Gaussian 09 GINC-KIMIK2131 CBGUSER 000029359 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 207.59149999999994 0 1 AuxInfo=1/0/N:10,8,6,4,3,5,7,15,13,12,9,14,11,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:34ClOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s9;s11;s1s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8991.inp" -scrdir="/scratch/" chk=000029359.chk nprocshared=8 mem=31GB #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 000029359 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 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 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 15 14 11 34 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 12 28 29 30 13 14 31 15 32 15 33 1.7211 1.3626 0.9695 1.5302 1.532 1.0966 1.0966 1.5296 1.0968 1.0969 1.533 1.0973 1.0977 1.5285 1.0969 1.0968 1.508 1.0967 1.0993 1.5203 1.0962 1.0962 1.3873 1.3876 1.0948 1.0947 1.0945 1.3948 1.395 1.0873 1.3949 1.0865 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 11 8 8 8 28 28 29 2 2 9 9 9 14 11 11 15 1 1 12 13 13 14 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 34 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 12 12 28 29 30 29 30 30 9 13 13 14 31 31 15 32 32 12 15 15 14 33 33 110.8849 111.2285 109.7329 109.6397 109.5788 109.3508 107.2222 111.3038 109.6313 109.5138 109.657 109.4859 107.1563 113.0159 109.3497 109.051 109.4361 109.4286 106.3397 111.3293 109.6701 109.4858 109.4757 109.6622 107.123 113.839 110.7813 108.4571 111.1256 108.2727 103.8101 111.4954 109.8661 109.8683 109.2109 109.0795 107.2183 120.1753 118.7604 121.0643 111.0032 110.9966 110.2636 108.3122 108.0728 108.0863 121.3021 119.2178 119.4801 119.4623 120.4126 120.1249 119.9937 120.3721 119.6342 120.0649 119.9411 119.994 120.0057 119.1879 120.8065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 34 34 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 24 24 25 25 6 6 6 26 26 26 27 27 27 7 7 12 12 7 7 11 11 2 2 9 9 9 9 31 31 11 11 32 32 1 1 12 12 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 9 13 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 12 11 12 11 12 28 29 30 28 29 30 28 29 30 2 13 2 13 14 31 14 31 15 32 15 32 1 15 1 15 14 33 14 33 13 33 13 33 18.4467 -161.4339 178.6386 -59.8653 57.4367 -59.9445 61.5516 178.8535 57.5708 179.0669 -63.6312 -178.7438 -56.579 59.3158 59.7494 -178.0858 -62.191 -57.5068 64.658 -179.4472 -178.621 -57.31 59.9579 59.8979 -178.7911 -61.5233 -57.4027 63.9083 -178.8239 -176.8416 57.0629 -56.2542 61.042 -65.0535 -178.3706 -55.1134 178.7911 65.474 -178.6461 60.1345 -57.591 59.9295 -61.2898 -179.0153 -57.3278 -178.5472 63.7273 -89.9528 90.0011 35.9612 -144.0849 149.3564 -30.6897 60.3156 -60.2046 -179.9508 -178.0843 61.3956 -58.3506 -61.1986 178.2813 58.535 0.0843 179.9645 -179.8685 0.0117 -179.9587 -0.131 -0.0052 179.8225 179.8785 -0.0867 -0.0043 -179.9694 -179.9764 -0.0087 0.1955 -179.8369 -0.0095 -179.9934 179.9559 -0.028 179.9837 -0.0326 0.016 179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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 34 34 34 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= 8778 NPrTT= 43149 LenC2= 7411 LenP2D= 23759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.23D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00344 0.00364 0.00376 0.00387 0.00457 0.00506 0.00527 0.01599 0.02129 0.02156 0.02157 0.02169 0.02192 0.02198 0.02262 0.02765 0.03466 0.03471 0.03482 0.03555 0.03568 0.04192 0.04787 0.04809 0.04826 0.04830 0.04875 0.05427 0.05545 0.05616 0.08393 0.08436 0.08452 0.08455 0.08524 0.09473 0.12259 0.12271 0.12282 0.12295 0.12305 0.13025 0.15573 0.15995 0.16000 0.16003 0.16005 0.16045 0.16679 0.20010 0.20333 0.21905 0.21910 0.21914 0.21994 0.22537 0.23005 0.23963 0.24970 0.25007 0.25147 0.28645 0.29287 0.29437 0.29550 0.29968 0.30167 0.30860 0.32616 0.33853 0.33960 0.34021 0.34030 0.34036 0.34040 0.34050 0.34060 0.34083 0.34100 0.34104 0.34231 0.34269 0.34314 0.34882 0.35147 0.35223 0.35955 0.42586 0.43146 0.46380 0.46617 0.47851 0.50122 0.51805 0.54152 RFO step: Lambda=-4.74051363D-08. 1 2 0.00146050 0.00000086 0.00000040 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.45518 2.66143 1.86921 2.92041 2.91845 2.09768 2.09947 2.92046 2.09740 2.09797 2.94177 2.09675 2.09306 2.92141 2.09830 2.09800 2.87468 2.10340 2.08957 2.91771 2.09619 2.09600 2.69303 2.67671 2.09091 2.09103 2.08912 2.66800 2.65802 2.06898 2.66507 2.06674 2.66101 2.06644 1.93420 1.97308 1.90725 1.90550 1.90822 1.91259 1.85335 1.97721 1.90709 1.90775 1.90758 1.90618 1.85398 1.96830 1.91151 1.91390 1.92529 1.89429 1.84651 1.97624 1.90872 1.90963 1.90509 1.90591 1.85428 1.97573 1.90337 1.89436 1.93788 1.90964 1.83727 1.97137 1.90474 1.90513 1.91190 1.91250 1.85452 2.11185 2.11357 2.05742 1.93764 1.93691 1.94651 1.87785 1.88099 1.88114 2.13507 2.02856 2.11955 2.09826 2.08832 2.09661 2.09570 2.07640 2.11108 2.07692 2.08022 2.12604 2.06939 2.10547 2.10832 -0.02465 3.11632 3.12369 -1.02826 0.99378 -1.03013 1.10110 3.12314 0.99000 3.12123 -1.13991 3.12525 -1.00684 1.01219 0.99644 -3.13565 -1.11663 -1.02821 1.12289 -3.14127 3.14110 -1.01353 1.01084 1.01014 3.13869 -1.12013 -1.01130 1.11726 -3.14156 3.08754 0.92097 -1.07192 0.94412 -1.22245 3.06784 -1.07145 3.04517 1.05227 3.13480 1.00370 -1.01623 1.00421 -1.12688 3.13637 -1.01605 3.13604 1.11611 -1.34269 1.77006 0.80492 -2.36551 2.82537 -0.34507 1.04473 -1.04285 -3.14050 -3.11138 1.08422 -1.01343 -1.08329 3.11231 1.01467 -0.02793 3.11432 -3.14158 0.00067 -3.11006 0.03137 0.00356 -3.13819 3.13839 -0.00433 -0.00382 3.13665 3.14110 -0.00478 -0.00033 3.13697 0.00267 -3.14079 -3.13778 0.00195 3.13889 -0.00083 0.00159 -3.13813 0.00006 0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 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 -0.00001 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 -0.00001 -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 0.00001 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 0.00020 0.00023 0.00007 -0.00005 -0.00006 0.00005 0.00001 -0.00006 0.00004 0.00002 0.00006 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00011 -0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00007 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00002 0.00002 0.00003 0.00002 0.00001 -0.00006 0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00009 0.00006 0.00003 0.00005 -0.00022 0.00004 0.00003 -0.00003 0.00002 0.00003 0.00001 0.00003 -0.00007 -0.00034 -0.00005 0.00006 0.00010 0.00015 0.00011 0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00006 0.00011 0.00003 -0.00015 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00005 -0.00014 0.00009 0.00006 -0.00008 0.00002 0.00003 -0.00011 0.00008 -0.00009 0.00001 0.00008 -0.00011 0.00009 0.00003 -0.00026 -0.00003 0.00033 0.00040 0.00031 0.00036 0.00042 0.00033 0.00031 0.00038 0.00029 0.00031 0.00010 0.00018 0.00029 0.00007 0.00016 0.00034 0.00013 0.00021 0.00007 0.00009 0.00004 0.00002 0.00004 -0.00001 0.00011 0.00013 0.00008 0.00042 0.00056 0.00043 0.00050 0.00065 0.00051 0.00055 0.00070 0.00056 0.00011 0.00009 0.00017 0.00009 0.00007 0.00015 0.00015 0.00013 0.00021 -0.00065 -0.00106 -0.00088 -0.00130 -0.00061 -0.00102 0.00000 0.00005 0.00003 0.00001 0.00006 0.00004 -0.00002 0.00003 0.00000 -0.00003 -0.00027 0.00037 0.00012 0.00037 0.00051 -0.00002 0.00011 -0.00040 -0.00026 -0.00017 -0.00003 -0.00016 -0.00004 -0.00029 -0.00017 0.00011 0.00000 -0.00004 -0.00015 0.00011 0.00022 -0.00001 0.00010 0.00009 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00011 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00009 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00008 0.00011 -0.00003 -0.00006 -0.00017 0.00006 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00001 -0.00005 -0.00009 0.00007 0.00013 0.00001 -0.00007 0.00004 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00005 -0.00007 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 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0.00005 0.00001 0.00008 0.00011 0.00007 0.00014 -0.00106 -0.00162 -0.00135 -0.00191 -0.00108 -0.00164 0.00009 0.00011 0.00010 0.00011 0.00014 0.00013 0.00007 0.00010 0.00009 -0.00015 -0.00028 0.00038 0.00025 0.00039 0.00060 -0.00015 0.00007 -0.00027 -0.00022 -0.00015 -0.00010 -0.00006 -0.00006 -0.00028 -0.00028 -0.00006 0.00002 -0.00011 -0.00002 0.00017 0.00008 0.00017 0.00008 3.45548 2.66167 1.86924 2.92037 2.91840 2.09769 2.09947 2.92042 2.09741 2.09798 2.94185 2.09673 2.09305 2.92140 2.09830 2.09800 2.87456 2.10335 2.08957 2.91767 2.09619 2.09600 2.69295 2.67676 2.09091 2.09102 2.08911 2.66799 2.65793 2.06898 2.66506 2.06673 2.66099 2.06642 1.93403 1.97306 1.90723 1.90555 1.90826 1.91261 1.85330 1.97729 1.90708 1.90775 1.90756 1.90619 1.85391 1.96843 1.91164 1.91392 1.92501 1.89417 1.84661 1.97623 1.90874 1.90965 1.90512 1.90590 1.85422 1.97534 1.90323 1.89450 1.93810 1.90980 1.83731 1.97140 1.90473 1.90512 1.91191 1.91252 1.85448 2.11201 2.11354 2.05728 1.93765 1.93690 1.94653 1.87783 1.88099 1.88114 2.13509 2.02842 2.11968 2.09826 2.08828 2.09664 2.09571 2.07629 2.11119 2.07681 2.08019 2.12617 2.06925 2.10558 2.10836 -0.02527 3.11582 3.12426 -1.02767 0.99429 -1.02955 1.10170 3.12366 0.99052 3.12178 -1.13945 3.12532 -1.00692 1.01231 0.99653 -3.13571 -1.11648 -1.02808 1.12286 -3.14109 3.14107 -1.01352 1.01081 1.01008 3.13868 -1.12018 -1.01127 1.11733 -3.14153 3.08806 0.92158 -1.07136 0.94458 -1.22191 3.06834 -1.07089 3.04580 1.05287 3.13489 1.00376 -1.01611 1.00426 -1.12687 3.13645 -1.01594 3.13611 1.11625 -1.34375 1.76844 0.80357 -2.36742 2.82429 -0.34671 1.04482 -1.04274 -3.14040 -3.11127 1.08436 -1.01330 -1.08322 3.11241 1.01475 -0.02809 3.11403 -3.14120 0.00092 -3.10967 0.03197 0.00341 -3.13812 3.13812 -0.00455 -0.00397 3.13654 3.14103 -0.00485 -0.00061 3.13669 0.00261 -3.14077 -3.13789 0.00192 3.13906 -0.00075 0.00176 -3.13805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.005833 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.373911e-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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 15 14 11 34 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 12 28 29 30 13 14 31 15 32 15 33 1.8284 1.4084 0.9891 1.5454 1.5444 1.11 1.111 1.5454 1.1099 1.1102 1.5567 1.1096 1.1076 1.5459 1.1104 1.1102 1.5212 1.1131 1.1058 1.544 1.1093 1.1092 1.4251 1.4165 1.1065 1.1065 1.1055 1.4118 1.4066 1.0949 1.4103 1.0937 1.4081 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 11 8 8 8 28 28 29 2 2 9 9 9 14 11 11 15 1 1 12 13 13 14 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 34 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 12 12 28 29 30 29 30 30 9 13 13 14 31 31 15 32 32 12 15 15 14 33 33 110.8215 113.0493 109.2774 109.1772 109.3331 109.5832 106.1893 113.286 109.2685 109.3063 109.2961 109.2158 106.2249 112.7751 109.5213 109.6582 110.3108 108.5348 105.7974 113.2301 109.3617 109.4137 109.1536 109.2006 106.2422 113.2008 109.055 108.5391 111.0322 109.4145 105.2677 112.951 109.1333 109.1561 109.5437 109.5784 106.2563 121.0002 121.0988 117.8813 111.0185 110.9768 111.5268 107.5928 107.7725 107.7812 122.3305 116.2282 121.4413 120.2213 119.6519 120.1267 120.075 118.9692 120.9558 118.9988 119.1879 121.8129 118.5674 120.6347 120.7978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 34 34 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 24 24 25 25 6 6 6 26 26 26 27 27 27 7 7 12 12 7 7 11 11 2 2 9 9 9 9 31 31 11 11 32 32 1 1 12 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 9 13 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 12 11 12 11 12 28 29 30 28 29 30 28 29 30 2 13 2 13 14 31 14 31 15 32 15 32 1 15 1 15 14 33 14 33 13 33 13 -1.4123 178.5519 178.9743 -58.9151 56.9395 -59.0224 63.0882 178.9428 56.7227 178.8333 -65.3121 179.0637 -57.6874 57.9939 57.0917 -179.6595 -63.9781 -58.912 64.3368 -179.9818 179.9717 -58.0713 57.9166 57.8766 179.8336 -64.1785 -57.943 64.014 -179.9981 176.9032 52.7679 -61.4166 54.0943 -70.041 175.7746 -61.3895 174.4751 60.2907 179.6105 57.5078 -58.2259 57.5373 -64.5655 179.7008 -58.2154 179.6819 63.9482 -76.9305 101.4168 46.1188 -135.534 161.8818 -19.771 59.8588 -59.7511 -179.9375 -178.2691 62.1211 -58.0653 -62.0677 178.3225 58.1361 -1.6005 178.4372 -179.9994 0.0382 -178.1932 1.7975 0.2041 -179.8053 179.8164 -0.2479 -0.219 179.7167 179.9716 -0.2741 -0.019 179.7353 0.1529 -179.954 -179.7815 0.1116 179.8452 -0.0477 0.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.59149999999994 AuxInfo=1/0/N:10,8,6,4,3,5,7,15,13,12,9,14,11,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:34ClOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s9;s11;s1s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.873328 0.000000 7.214244 4.662584 0.000000 8.126726 5.664428 1.530179 0.000000 5.897416 3.525172 1.531976 2.527055 0.000000 9.479725 6.900101 2.526188 1.529551 3.887352 0.000000 5.192277 2.856673 2.556068 3.906507 1.532993 5.081672 0.000000 10.508082 8.009863 3.885236 2.525165 5.051760 1.528474 6.396241 0.000000 3.989957 2.397019 3.910269 5.074950 2.548090 6.397539 1.507989 7.599833 0.000000 11.843872 9.279867 5.046223 3.878210 6.367710 2.520041 7.601457 1.520325 8.899831 0.000000 4.510837 1.362595 4.743369 5.803792 3.373727 7.148033 2.510367 8.280234 1.387347 9.607960 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74380 1.22406 0.97423 1.00995 1.08577 0.92257 1.79867 1.78787 1.80267 0.22736 0.22799 0.22752 0.87489 0.74012 0.92054 0.85827 0.62905 0.96632 1.13220 0.85953 0.94416 0.87919 1.04465 1.13209 1.31707 0.22166 0.35277 0.51456 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0.92295 0.90154 0.80936 0.16675 -0.06142 0.20100 0.51884 0.27417 0.51947 0.28215 0.51893 0.27706 0.51903 0.28241 0.52087 0.27340 0.51758 0.25098 0.51907 0.28502 0.51895 0.28435 0.51878 0.25796 0.51660 0.24360 0.51953 0.27843 0.51952 0.27810 0.51560 0.27229 0.51568 0.27271 0.51617 0.26489 0.51684 0.21976 0.51475 0.23041 0.51598 0.23059 0.49195 0.14483 3.0917 0.4736 0.3118 3.1433 -105.0080 -103.0429 -99.8310 -2.6280 2.2977 -1.4742 -2.3807 -0.4156 2.7963 -2.6280 2.2977 -1.4742 8.4983 45.7317 4.5176 33.7259 44.0276 -21.8855 8.1146 18.0768 3.6202 5.7795 -8967.7890 -1174.7738 -322.4049 -348.3673 52.6421 -195.4478 -11.7468 -17.9836 -9.4537 -1710.6430 -1530.4721 -235.7836 -27.5065 2.5798 -75.3865 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 0 207.59149999999994 AuxInfo=1/0/N:10,8,6,4,3,5,7,15,13,12,9,14,11,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:34ClOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s9;s11;s1s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.026056 0.000000 7.539253 4.536723 0.000000 8.536567 5.501432 1.545415 0.000000 6.171602 3.418892 1.544375 2.577266 0.000000 9.922276 6.761143 2.581672 1.545442 3.961289 0.000000 5.347316 2.964167 2.582603 3.967114 1.556719 5.164269 0.000000 11.006049 7.877741 3.964584 2.581285 5.158487 1.545946 6.511562 0.000000 4.123778 2.482162 3.942394 5.146558 2.569690 6.489249 1.521213 7.727492 0.000000 12.382105 9.167155 5.157582 3.959869 6.500804 2.575919 7.740169 1.543983 9.050352 0.000000 4.619609 1.408366 4.690762 5.755408 3.313163 7.125344 2.564770 8.279548 1.425090 9.630441 0.000000 2.795538 3.746085 4.877893 6.022208 3.524195 7.374814 2.558579 8.574212 1.416454 9.910921 2.434165 0.000000 4.108793 2.394646 6.031281 7.010077 4.582132 8.434424 3.868400 9.516303 2.474513 10.913354 1.411845 2.824335 0.000000 1.828404 4.197800 6.164079 7.217024 4.720825 8.633644 3.848077 9.761263 2.447533 11.149851 2.791222 1.406565 2.423031 0.000000 2.799485 3.698965 6.675595 7.670000 5.176607 9.125574 4.382845 10.207548 2.861961 11.627607 2.444967 2.459569 1.410293 1.408144 0.000000 7.516319 5.273516 1.110046 2.180187 2.179997 2.818965 2.801145 4.258277 4.237309 5.286062 5.230262 4.949851 6.551471 6.317976 7.027744 0.000000 8.098602 4.357044 1.110994 2.179592 2.183938 2.799753 2.819856 4.245335 4.219862 5.262378 4.778133 5.336584 6.176214 6.603706 6.982232 1.776007 0.000000 8.239979 5.969089 2.179962 1.109898 2.812771 2.180343 4.255991 2.809479 5.285410 4.250734 6.005173 5.941216 7.154659 7.088110 7.645953 2.528203 3.095201 0.000000 8.751495 5.157052 2.180675 1.110199 2.797978 2.179525 4.256366 2.808853 5.252324 4.245782 5.593495 6.247185 6.787509 7.320652 7.578489 3.095904 2.543055 1.775668 0.000000 6.479980 2.842142 2.182062 2.806673 1.109551 4.245067 2.203084 5.272268 2.790818 6.673149 3.037698 3.911020 4.247912 4.892842 5.054856 3.097085 2.544382 3.139510 2.569109 0.000000 5.740825 4.108275 2.182374 2.810442 1.107599 4.258804 2.178610 5.284966 2.818167 6.692892 3.707652 3.368050 4.777304 4.503466 5.119652 2.538756 3.099728 2.590335 3.119720 1.768332 0.000000 10.347703 6.630765 2.812946 2.181544 4.247124 1.110371 5.283837 2.179287 6.655103 2.798658 7.173441 7.680643 8.527604 8.945540 9.342363 3.150292 2.572841 3.096680 2.535296 4.433093 4.789866 0.000000 9.919960 7.281348 2.812492 2.182099 4.257778 1.110212 5.284007 2.179779 6.682141 2.804670 7.500026 7.434822 8.823985 8.757409 9.398522 2.593720 3.119357 2.538153 3.096546 4.787573 4.464350 1.776257 0.000000 6.136506 2.775036 2.767996 4.228761 2.189452 5.234559 1.113073 6.654875 2.183663 7.769182 2.803460 3.373975 4.172136 4.559891 4.902072 3.053164 2.545761 4.765848 4.451550 2.599313 3.093861 5.117970 5.393724 0.000000 5.267961 4.012070 2.824723 4.252466 2.177310 5.297192 1.105755 6.695353 2.157553 7.835445 3.446745 2.654137 4.620323 4.050677 4.871897 2.589730 3.179289 4.424426 4.786257 3.101220 2.493984 5.495239 5.183201 1.763471 0.000000 11.165268 7.635736 4.247361 2.803906 5.265493 2.178195 6.685563 1.109254 7.791450 2.181786 8.161278 8.726157 9.346610 9.830272 10.131363 4.787161 4.439452 3.125153 2.574028 5.143073 5.447914 2.534679 3.093380 6.793659 7.040356 0.000000 10.777673 8.212523 4.251142 2.809854 5.280179 2.178418 6.690777 1.109155 7.820741 2.182161 8.456066 8.517330 9.624713 9.666713 10.190590 4.443840 4.779218 2.581351 3.134445 5.458116 5.171555 3.093213 2.531380 7.007537 6.804173 1.774682 0.000000 12.419854 9.596155 5.318927 4.285813 6.725890 2.843760 7.863394 2.198549 9.231242 1.106463 9.950994 9.996970 11.256422 11.286306 11.882625 5.213401 5.481433 4.478206 4.813396 7.068261 6.863803 3.160798 2.619730 7.920726 7.802646 3.108508 2.548600 0.000000 12.758190 9.102742 5.314345 4.280555 6.712768 2.842305 7.857309 2.198066 9.204679 1.106524 9.698579 10.174994 11.016522 11.426003 11.829988 5.509237 5.184379 4.813076 4.465275 6.824923 7.074219 2.611541 3.167985 7.729302 8.009095 2.547886 3.108439 1.785711 0.000000 13.165587 9.983081 6.097343 4.779299 7.354772 3.539382 8.670825 2.204242 9.921904 1.105512 10.457859 10.761860 11.697150 11.957924 12.408060 6.273834 6.253667 4.938551 4.933964 7.450853 7.469472 3.815569 3.820658 8.746098 8.799801 2.529577 2.530510 1.786942 1.787089 0.000000 2.916352 4.649128 4.833129 5.979051 3.673663 7.239462 2.766434 8.453162 2.177044 9.732558 3.431819 1.094858 3.919110 2.173252 3.446179 4.668721 5.402876 5.796090 6.385573 4.317051 3.358283 7.629053 7.143613 3.665543 2.421307 8.737842 8.323854 9.702938 10.060959 10.596414 0.000000 4.983632 2.582238 6.729023 7.624481 5.331731 9.030633 4.728647 10.052906 3.453880 11.445771 2.164520 3.917725 1.093670 3.425103 2.184442 7.354489 6.773056 7.835418 7.266517 4.818443 5.605677 9.050798 9.515048 4.881279 5.570255 9.777609 10.215711 11.869842 11.491052 12.196802 5.012555 0.000000 2.934186 4.574445 7.745125 8.690735 6.232702 10.166091 5.476315 11.204526 3.955446 12.645857 3.439897 3.449312 2.180909 2.180698 1.093512 8.106595 8.057457 8.628640 8.555566 6.057206 6.124689 10.395329 10.457009 5.977199 5.944132 11.092256 11.157791 12.919870 12.861410 13.398937 4.346187 2.530067 0.000000 6.483356 0.989142 3.719547 4.742483 2.821705 5.909701 2.464658 7.088351 2.537692 8.319487 1.988028 3.938029 3.237738 4.676337 4.426683 4.476183 3.419875 5.325243 4.458048 2.320228 3.700486 5.716109 6.416327 2.069354 3.526017 6.896315 7.491733 8.726169 8.215835 9.173694 4.673858 3.554919 5.384212 0.000000 1.1138165 0.1423127 0.1309533 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= 187 187 187 187 187 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 43149 LenC2= 7349 LenP2D= 23507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.03D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 184 184 184 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1040.80636249820 -1040.92419502526 -0.117832527058 -1041.17014858141 -0.245953556144 -1041.16436920024 0.005779381167 -1041.17873967174 -0.014370471504 -1041.17957210724 -0.000832435496 -1041.17959405028 -0.000021943042 -1041.17959869580 -0.000004645516 -1041.17968471602 -0.000086020223 -1041.17968494257 -0.000000226551 -1041.17968488988 0.000000052694 -1041.17968498141 -0.000000091532 -1041.17968498359 -0.000000002178 -1041.17968498376 -0.000000000172 -1041.17968498378 -0.000000000021 -1041.17968498375 0.000000000028 -1041.17968498 16 1.037849368878e+03 -4.481445506117e+03 1.383850524058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21637359e+00 1.86331822e-01 1.22690862e-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 17 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 1 1 1 1 1 1 1 -0.023164516 -0.042272318 -0.001415652 -0.003152125 0.032683434 -0.005844658 -0.005793534 0.000287470 -0.008591938 0.000778123 0.001859062 0.010461023 0.000942310 0.001490516 0.002833710 -0.002145573 -0.001524386 -0.010426855 -0.002147479 -0.006865750 0.007569951 0.001812045 0.000072647 0.005292005 0.025760922 -0.008242186 0.015322499 0.006088601 -0.000507769 -0.003030080 -0.015032743 -0.008248475 -0.007891161 -0.006572809 -0.010939463 -0.001606418 -0.008583447 0.009134397 -0.004116626 0.014845377 0.024892779 0.000667318 -0.009939254 0.002920663 -0.004120825 0.000473826 -0.005164306 0.005873931 0.002176608 0.006611010 0.004872380 -0.001082463 -0.006340412 -0.004183100 -0.000612150 0.005037326 -0.005936078 0.000806513 0.004844661 -0.007528364 -0.002359384 -0.005023912 -0.003087486 0.001217267 0.006463813 0.004344172 0.001128678 -0.005264649 0.005797150 0.003087024 0.008471607 0.003008563 0.001429731 -0.004439106 0.002788307 -0.002101811 0.005090867 -0.005821719 -0.002739662 -0.005995892 -0.004640919 0.001504896 -0.004865585 0.005150952 0.002119036 0.005736439 0.004114577 0.007525112 -0.000718857 -0.003210041 0.002440083 -0.003850075 0.002561941 -0.000677198 0.005156063 -0.001517375 -0.004742524 -0.001644635 -0.001761056 0.016710520 0.001155023 0.004071875 0.042272318 0.008802946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.19473212904 -1041.19474545414 -0.000013325100 -1041.19474498487 0.000000469265 -1041.19474559797 -0.000000613096 -1041.19474560398 -0.000000006012 -1041.19474560760 -0.000000003618 -1041.19474560779 -0.000000000192 -1041.19474560778 0.000000000011 -1041.19474560779 -0.000000000009 -1041.19474561 9 1.036783118349e+03 -4.442767004179e+03 1.365169572776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 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 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 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C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22403 0.97453 1.01043 1.08638 0.92919 1.79610 1.78876 1.80276 0.22797 0.22850 0.22780 0.83708 0.74410 0.91815 0.84399 0.70674 0.98437 1.13230 0.85944 0.94780 0.90036 1.06512 1.12758 1.26282 0.27184 0.37593 0.47371 1.17431 0.81422 0.72344 0.61925 0.85772 0.91361 0.88113 0.04235 0.19340 0.13868 1.17431 0.81422 0.72365 0.62045 0.85944 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0.27186 0.51302 0.26114 0.51347 0.29903 0.51345 0.29709 0.51193 0.28334 0.51331 0.24591 0.51407 0.29027 0.51409 0.28940 0.51089 0.27902 0.51089 0.27941 0.51126 0.27167 0.51229 0.22795 0.51031 0.23556 0.51156 0.23222 0.48365 0.15605 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 Cl 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 H H H H H H H -0.074687 -0.416909 -0.358110 -0.373965 -0.398029 -0.352711 -0.617778 -0.355946 0.421223 -0.695154 0.077070 -0.382228 -0.339714 -0.116371 -0.209788 0.198375 0.186978 0.195232 0.191140 0.213614 0.225840 0.187502 0.189459 0.204736 0.240785 0.195658 0.196510 0.210096 0.209703 0.217067 0.259757 0.254128 0.256221 0.360293 0.00000 1.28205195e+00 2.64198259e-01 3.11178229e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2587 0.6715 0.7909 3.4198 -107.0219 -103.0983 -99.7569 -4.8873 2.6359 -0.4517 -3.7295 0.1941 3.5355 -4.8873 2.6359 -0.4517 52.3761 45.9247 1.8457 36.8332 53.5933 -26.3226 12.1164 17.5192 6.9597 6.2487 -9547.7601 -1101.2508 -347.6731 -467.5806 105.2155 -263.9206 34.0245 12.1262 27.2553 -1798.8544 -1621.7397 -225.8912 -21.3887 9.4192 -97.1923 0 -1041.1947456 3.949E-9 2.396E-5 -2.7728274,0.1442936,2.6285338,-3.6335895,1.9597533,-0.3358033 C01 [X(C13H19Cl1O1)] 1.282052 0.2641983 0.3111782 @ -0.000033585 -0.000053801 0.000005485 0.000031018 0.000070328 -0.000012981 -0.000003652 -0.000004821 -0.000011125 0.000002031 -0.000000374 0.000011853 0.000033132 0.000003528 -0.000026753 -0.000004368 -0.000002859 -0.000010369 -0.000046696 -0.000001018 0.000028266 0.000005046 0.000000605 0.000005404 0.000035252 0.000068422 -0.000009346 -0.000007236 -0.000002404 -0.000009634 -0.000036083 -0.000119024 0.000030016 -0.000028496 -0.000041616 -0.000019642 0.000001679 0.000000561 0.000001152 0.000081528 0.000090238 0.000004651 -0.000029571 -0.000006913 0.000001075 0.000005353 0.000004938 -0.000000513 -0.000000773 -0.000002892 0.000000191 -0.000001309 0.000003731 -0.000003490 -0.000001024 -0.000001098 -0.000001607 -0.000013439 0.000001038 0.000011043 -0.000007636 0.000001272 0.000010512 0.000000416 -0.000002943 -0.000000581 0.000002064 0.000004347 -0.000003813 0.000013338 -0.000013381 -0.000015833 0.000002567 0.000005152 0.000007551 -0.000001220 -0.000002787 -0.000003451 -0.000000780 0.000003012 -0.000002358 0.000001676 0.000002569 -0.000006251 -0.000000767 -0.000002728 -0.000004268 -0.000003093 0.000000896 -0.000002048 -0.000002249 0.000006839 0.000007378 0.000008234 0.000003113 0.000007507 0.000005656 -0.000002408 0.000008149 -0.000007013 -0.000009524 0.000003831 207.59149999999994 AuxInfo=1/0/N:10,8,6,4,3,5,7,15,13,12,9,14,11,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:34ClOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s9;s11;s1s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000029359 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H19ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.59149999999994 0 1 AuxInfo=1/0/N:10,8,6,4,3,5,7,15,13,12,9,14,11,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:34ClOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s9;s11;s1s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8517.inp" -scrdir="/scratch/" chk=000029359-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 000029359 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 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 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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| 0.000181 0.000043 0.088246 0.029276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.236490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.6195260125 196 448 196 61 61 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 34 34 34 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 0 207.59149999999994 AuxInfo=1/0/N:10,8,6,4,3,5,7,15,13,12,9,14,11,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:34ClOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s9;s11;s1s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.026057 0.000000 7.539254 4.536723 0.000000 8.536568 5.501433 1.545415 0.000000 6.171603 3.418893 1.544375 2.577266 0.000000 9.922276 6.761144 2.581672 1.545442 3.961290 0.000000 5.347317 2.964167 2.582603 3.967114 1.556718 5.164269 0.000000 11.006049 7.877741 3.964583 2.581284 5.158487 1.545946 6.511562 0.000000 4.123778 2.482162 3.942395 5.146559 2.569691 6.489250 1.521213 7.727492 0.000000 12.382105 9.167156 5.157581 3.959869 6.500804 2.575919 7.740168 1.543983 9.050353 0.000000 4.619609 1.408367 4.690762 5.755408 3.313164 7.125345 2.564770 8.279548 1.425090 9.630441 0.000000 2.795538 3.746086 4.877894 6.022209 3.524195 7.374815 2.558580 8.574212 1.416454 9.910921 2.434165 0.000000 4.108794 2.394647 6.031282 7.010078 4.582133 8.434425 3.868400 9.516304 2.474513 10.913355 1.411845 2.824336 0.000000 1.828404 4.197801 6.164080 7.217025 4.720825 8.633645 3.848078 9.761263 2.447533 11.149851 2.791222 1.406565 2.423031 0.000000 2.799485 3.698966 6.675595 7.670000 5.176608 9.125575 4.382846 10.207548 2.861961 11.627607 2.444967 2.459569 1.410294 1.408143 0.000000 7.516319 5.273516 1.110046 2.180187 2.179997 2.818966 2.801145 4.258277 4.237309 5.286062 5.230262 4.949851 6.551471 6.317976 7.027744 0.000000 8.098602 4.357044 1.110993 2.179592 2.183938 2.799753 2.819856 4.245335 4.219862 5.262378 4.778133 5.336584 6.176214 6.603706 6.982232 1.776007 0.000000 8.239978 5.969089 2.179962 1.109899 2.812771 2.180344 4.255990 2.809479 5.285411 4.250735 6.005173 5.941216 7.154659 7.088110 7.645952 2.528203 3.095201 0.000000 8.751495 5.157052 2.180675 1.110199 2.797978 2.179526 4.256365 2.808853 5.252324 4.245782 5.593495 6.247185 6.787509 7.320652 7.578489 3.095904 2.543055 1.775668 0.000000 6.479980 2.842142 2.182062 2.806673 1.109551 4.245068 2.203084 5.272267 2.790818 6.673148 3.037698 3.911021 4.247913 4.892843 5.054856 3.097085 2.544382 3.139510 2.569109 0.000000 5.740825 4.108275 2.182375 2.810443 1.107600 4.258805 2.178610 5.284966 2.818168 6.692892 3.707652 3.368050 4.777304 4.503466 5.119652 2.538757 3.099729 2.590334 3.119720 1.768333 0.000000 10.347703 6.630765 2.812946 2.181544 4.247124 1.110371 5.283836 2.179288 6.655103 2.798659 7.173441 7.680644 8.527604 8.945540 9.342363 3.150292 2.572841 3.096681 2.535297 4.433093 4.789867 0.000000 9.919960 7.281348 2.812492 2.182099 4.257778 1.110211 5.284007 2.179779 6.682142 2.804669 7.500026 7.434822 8.823985 8.757410 9.398522 2.593720 3.119357 2.538154 3.096546 4.787573 4.464351 1.776256 0.000000 6.136507 2.775036 2.767996 4.228761 2.189452 5.234560 1.113073 6.654875 2.183664 7.769182 2.803461 3.373976 4.172136 4.559891 4.902073 3.053164 2.545761 4.765848 4.451550 2.599314 3.093862 5.117970 5.393724 0.000000 5.267962 4.012071 2.824723 4.252466 2.177310 5.297192 1.105755 6.695352 2.157553 7.835444 3.446745 2.654137 4.620323 4.050678 4.871897 2.589730 3.179288 4.424426 4.786256 3.101220 2.493984 5.495239 5.183201 1.763471 0.000000 11.165269 7.635736 4.247361 2.803906 5.265493 2.178195 6.685563 1.109253 7.791450 2.181786 8.161278 8.726157 9.346610 9.830272 10.131363 4.787161 4.439452 3.125153 2.574029 5.143073 5.447914 2.534680 3.093380 6.793659 7.040356 0.000000 10.777673 8.212522 4.251141 2.809853 5.280178 2.178418 6.690776 1.109155 7.820742 2.182161 8.456065 8.517330 9.624713 9.666712 10.190590 4.443840 4.779218 2.581351 3.134444 5.458115 5.171555 3.093213 2.531380 7.007537 6.804173 1.774681 0.000000 12.419854 9.596155 5.318926 4.285812 6.725889 2.843759 7.863393 2.198549 9.231242 1.106463 9.950994 9.996970 11.256422 11.286305 11.882625 5.213401 5.481433 4.478207 4.813396 7.068261 6.863803 3.160797 2.619729 7.920726 7.802645 3.108508 2.548600 0.000000 12.758191 9.102742 5.314344 4.280555 6.712767 2.842304 7.857308 2.198067 9.204679 1.106524 9.698579 10.174994 11.016522 11.426003 11.829987 5.509237 5.184379 4.813076 4.465275 6.824923 7.074219 2.611541 3.167984 7.729302 8.009095 2.547886 3.108440 1.785711 0.000000 13.165588 9.983082 6.097343 4.779299 7.354773 3.539382 8.670825 2.204242 9.921904 1.105513 10.457860 10.761860 11.697151 11.957924 12.408060 6.273834 6.253668 4.938551 4.933964 7.450853 7.469473 3.815569 3.820659 8.746099 8.799801 2.529577 2.530511 1.786942 1.787090 0.000000 2.916352 4.649127 4.833129 5.979051 3.673662 7.239462 2.766434 8.453162 2.177044 9.732557 3.431818 1.094857 3.919110 2.173252 3.446179 4.668721 5.402875 5.796090 6.385572 4.317051 3.358282 7.629053 7.143613 3.665542 2.421307 8.737842 8.323853 9.702938 10.060959 10.596414 0.000000 4.983632 2.582238 6.729023 7.624481 5.331731 9.030634 4.728646 10.052905 3.453879 11.445771 2.164520 3.917726 1.093670 3.425103 2.184442 7.354488 6.773055 7.835418 7.266516 4.818443 5.605677 9.050797 9.515047 4.881279 5.570255 9.777609 10.215710 11.869842 11.491052 12.196802 5.012555 0.000000 2.934186 4.574444 7.745126 8.690735 6.232703 10.166092 5.476315 11.204526 3.955446 12.645857 3.439896 3.449312 2.180909 2.180698 1.093512 8.106595 8.057456 8.628639 8.555566 6.057206 6.124688 10.395328 10.457009 5.977199 5.944132 11.092256 11.157790 12.919870 12.861410 13.398937 4.346187 2.530067 0.000000 6.483356 0.989142 3.719548 4.742484 2.821706 5.909702 2.464658 7.088352 2.537692 8.319488 1.988028 3.938030 3.237738 4.676337 4.426683 4.476184 3.419875 5.325244 4.458049 2.320229 3.700487 5.716109 6.416327 2.069354 3.526017 6.896316 7.491733 8.726169 8.215835 9.173695 4.673858 3.554918 5.384212 0.000000 C13H19ClO 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 0 207.59149999999994 AuxInfo=1/0/N:10,8,6,4,3,5,7,15,13,12,9,14,11,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:34ClOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s9;s11;s1s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1138163 0.1423127 0.1309533 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= 8778 NPrTT= 43149 LenC2= 7349 LenP2D= 23507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.03D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 184 184 184 184 184 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1040.85515716861 -1040.95627417420 -0.101117005589 -1041.18463219470 -0.228358020496 -1041.17875252001 0.005879674689 -1041.19346073077 -0.014708210760 -1041.19452787920 -0.001067148427 -1041.19455984895 -0.000031969758 -1041.19456861576 -0.000008766810 -1041.19472860193 -0.000159986163 -1041.19472853748 0.000000064449 -1041.19472871821 -0.000000180729 -1041.19472883448 -0.000000116270 -1041.19472883811 -0.000000003631 -1041.19472883826 -0.000000000153 -1041.19472883827 -0.000000000011 -1041.19472883825 0.000000000019 -1041.19472884 16 1.036783211924e+03 -4.442767044862e+03 1.365169578087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203102. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 2.54D+02 7.83D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 6.82D+01 1.66D+00. 102 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 3.01D-01 1.09D-01. 101 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 2.17D-04 2.05D-03. 53 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 3.00D-08 1.34D-05. 4 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 1.50D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 6.56D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 466 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.684 15.116 150.138 16.862 -7.700 105.535 292.942 40.264 298.657 42.535 -23.472 178.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1671.600S Wed May 3 07:02:06 2017 -100.69701 -18.79814 -9.97305 -9.96076 -9.92828 -9.91981 -9.91979 -9.91907 -9.91405 -9.90646 -9.89976 -9.89408 -9.89133 -9.89096 -9.88190 -9.17603 -7.00176 -6.98800 -6.98783 -0.97621 -0.80646 -0.76231 -0.74032 -0.72025 -0.69428 -0.66851 -0.65600 -0.61648 -0.57143 -0.55500 -0.54092 -0.52656 -0.51592 -0.49672 -0.45417 -0.43178 -0.42351 -0.40739 -0.40457 -0.39330 -0.38756 -0.37477 -0.37178 -0.36131 -0.34921 -0.34681 -0.33528 -0.33341 -0.32357 -0.32255 -0.30795 -0.30302 -0.30082 -0.28765 -0.28547 -0.27791 -0.27442 -0.26406 -0.26296 -0.23252 -0.19662 -0.04822 -0.03440 -0.01086 0.01735 0.07641 0.08379 0.08930 0.09575 0.10047 0.10433 0.11317 0.12545 0.13530 0.13936 0.14461 0.14879 0.15087 0.15597 0.15956 0.16347 0.17081 0.17684 0.17838 0.18549 0.19414 0.19711 0.20126 0.20805 0.21279 0.23096 0.23335 0.23611 0.24691 0.25338 0.26923 0.27342 0.27758 0.28530 0.29785 0.30156 0.30673 0.31519 0.32465 0.33487 0.33813 0.34420 0.35318 0.35616 0.36120 0.36646 0.36943 0.38734 0.38997 0.40104 0.40200 0.40700 0.41757 0.42534 0.43900 0.46066 0.46293 0.47900 0.48634 0.49675 0.50175 0.51229 0.51710 0.52952 0.53494 0.55929 0.58522 0.61667 0.61989 0.64921 0.67677 0.69718 0.70257 0.71894 0.75505 0.76152 0.79177 0.80749 0.84233 0.87623 0.89594 0.90651 0.92053 0.93638 0.94627 0.97395 0.98119 0.98747 0.99329 1.01120 1.01504 1.04060 1.06138 1.06653 1.08209 1.08696 1.09940 1.12040 1.14128 1.15532 1.15797 1.16540 1.17887 1.18646 1.23092 1.26978 1.29801 1.32358 1.39232 1.42481 1.51407 1.71883 5.88152 5.91237 5.91616 8.81715 22.30217 22.48702 22.51375 22.56456 22.57489 22.60669 22.63463 22.64885 22.66193 22.67123 22.68061 22.68540 22.77282 41.51786 217.71952 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 Cl 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 H H H H H H H -0.074696 -0.416937 -0.358140 -0.373918 -0.397987 -0.352718 -0.617894 -0.355895 0.421255 -0.695167 0.077221 -0.382230 -0.339767 -0.116378 -0.209810 0.198376 0.186976 0.195218 0.191129 0.213593 0.225847 0.187491 0.189457 0.204747 0.240776 0.195642 0.196494 0.210099 0.209701 0.217070 0.259783 0.254145 0.256228 0.360287 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 Cl O C C C C C C C C C C C C C -0.074696 -0.056649 0.027212 0.012429 0.041453 0.024230 -0.172371 0.036241 0.421255 -0.058297 0.077221 -0.122447 -0.085621 -0.116378 0.046418 0.00000 1.29652959e+00 1.47413828e-01 3.28739485e-01 2.05684344e+02 1.51158966e+01 1.50138487e+02 1.68623205e+01 -7.69960936e+00 1.05535274e+02 -6.3553 -4.0943 -0.0015 0.0001 0.0019 9.5899 18.7631 37.2408 52.5687 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 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 18.4794 36.9103 51.6548 66.8933 93.6752 105.2623 122.6177 131.7923 150.9320 179.1838 202.3057 224.0537 237.2837 294.9130 305.2432 314.5758 350.1229 357.8603 398.2821 434.1645 463.9461 475.7905 550.9706 606.8388 627.6661 724.4335 725.8151 732.1740 747.9927 766.6859 818.4492 824.2616 866.2421 882.5527 890.3263 907.0366 942.5086 987.7229 991.5789 1026.6778 1038.3066 1059.3074 1072.1344 1078.6447 1079.2278 1112.8503 1117.2966 1148.5009 1181.0428 1189.6799 1221.3550 1227.1288 1248.4871 1266.7330 1272.9415 1282.1241 1289.5623 1293.3585 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