Gaussian 09 GINC-KIMIK2029 CBGUSER 000216825 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 265.20496099999986 0 1 AuxInfo=1/0/N:12,15,16,9,13,14,8,10,11,7,6,4,5,3,2,1/E:(2,3)(5,6)(12,13)/CRV:9.3,11.1,14.4,15.1/rA:36SS1P4OOO1NCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;s1;s6s7s10;s9;s4;s5;s13;s14;s8;s8;s9;s9;s7;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16674.inp" -scrdir="/scratch/" chk=000216825.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216825 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 32 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 10 3 4 5 13 14 11 8 11 21 9 17 18 12 19 20 11 22 23 24 25 26 15 27 28 16 29 30 31 32 33 34 35 36 2.0847 1.8156 1.9059 1.6535 1.6534 1.4678 1.4602 1.2199 1.4868 1.3949 1.0235 1.5353 1.1178 1.1132 1.5247 1.1141 1.1081 1.5158 1.1149 1.1091 1.1032 1.096 1.0964 1.5162 1.1054 1.1082 1.5128 1.1064 1.1106 1.0969 1.1062 1.0996 1.0968 1.097 1.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 1 1 1 2 2 4 3 3 8 8 11 7 7 7 9 9 17 8 8 8 12 12 19 1 1 1 11 11 22 6 6 7 9 9 9 24 24 25 4 4 4 15 15 27 5 5 5 16 16 29 13 13 13 31 31 32 14 14 14 34 34 35 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 2 4 5 4 5 5 13 14 11 21 21 9 17 18 17 18 18 12 19 20 19 20 20 11 22 23 22 23 23 7 10 10 24 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 104.6001 116.4696 97.8151 107.6506 119.5367 115.4591 96.95 116.8011 118.8136 119.819 115.371 119.6763 112.215 109.0896 107.5667 110.1052 111.0325 106.6375 112.9263 109.6585 108.9125 109.9622 109.6969 105.4049 109.9714 105.7835 111.2437 109.158 114.0888 106.1753 122.6156 122.5828 114.5908 111.6416 111.8388 111.0628 107.5042 107.2065 107.3454 103.1599 110.7096 107.4513 112.1405 112.3022 110.7344 110.5858 111.0434 99.9595 113.3721 112.0319 109.0659 111.3673 111.6253 110.9958 107.8057 107.5466 107.2974 111.3363 113.4745 111.6842 106.9621 106.4655 106.5028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 11 11 21 21 21 8 8 21 21 7 7 7 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 1 1 22 22 23 23 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 10 10 10 4 4 4 5 5 5 13 13 13 14 14 14 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 4 5 11 22 23 13 13 13 14 14 14 15 27 28 16 29 30 9 17 18 9 17 18 6 10 6 10 12 19 20 12 19 20 12 19 20 24 25 26 24 25 26 24 25 26 6 7 6 7 6 7 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -161.2251 -32.6005 67.2945 -64.1211 178.1315 63.2665 -166.1473 -39.6436 84.8841 84.0233 -48.0083 -175.4591 -164.2736 -44.1296 76.9081 -82.9574 43.8082 158.8267 114.2979 -7.9953 -123.2953 -40.3055 -162.5987 82.1013 9.1561 -175.9979 162.6676 -22.4864 81.8497 -41.1558 -156.0265 -156.4357 80.5588 -34.3119 -38.5694 -161.5749 83.5544 -62.9374 57.5674 177.4693 59.8991 -179.5961 -59.6942 175.3802 -64.115 55.7869 -72.9504 112.2017 42.684 -132.1638 161.2629 -13.585 -164.801 74.6467 -45.0055 76.0414 -44.5109 -164.1631 -49.4104 -169.9626 70.3851 -153.7685 85.4941 -34.901 80.7691 -39.9683 -160.3634 -43.2019 -163.9392 75.6656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 216 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 36 36 36 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= 11026 NPrTT= 52396 LenC2= 10101 LenP2D= 30822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.97D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00161 0.00275 0.00340 0.00429 0.00456 0.00563 0.00638 0.00908 0.01188 0.01591 0.01874 0.02704 0.03350 0.03629 0.04396 0.04822 0.05055 0.05235 0.05434 0.05565 0.05593 0.05618 0.05634 0.05676 0.05703 0.05796 0.05816 0.05879 0.06903 0.07233 0.08517 0.09642 0.11141 0.11214 0.11788 0.11848 0.12293 0.12831 0.13200 0.13550 0.13892 0.14440 0.14886 0.15794 0.15873 0.15934 0.15996 0.16025 0.16039 0.16125 0.16168 0.16308 0.16934 0.17143 0.18497 0.21567 0.21916 0.22086 0.22485 0.22997 0.24408 0.25126 0.25282 0.25953 0.26834 0.28257 0.29536 0.30192 0.30570 0.31003 0.31261 0.31823 0.32074 0.32267 0.32444 0.32537 0.32586 0.32792 0.32809 0.32868 0.32975 0.33053 0.33127 0.33321 0.33532 0.33737 0.33980 0.34038 0.34055 0.34144 0.34208 0.34491 0.36401 0.37016 0.37929 0.42560 0.44187 0.44679 0.47867 0.74030 0.93307 RFO step: Lambda=-2.65313903D-08. 1 2 3 0.00128304 0.00000110 0.00000000 0.00000043 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4.32931 3.61412 3.90359 3.30387 3.29796 2.83216 2.82058 2.40282 2.78583 2.60380 1.94252 2.92630 2.08664 2.09279 2.91670 2.09050 2.09496 2.89543 2.08192 2.08002 2.08837 2.09331 2.09001 2.88244 2.08947 2.09019 2.89170 2.09260 2.08398 2.08940 2.08571 2.08457 2.08996 2.08735 2.08449 1.80767 2.05135 1.73019 1.87547 2.06927 2.00569 1.67896 2.05883 2.08296 2.11529 2.10218 2.06376 1.98851 1.86402 1.89081 1.90814 1.91686 1.89277 1.98407 1.89060 1.87945 1.92756 1.91603 1.86152 2.00174 1.79241 1.86970 1.89544 1.96794 1.92872 2.16062 2.11165 2.01031 1.94371 1.93574 1.93460 1.88798 1.88364 1.87573 1.85801 1.88847 1.89119 1.95956 1.95603 1.90764 1.95615 1.89690 1.78986 1.95273 1.95089 1.90995 1.90923 1.94322 1.93527 1.88726 1.89090 1.89660 1.91132 1.94699 1.93525 1.88211 1.89274 1.89387 -2.29624 -0.04406 1.69267 -1.53202 2.69847 0.66628 -2.85128 -0.61102 1.53213 1.71640 -0.60271 -2.79310 2.95964 -1.21387 0.85267 -1.36367 0.80364 2.82457 1.60561 -0.50302 -2.53866 -1.46769 2.70688 0.67123 0.02354 3.12806 3.09829 -0.08038 1.19397 -0.95553 -2.96256 -3.00541 1.12827 -0.87876 -0.93060 -3.08010 1.19605 -1.05573 1.04792 3.13008 1.07342 -3.10612 -1.02395 3.12124 -1.05830 1.02386 -1.78334 1.39419 0.20989 -2.89576 2.35350 -0.75216 3.13835 1.05351 -1.06042 1.07492 -1.00992 -3.12386 -1.08005 3.11830 1.00436 -3.01864 1.18240 -0.93062 1.12869 -0.95346 -3.06649 -1.02034 -3.10249 1.06767 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 -0.00006 -0.00011 0.00015 -0.00001 0.00001 0.00000 0.00005 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00009 0.00017 0.00002 -0.00003 -0.00002 -0.00002 -0.00014 -0.00006 -0.00007 0.00003 0.00005 0.00003 -0.00009 0.00001 0.00001 -0.00003 0.00008 -0.00006 0.00002 -0.00006 0.00009 0.00001 0.00000 -0.00016 -0.00001 -0.00004 0.00008 0.00006 0.00006 0.00000 0.00007 -0.00007 -0.00003 -0.00002 0.00003 0.00006 -0.00002 -0.00003 0.00002 0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00005 0.00011 -0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00005 0.00010 0.00014 -0.00003 -0.00004 -0.00009 -0.00077 -0.00076 -0.00082 -0.00018 -0.00006 0.00000 0.00110 0.00114 0.00114 -0.00014 -0.00012 -0.00015 -0.00020 -0.00016 -0.00021 -0.00033 -0.00029 -0.00034 -0.00025 -0.00022 -0.00012 -0.00009 0.00017 0.00008 0.00011 0.00008 -0.00001 0.00002 0.00016 0.00008 0.00010 -0.00049 -0.00044 -0.00047 -0.00044 -0.00039 -0.00041 -0.00039 -0.00034 -0.00036 0.00051 0.00048 0.00046 0.00043 0.00064 0.00061 0.00094 0.00090 0.00085 0.00087 0.00083 0.00078 0.00089 0.00085 0.00080 -0.00001 0.00003 -0.00001 -0.00004 0.00000 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0.00012 -0.00008 -0.00006 0.00000 0.00001 0.00003 0.00006 -0.00004 0.00000 0.00004 -0.00005 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00011 -0.00007 0.00000 -0.00004 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00013 0.00009 0.00007 -0.00143 -0.00151 -0.00160 -0.00030 -0.00019 -0.00016 0.00174 0.00177 0.00179 -0.00019 -0.00016 -0.00017 -0.00169 -0.00163 -0.00172 -0.00142 -0.00135 -0.00144 -0.00019 -0.00018 -0.00046 -0.00044 0.00030 0.00023 0.00029 0.00030 0.00023 0.00028 0.00035 0.00028 0.00033 0.00000 -0.00001 -0.00005 0.00000 -0.00001 -0.00005 0.00007 0.00006 0.00002 0.00069 0.00067 0.00063 0.00062 0.00081 0.00080 0.00114 0.00108 0.00104 0.00109 0.00103 0.00099 0.00107 0.00100 0.00097 0.00020 0.00017 0.00016 0.00017 0.00015 0.00014 0.00020 0.00018 0.00017 4.32927 3.61418 3.90350 3.30380 3.29808 2.83221 2.82059 2.40280 2.78588 2.60383 1.94251 2.92630 2.08664 2.09277 2.91666 2.09050 2.09497 2.89539 2.08191 2.08001 2.08836 2.09332 2.09002 2.88241 2.08947 2.09019 2.89168 2.09260 2.08399 2.08940 2.08572 2.08458 2.08996 2.08735 2.08449 1.80759 2.05120 1.73030 1.87563 2.06929 2.00563 1.67893 2.05860 2.08293 2.11516 2.10226 2.06379 1.98853 1.86405 1.89077 1.90806 1.91686 1.89285 1.98402 1.89057 1.87940 1.92766 1.91607 1.86151 2.00161 1.79237 1.86965 1.89554 1.96799 1.92877 2.16059 2.11177 2.01023 1.94365 1.93573 1.93461 1.88801 1.88370 1.87569 1.85801 1.88850 1.89114 1.95957 1.95601 1.90767 1.95615 1.89690 1.78988 1.95275 1.95085 1.90993 1.90921 1.94333 1.93520 1.88726 1.89086 1.89661 1.91133 1.94701 1.93523 1.88211 1.89273 1.89387 -2.29628 -0.04407 1.69269 -1.53189 2.69857 0.66635 -2.85271 -0.61253 1.53053 1.71610 -0.60291 -2.79326 2.96138 -1.21210 0.85446 -1.36386 0.80348 2.82441 1.60391 -0.50464 -2.54038 -1.46911 2.70553 0.66979 0.02335 3.12788 3.09784 -0.08082 1.19428 -0.95530 -2.96227 -3.00512 1.12849 -0.87848 -0.93025 -3.07983 1.19639 -1.05573 1.04791 3.13003 1.07342 -3.10613 -1.02400 3.12131 -1.05824 1.02388 -1.78265 1.39487 0.21053 -2.89514 2.35430 -0.75136 3.13949 1.05459 -1.05938 1.07601 -1.00889 -3.12287 -1.07898 3.11930 1.00533 -3.01844 1.18257 -0.93046 1.12886 -0.95332 -3.06634 -1.02014 -3.10232 1.06784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.005698 0.001283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.844647e-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 R32 R33 R34 R35 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 10 3 4 5 13 14 11 8 11 21 9 17 18 12 19 20 11 22 23 24 25 26 15 27 28 16 29 30 31 32 33 34 35 36 2.291 1.9125 2.0657 1.7483 1.7452 1.4987 1.4926 1.2715 1.4742 1.3779 1.0279 1.5485 1.1042 1.1075 1.5434 1.1062 1.1086 1.5322 1.1017 1.1007 1.1051 1.1077 1.106 1.5253 1.1057 1.1061 1.5302 1.1074 1.1028 1.1057 1.1037 1.1031 1.106 1.1046 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 1 1 1 2 2 4 3 3 8 8 11 7 7 7 9 9 17 8 8 8 12 12 19 1 1 1 11 11 22 6 6 7 9 9 9 24 24 25 4 4 4 15 15 27 5 5 5 16 16 29 13 13 13 31 31 32 14 14 14 34 34 35 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 2 4 5 4 5 5 13 14 11 21 21 9 17 18 17 18 18 12 19 20 19 20 20 11 22 23 22 23 23 7 10 10 24 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.5717 117.5336 99.1323 107.4563 118.5603 114.9176 96.1973 117.9624 119.3448 121.197 120.4462 118.2449 113.9332 106.8006 108.3355 109.3285 109.8282 108.4478 113.6786 108.3234 107.6844 110.4411 109.7802 106.6575 114.6915 102.6973 107.1259 108.6005 112.7545 110.5074 123.7946 120.9885 115.1824 111.3662 110.9095 110.8442 108.1734 107.9247 107.4715 106.4561 108.2011 108.3573 112.2746 112.0723 109.3 112.079 108.6843 102.5515 111.8831 111.7775 109.4321 109.3909 111.3382 110.8828 108.1319 108.3406 108.6673 109.5104 111.5541 110.8819 107.8369 108.4462 108.5108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 11 11 21 21 21 8 8 21 21 7 7 7 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 1 1 22 22 23 23 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 10 10 10 4 4 4 5 5 5 13 13 13 14 14 14 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 4 5 11 22 23 13 13 13 14 14 14 15 27 28 16 29 30 9 17 18 9 17 18 6 10 6 10 12 19 20 12 19 20 12 19 20 24 25 26 24 25 26 24 25 26 6 7 6 7 6 7 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -131.565 -2.5243 96.9826 -87.7785 154.6111 38.1751 -163.3666 -35.0088 87.7846 98.3426 -34.533 -160.0326 169.5749 -69.5495 48.8543 -78.1324 46.0452 161.8361 91.9945 -28.8207 -145.4547 -84.0922 155.0926 38.4587 1.3488 179.2244 177.5192 -4.6052 68.4096 -54.748 -169.7423 -172.1975 64.6449 -50.3494 -53.3193 -176.4769 68.5288 -60.4887 60.0412 179.3404 61.5027 -177.9674 -58.6681 178.8339 -60.6362 58.663 -102.1778 79.8815 12.0261 -165.9146 134.8454 -43.0953 179.8144 60.3619 -60.7578 61.5884 -57.864 -178.9838 -61.8822 178.6654 57.5456 -172.9551 67.7466 -53.3207 64.669 -54.6294 -175.6967 -58.4613 -177.7597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.20496099999986 AuxInfo=1/0/N:12,15,16,9,13,14,8,10,11,7,6,4,5,3,2,1/E:(2,3)(5,6)(12,13)/CRV:9.3,11.1,14.4,15.1/rA:36SS1P4OOO1NCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;s1;s6s7s10;s9;s4;s5;s13;s14;s8;s8;s9;s9;s7;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.394184 0.000000 2.084737 1.905885 0.000000 2.831518 3.077889 1.653461 0.000000 3.028257 3.012563 1.653444 2.475769 0.000000 3.277178 5.922224 4.155285 4.384692 3.614511 0.000000 3.679045 5.571024 3.683880 3.081101 3.169844 2.295284 0.000000 4.900327 6.429037 4.636783 4.177558 3.621599 2.810099 1.486794 0.000000 5.379952 6.045948 4.503616 4.118375 3.220162 3.903816 2.508773 1.535338 0.000000 1.815599 4.814432 3.090425 2.928923 3.563248 2.403607 2.450166 3.841413 4.732976 0.000000 2.733869 5.303168 3.429806 3.320641 3.148154 1.219879 1.394936 2.493797 3.538839 1.515808 0.000000 6.218544 6.513865 5.107507 4.305430 4.098057 5.146315 3.249957 2.550653 1.524713 5.488190 4.531752 0.000000 4.241454 3.422620 2.660236 1.467774 3.217716 5.659617 4.030900 4.847078 4.403950 4.353363 4.599875 4.137628 0.000000 3.740339 3.426690 2.682025 3.880341 1.460188 4.067692 4.261873 4.423465 3.931205 4.555881 4.016375 5.020190 4.547334 0.000000 5.087268 4.909982 3.885645 2.338043 4.211172 5.932723 3.901824 4.637999 4.333698 4.653928 4.790237 3.673966 1.516170 5.619578 0.000000 3.539361 4.292936 3.373435 4.631397 2.444234 3.360957 4.373304 4.565250 4.512755 4.314803 3.715743 5.837274 5.611733 1.512843 6.578671 0.000000 5.029197 6.792714 5.021749 4.879798 3.887630 2.346716 2.132393 1.117802 2.187833 4.059981 2.555530 3.477624 5.702786 4.367349 5.658507 4.181340 0.000000 5.755100 7.383153 5.574097 4.880069 4.671326 3.549932 2.109243 1.113221 2.196215 4.460402 3.214606 2.676734 5.431691 5.527843 4.918233 5.661024 1.789218 0.000000 4.701384 5.020982 3.591706 3.485427 2.188389 3.786346 2.633028 2.179311 1.114111 4.415495 3.385873 2.173906 3.811496 2.894678 4.116834 3.683305 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5.636731 3.779001 5.968782 4.426800 4.536563 5.092628 6.111476 2.469368 1.809677 0.000000 4.459087 5.553880 3.762489 3.702426 2.394580 4.661100 2.901436 2.868265 2.201450 4.624772 3.902210 1.105118 4.459920 3.183460 5.186758 3.794834 3.894025 3.143267 2.560449 3.111654 2.685025 5.621675 4.881398 0.000000 6.054112 7.024813 5.282810 4.767535 3.990562 5.440705 3.583870 2.858922 2.197654 5.820135 4.828333 1.107731 5.166626 4.729193 5.514392 5.469317 3.819496 2.612739 3.113759 2.540625 3.490720 6.807020 5.946330 1.792199 0.000000 5.917563 7.164835 5.460437 5.485187 3.947614 5.495916 4.162835 3.543852 2.195511 6.069135 5.083106 1.105987 6.173724 4.250187 6.802622 4.557207 4.355763 3.812237 2.535053 2.526090 4.245243 6.961487 6.470714 1.787968 1.784916 0.000000 5.044222 3.864577 3.074188 2.122249 3.115234 6.553079 4.384808 5.133928 5.614283 5.097263 5.314841 4.812800 1.105700 4.194461 2.197211 5.539153 6.112460 4.808793 6.135536 6.500870 3.369586 6.138864 4.487279 4.017486 4.578881 5.617739 0.000000 4.756398 3.038789 2.909545 2.124553 3.839954 6.863258 5.045169 6.133588 6.808072 4.890670 5.595440 6.226827 1.106082 4.878836 2.194993 6.037229 6.974533 5.960478 7.150498 7.783282 4.050533 5.764345 4.087512 5.323361 6.168289 7.054824 1.804002 0.000000 4.586505 2.933188 2.916060 4.225119 2.124391 7.322475 5.853566 6.616519 6.224279 5.973686 6.322131 5.161035 4.608858 1.107356 6.091667 2.197943 7.594291 6.889234 6.157988 7.193350 5.166049 6.847774 6.027898 4.139854 5.590486 5.273046 4.179075 4.616979 0.000000 5.040891 4.448374 3.644185 4.533207 2.039460 6.893496 5.319420 5.702574 4.999915 6.116759 6.014531 3.743321 4.985552 1.102796 6.278106 2.193148 6.712079 5.944810 5.028082 5.835865 4.782292 7.068943 6.297215 2.902093 4.173258 3.646078 4.337398 5.364620 1.804148 0.000000 6.396449 5.555161 4.916296 3.394121 5.439164 7.246011 5.256401 5.966972 6.942237 5.797801 6.077999 6.525489 2.160777 6.667930 1.105661 7.909618 6.692243 5.391351 7.586603 7.689883 4.386030 6.661020 4.856639 5.959826 6.105671 7.500964 2.542106 2.541231 6.637560 6.853165 0.000000 5.485012 5.670963 4.398905 2.681575 4.710349 5.651648 3.615756 4.222782 5.311276 4.599303 4.549963 5.125160 2.184022 6.105884 1.103711 7.188836 4.911401 3.650538 5.979957 6.026980 2.864851 5.513351 3.805848 4.693413 4.764715 6.179673 2.547284 3.114829 6.369106 6.248646 1.788913 0.000000 5.218346 5.137582 4.278271 2.677853 5.207373 6.008054 4.389488 5.389090 6.552632 4.370169 4.873630 6.460932 2.177843 6.583123 1.103108 7.568486 5.947290 5.067452 7.009988 7.384485 3.636336 5.096146 3.328837 5.839576 6.296949 7.498760 3.111670 2.535238 6.653139 6.988101 1.790783 1.792878 0.000000 5.036996 4.880414 4.460841 5.919376 3.452014 7.368666 6.506777 7.049948 6.227938 6.611226 6.720790 5.367694 6.719576 2.166829 8.091708 1.105958 7.867710 7.610062 5.799760 7.067930 6.183827 7.298038 7.069572 4.590033 6.135176 5.062695 6.354871 6.890740 2.563747 2.519697 8.801690 8.158905 8.571392 0.000000 3.419311 3.712975 3.210825 4.835166 2.850890 6.267203 5.606362 6.459618 5.973936 5.166137 5.565262 5.406457 5.845209 2.191713 7.181325 1.104579 7.198074 7.107019 5.465876 6.960149 5.277492 5.758934 5.635403 4.474920 6.232324 5.429648 5.766816 5.935925 2.530965 3.115533 7.996945 7.341844 7.466061 1.786510 0.000000 3.906759 4.952792 3.808601 5.024884 2.728500 5.656070 4.948541 5.434740 4.615507 5.223467 5.106676 4.026297 6.080394 2.182118 7.266400 1.103064 6.171932 6.118130 4.076794 5.487232 4.809561 5.912984 5.819669 3.305453 4.958712 3.843923 5.829632 6.473629 3.112497 2.556148 8.110853 7.161453 7.684286 1.792180 1.791788 0.000000 0.4176641 0.2675902 0.2494178 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 52396 LenC2= 9878 LenP2D= 29453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.30D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1771.18735058878 -1770.62042668349 0.566923905290 -1771.30142630536 -0.680999621870 -1771.52199739004 -0.220571084681 -1771.61619155428 -0.094194164238 -1771.66756544113 -0.051373886855 -1771.66956904111 -0.002003599977 -1771.67047262328 -0.000903582166 -1771.67056347793 -0.000090854653 -1771.67056727440 -0.000003796473 -1771.67094160742 -0.000374333014 -1771.67094001513 0.000001592287 -1771.67094255868 -0.000002543552 -1771.67094270096 -0.000000142275 -1771.67094277688 -0.000000075925 -1771.67094278167 -0.000000004790 -1771.67094278185 -0.000000000177 -1771.67094278193 -0.000000000080 -1771.67094278187 0.000000000060 -1771.67094278 19 1.766750348209e+03 -7.687119860724e+03 2.397505588601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.98213210e-02 -1.62455023e+00 7.83978370e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004731588 0.045068764 -0.043933403 -0.066082973 0.040310155 0.026133463 0.017679499 -0.008654372 -0.013386225 -0.000911415 -0.031452008 -0.005904077 0.018322749 -0.011137740 0.019813242 0.052197201 0.046318063 0.002768820 0.006691104 0.005185455 0.007082128 0.007693048 0.003028619 -0.007600254 0.000704418 0.008758378 0.007396607 0.006596026 -0.023173346 -0.018767515 -0.034174170 -0.058077100 -0.003609542 -0.003468822 -0.003467132 0.003010495 -0.005028873 -0.011626556 -0.004085022 0.013431791 -0.003014609 0.019972769 0.000101585 -0.010441607 0.001435166 0.010885519 0.006055168 -0.008106458 -0.009787814 -0.003918805 -0.004452789 -0.000480959 0.001509984 0.003509864 0.004211105 -0.003948628 -0.003713625 0.001451061 -0.002500787 -0.000539098 -0.001863798 0.002529031 -0.005686938 -0.001312837 0.002432360 0.008129101 0.001393301 0.004601472 0.005856482 0.004625211 -0.000756138 0.002702957 0.004804686 -0.004608615 -0.001124671 -0.003173809 -0.000625230 0.005544115 -0.001592720 0.000975581 0.000369455 0.001162188 -0.001065234 0.003748865 -0.001312134 -0.000981419 -0.000472133 -0.000222095 0.008452215 -0.000176186 -0.003200744 -0.003657660 0.003069948 -0.007616417 0.001157214 -0.002553933 -0.002749742 0.001481199 -0.003432681 0.001833029 0.003273617 0.005840860 -0.004162516 0.001841783 -0.002115643 -0.001910095 0.000127928 0.003275857 0.066082973 0.015447326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1771.72379832713 -1771.72380801362 -0.000009686487 -1771.72380787392 0.000000139704 -1771.72380806014 -0.000000186223 -1771.72380807328 -0.000000013137 -1771.72380807645 -0.000000003171 -1771.72380807675 -0.000000000306 -1771.72380807679 -0.000000000035 -1771.72380807678 0.000000000007 -1771.72380808 9 1.765319915662e+03 -7.470548461972e+03 2.290168074762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 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 -88.115317 -88.078475 -76.505884 -18.819157 -18.808553 -18.727942 -14.017044 -9.997970 -9.976969 -9.968145 -9.945740 -9.926377 -9.912516 -9.900569 -9.890298 -9.876992 -7.715114 -7.678959 -6.476181 -5.739231 -5.733996 -5.723649 -5.705277 -5.692186 -5.690949 -4.692927 -4.692224 -4.691549 -0.975177 -0.942268 -0.939085 -0.836123 -0.742739 -0.718345 -0.699062 -0.696371 -0.682409 -0.633928 -0.608939 -0.589765 -0.578329 -0.543058 -0.524006 -0.512168 -0.472668 -0.460723 -0.448552 -0.438838 -0.428284 -0.427120 -0.408578 -0.394994 -0.390279 -0.383643 -0.380514 -0.368171 -0.364536 -0.356040 -0.353760 -0.344537 -0.341515 -0.338800 -0.335067 -0.316077 -0.311232 -0.301965 -0.293621 -0.291789 -0.287532 -0.275480 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0.25140 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.072582 -0.221920 0.586682 -0.524291 -0.460998 -0.271623 -0.354535 -0.361983 -0.339382 -0.804117 0.295559 -0.714917 -0.200501 -0.258560 -0.653453 -0.639821 0.251513 0.196650 0.229782 0.197129 0.365790 0.311143 0.302726 0.269455 0.196582 0.212998 0.230252 0.239295 0.239616 0.232511 0.222187 0.226784 0.234564 0.218745 0.232101 0.241457 0.00000 -1.01842814e+00 -1.00800637e+00 1.44876202e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5886 -2.5621 3.6824 5.1793 -133.6465 -115.1291 -120.7160 10.4657 10.1594 4.5552 -10.4826 8.0348 2.4479 10.4657 10.1594 4.5552 18.7392 -67.1524 85.0576 22.7413 -52.1455 63.7964 -13.8604 1.9208 40.8847 -10.6248 -3197.2692 -2267.9604 -1773.7404 496.9007 189.7998 438.6398 -131.9022 131.4472 -147.7172 -881.7517 -937.0681 -673.5955 -71.7357 16.8869 169.0921 0 -1771.7238081 6.127E-9 1.291E-5 -7.7935783,5.9736477,1.8199307,7.780979,7.5532948,3.3866974 C01 [X(C9H20N1O3P1S2)] -1.0184281 -1.0080064 1.448762 @ -0.000020195 -0.000010192 0.000007555 0.000009620 0.000009193 -0.000002018 0.000040432 0.000020021 0.000006606 0.000007007 -0.000009399 -0.000048913 -0.000020473 0.000007671 -0.000002738 -0.000020398 -0.000010576 0.000010985 -0.000010294 -0.000022100 0.000016107 -0.000010118 0.000000229 -0.000004330 -0.000008715 0.000000232 -0.000003296 -0.000010012 -0.000015535 0.000012583 0.000013895 -0.000006720 -0.000037577 -0.000004947 0.000013027 -0.000003585 -0.000016670 -0.000008148 0.000048044 0.000005695 -0.000001690 -0.000005485 -0.000000541 0.000003753 0.000016674 0.000004324 0.000021958 -0.000015259 0.000002660 -0.000012168 -0.000001507 -0.000005941 0.000000468 0.000005728 -0.000000181 -0.000007787 -0.000007141 0.000003021 -0.000010585 -0.000008973 -0.000007570 0.000006851 0.000000211 -0.000010669 -0.000009425 -0.000005449 -0.000005696 -0.000006805 0.000005924 0.000003599 0.000001139 -0.000008403 0.000006717 0.000004178 0.000004151 0.000011393 0.000000101 -0.000002885 0.000005655 0.000009448 0.000008417 -0.000000946 0.000006542 0.000009919 0.000010594 0.000006011 -0.000006930 0.000012650 0.000014665 -0.000003310 -0.000009423 0.000003727 0.000017745 -0.000006022 -0.000001313 0.000015514 -0.000008542 0.000000896 0.000016230 0.000022163 0.000004649 -0.000014099 0.000007729 0.000001146 -0.000007501 0.000010197 -0.000003464 -0.000012993 265.20496099999986 AuxInfo=1/0/N:12,9,8,10,11,7,6,1;15,16,13,14,4,5,3,2/E:;(1,2)(3,4)(5,6)/CRV:5.3,7.1,8.1;8.1/rA:36S1S1POOO1NCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;s7;s8;s1;s6s7s10;s9;s4;s5;s13;s14;s8;s8;s9;s9;s7;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000216825 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C9H20NO3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.20496099999986 0 1 AuxInfo=1/0/N:12,9,8,10,11,7,6,1;15,16,13,14,4,5,3,2/E:;(1,2)(3,4)(5,6)/CRV:5.3,7.1,8.1;8.1/rA:36S1S1POOO1NCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;s7;s8;s1;s6s7s10;s9;s4;s5;s13;s14;s8;s8;s9;s9;s7;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9618.inp" -scrdir="/scratch/" chk=000216825-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 000216825 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 32 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000670 0.000117 0.085600 0.028537 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.750433e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1643.3366658863 224 500 224 76 76 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.20496099999986 AuxInfo=1/0/N:12,9,8,10,11,7,6,1;15,16,13,14,4,5,3,2/E:;(1,2)(3,4)(5,6)/CRV:5.3,7.1,8.1;8.1/rA:36S1S1POOO1NCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;s7;s8;s1;s6s7s10;s9;s4;s5;s13;s14;s8;s8;s9;s9;s7;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.727054 0.000000 2.290970 2.065691 0.000000 3.094615 3.282827 1.748331 0.000000 3.270022 3.217224 1.745203 2.600224 0.000000 3.731160 7.112633 5.181604 4.798745 5.363514 0.000000 3.510575 5.849401 3.815120 3.008178 3.735628 2.337574 0.000000 4.837405 7.077539 5.035747 4.222893 4.534314 2.856168 1.474197 0.000000 5.172249 7.299456 5.296838 4.908520 4.339959 3.595756 2.534437 1.548531 0.000000 1.912512 4.998082 3.310980 3.021210 4.198754 2.443463 2.458205 3.848723 4.693313 0.000000 2.907495 5.980561 4.025698 3.528111 4.316838 1.271515 1.377872 2.485175 3.382163 1.532197 0.000000 5.314427 6.652818 4.826692 4.590157 3.498595 4.772608 3.172548 2.588421 1.543449 5.236799 4.233340 0.000000 4.530887 3.596391 2.785685 1.498715 3.398789 6.124821 4.133684 5.115597 5.825137 4.420031 4.861389 5.282121 0.000000 4.159864 3.519764 2.797617 4.008633 1.492588 6.498695 5.082406 5.730047 5.210406 5.444293 5.577647 4.180244 4.630666 0.000000 5.362964 4.993720 4.066152 2.422380 4.673071 6.172266 4.230291 5.070730 6.089287 4.698645 4.990013 5.792536 1.525322 6.010260 0.000000 3.988111 4.189386 3.461490 4.897675 2.507278 6.355145 5.461292 6.105845 5.427276 5.516697 5.651378 4.668499 5.809574 1.530224 7.137269 0.000000 5.296628 7.908813 5.856718 5.033614 5.505458 2.467389 2.081712 1.104202 2.179244 4.061538 2.570761 3.524563 5.981641 6.690842 5.782588 6.919710 0.000000 5.552742 7.332199 5.375769 4.295646 4.844393 3.813256 2.104017 1.107455 2.188109 4.512871 3.311811 2.792163 4.878919 6.081151 4.627867 6.688521 1.794336 0.000000 4.723529 7.225737 5.233632 5.138999 4.355069 3.161162 2.739854 2.167679 1.106245 4.424920 3.155788 2.190578 6.256011 5.100256 6.653219 5.006776 2.523300 3.087710 0.000000 6.238008 8.389545 6.396673 5.937446 5.381472 4.229483 3.449502 2.161005 1.108607 5.654222 4.244209 2.183883 6.762632 6.164876 6.899962 6.352388 2.421309 2.550938 1.776478 0.000000 3.335582 5.042871 3.065474 2.053823 3.069551 3.234424 1.027937 2.183046 3.067904 2.563433 2.072619 3.218920 3.121928 4.515384 3.360556 5.131228 2.992945 2.433779 3.387377 4.046240 0.000000 2.407841 5.689655 4.205663 4.038808 5.189251 2.548498 3.357243 4.623375 5.474406 1.101703 2.153655 6.175693 5.392063 6.340458 5.580167 6.234054 4.614096 5.350396 5.081288 6.361489 3.616278 0.000000 2.471643 4.707766 3.174792 2.446573 4.282406 3.256464 2.685089 4.120084 5.150325 1.100698 2.205396 5.542274 3.661303 5.636730 3.779001 5.968782 4.426800 4.536563 5.092628 6.111475 2.469368 1.809678 0.000000 4.459088 5.553881 3.762489 3.702427 2.394581 4.661100 2.901436 2.868265 2.201449 4.624773 3.902210 1.105117 4.459920 3.183460 5.186758 3.794834 3.894024 3.143266 2.560448 3.111653 2.685026 5.621676 4.881398 0.000000 6.054112 7.024813 5.282810 4.767535 3.990562 5.440706 3.583870 2.858922 2.197654 5.820136 4.828333 1.107731 5.166626 4.729193 5.514393 5.469317 3.819497 2.612739 3.113759 2.540625 3.490720 6.807020 5.946330 1.792199 0.000000 5.917563 7.164834 5.460436 5.485187 3.947614 5.495915 4.162835 3.543851 2.195511 6.069135 5.083106 1.105987 6.173723 4.250186 6.802621 4.557206 4.355762 3.812236 2.535053 2.526090 4.245243 6.961486 6.470713 1.787967 1.784915 0.000000 5.044222 3.864577 3.074188 2.122249 3.115234 6.553079 4.384809 5.133929 5.614283 5.097263 5.314842 4.812801 1.105700 4.194461 2.197212 5.539153 6.112460 4.808793 6.135536 6.500870 3.369586 6.138865 4.487279 4.017487 4.578881 5.617739 0.000000 4.756397 3.038789 2.909545 2.124552 3.839954 6.863257 5.045169 6.133589 6.808071 4.890670 5.595440 6.226827 1.106082 4.878836 2.194993 6.037229 6.974532 5.960478 7.150497 7.783282 4.050532 5.764345 4.087512 5.323361 6.168289 7.054824 1.804002 0.000000 4.586505 2.933188 2.916061 4.225119 2.124391 7.322475 5.853567 6.616520 6.224279 5.973686 6.322132 5.161035 4.608858 1.107357 6.091667 2.197944 7.594291 6.889234 6.157988 7.193351 5.166049 6.847774 6.027898 4.139855 5.590487 5.273047 4.179075 4.616979 0.000000 5.040891 4.448374 3.644185 4.533207 2.039460 6.893496 5.319420 5.702574 4.999915 6.116759 6.014531 3.743321 4.985551 1.102796 6.278106 2.193148 6.712078 5.944810 5.028082 5.835864 4.782292 7.068942 6.297214 2.902094 4.173257 3.646078 4.337397 5.364620 1.804149 0.000000 6.396449 5.555161 4.916296 3.394121 5.439164 7.246011 5.256401 5.966972 6.942237 5.797801 6.077999 6.525489 2.160777 6.667930 1.105661 7.909618 6.692243 5.391351 7.586602 7.689883 4.386030 6.661021 4.856639 5.959827 6.105672 7.500964 2.542107 2.541232 6.637560 6.853164 0.000000 5.485013 5.670963 4.398904 2.681575 4.710349 5.651648 3.615756 4.222783 5.311275 4.599303 4.549963 5.125160 2.184022 6.105883 1.103711 7.188836 4.911401 3.650538 5.979957 6.026980 2.864852 5.513351 3.805849 4.693414 4.764715 6.179672 2.547284 3.114829 6.369106 6.248646 1.788913 0.000000 5.218346 5.137582 4.278271 2.677853 5.207373 6.008054 4.389488 5.389091 6.552632 4.370170 4.873630 6.460933 2.177843 6.583123 1.103108 7.568487 5.947290 5.067452 7.009988 7.384485 3.636336 5.096146 3.328837 5.839577 6.296949 7.498760 3.111671 2.535238 6.653140 6.988101 1.790784 1.792878 0.000000 5.036995 4.880414 4.460841 5.919376 3.452013 7.368665 6.506777 7.049948 6.227938 6.611226 6.720789 5.367694 6.719575 2.166829 8.091707 1.105957 7.867709 7.610062 5.799760 7.067929 6.183826 7.298038 7.069572 4.590033 6.135175 5.062694 6.354870 6.890740 2.563747 2.519697 8.801690 8.158905 8.571392 0.000000 3.419310 3.712975 3.210825 4.835166 2.850889 6.267203 5.606362 6.459618 5.973935 5.166137 5.565263 5.406457 5.845209 2.191714 7.181324 1.104579 7.198073 7.107019 5.465875 6.960149 5.277492 5.758934 5.635403 4.474920 6.232323 5.429648 5.766816 5.935925 2.530965 3.115533 7.996945 7.341844 7.466061 1.786511 0.000000 3.906759 4.952793 3.808601 5.024885 2.728500 5.656070 4.948541 5.434740 4.615507 5.223468 5.106677 4.026297 6.080394 2.182119 7.266400 1.103064 6.171932 6.118131 4.076793 5.487232 4.809561 5.912985 5.819669 3.305453 4.958712 3.843924 5.829633 6.473630 3.112498 2.556148 8.110854 7.161454 7.684286 1.792179 1.791788 0.000000 C9H20NO3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.20496099999986 AuxInfo=1/0/N:12,9,8,10,11,7,6,1;15,16,13,14,4,5,3,2/E:;(1,2)(3,4)(5,6)/CRV:5.3,7.1,8.1;8.1/rA:36S1S1POOO1NCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;s7;s8;s1;s6s7s10;s9;s4;s5;s13;s14;s8;s8;s9;s9;s7;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4176641 0.2675902 0.2494178 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= 11026 NPrTT= 52396 LenC2= 9878 LenP2D= 29453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.30D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1771.20645103610 -1770.53618773885 0.670263297250 -1771.30956201875 -0.773374279897 -1771.44444054372 -0.134878524969 -1771.66755677357 -0.223116229852 -1771.71448432393 -0.046927550362 -1771.71956068391 -0.005076359982 -1771.72294365562 -0.003382971708 -1771.72326927977 -0.000325624154 -1771.72336529914 -0.000096019368 -1771.72337557526 -0.000010276119 -1771.72381811689 -0.000442541630 -1771.72381538560 0.000002731289 -1771.72381920277 -0.000003817174 -1771.72381910986 0.000000092911 -1771.72381925127 -0.000000141411 -1771.72381925745 -0.000000006180 -1771.72381925785 -0.000000000391 -1771.72381925786 -0.000000000017 -1771.72381925792 -0.000000000059 -1771.72381926 20 1.765319587851e+03 -7.470547569023e+03 2.290167496028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238418. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.89D+02 8.06D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 3.03D+02 3.54D+00. 108 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.43D+00 1.50D-01. 108 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 8.11D-04 2.53D-03. 61 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 7.62D-08 2.19D-05. 6 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.02D-11 5.23D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.92D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 501 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.293 4.783 161.517 -11.561 -1.714 169.365 448.910 2.653 248.499 -52.163 -0.495 338.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2580.500S 2017-11-21T23:33:46.000+01:00 -88.11536 -88.07847 -76.50590 -18.81916 -18.80854 -18.72794 -14.01704 -9.99798 -9.97697 -9.96814 -9.94575 -9.92638 -9.91252 -9.90056 -9.89030 -9.87699 -7.71515 -7.67896 -6.47620 -5.73926 -5.73403 -5.72369 -5.70528 -5.69218 -5.69095 -4.69294 -4.69224 -4.69157 -0.97518 -0.94226 -0.93908 -0.83612 -0.74275 -0.71835 -0.69906 -0.69637 -0.68241 -0.63393 -0.60894 -0.58977 -0.57833 -0.54306 -0.52401 -0.51217 -0.47266 -0.46072 -0.44855 -0.43884 -0.42828 -0.42712 -0.40858 -0.39499 -0.39027 -0.38364 -0.38052 -0.36817 -0.36454 -0.35604 -0.35376 -0.34454 -0.34151 -0.33880 -0.33507 -0.31608 -0.31124 -0.30196 -0.29362 -0.29179 -0.28753 -0.27548 -0.26253 -0.23832 -0.23278 -0.22135 -0.20919 -0.19541 -0.12009 -0.07060 -0.03866 -0.03385 -0.00541 0.02666 0.06144 0.06875 0.07691 0.08963 0.09002 0.09710 0.10274 0.10875 0.11700 0.12309 0.12996 0.13480 0.14722 0.14876 0.15368 0.15718 0.15890 0.16566 0.16757 0.17309 0.17613 0.17798 0.18290 0.18512 0.19815 0.20175 0.20662 0.21598 0.23162 0.24177 0.24676 0.25581 0.25704 0.26170 0.26901 0.27274 0.28204 0.28870 0.29445 0.30252 0.30378 0.30732 0.32114 0.32646 0.33089 0.34057 0.36748 0.37778 0.38739 0.40178 0.41138 0.42059 0.42662 0.43717 0.44587 0.46312 0.47340 0.48927 0.50218 0.51694 0.53664 0.54585 0.56541 0.57542 0.58779 0.60940 0.62971 0.63639 0.65576 0.66835 0.68842 0.70571 0.73603 0.75476 0.78864 0.80772 0.83235 0.83765 0.84266 0.86096 0.87233 0.88272 0.89747 0.91293 0.92438 0.94196 0.97358 0.97717 0.99443 0.99785 1.02592 1.03444 1.05702 1.06237 1.06640 1.06835 1.07489 1.09021 1.10067 1.11588 1.11916 1.13131 1.14197 1.18144 1.21061 1.23291 1.25741 1.30063 1.34110 1.35042 1.43763 1.52614 1.61670 1.67650 4.57875 4.66543 4.70825 5.10502 5.12027 5.13027 5.13658 5.17761 5.21682 6.22770 7.26950 7.34754 22.40412 22.45399 22.46813 22.50377 22.59219 22.59719 22.60394 22.61976 22.66208 31.48660 41.41482 41.46613 41.55597 166.58960 191.45992 191.57494 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.072546 -0.222050 0.586834 -0.524337 -0.460941 -0.271569 -0.354399 -0.361872 -0.339515 -0.804039 0.295287 -0.714897 -0.200610 -0.258410 -0.653493 -0.639921 0.251510 0.196619 0.229836 0.197150 0.365833 0.311140 0.302726 0.269431 0.196583 0.213015 0.230274 0.239312 0.239633 0.232432 0.222193 0.226793 0.234571 0.218730 0.232102 0.241499 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 S S P O O O N C C C C C C C C C 0.072546 -0.222050 0.586834 -0.524337 -0.460941 -0.271569 0.011434 0.086257 0.087471 -0.190172 0.295287 -0.035868 0.268976 0.213655 0.030065 0.052411 0.00000 5.81138193e-01 -1.62097581e-01 -1.94620549e+00 2.16292968e+02 4.78294633e+00 1.61516580e+02 -1.15609165e+01 -1.71417867e+00 1.69365158e+02 -0.0014 0.0005 0.0020 2.5448 8.9320 11.1382 18.2046 26.0637 32.5169 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0607 25.7845 32.2921 42.2904 48.1555 55.5486 64.5291 69.1772 84.6151 101.2782 116.9708 132.1195 144.4023 168.0349 174.2436 203.0270 228.2343 239.1981 243.2540 262.2011 274.3083 286.8401 297.2523 321.5011 363.0982 396.9383 417.7383 454.2833 460.4708 536.9241 550.6698 629.1436 642.1469 677.3896 716.4298 737.5167 757.4331 794.1437 810.5077 834.0448 850.0097 861.1770 864.2275 877.6514 938.4881 1007.2645 1011.3086 1018.1827 1090.4938 1092.3155 1101.7447 1108.9989 1131.4492 1137.5990 1139.0804 1152.7002 1238.9363 1250.9357 1251.3367 1267.0747 1267.8739 1290.0862 1342.0349 1347.5791 1349.5549 1360.4404 1393.2058 1396.3663 1397.2458 1408.2326 1450.9632 1458.7021 1461.3362 1461.8695 1464.3244 1475.9237 1476.3929 1482.6667 1486.6728 1501.7127 1521.2530 1618.3767 2967.6277 2984.3636 2989.1079 2993.5576 2993.8318 2998.0697 2999.5076 3040.4839 3047.5741 3061.9987 3062.4409 3071.8476 3074.0503 3077.3907 3088.1216 3090.2688 3107.1617 3108.1067 3132.1412 3439.0517 3.5313 4.6900 3.4565 3.9630 3.1586 2.4467 4.1497 3.2618 4.5349 4.7063 2.6639 6.4385 3.1438 2.6460 6.3937 4.2984 1.5348 1.4572 1.4181 2.8745 3.3658 3.8615 4.3232 1.9377 4.4664 2.2699 4.5776 2.9807 5.2603 11.6712 4.3552 7.0651 4.8529 8.1666 1.4542 2.5455 1.5084 1.1201 1.0948 1.7909 3.8285 2.6872 3.2312 1.8962 1.9554 1.9195 2.5433 2.8691 2.1727 2.6188 2.2369 1.7683 1.4178 1.5531 1.8532 1.3864 1.1814 1.1569 1.2068 1.1132 2.1681 1.2467 1.3951 1.2217 1.2503 1.2598 1.2255 1.2333 1.2182 1.1124 1.1073 1.0604 1.0411 1.0551 1.0760 1.0557 1.0550 1.0480 1.0830 1.0761 1.6250 6.1104 1.0362 1.0623 1.0363 1.0583 1.0419 1.0560 1.0622 1.0978 1.0570 1.0988 1.1078 1.1012 1.1013 1.1009 1.0987 1.0983 1.1026 1.1025 1.1076 1.0808 0.0007 0.0018 0.0021 0.0042 0.0043 0.0044 0.0102 0.0092 0.0191 0.0284 0.0215 0.0662 0.0386 0.0440 0.1144 0.1044 0.0471 0.0491 0.0494 0.1164 0.1492 0.1872 0.2251 0.1180 0.3469 0.2107 0.4706 0.3624 0.6572 1.9824 0.7781 1.6477 1.1790 2.2078 0.4398 0.8158 0.5099 0.4162 0.4237 0.7340 1.6298 1.1742 1.4219 0.8606 1.0147 1.1474 1.5325 1.7525 1.5223 1.8410 1.5998 1.2813 1.0694 1.1842 1.4167 1.0854 1.0684 1.0667 1.1134 1.0530 2.0535 1.2225 1.4804 1.3072 1.3417 1.3737 1.4015 1.4168 1.4012 1.2998 1.3734 1.3294 1.3099 1.3286 1.3593 1.3549 1.3548 1.3574 1.4103 1.4298 2.2157 9.4293 5.3766 5.5743 5.4554 5.5875 5.5022 5.5926 5.6307 5.9792 5.7839 6.0700 6.1213 6.1222 6.1315 6.1430 6.1732 6.1794 6.2717 6.2751 6.4019 7.5315 0.3245 1.5365 1.8002 2.5641 0.8430 0.5840 0.7191 2.3078 2.1563 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