.03871 -0.01919 -0.01321 -0.00228 0.03993 0.07490 0.07949 0.08867 0.09966 0.10914 0.11256 0.11717 0.12665 0.12729 0.12902 0.14156 0.14350 0.14977 0.15666 0.17198 0.17401 0.18716 0.20187 0.20690 0.21827 0.23114 0.23510 0.24795 0.25170 0.25580 0.26223 0.27161 0.28301 0.29469 0.30453 0.30897 0.31980 0.32326 0.32758 0.33329 0.33632 0.34187 0.34585 0.35538 0.36051 0.36441 0.37819 0.38441 0.38757 0.39141 0.39315 0.39824 0.40560 0.41526 0.41873 0.42896 0.43487 0.44247 0.44804 0.46578 0.47263 0.48771 0.48942 0.50954 0.51632 0.53798 0.56843 0.57889 0.58181 0.59413 0.60280 0.60769 0.61655 0.62461 0.63457 0.63953 0.64259 0.67343 0.67598 0.68842 0.71936 0.73018 0.74942 0.76253 0.76941 0.77508 0.81885 0.84978 0.86493 0.88300 0.89486 0.89612 0.90984 0.93732 0.94080 0.96023 0.97827 0.98237 1.01244 1.01926 1.03957 1.06261 1.07666 1.09873 1.10607 1.12102 1.14528 1.15864 1.17163 1.23234 1.24730 1.27905 1.35433 1.43694 1.47357 1.57140 1.75128 4.65205 4.69416 4.77977 5.13666 5.16053 5.22435 5.87619 5.90953 5.91095 6.33446 7.31037 8.80683 22.24283 22.29385 22.49092 22.50758 22.51779 22.53296 22.53739 22.61460 22.62861 22.65265 22.66373 22.74898 22.76067 41.45754 41.55177 166.71473 191.50414 217.70741 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 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 H -0.065684 -0.185808 0.624853 -0.501671 -0.468337 0.009471 -0.257845 -0.323894 0.426530 -0.212034 -0.206686 -0.218177 -0.295847 -0.386581 -0.059078 -0.169833 -0.260009 -0.472222 0.276846 0.282427 0.238821 0.239774 0.237577 0.277748 0.253121 0.234792 0.257673 0.240386 0.240980 0.242706 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 Cl S P O O C C C C C C C C C C C C C -0.065684 -0.185808 0.624853 -0.501671 -0.468337 0.009471 0.019001 -0.041466 0.426530 0.026788 0.033088 0.019400 -0.018099 -0.133459 -0.059078 0.064959 -0.002336 0.251850 0.00000 7.06075357e-01 -8.86470491e-02 -1.10947281e+00 2.05675166e+02 1.32903006e+01 2.10292828e+02 -9.41337844e+00 1.61448626e+01 1.70612562e+02 -12.3218 -9.8341 -5.5671 -0.0023 -0.0009 -0.0007 5.9822 9.2866 16.6070 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 -7.2020 8.3305 16.4113 54.1145 69.6263 87.7856 97.3752 143.5607 147.0544 160.2031 183.9555 200.4712 233.1181 252.0847 273.7785 294.4895 313.0645 369.5426 383.9861 393.9319 431.8789 436.9861 487.8074 505.6319 561.7368 569.7960 608.2503 618.3167 671.6832 683.2225 694.4975 695.8678 706.6014 763.0520 778.3814 849.2994 856.5281 861.5778 890.6039 935.2875 967.6139 968.7306 980.0557 984.7513 986.1674 1006.5589 1020.3302 1063.6682 1081.7381 1086.6794 1091.9767 1113.8061 1133.1805 1164.9667 1177.1076 1190.8021 1196.3907 1278.6077 1314.3309 1374.7308 1383.1406 1416.2583 1420.4568 1428.8262 1455.1818 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