Gaussian 09 GINC-KIMIK2077 CBGUSER 000266525 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 375.1208999999997 0 1 AuxInfo=1/0/N:21,25,24,23,22,17,12,15,16,9,10,11,18,14,8,20,19,13,26,1,2,7,6,4,5,3/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,25.1/rA:46ClClOOO1NN2C3CCC3C3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s3s11;s13;s1s9;s2s10;s12s14;s7s14;s7;s19;s3;s19;s20;s22;s23s24;s4s5s20;s9;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s23;s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22297.inp" -scrdir="/scratch/" chk=000266525.chk nprocshared=4 mem=3GB #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 000266525 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 35 35 16 16 16 14 14 12 12 12 12 12 12 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 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 15 16 13 21 26 46 26 8 9 10 18 19 11 12 15 27 28 16 29 30 13 31 17 32 14 17 18 33 34 35 36 37 38 20 22 23 26 39 40 41 24 42 25 43 25 44 45 1.7916 1.7912 1.3935 1.4527 1.3801 0.9948 1.2162 1.3937 1.4808 1.4806 1.3007 1.4127 1.4177 1.4237 1.5294 1.1179 1.1187 1.5297 1.1184 1.1181 1.3914 1.0852 1.3865 1.0854 1.4125 1.4103 1.4625 1.1064 1.1085 1.1064 1.1088 1.0964 1.109 1.4155 1.4181 1.4124 1.4663 1.0925 1.096 1.0991 1.3863 1.0903 1.3869 1.0941 1.4076 1.0914 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 13 26 8 8 9 18 6 6 11 6 6 6 15 15 27 6 6 6 16 16 29 8 8 13 8 8 17 3 3 11 13 13 17 1 1 1 9 9 33 2 2 2 10 10 35 12 12 14 7 7 14 7 7 20 19 19 23 3 3 3 39 39 40 19 19 24 20 20 25 22 22 25 23 23 24 4 4 5 3 4 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 46 9 10 10 19 11 12 12 15 27 28 27 28 28 16 29 30 29 30 30 13 31 31 17 32 32 11 14 14 17 18 18 9 33 34 33 34 34 10 35 36 35 36 36 14 37 37 14 38 38 20 22 22 23 26 26 39 40 41 40 41 41 24 42 42 25 43 43 25 44 44 24 45 45 5 20 20 114.5472 112.0842 121.7007 121.7743 116.5189 125.1778 120.5417 120.7729 118.6839 111.8865 109.5071 109.7046 110.6584 109.495 105.3832 112.0038 109.6512 109.4233 109.4811 110.6832 105.3839 119.2365 122.284 118.4683 120.4709 120.5647 118.9635 116.363 120.583 122.8979 116.8992 120.7042 122.3802 110.0012 107.2566 107.3526 111.3851 112.2025 108.4369 110.0287 107.2397 107.3672 111.402 112.2067 108.3888 121.7847 119.6852 118.5292 120.1719 124.9271 114.8917 123.6105 116.7812 119.1785 119.4425 121.5909 118.9662 109.3416 102.1079 111.0279 111.5365 111.4833 110.9738 120.2442 118.8906 120.8587 120.7286 118.7139 120.5571 120.6215 119.9387 119.4393 119.7362 120.4316 119.8319 118.0139 111.6413 130.3156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 21 21 13 13 13 46 46 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 19 19 18 18 6 6 12 12 6 6 11 11 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 31 31 8 8 32 32 3 3 11 11 13 13 18 18 13 13 17 17 7 7 22 22 7 7 20 20 19 19 26 26 19 19 23 23 19 19 42 42 20 20 43 43 22 22 44 44 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 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 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 13 13 21 21 21 26 26 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 18 18 19 19 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 25 11 14 39 40 41 5 20 11 12 11 12 15 27 28 15 27 28 16 29 30 16 29 30 14 38 20 22 13 31 13 31 17 32 17 32 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 3 14 3 14 14 37 14 37 17 18 17 18 12 37 12 37 7 38 7 38 23 26 23 26 24 42 24 42 25 43 25 43 4 5 4 5 25 44 25 44 24 45 24 45 23 45 23 45 104.0641 -80.3486 -67.22 174.5375 56.1995 1.1581 179.3924 1.7395 -178.7124 -179.1899 0.3582 -83.8446 153.0853 37.8836 97.0385 -26.0317 -141.2334 -83.072 38.6799 153.8056 96.0443 -142.2038 -27.0781 -178.9498 2.2183 65.3414 -122.2619 -179.0736 -0.3082 1.369 -179.8656 179.162 -1.196 -1.2817 178.3603 -78.8697 162.342 40.5612 43.5458 -75.2424 162.9768 159.2817 40.4934 -81.2874 -79.7303 161.4741 39.7403 158.4203 39.6247 -82.1091 42.6775 -76.1181 162.1481 175.3866 -0.0888 -3.4261 -178.9015 -0.1126 -179.7554 -179.7602 0.5969 -176.5583 2.003 -1.2678 177.2934 1.3606 -178.9925 -177.1746 2.4723 174.7263 -6.3295 -6.7931 172.1512 169.6586 -10.5509 -2.5661 177.2244 -171.5099 7.5725 1.2395 -179.6781 2.3513 -177.871 -177.4446 2.333 153.3517 -28.6928 -26.8569 151.0986 0.3571 -179.9198 -178.7071 1.0161 -0.7588 179.4489 179.4676 -0.3247 -0.6096 179.1841 179.6659 -0.5405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 276 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 46 46 46 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= 20910 NPrTT= 104800 LenC2= 16179 LenP2D= 48881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.15D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00362 0.00382 0.00716 0.00925 0.00999 0.01033 0.01326 0.01659 0.01698 0.01772 0.01789 0.01821 0.01868 0.01937 0.01950 0.01964 0.02004 0.02028 0.02038 0.02042 0.02084 0.02103 0.02119 0.02125 0.02144 0.02174 0.02269 0.02416 0.02593 0.03456 0.04227 0.04420 0.05110 0.05376 0.05417 0.05464 0.05640 0.05709 0.05837 0.06063 0.09635 0.09691 0.10110 0.10696 0.13130 0.13261 0.15000 0.15715 0.15868 0.15995 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16018 0.16051 0.16104 0.16287 0.16469 0.19478 0.21681 0.21966 0.22119 0.22211 0.22318 0.22398 0.22648 0.22937 0.23137 0.23615 0.24350 0.24607 0.24740 0.24878 0.24998 0.25030 0.25070 0.25372 0.25817 0.26802 0.27475 0.29474 0.29528 0.30754 0.31694 0.31740 0.31948 0.32013 0.32708 0.32777 0.32860 0.32963 0.32985 0.33767 0.34083 0.34153 0.34356 0.34458 0.34600 0.34655 0.34754 0.34774 0.35071 0.35324 0.35447 0.35925 0.36664 0.37901 0.38627 0.40230 0.40541 0.40866 0.42165 0.42637 0.43465 0.44136 0.44840 0.45806 0.46445 0.46571 0.47173 0.47189 0.47744 0.48388 0.48863 0.62697 0.72101 0.92708 RFO step: Lambda=-1.75286338D-07. 1 2 3 0.00159348 0.00000139 0.00000000 0.00000107 0.00000002 0.00000002 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.58112 3.57991 2.67673 2.80550 2.66931 1.87963 2.38080 2.65021 2.78054 2.78143 2.47383 2.64927 2.70210 2.71593 2.90125 2.08325 2.09539 2.90188 2.09511 2.08312 2.65483 2.06468 2.64310 2.06540 2.69609 2.68861 2.76330 2.08096 2.07710 2.08109 2.07714 2.06968 2.08420 2.72745 2.69980 2.69696 2.79853 2.09352 2.08020 2.08750 2.65193 2.06830 2.65112 2.06552 2.68234 2.07099 2.06840 2.00034 1.87996 2.11479 2.11529 2.05299 2.20406 2.11790 2.11943 2.04584 2.00054 1.89444 1.91817 1.91259 1.88361 1.84854 2.00124 1.91946 1.89370 1.88331 1.91319 1.84679 2.11341 2.13483 2.03492 2.10948 2.10827 2.06538 2.04734 2.11040 2.12502 2.03936 2.11826 2.12513 1.93344 1.83573 1.83312 1.94479 1.97191 1.93689 1.93437 1.83552 1.83356 1.94433 1.97122 1.93699 2.13267 2.10136 2.04897 2.12571 2.12838 2.02840 2.18767 2.03046 2.05903 2.08097 2.13572 2.06629 1.92001 1.83680 1.94602 1.91729 1.91806 1.92424 2.12338 2.04967 2.11013 2.12329 2.05787 2.10200 2.09926 2.08665 2.09718 2.07957 2.09941 2.10416 2.08189 1.95854 2.24272 1.78498 -1.38733 -1.12681 3.09197 1.00577 -0.01687 3.11632 0.02388 -3.12007 -3.13431 0.00493 -1.39693 2.74190 0.72770 1.76069 -0.38366 -2.39787 -1.37365 0.75208 2.76448 1.75191 -2.40554 -0.39315 -3.12045 0.06265 1.16501 -2.09722 -3.11966 0.01376 0.02419 -3.12557 3.11999 -0.01001 -0.02387 3.12932 -1.18705 3.05884 0.86421 0.94749 -1.08981 2.99875 2.95276 0.91546 -1.27917 -1.18972 3.05613 0.86228 2.94816 0.91082 -1.28303 0.94482 -1.09252 2.99681 3.11193 0.00132 -0.02195 -3.13255 -0.00207 -3.12211 3.12821 0.00817 -3.13643 -0.02589 -0.02693 3.08361 0.02734 -3.13519 -3.08308 0.03758 3.04696 -0.13389 -0.12721 2.97512 3.01324 -0.10573 -0.00592 -3.12489 -3.05873 0.07824 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-0.00055 -0.00033 0.00024 0.00015 0.00012 0.00088 0.00086 -0.00020 -0.00048 -0.00035 -0.00063 0.00057 0.00024 0.00028 0.00071 0.00038 0.00042 -0.00114 -0.00103 -0.00107 -0.00128 -0.00117 -0.00121 0.00041 -0.00001 -0.00139 -0.00106 -0.00014 -0.00035 0.00013 -0.00008 0.00031 0.00005 0.00004 -0.00022 -0.00053 -0.00048 -0.00035 -0.00017 -0.00012 0.00001 -0.00012 -0.00007 0.00006 0.00017 0.00019 0.00022 0.00022 0.00024 0.00028 0.00017 0.00019 0.00023 0.00000 -0.00022 0.00020 -0.00002 -0.00013 -0.00010 0.00013 0.00016 -0.00010 -0.00021 0.00014 0.00003 0.00004 0.00001 0.00015 0.00012 0.00005 0.00045 -0.00006 0.00034 0.00027 0.00114 -0.00004 0.00083 -0.00020 -0.00029 0.00013 0.00004 -0.00004 0.00009 -0.00087 -0.00074 0.00271 0.00268 0.00357 0.00354 -0.00016 -0.00005 -0.00006 0.00005 0.00002 0.00002 -0.00011 -0.00011 0.00008 0.00007 -0.00003 -0.00004 0.00008 0.00006 0.00008 0.00003 0.00015 -0.00001 0.00006 0.00000 -0.00001 0.00003 0.00007 0.00005 0.00000 0.00005 0.00016 -0.00001 -0.00004 0.00014 0.00000 -0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00009 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00005 0.00006 0.00008 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00015 -0.00016 -0.00015 0.00002 0.00013 -0.00032 -0.00010 0.00012 -0.00002 0.00006 0.00016 -0.00029 0.00013 -0.00008 0.00002 0.00005 -0.00013 0.00003 0.00016 -0.00012 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00004 -0.00004 0.00014 -0.00017 0.00004 -0.00001 -0.00008 0.00009 0.00009 -0.00009 0.00012 -0.00003 -0.00003 -0.00006 -0.00003 -0.00003 0.00003 -0.00001 0.00007 -0.00005 -0.00001 0.00005 -0.00004 0.00003 0.00003 -0.00003 0.00033 -0.00032 0.00002 -0.00010 0.00009 0.00000 0.00007 0.00007 -0.00017 0.00002 -0.00002 0.00004 0.00005 -0.00006 0.00001 0.00007 -0.00003 -0.00003 -0.00006 0.00001 0.00006 0.00002 -0.00005 0.00003 -0.00013 0.00001 0.00012 -0.00027 -0.00011 0.00028 0.00019 0.00019 0.00085 0.00067 -0.00020 -0.00053 -0.00024 -0.00058 0.00056 0.00023 0.00028 0.00060 0.00028 0.00032 -0.00131 -0.00116 -0.00121 -0.00135 -0.00120 -0.00125 0.00094 -0.00001 -0.00098 -0.00064 -0.00016 -0.00037 0.00015 -0.00005 0.00033 0.00006 0.00001 -0.00026 -0.00039 -0.00032 -0.00020 -0.00004 0.00003 0.00015 0.00000 0.00007 0.00019 0.00026 0.00032 0.00033 0.00027 0.00033 0.00035 0.00024 0.00029 0.00031 -0.00005 -0.00021 0.00014 -0.00001 -0.00012 -0.00009 0.00014 0.00017 -0.00007 -0.00017 0.00009 0.00000 0.00007 0.00004 0.00017 0.00014 -0.00009 0.00082 -0.00019 0.00071 0.00027 0.00106 -0.00005 0.00074 -0.00019 -0.00024 0.00014 0.00009 -0.00004 0.00009 -0.00080 -0.00067 0.00211 0.00191 0.00290 0.00269 -0.00015 -0.00004 -0.00010 0.00001 0.00003 0.00003 -0.00010 -0.00010 0.00006 0.00006 -0.00005 -0.00005 3.58121 3.57997 2.67681 2.80554 2.66946 1.87963 2.38086 2.65021 2.78053 2.78146 2.47390 2.64932 2.70210 2.71597 2.90142 2.08323 2.09535 2.90202 2.09510 2.08307 2.65485 2.06469 2.64312 2.06539 2.69600 2.68865 2.76328 2.08093 2.07709 2.08107 2.07711 2.06967 2.08422 2.72750 2.69986 2.69704 2.79852 2.09352 2.08021 2.08753 2.65193 2.06830 2.65113 2.06550 2.68235 2.07099 2.06841 2.00019 1.87980 2.11464 2.11531 2.05312 2.20374 2.11781 2.11955 2.04583 2.00060 1.89460 1.91788 1.91271 1.88353 1.84856 2.00129 1.91932 1.89373 1.88348 1.91307 1.84680 2.11341 2.13480 2.03495 2.10948 2.10830 2.06535 2.04748 2.11023 2.12506 2.03936 2.11818 2.12522 1.93353 1.83565 1.83323 1.94476 1.97188 1.93683 1.93434 1.83550 1.83359 1.94432 1.97129 1.93694 2.13266 2.10140 2.04893 2.12575 2.12841 2.02836 2.18800 2.03014 2.05906 2.08086 2.13581 2.06628 1.92008 1.83687 1.94585 1.91731 1.91804 1.92428 2.12343 2.04960 2.11014 2.12336 2.05783 2.10197 2.09920 2.08665 2.09723 2.07960 2.09935 2.10419 2.08176 1.95855 2.24284 1.78471 -1.38744 -1.12653 3.09216 1.00596 -0.01602 3.11699 0.02368 -3.12060 -3.13455 0.00435 -1.39636 2.74214 0.72799 1.76129 -0.38339 -2.39754 -1.37496 0.75092 2.76327 1.75056 -2.40675 -0.39440 -3.11951 0.06264 1.16404 -2.09786 -3.11983 0.01339 0.02434 -3.12562 3.12032 -0.00995 -0.02386 3.12906 -1.18744 3.05852 0.86401 0.94745 -1.08978 2.99890 2.95276 0.91553 -1.27898 -1.18946 3.05645 0.86261 2.94844 0.91115 -1.28268 0.94506 -1.09223 2.99712 3.11187 0.00111 -0.02181 -3.13257 -0.00219 -3.12220 3.12835 0.00834 -3.13651 -0.02606 -0.02684 3.08361 0.02741 -3.13515 -3.08291 0.03772 3.04688 -0.13307 -0.12740 2.97584 3.01351 -0.10467 -0.00597 -3.12415 -3.05892 0.07800 -0.02838 3.10854 0.03362 -3.11510 -3.13045 0.00401 2.87666 -0.27449 -0.24171 2.89032 0.03595 -3.12051 -3.10081 0.02591 -0.02674 3.12470 3.12216 -0.00959 -0.00803 3.12369 -3.13466 -0.00294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000019 0.007100 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.042755e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 15 16 13 21 26 46 26 8 9 10 18 19 11 12 15 27 28 16 29 30 13 31 17 32 14 17 18 33 34 35 36 37 38 20 22 23 26 39 40 41 24 42 25 43 25 44 45 1.895 1.8944 1.4165 1.4846 1.4125 0.9947 1.2599 1.4024 1.4714 1.4719 1.3091 1.4019 1.4299 1.4372 1.5353 1.1024 1.1088 1.5356 1.1087 1.1023 1.4049 1.0926 1.3987 1.093 1.4267 1.4227 1.4623 1.1012 1.0992 1.1013 1.0992 1.0952 1.1029 1.4433 1.4287 1.4272 1.4809 1.1078 1.1008 1.1047 1.4033 1.0945 1.4029 1.093 1.4194 1.0959 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 13 26 8 8 9 18 6 6 11 6 6 6 15 15 27 6 6 6 16 16 29 8 8 13 8 8 17 3 3 11 13 13 17 1 1 1 9 9 33 2 2 2 10 10 35 12 12 14 7 7 14 7 7 20 19 19 23 3 3 3 39 39 40 19 19 24 20 20 25 22 22 25 23 23 24 4 4 5 3 4 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 46 9 10 10 19 11 12 12 15 27 28 27 28 28 16 29 30 29 30 30 13 31 31 17 32 32 11 14 14 17 18 18 9 33 34 33 34 34 10 35 36 35 36 36 14 37 37 14 38 38 20 22 22 23 26 26 39 40 41 40 41 41 24 42 42 25 43 43 25 44 44 24 45 45 5 20 20 114.611 107.7136 121.1685 121.1973 117.6277 126.2835 121.347 121.4346 117.2183 114.6225 108.5433 109.903 109.5831 107.9228 105.9137 114.6627 109.9767 108.5012 107.9059 109.6176 105.8132 121.0896 122.3167 116.5921 120.8643 120.7947 118.3378 117.3041 120.917 121.7547 116.8469 121.3675 121.7609 110.7778 105.1796 105.0298 111.4282 112.982 110.9756 110.831 105.1678 105.0551 111.4016 112.9425 110.9814 122.1927 120.3989 117.3974 121.7944 121.9474 116.2185 125.3443 116.3366 117.9739 119.2305 122.3677 118.3895 110.0086 105.2408 111.4986 109.8526 109.8967 110.2506 121.6607 117.4373 120.9015 121.6558 117.9071 120.4358 120.2789 119.5561 120.1594 119.1507 120.2871 120.5598 119.2835 112.2163 128.4982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 21 21 13 13 13 46 46 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 19 19 18 18 6 6 12 12 6 6 11 11 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 31 31 8 8 32 32 3 3 11 11 13 13 18 18 13 13 17 17 7 7 22 22 7 7 20 20 19 19 26 26 19 19 23 23 19 19 42 42 20 20 43 43 22 22 44 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 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 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 13 13 21 21 21 26 26 8 8 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171.7048 178.3002 0.0755 -1.2575 -179.4821 -0.1185 -178.8838 179.2333 0.468 -179.7044 -1.4833 -1.5433 176.6779 1.5663 -179.6332 -176.6473 2.1532 174.5782 -7.6713 -7.2885 170.462 172.6458 -6.058 -0.3394 -179.0433 -175.2523 4.4828 -1.6341 178.101 1.9284 -178.4874 -179.3161 0.2681 164.6995 -15.8367 -14.0148 165.449 2.0684 -178.7898 -177.6576 1.4841 -1.5339 179.0302 178.8923 -0.5436 -0.4634 178.9709 -179.5999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 375.1208999999997 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4.103297 4.648431 2.705867 2.186249 7.372737 7.741596 3.476300 1.102912 2.730005 3.268812 2.886449 3.779027 4.534879 4.889730 5.213445 3.254952 7.996291 6.605945 7.250945 8.290008 4.739855 5.588517 8.021472 6.617508 8.594306 6.996953 3.791784 0.000000 6.317258 8.441627 2.134688 6.157259 4.034022 5.383357 5.281437 4.455840 5.435610 6.699630 3.254319 5.062109 2.758685 3.699606 5.008229 7.718877 4.745861 4.147794 6.160129 6.216750 1.107843 7.444696 7.527147 8.537418 8.582575 5.271004 6.527396 5.157596 6.722539 7.235651 3.139458 6.076954 5.398315 4.007634 8.655210 7.467910 5.602227 3.857568 0.000000 7.952540 9.376330 2.067611 5.784099 3.868366 6.622130 5.219215 5.568509 6.663329 7.986028 4.225026 6.060220 3.332626 4.131071 6.459227 8.789732 5.463186 4.064677 5.800082 5.742798 1.100792 6.997048 6.899064 7.936237 7.902122 4.918322 7.726241 6.144049 8.084187 8.621432 4.109118 7.136125 6.738279 5.563952 9.778653 8.371618 6.217898 3.325343 1.807582 0.000000 7.609882 9.072675 2.150898 4.504396 2.323017 6.126574 3.820766 4.909676 6.533830 7.315127 3.842400 5.036058 2.728457 3.002973 6.386277 8.144879 4.239831 2.827995 4.487642 4.427219 1.104655 5.817152 5.719389 6.822258 6.789415 3.514757 7.628537 6.253820 7.184109 8.044669 4.158614 6.040692 6.934558 5.416865 9.028476 7.682659 4.837591 2.422444 1.811229 1.809361 0.000000 11.139911 9.731995 6.271644 5.823395 5.165694 8.272209 2.572250 6.990545 9.393333 8.733115 6.889496 5.969155 5.810320 4.551854 10.149606 8.566969 4.698057 3.555332 2.163338 3.443180 6.837864 1.094495 3.904432 2.178279 3.445782 4.718478 10.166758 9.166693 8.423662 9.825001 7.821590 6.340887 10.989012 9.593103 9.079445 7.570860 4.039174 4.014413 7.688355 7.333986 6.203062 0.000000 12.937099 13.393063 7.484026 2.292655 3.905869 10.953054 4.680758 9.568912 11.845565 11.705538 9.007614 8.827939 7.666688 6.749703 12.000755 12.109720 7.462293 5.381004 3.455438 2.166042 7.024629 3.903172 1.093027 3.431175 2.171737 2.664263 12.856630 11.641488 11.244130 12.660574 9.713032 9.437737 12.734121 11.090820 12.718151 11.324406 7.058357 5.217511 7.824131 7.158875 6.033374 4.996889 0.000000 13.517531 12.214498 8.238344 6.057264 6.308464 10.743249 4.569257 9.432282 11.835797 11.219046 9.220337 8.422824 8.024576 6.825176 12.518085 11.056746 7.107620 5.594539 3.458653 3.939506 8.571991 2.165105 3.429503 1.095923 2.186072 5.419290 12.640787 11.571504 10.862407 12.306763 10.099328 8.783670 13.332780 11.887151 11.529488 10.054174 6.414076 5.766489 9.502949 8.875407 7.821613 2.506185 4.342932 0.000000 14.311148 13.863441 8.748980 4.720692 5.843483 11.902161 5.357585 10.522796 12.909576 12.519136 10.111965 9.615335 8.788879 7.700178 13.329782 12.626335 8.223499 6.299850 3.963828 3.460698 8.661808 3.441281 2.171420 2.189220 1.094551 4.669041 13.832735 12.657191 12.089088 13.559131 10.909507 10.097033 14.106193 12.538200 13.158060 11.707952 7.625900 6.248409 9.571524 8.818262 7.767189 4.354560 2.508644 2.526548 0.000000 10.988304 12.680543 6.301002 0.994660 2.336382 9.727149 4.933719 8.455182 10.422934 10.599706 7.770108 8.010565 6.590612 6.051878 10.190303 11.386223 6.874656 5.093541 4.492982 3.248179 5.305571 5.696742 3.695530 5.948310 5.095464 1.959483 11.497969 10.331375 10.116178 11.380877 8.300820 8.723618 10.850332 9.157403 12.052641 10.835740 6.802098 4.899323 5.765491 5.495042 4.272017 6.626863 3.237649 7.021284 5.700290 0.000000 0.3267975 0.0652644 0.0584216 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= 288 288 291 292 292 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 104800 LenC2= 16112 LenP2D= 48487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.34D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 290 291 292 292 292 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1989.35328218797 -1989.40695202791 -0.053669839940 -1989.61976212719 -0.212810099280 -1988.57821729299 1.041544834207 -1989.60701847420 -1.028801181210 -1989.72758489978 -0.120566425579 -1989.72838516162 -0.000800261840 -1989.72886670792 -0.000481546304 -1989.72903637020 -0.000169662277 -1989.72905367872 -0.000017308517 -1989.72922348924 -0.000169810527 -1989.72923299594 -0.000009506703 -1989.72922951062 0.000003485328 -1989.72923343665 -0.000003926031 -1989.72923357299 -0.000000136346 -1989.72923357394 -0.000000000946 -1989.72923357417 -0.000000000227 -1989.72923357422 -0.000000000051 -1989.72923357421 0.000000000005 -1989.72923357 19 1.983060265638e+03 -9.654304151097e+03 3.195143485701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67570660e-02 3.92412624e-01 -1.58480742e-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 37 38 39 40 41 42 43 44 45 46 17 17 8 8 8 7 7 6 6 6 6 6 6 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 1 0.022205824 0.011201943 -0.028563957 0.029850110 -0.010889008 0.020966379 0.002042763 -0.009329487 0.009117587 -0.024468186 0.014116436 -0.015045198 0.056618687 0.011619719 0.028479004 0.017905963 -0.000358636 -0.002498205 -0.012956673 -0.006080570 -0.001849665 0.012017520 0.001886907 -0.001444413 -0.004653253 -0.008600516 0.006672990 -0.006214341 0.008734506 -0.005586070 0.001625126 -0.002376147 -0.004737658 0.001739866 -0.000790933 -0.002996969 0.002908831 -0.003969443 0.005987202 -0.007710830 0.000512762 0.000214892 -0.018845146 0.002610536 0.028343541 -0.026564428 -0.003052073 -0.021460109 -0.006833138 -0.004057907 -0.009314205 0.012503916 0.003568763 0.007542830 0.020030618 -0.006056218 -0.000012163 -0.002077688 0.002056704 0.001495619 -0.008243150 0.000523153 0.006944761 0.007562469 -0.001356478 -0.001614509 -0.005311494 0.011625925 0.000062873 -0.008998234 -0.009409663 0.000754510 -0.010361965 -0.004827756 -0.001191705 -0.037545649 -0.004956701 -0.018496803 -0.008518814 0.004854351 -0.000829406 0.001776945 0.001491170 -0.006753246 0.003951526 -0.001430882 0.005937265 -0.008029106 -0.005086422 0.003186799 0.000456221 0.002317563 0.003513084 0.001035507 -0.003093814 -0.003412836 0.000109656 -0.001799374 -0.001623614 0.003462847 -0.004308855 0.001650898 0.000623672 0.001824511 0.001447498 0.002797637 0.004353673 -0.002746235 -0.000963765 0.000329978 0.002000464 -0.002547856 -0.005504005 -0.004931576 0.004411405 0.009354188 -0.001840619 -0.003705918 0.008589104 0.001137161 -0.001617988 0.004054021 -0.000042036 0.002831031 -0.000732917 -0.001020843 0.000761855 -0.000206167 0.000128915 -0.000754692 -0.003116000 -0.000107865 -0.004856858 -0.000058728 -0.000196353 0.002549175 -0.004177213 0.002731986 0.056618687 0.010678082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1989.75044823695 -1989.75048435127 -0.000036114316 -1989.75048037899 0.000003972284 -1989.75086069467 -0.000380315680 -1989.75086794790 -0.000007253237 -1989.75086671396 0.000001233941 -1989.75086810870 -0.000001394743 -1989.75086816899 -0.000000060283 -1989.75086817127 -0.000000002282 -1989.75086817164 -0.000000000372 -1989.75086817174 -0.000000000098 -1989.75086817167 0.000000000067 -1989.75086817 12 1.981956011803e+03 -9.599363279024e+03 3.168345078923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.696819 -100.696506 -18.803934 -18.776133 -18.760835 -14.043751 -13.997239 -10.035453 -9.969565 -9.969213 -9.966892 -9.966779 -9.960523 -9.960018 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6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22404 0.97393 1.01239 1.08144 0.92730 1.79842 1.80088 1.78813 0.22816 0.22785 0.22882 0.86279 0.89479 0.73337 0.89585 0.95820 0.68313 0.74383 1.22404 0.97393 1.01239 1.08156 0.92722 1.79362 1.80074 1.79306 0.22850 0.22785 0.22846 0.80211 0.89311 0.79586 0.79944 0.95513 0.78120 1.13232 0.85943 0.93976 0.91555 1.29179 1.03953 1.09637 0.42127 0.25503 0.35206 1.13237 0.85938 0.95275 0.89451 1.17960 0.99711 1.26608 0.41680 0.23012 0.51467 1.13250 0.85918 0.96902 0.87043 1.07121 1.27467 1.03927 0.24351 0.43026 0.38476 1.15909 0.83118 0.80765 0.72421 0.94148 1.15637 0.99641 0.02646 0.37359 0.11696 1.15954 0.83055 0.86307 0.74823 0.95102 0.94511 1.07910 -0.04171 0.26540 0.28340 1.17442 0.81405 0.76813 0.31996 0.83465 0.81824 0.90980 -0.10562 0.09985 -0.13265 1.17430 0.81426 0.73412 0.62509 0.90202 0.86435 0.87966 0.18894 0.05200 0.18386 1.17430 0.81426 0.73413 0.62303 0.94497 0.86219 0.83821 0.23791 0.05176 0.13673 1.17425 0.81399 0.74012 0.56479 0.91565 0.85136 0.89047 0.14722 0.26450 0.16692 1.17429 0.81407 0.74291 0.54399 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0.11627 0.23974 1.17438 0.81418 0.75108 0.53462 0.93699 0.90773 0.77295 0.13970 -0.03111 0.25055 1.17465 0.81380 0.80371 0.26188 0.81311 0.89127 0.73037 0.09706 0.13206 0.17046 0.50991 0.21210 0.51023 0.24530 0.51074 0.24910 0.50985 0.21308 0.51402 0.23921 0.51858 0.25673 0.50923 0.22428 0.51043 0.19779 0.50927 0.22510 0.50989 0.19801 0.51111 0.21666 0.51356 0.21320 0.51354 0.27515 0.51380 0.25584 0.50830 0.20368 0.51309 0.23551 0.51205 0.21374 0.51559 0.25370 0.51539 0.25218 0.47369 0.14769 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 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O N N C C C C C C 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 H -0.063299 -0.062064 -0.303105 -0.443383 -0.274805 -0.133403 -0.083704 0.499165 -0.418606 -0.417490 -0.529259 -0.377842 0.178475 0.345247 -0.557952 -0.556931 -0.417022 -0.370192 0.176770 0.115463 -0.556088 -0.371207 -0.301719 -0.207305 -0.251060 0.111634 0.277990 0.244474 0.240163 0.277072 0.246767 0.224686 0.266490 0.291778 0.265623 0.292100 0.272233 0.273239 0.211310 0.230363 0.288021 0.251401 0.274210 0.230714 0.232433 0.378616 0.00000 2.48444410e-01 2.64200026e-01 -6.64042459e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6315 0.6715 -0.1688 0.9371 -159.9585 -158.3905 -164.2575 1.6960 -2.2171 13.7124 0.9103 2.4783 -3.3887 1.6960 -2.2171 13.7124 -467.0654 31.9422 -45.8650 -202.8470 -1.8375 21.8355 -52.6428 1.9637 -0.7255 40.7432 -19069.7958 -2848.8197 -1149.0463 297.3358 436.7854 -16.5218 -220.4136 196.5528 -250.9997 -3734.0759 -3259.2786 -649.3979 162.2780 119.1688 -58.0636 0 -1989.7508682 4.699E-9 2.775E-5 0.6768136,1.8425776,-2.5193912,1.2609496,-1.6483256,10.1948438 C01 [X(C19H20Cl2N2O3)] 0.2484444 0.2642 -0.0664042 @ 0.000025788 0.000016668 -0.000030797 0.000023709 -0.000009297 0.000023590 -0.000040476 0.000015088 -0.000010778 -0.000032713 0.000031803 0.000030596 0.000054464 0.000019093 0.000032909 0.000011876 -0.000003334 0.000012808 -0.000059014 -0.000085291 0.000006120 0.000014699 0.000000491 0.000030371 0.000015362 -0.000022480 0.000007322 0.000017110 0.000016721 -0.000029581 0.000046762 0.000012834 -0.000015540 -0.000019693 -0.000024471 -0.000019170 -0.000031807 -0.000032668 -0.000031224 -0.000002615 0.000082246 0.000023879 -0.000017886 0.000032516 -0.000002363 -0.000002340 -0.000031880 0.000006992 0.000023289 -0.000003173 -0.000040372 0.000026586 -0.000067036 0.000054344 0.000062139 0.000136520 -0.000040908 -0.000003142 0.000021581 0.000067711 0.000035971 -0.000009224 0.000028512 -0.000017083 -0.000056677 -0.000000151 -0.000026916 -0.000007147 0.000000714 0.000010217 -0.000019291 -0.000005964 -0.000014915 0.000007804 -0.000002113 0.000000713 -0.000038716 -0.000085210 -0.000009588 -0.000000159 0.000008216 -0.000020660 -0.000006554 -0.000019846 -0.000016163 0.000013369 0.000012088 -0.000019374 -0.000017862 -0.000005414 0.000001822 -0.000005830 0.000000746 -0.000014698 0.000007831 0.000006219 -0.000003722 0.000000753 -0.000008137 0.000007546 -0.000006871 0.000016436 -0.000006393 -0.000005610 0.000008572 0.000012520 -0.000006757 -0.000016623 -0.000006890 0.000003218 0.000009074 0.000002857 0.000036567 -0.000002209 -0.000008404 0.000006815 -0.000008409 -0.000005981 0.000014320 -0.000005985 -0.000014476 -0.000005551 -0.000011527 0.000002896 0.000003037 0.000009508 0.000001887 -0.000003323 0.000000999 0.000000292 -0.000001367 0.000007370 -0.000004789 0.000004610 0.000005212 0.000001231 -0.000013314 -0.000017988 375.1208999999997 AuxInfo=1/0/N:21,25,24,23,22,17,12,15,16,9,10,11,18,14,8,20,19,13,26,1,2,7,6,4,5,3/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,25.1/rA:46ClClOOO1NN2C3CCC3C3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s3s11;s13;s1s9;s2s10;s12s14;s7s14;s7;s19;s3;s19;s20;s22;s23s24;s4s5s20;s9;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s23;s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000266525 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H20Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.1208999999997 0 1 AuxInfo=1/0/N:21,25,24,23,22,17,12,15,16,9,10,11,18,14,8,20,19,13,26,1,2,7,6,4,5,3/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,25.1/rA:46ClClOOO1NN2C3CCC3C3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s3s11;s13;s1s9;s2s10;s12s14;s7s14;s7;s19;s3;s19;s20;s22;s23s24;s4s5s20;s9;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s23;s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19000.inp" -scrdir="/scratch/" chk=000266525-Freq.chk nprocshared=4 mem=3GB #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 000266525 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 35 35 16 16 16 14 14 12 12 12 12 12 12 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 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000197 0.000060 0.090024 0.025315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.755018e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2459.3113104154 316 728 316 103 103 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 46 46 46 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 0 0 0 0 0 0 0 0 0 0 375.1208999999997 AuxInfo=1/0/N:21,25,24,23,22,17,12,15,16,9,10,11,18,14,8,20,19,13,26,1,2,7,6,4,5,3/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,25.1/rA:46ClClOOO1NN2C3CCC3C3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s3s11;s13;s1s9;s2s10;s12s14;s7s14;s7;s19;s3;s19;s20;s22;s23s24;s4s5s20;s9;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s23;s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.412006 0.000000 6.860894 7.450833 0.000000 11.314181 12.589120 6.367865 0.000000 9.201502 10.424021 4.137552 2.307258 0.000000 3.333089 3.336823 4.877991 9.783678 7.570377 0.000000 9.052205 8.739295 4.221336 4.405496 2.984397 6.547866 0.000000 4.313656 4.301603 3.737039 8.460697 6.247188 1.402429 5.170966 0.000000 2.830635 3.550526 5.112959 10.568953 8.294875 1.471399 7.592037 2.503560 0.000000 3.554276 2.831235 6.212568 10.609469 8.499598 1.471870 7.218614 2.504327 2.517935 0.000000 4.830610 5.274764 2.409496 7.832405 5.538444 2.469373 4.894894 1.429890 2.908215 3.822536 0.000000 5.297617 4.820940 4.229470 7.893473 5.840416 2.476836 4.304560 1.437206 3.829409 2.914567 2.447453 0.000000 6.083341 6.409037 1.416463 6.584194 4.301591 3.753110 3.714788 2.468376 4.312654 4.972581 1.404875 2.813848 0.000000 6.840687 6.771648 2.473564 5.878183 3.739180 4.296369 2.422622 2.894116 5.212183 5.212823 2.473638 2.469994 1.426711 0.000000 1.895048 4.964170 5.302178 10.477628 8.243798 2.530705 8.077853 3.294902 1.535277 3.484208 3.392610 4.600055 4.699049 5.712197 0.000000 4.967542 1.894408 6.852329 11.275578 9.208721 2.531950 7.474163 3.284990 3.480546 1.535612 4.581049 3.384260 5.594266 5.666275 4.751789 0.000000 6.451754 6.038446 3.741184 6.661099 4.685382 3.751756 2.906265 2.466639 4.969812 4.313109 2.809789 1.398670 2.427573 1.422749 5.620895 4.667350 0.000000 8.229644 8.102878 2.916001 4.762477 2.833154 5.756977 1.309093 4.355225 6.637660 6.640192 3.812156 3.809807 2.519054 1.462274 7.081671 7.003171 2.520447 0.000000 10.400983 10.074232 5.177530 3.747335 3.061711 7.944031 1.401932 6.561553 8.958583 8.614655 6.200755 5.700632 4.935639 3.754126 9.408686 8.828067 4.302031 2.418941 0.000000 10.992817 11.227071 5.629403 2.402136 2.470469 8.837453 2.527762 7.448021 9.768629 9.584727 6.947012 6.691953 5.626079 4.616686 10.025587 9.959110 5.316348 3.253962 1.443304 0.000000 7.134049 8.610268 1.484608 5.566171 3.416862 5.723810 4.546046 4.620387 5.911183 7.036145 3.357736 5.049177 2.441711 3.221448 5.735924 7.882784 4.480806 3.371960 5.321685 5.398286 0.000000 11.390192 10.450961 6.224618 4.844347 4.474495 8.701579 2.404924 7.360101 9.778459 9.254576 7.121825 6.392875 5.922057 4.691510 10.393264 9.244960 5.035626 3.465443 1.428671 2.461437 6.566212 0.000000 12.413452 12.524691 6.941233 2.712155 3.689264 10.233718 3.793880 8.843549 11.178177 10.946409 8.348510 8.041649 7.012892 6.000310 11.450870 11.255052 6.653617 4.605297 2.476222 1.427168 6.680085 2.810429 0.000000 12.748070 11.823520 7.400703 4.995116 5.227002 10.101274 3.710152 8.754025 11.165944 10.649390 8.471806 7.786715 7.228459 6.041751 11.750736 10.622872 6.424793 4.740310 2.472887 2.843625 7.621900 1.403340 2.433709 0.000000 13.228371 12.806268 7.724757 4.108023 4.916398 10.808719 4.263750 9.428710 11.817699 11.436794 9.027391 8.529734 7.713735 6.608419 12.244397 11.566167 7.135895 5.215780 2.869278 2.471138 7.680763 2.448032 1.402911 1.419431 0.000000 10.338262 11.264871 5.168571 1.412537 1.259866 8.558592 3.051622 7.202801 9.375629 9.400517 6.583205 6.622764 5.297312 4.521958 9.412733 9.993974 5.351111 3.354921 2.562183 1.480919 4.578366 3.841737 2.497945 4.323403 3.802324 0.000000 2.951398 2.921107 6.150038 11.626233 9.359619 2.100483 8.505325 3.366668 1.102407 2.556923 3.940540 4.553047 5.335670 6.164877 2.169547 3.275364 5.793201 7.599459 9.883093 10.756326 6.999055 10.626590 12.157152 12.023080 12.741163 10.418131 0.000000 3.797454 3.805253 4.575072 10.452538 8.149196 2.122584 7.440061 2.699577 1.108832 3.346167 2.654293 4.089239 3.979357 5.038341 2.152751 4.014711 5.038211 6.384095 8.758926 9.576637 5.515833 9.550043 10.964504 10.917190 11.576258 9.224195 1.764975 0.000000 3.812400 3.797025 6.381761 10.120758 8.120219 2.123811 6.864716 2.709334 3.348803 1.108682 4.092116 2.670069 5.060823 5.068450 4.023025 2.152711 4.002828 6.436517 8.239880 9.166224 7.062983 8.901153 10.508267 10.272574 11.018005 8.969212 3.550528 4.203982 0.000000 2.926134 2.951620 6.955718 11.456680 9.335648 2.100302 8.242549 3.369953 2.558244 1.102339 4.549448 3.950068 5.803407 6.177507 3.280061 2.170233 5.343903 7.622968 9.641605 10.559495 7.697927 10.325493 11.936677 11.719739 12.474375 10.289624 2.258539 3.550517 1.763633 0.000000 4.581477 5.421087 2.559363 8.448480 6.142009 2.757275 5.820710 2.215556 2.600069 4.224068 1.092580 3.461491 2.131101 3.433897 2.876957 5.052390 3.900770 4.649239 7.065965 7.720607 3.416591 8.018833 9.110810 9.337936 9.838703 7.253962 3.643295 2.105608 4.668511 4.746774 0.000000 5.405888 4.568896 5.322208 8.573383 6.645878 2.740335 4.934272 2.206476 4.206961 2.580272 3.451430 1.092965 3.906312 3.442306 5.039794 2.862708 2.145250 4.664512 6.288013 7.329340 6.109549 6.851041 8.626382 8.221980 9.031796 7.341372 4.727340 4.650117 2.088019 3.623033 4.393643 0.000000 2.428308 5.452477 5.762794 11.181187 8.941657 3.475424 8.920417 4.236334 2.192032 4.415639 4.119780 5.603250 5.382285 6.529376 1.101194 5.562101 6.573474 7.848626 10.219869 10.796428 6.161516 11.217208 12.213279 12.560223 13.028504 10.140382 2.543030 2.457367 5.052680 4.094595 3.368348 6.083336 0.000000 2.424800 5.700685 4.565449 9.485596 7.276654 2.774704 7.377352 3.073853 2.209743 3.893719 2.899902 4.308798 4.037675 5.069904 1.099154 5.229891 5.131200 6.365243 8.665379 9.174648 4.806328 9.737948 10.596677 11.063658 11.462745 8.471117 3.103318 2.615191 4.211647 3.910214 2.426795 4.896848 1.813099 0.000000 5.459327 2.427609 7.855019 11.921176 9.939214 3.476251 8.118695 4.228472 4.413534 2.192048 5.586357 4.111704 6.551876 6.490176 5.564650 1.101265 5.355308 7.781743 9.444729 10.592606 8.837056 9.792805 11.853387 11.143330 12.116570 10.669938 4.091527 5.045874 2.455346 2.544470 6.096441 3.353501 6.381935 6.068743 0.000000 5.701880 2.424603 6.363875 10.647166 8.622188 2.774726 6.654478 3.057626 3.887519 2.209570 4.283190 2.881608 5.088537 4.997493 5.227155 1.099173 3.986093 6.242865 7.972057 9.171237 7.481553 8.296323 10.427280 9.662704 10.659609 9.327305 3.903752 4.199333 2.616144 3.103427 4.903374 2.418807 6.063494 5.546151 1.813238 0.000000 7.293967 6.651450 4.623280 6.470055 4.765193 4.642507 2.565281 3.461460 5.949560 4.957263 3.904885 2.169353 3.413450 2.158194 6.618188 5.148633 1.095226 2.710323 3.856450 4.957983 5.261792 4.426344 6.199386 5.785552 6.562041 5.199094 6.707333 6.071307 4.490634 6.005879 4.995466 2.471742 7.603373 6.137247 5.669467 4.394127 0.000000 8.681288 8.668592 2.527254 4.611910 2.702817 6.314467 2.111421 4.936483 7.002422 7.349368 4.103297 4.648431 2.705867 2.186248 7.372737 7.741596 3.476300 1.102912 2.730004 3.268812 2.886449 3.779027 4.534878 4.889729 5.213444 3.254951 7.996292 6.605946 7.250945 8.290008 4.739855 5.588517 8.021472 6.617509 8.594306 6.996953 3.791784 0.000000 6.317258 8.441627 2.134688 6.157259 4.034022 5.383357 5.281437 4.455840 5.435610 6.699629 3.254319 5.062110 2.758685 3.699607 5.008228 7.718877 4.745861 4.147794 6.160129 6.216750 1.107844 7.444696 7.527147 8.537419 8.582575 5.271004 6.527396 5.157596 6.722539 7.235651 3.139458 6.076954 5.398315 4.007634 8.655210 7.467910 5.602227 3.857568 0.000000 7.952540 9.376330 2.067611 5.784099 3.868366 6.622130 5.219215 5.568509 6.663329 7.986028 4.225026 6.060221 3.332626 4.131071 6.459227 8.789732 5.463186 4.064678 5.800082 5.742798 1.100792 6.997048 6.899064 7.936238 7.902122 4.918322 7.726241 6.144049 8.084187 8.621432 4.109118 7.136125 6.738279 5.563952 9.778653 8.371617 6.217899 3.325344 1.807582 0.000000 7.609882 9.072675 2.150898 4.504396 2.323016 6.126574 3.820765 4.909676 6.533831 7.315127 3.842400 5.036058 2.728456 3.002973 6.386277 8.144879 4.239831 2.827995 4.487641 4.427218 1.104655 5.817152 5.719388 6.822258 6.789415 3.514756 7.628537 6.253821 7.184110 8.044670 4.158614 6.040693 6.934559 5.416866 9.028476 7.682658 4.837591 2.422443 1.811229 1.809361 0.000000 11.139911 9.731995 6.271644 5.823395 5.165693 8.272209 2.572250 6.990545 9.393333 8.733115 6.889496 5.969155 5.810320 4.551853 10.149606 8.566969 4.698057 3.555332 2.163338 3.443179 6.837863 1.094495 3.904432 2.178279 3.445782 4.718478 10.166758 9.166693 8.423662 9.825002 7.821590 6.340887 10.989013 9.593103 9.079445 7.570860 4.039174 4.014412 7.688355 7.333987 6.203062 0.000000 12.937099 13.393063 7.484026 2.292655 3.905869 10.953054 4.680758 9.568912 11.845564 11.705537 9.007614 8.827939 7.666688 6.749703 12.000754 12.109719 7.462292 5.381004 3.455438 2.166042 7.024628 3.903171 1.093026 3.431174 2.171737 2.664262 12.856630 11.641488 11.244130 12.660574 9.713032 9.437736 12.734121 11.090820 12.718151 11.324405 7.058356 5.217511 7.824131 7.158875 6.033374 4.996888 0.000000 13.517531 12.214498 8.238345 6.057264 6.308464 10.743250 4.569258 9.432283 11.835797 11.219046 9.220337 8.422824 8.024576 6.825176 12.518085 11.056746 7.107620 5.594539 3.458654 3.939506 8.571991 2.165105 3.429504 1.095923 2.186071 5.419290 12.640788 11.571505 10.862407 12.306764 10.099328 8.783671 13.332780 11.887152 11.529488 10.054174 6.414076 5.766489 9.502949 8.875407 7.821613 2.506185 4.342932 0.000000 14.311149 13.863441 8.748981 4.720693 5.843483 11.902161 5.357586 10.522797 12.909576 12.519136 10.111965 9.615336 8.788879 7.700178 13.329782 12.626335 8.223499 6.299850 3.963829 3.460699 8.661808 3.441281 2.171421 2.189220 1.094552 4.669041 13.832735 12.657191 12.089088 13.559131 10.909507 10.097034 14.106193 12.538200 13.158060 11.707952 7.625900 6.248409 9.571525 8.818263 7.767189 4.354560 2.508645 2.526547 0.000000 10.988304 12.680543 6.301003 0.994660 2.336382 9.727150 4.933719 8.455182 10.422934 10.599706 7.770108 8.010565 6.590611 6.051878 10.190303 11.386223 6.874657 5.093541 4.492983 3.248180 5.305571 5.696742 3.695529 5.948310 5.095464 1.959483 11.497970 10.331375 10.116178 11.380877 8.300821 8.723619 10.850332 9.157404 12.052641 10.835740 6.802099 4.899324 5.765492 5.495043 4.272017 6.626863 3.237649 7.021284 5.700291 0.000000 C19H20Cl2N2O3 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 0 0 0 0 0 0 0 0 0 0 375.1208999999997 AuxInfo=1/0/N:21,25,24,23,22,17,12,15,16,9,10,11,18,14,8,20,19,13,26,1,2,7,6,4,5,3/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,25.1/rA:46ClClOOO1NN2C3CCC3C3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s3s11;s13;s1s9;s2s10;s12s14;s7s14;s7;s19;s3;s19;s20;s22;s23s24;s4s5s20;s9;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s23;s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3267975 0.0652644 0.0584216 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= 20910 NPrTT= 104800 LenC2= 16112 LenP2D= 48487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.34D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 289 291 292 292 292 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1989.38199929129 -1989.39074042440 -0.008741133106 -1989.61139276371 -0.220652339312 -1989.47329360859 0.138099155118 -1989.74108057852 -0.267786969929 -1989.74871115393 -0.007630575412 -1989.75052630429 -0.001815150361 -1989.75085640552 -0.000330101226 -1989.75087018333 -0.000013777815 -1989.75079768409 0.000072499243 -1989.75080036105 -0.000002676959 -1989.75079531453 0.000005046525 -1989.75080604317 -0.000010728645 -1989.75080636155 -0.000000318384 -1989.75080637414 -0.000000012588 -1989.75080637479 -0.000000000648 -1989.75080637486 -0.000000000067 -1989.75080637489 -0.000000000028 -1989.75080637 18 1.981956313486e+03 -9.599363597016e+03 3.168345166740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 402653184 MDV= 402447475 LenX= 402447475 LenY= 402347178 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652404 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 1.36D+03 2.37D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 3.33D+02 2.80D+00. 138 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 1.01D+00 7.40D-02. 138 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 8.39D-04 1.68D-03. 106 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 1.99D-07 3.44D-05. 11 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 2.24D-11 3.13D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 4.53D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 672 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 481.777 21.943 242.827 -1.339 -9.944 167.079 829.144 52.909 443.878 -9.741 -33.586 318.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7905.900S Sat Mar 3 22:48:18 2018 -100.69682 -100.69652 -18.80393 -18.77613 -18.76082 -14.04376 -13.99724 -10.03544 -9.96956 -9.96922 -9.96688 -9.96677 -9.96053 -9.96001 -9.95440 -9.94854 -9.93547 -9.92703 -9.91480 -9.91216 -9.91186 -9.91084 -9.91051 -9.90870 -9.90617 -9.90581 -9.17550 -9.17520 -7.00114 -7.00084 -6.98783 -6.98753 -6.98742 -6.98711 -1.01033 -0.95083 -0.92748 -0.89256 -0.85700 -0.78649 -0.78408 -0.77736 -0.76720 -0.71021 -0.70830 -0.70011 -0.68400 -0.67910 -0.65409 -0.62571 -0.61174 -0.59648 -0.58766 -0.56376 -0.55398 -0.54826 -0.52424 -0.50458 -0.48720 -0.48180 -0.47111 -0.45498 -0.44441 -0.44012 -0.43384 -0.42202 -0.41927 -0.41514 -0.41072 -0.40614 -0.40209 -0.39961 -0.39590 -0.39179 -0.38551 -0.38333 -0.37849 -0.37199 -0.36952 -0.35287 -0.34761 -0.34523 -0.34409 -0.33546 -0.33093 -0.32230 -0.31929 -0.31466 -0.30363 -0.29489 -0.27149 -0.26755 -0.26659 -0.26212 -0.26131 -0.25819 -0.24570 -0.23426 -0.22740 -0.22510 -0.21723 -0.18876 -0.17955 -0.08784 -0.07569 -0.04798 -0.03873 -0.03497 -0.03200 0.00329 0.00910 0.04390 0.04722 0.06401 0.07918 0.08211 0.08835 0.09813 0.10204 0.10527 0.10713 0.10830 0.10952 0.11928 0.12361 0.13438 0.13634 0.13845 0.13996 0.14175 0.15161 0.15344 0.16220 0.16879 0.17046 0.17315 0.17603 0.18697 0.18989 0.19507 0.19601 0.20965 0.21122 0.21600 0.22811 0.23002 0.23584 0.23775 0.24822 0.25744 0.25941 0.26206 0.26625 0.26726 0.27553 0.28038 0.28515 0.28955 0.29420 0.29762 0.30386 0.30596 0.30946 0.31677 0.32268 0.32740 0.32948 0.34412 0.34686 0.35327 0.35407 0.35907 0.36610 0.36933 0.37400 0.37585 0.37969 0.38915 0.39786 0.40097 0.40507 0.41020 0.41597 0.42102 0.42497 0.42896 0.43124 0.43425 0.44114 0.44497 0.44832 0.46070 0.46562 0.48155 0.48297 0.49525 0.49723 0.50684 0.52166 0.52548 0.53635 0.55059 0.57307 0.58196 0.58799 0.59532 0.60206 0.60955 0.61487 0.61547 0.62554 0.63266 0.63822 0.64902 0.65537 0.66505 0.69123 0.69333 0.69510 0.70132 0.71846 0.73178 0.73422 0.75148 0.76084 0.76742 0.77515 0.79234 0.80032 0.82536 0.83091 0.83447 0.84008 0.86102 0.86264 0.88848 0.89014 0.90338 0.90705 0.92066 0.92403 0.93036 0.93763 0.95357 0.96962 0.97267 0.98336 0.98852 1.00939 1.03196 1.04071 1.05295 1.06970 1.09053 1.09942 1.10440 1.10839 1.12275 1.12630 1.13164 1.13859 1.14261 1.15784 1.16133 1.16921 1.18192 1.19665 1.21752 1.22851 1.28041 1.31278 1.33985 1.35669 1.38221 1.43671 1.45608 1.47739 1.53718 1.55644 1.60586 1.74162 1.76172 5.89709 5.89744 5.90461 5.91314 5.93142 5.93290 8.62696 8.68188 22.26441 22.33414 22.46488 22.47461 22.48962 22.54214 22.55265 22.57345 22.57424 22.57848 22.59066 22.59867 22.61214 22.67029 22.67550 22.69199 22.74865 22.76976 22.79671 31.54208 31.56842 41.46421 41.55953 41.56658 217.49720 217.55823 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 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O N N C C C C C C 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 H -0.063307 -0.061998 -0.303078 -0.443373 -0.274862 -0.133359 -0.083691 0.499051 -0.418472 -0.417451 -0.529189 -0.377749 0.178272 0.345298 -0.557973 -0.556967 -0.416925 -0.370158 0.176631 0.115355 -0.556160 -0.371145 -0.301639 -0.207284 -0.251030 0.111718 0.277971 0.244439 0.240158 0.277055 0.246748 0.224676 0.266469 0.291745 0.265619 0.292093 0.272214 0.273216 0.211327 0.230382 0.288031 0.251400 0.274207 0.230707 0.232424 0.378604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C -0.063307 -0.061998 -0.303078 -0.064770 -0.274862 -0.133359 -0.083691 0.499051 0.103938 0.099763 -0.282441 -0.153073 0.178272 0.345298 0.000240 0.000745 -0.144711 -0.096942 0.176631 0.115355 0.173579 -0.119744 -0.027431 0.023423 -0.018605 0.111718 0.00000 -2.46348706e-01 -2.44318378e-01 -1.25173553e-01 4.81777388e+02 2.19431366e+01 2.42827126e+02 -1.33870141e+00 -9.94355376e+00 1.67079106e+02 -9.9366 -4.3990 -0.0012 0.0013 0.0014 2.3497 15.4326 18.7983 29.6436 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3711 18.7100 29.6339 32.8035 41.7165 51.3788 56.7158 75.3101 87.5483 91.0314 94.5436 102.6362 129.4971 142.1290 149.1738 168.6438 186.0800 194.6802 218.6388 219.0813 244.9262 282.4175 292.0102 311.9042 341.3397 368.0798 380.5768 394.0446 406.0030 422.6507 444.3589 481.7722 490.1313 504.6468 529.3507 537.7878 541.2759 561.0665 578.9377 599.8457 600.9273 605.6583 625.5828 656.6689 671.4854 685.7123 719.1711 737.3919 759.2470 779.7592 785.7353 816.3004 832.2342 840.1672 857.7922 870.9410 877.8841 892.6176 920.4869 948.8588 968.8195 969.3311 973.4773 986.9024 991.6763 995.0470 1007.8646 1030.2273 1039.0725 1049.2585 1094.2604 1111.6707 1119.4892 1148.0371 1153.8372 1160.7432 1162.7872 1174.2072 1177.1838 1185.0855 1194.1598 1227.5527 1248.7978 1260.8976 1261.9460 1293.5815 1299.3926 1304.1511 1305.1562 1348.1262 1355.0651 1355.9836 1373.4782 1382.8600 1395.8838 1428.1096 1432.4207 1441.2153 1441.7454 1451.8451 1465.8293 1468.2389 1470.8105 1487.7099 1491.4092 1519.2864 1547.8820 1551.6016 1597.8238 1619.2686 1624.2990 1650.8765 2963.2566 2982.6455 2985.4268 3041.8361 3055.4390 3055.9162 3066.3808 3075.6036 3081.5036 3120.1663 3132.1003 3143.7303 3144.3526 3145.5674 3152.5869 3165.1031 3168.8607 3173.4475 3181.9668 3529.2797 9.2860 7.6675 8.0790 9.3051 10.2362 7.3396 6.6884 6.2335 5.7373 4.6084 3.5051 4.5381 3.1074 5.0304 3.4283 5.3279 1.6130 2.5049 3.7401 5.5775 4.6901 4.2970 5.1162 4.1546 5.1416 3.9086 3.2948 3.8849 3.5047 3.5031 3.6258 3.3533 4.6714 3.3369 2.9802 4.0634 3.5058 4.4541 1.2261 5.0037 4.8626 4.4935 5.2900 4.3589 4.6342 3.9358 5.2858 2.7380 2.4775 1.8687 3.9485 1.4999 4.9267 3.9181 1.7849 1.8160 1.5232 3.3300 1.8646 2.2945 1.6363 2.2436 1.4885 3.8772 1.3625 1.6444 1.8549 2.5073 2.3693 1.8393 2.8171 1.8797 1.2468 1.5987 1.4752 1.4380 1.1940 1.1089 2.0894 1.8046 1.7812 1.3552 1.4678 1.5989 1.6022 1.6245 1.2902 2.3518 1.2344 1.7979 1.5955 1.5277 8.1106 1.9032 2.1248 2.0371 2.3087 1.0994 1.1028 1.4754 2.3343 1.1085 1.2180 1.0810 1.2200 2.9245 6.5061 6.5654 6.6749 6.6899 7.4763 8.7916 1.0329 1.0679 1.0683 1.0895 1.0582 1.0581 1.1015 1.0939 1.0935 1.1030 1.0863 1.0992 1.1097 1.0991 1.0904 1.0963 1.0935 1.0913 1.0973 1.0641 0.0013 0.0016 0.0042 0.0059 0.0105 0.0114 0.0127 0.0208 0.0259 0.0225 0.0185 0.0282 0.0307 0.0599 0.0449 0.0893 0.0329 0.0559 0.1053 0.1577 0.1658 0.2019 0.2570 0.2381 0.3530 0.3120 0.2812 0.3554 0.3404 0.3687 0.4218 0.4586 0.6612 0.5007 0.4920 0.6924 0.6052 0.8261 0.2421 1.0608 1.0346 0.9712 1.2198 1.1074 1.2311 1.0903 1.6107 0.8772 0.8414 0.6694 1.4363 0.5889 2.0105 1.6295 0.7738 0.8116 0.6916 1.5632 0.9309 1.2171 0.9049 1.2421 0.8311 2.2249 0.7894 0.9593 1.1101 1.5679 1.5072 1.1931 1.9874 1.3687 0.9207 1.2414 1.1572 1.1416 0.9512 0.9008 1.7059 1.4932 1.4965 1.2032 1.3487 1.4977 1.5033 1.6017 1.2835 2.3567 1.2389 1.9252 1.7262 1.6550 9.0146 2.1443 2.4393 2.4479 2.7910 1.3454 1.3506 1.8323 2.9552 1.4080 1.5524 1.4096 1.5989 3.9773 9.1843 9.3127 10.0405 10.3349 11.6217 14.1172 5.3437 5.5971 5.6101 5.9396 5.8205 5.8220 6.1025 6.0965 6.1180 6.3266 6.2785 6.4006 6.4643 6.4075 6.3852 6.4709 6.4697 6.4755 6.5459 7.8089 0.1438 0.1012 0.4296 0.4544 0.7916 0.7570 2.1072 6.4763 0.8577 9.6709 1.5402 4.8265 3.3902 3.7512 4.5307 0.0582 1.2501 1.1238 2.4557 1.0026 4.9903 5.9189 3.6198 4.0513 2.8563 6.1313 4.1886 6.8493 8.1100 12.8190 21.6385 19.3204 8.4030 12.0118 12.6977 7.4223 16.8111 10.1833 105.0143 15.4986 22.9545 38.6010 0.9150 3.1940 9.2717 50.7912 9.3991 9.9031 53.4422 24.1773 23.5208 31.7568 38.0157 61.1475 25.1720 0.5774 4.0333 19.9621 101.6147 13.7801 30.0296 12.2982 1.4232 320.8330 9.7836 9.3927 3.4954 2.0536 36.8038 10.8605 123.2511 88.3644 2.9818 127.0638 37.0748 57.9736 2.9264 0.7278 44.4855 42.3328 49.2070 153.9043 29.2553 21.2481 30.7738 97.5087 27.1173 69.6401 33.5700 131.9045 241.1944 19.5442 6.0035 39.9566 43.9141 23.0621 19.2248 7.9890 7.9734 19.3903 81.6770 27.3331 11.5779 22.5413 5.0739 212.4416 31.8661 136.8231 264.5510 883.9651 421.4254 341.8732 67.9210 32.8248 27.3281 15.3500 24.6299 10.5233 11.7428 1.3556 6.0588 24.5083 6.7238 15.3640 24.7642 5.0115 14.8312 15.7311 17.5335 18.2384 16.3420 42.3383 17 17 8 8 8 7 7 6 6 6 6 6 6 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 1 0.25 -0.06 -0.12 -0.12 -0.07 -0.02 0.01 0.13 0.11 -0.20 -0.05 -0.16 -0.14 0.03 -0.01 0.01 0.03 0.02 0.01 0.06 0.06 0.00 0.07 0.06 0.01 -0.03 -0.03 0.01 0.01 0.01 0.00 0.09 0.08 0.00 0.08 0.08 0.00 0.11 0.10 0.00 0.10 0.09 0.12 -0.03 -0.05 -0.06 0.00 0.02 0.00 0.10 0.09 0.00 0.08 0.07 0.02 -0.01 0.01 -0.05 -0.05 -0.05 -0.07 0.08 0.13 0.09 -0.04 0.03 -0.03 -0.12 -0.10 0.10 -0.11 -0.02 0.04 -0.15 -0.09 -0.13 -0.02 -0.07 -0.01 -0.09 -0.08 -0.04 -0.02 -0.01 0.04 0.04 0.03 0.03 -0.03 -0.03 0.00 0.09 0.08 0.00 0.08 0.07 0.09 -0.07 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