Gaussian 09 GINC-KIMIK2063 CBGUSER 000030598 EM64L-G09RevD.01 1-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 247.61559999999986 0 1 AuxInfo=1/0/N:17,18,10,11,15,16,13,6,7,12,5,14,9,8,1,4,3,2/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,18.1/rA:35ClO1NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s4s5;s4;s6;s7;s9;s9;s1s12;s13;s14s15;s10;s11;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9126.inp" -scrdir="/scratch/" chk=000030598.chk nprocshared=4 mem=3GB #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 000030598 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 35 16 14 14 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 34.9688527 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 14 8 5 6 7 8 9 25 8 19 20 10 21 22 11 23 24 12 13 17 26 18 27 14 28 15 29 16 16 30 31 32 33 34 35 1.7212 1.2268 1.4625 1.4625 1.4624 1.3935 1.4152 1.0177 1.5189 1.0974 1.0961 1.4978 1.099 1.0947 1.4978 1.0987 1.0963 1.385 1.3851 1.3379 1.0875 1.3379 1.0875 1.3948 1.0872 1.3948 1.0797 1.3948 1.395 1.0863 1.087 1.0845 1.0843 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 8 8 9 3 3 3 8 8 19 3 3 3 10 10 21 3 3 3 11 11 23 2 2 4 4 4 12 6 6 17 7 7 18 9 9 14 9 9 15 1 1 12 13 13 16 14 14 15 10 10 32 11 11 34 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 7 9 25 25 8 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 4 5 5 12 13 13 17 26 26 18 27 27 14 28 28 15 29 29 12 16 16 16 30 30 15 31 31 32 33 33 34 35 35 110.4489 110.4621 110.4609 127.5959 117.6691 114.7332 109.4296 111.0543 112.3363 110.8538 104.7584 108.2432 111.6062 110.6082 112.4696 110.4277 105.3112 106.1713 111.6124 110.982 111.0881 110.4593 105.5219 106.9457 127.1594 122.6166 110.2233 119.3333 119.2311 121.4356 123.9842 117.5179 118.4948 123.9842 117.5309 118.4821 119.281 120.514 120.2049 119.284 125.199 115.5169 120.0201 119.9792 120.0007 119.9953 120.0835 119.9212 120.0034 120.8139 119.1828 120.409 121.5668 118.0241 120.4077 121.5646 118.0277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 25 25 8 8 25 25 3 3 19 19 20 20 3 3 21 21 22 22 3 3 23 23 24 24 4 4 13 13 4 4 12 12 6 6 26 26 7 7 27 27 9 9 28 28 9 9 29 29 1 1 12 12 13 13 30 30 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 19 20 8 19 20 10 21 22 10 21 22 11 23 24 11 23 24 2 5 2 5 12 13 12 13 2 4 2 4 2 4 17 26 17 26 17 26 18 27 18 27 18 27 14 28 14 28 15 29 15 29 32 33 32 33 34 35 34 35 1 16 1 16 16 30 16 30 15 31 15 31 14 31 14 31 -60.0015 62.7006 -175.9121 177.4964 -59.8015 61.5858 177.5006 -59.1325 59.3912 -59.9966 63.3703 -178.106 -57.4987 66.1853 -174.9685 -179.9938 -56.3099 62.5364 -0.2894 179.9991 -179.7796 0.509 179.937 -0.0042 -0.5601 179.4986 -30.002 149.7249 -152.8235 26.9035 90.6395 -89.6336 119.2019 -61.4474 -4.2674 175.0833 -118.4789 60.8719 119.1951 -61.4263 -4.7838 174.5948 -120.0282 59.3504 -179.9407 0.0381 -0.0008 179.9781 179.9336 -0.0689 -0.0064 179.9911 179.6961 -0.407 0.3513 -179.7518 179.7186 -0.397 0.3455 -179.7701 179.9967 -0.0015 0.0178 -179.9805 0.016 -179.9981 -179.9818 0.0041 -179.9871 0.0042 0.0111 -179.9976 -0.0184 179.9902 179.9957 0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 178 210 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 35 35 35 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= 10731 NPrTT= 53729 LenC2= 9117 LenP2D= 29026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.44D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00405 0.00475 0.00796 0.00873 0.00934 0.01300 0.01503 0.01631 0.01704 0.01738 0.01781 0.02032 0.02156 0.02157 0.02157 0.02159 0.02182 0.02217 0.02231 0.02282 0.02910 0.02917 0.02923 0.03055 0.03662 0.04858 0.05021 0.05153 0.06544 0.06642 0.06654 0.09790 0.10028 0.10298 0.13031 0.13334 0.13436 0.15435 0.15722 0.15989 0.15994 0.16000 0.16000 0.16000 0.16001 0.16007 0.16025 0.16029 0.18510 0.20069 0.21394 0.21895 0.21996 0.22004 0.22235 0.22694 0.23115 0.23505 0.23994 0.25001 0.25067 0.25940 0.29189 0.30860 0.32651 0.33213 0.33625 0.33840 0.33959 0.34072 0.34121 0.34402 0.35083 0.35124 0.35152 0.35176 0.35235 0.35334 0.35455 0.35477 0.35486 0.35547 0.35948 0.36990 0.38014 0.38348 0.42517 0.43158 0.44762 0.45541 0.46472 0.46757 0.47717 0.48824 0.55582 0.57689 0.59902 0.89876 RFO step: Lambda=-4.78499572D-08. 1 2 3 0.00182285 0.00000254 0.00000000 0.00000160 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.45297 2.38284 2.75685 2.80433 2.80389 2.64758 2.68715 1.93515 2.92443 2.12838 2.09498 2.86187 2.11485 2.09083 2.86262 2.11627 2.09320 2.68855 2.68655 2.56338 2.07719 2.56432 2.07807 2.65187 2.07066 2.66603 2.06104 2.65958 2.67265 2.06961 2.06550 2.07045 2.07457 2.07045 2.07463 2.00116 1.98320 1.99366 2.24794 2.01974 2.01546 1.98167 1.97665 1.88234 1.89081 1.87301 1.85214 1.95115 1.95960 1.86851 1.91806 1.88405 1.87881 1.95426 1.96478 1.85901 1.91581 1.90271 1.86328 2.16191 2.16899 1.95206 2.04249 2.14943 2.09127 2.18036 1.99765 2.10486 2.17918 2.00351 2.10043 2.07754 2.11044 2.09520 2.08023 2.08369 2.11926 2.06515 2.07953 2.13850 2.12702 2.07848 2.07769 2.05180 2.11024 2.12114 2.12190 2.12275 2.03849 2.12257 2.12161 2.03892 -1.15965 1.00638 3.05052 2.78611 -1.33105 0.71309 2.79424 -1.32391 0.73436 -1.15636 1.00867 3.06694 -1.13924 1.02917 3.06554 2.80300 -1.31178 0.72459 -0.05307 3.06640 3.09970 -0.06402 -3.12116 0.01974 0.00928 -3.13300 -0.27695 2.88687 -2.48883 0.67499 1.80142 -1.31794 2.26859 -0.89984 0.08044 -3.08799 -1.96402 1.15074 2.26465 -0.88936 0.06917 -3.08484 -1.96609 1.16309 3.14053 0.00064 -0.00040 -3.14029 -3.13989 0.00243 0.00100 -3.13987 3.09691 -0.03456 -0.01630 3.13541 3.10416 -0.02313 -0.02438 3.13152 -3.14071 -0.00037 -0.00080 3.13954 -0.00087 3.14108 3.13999 -0.00125 3.14084 -0.00070 0.00051 -3.14103 0.00012 -3.14152 3.14136 -0.00029 -0.00005 -0.00003 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00013 0.00036 0.00003 0.00006 0.00003 0.00005 0.00001 0.00011 -0.00011 0.00001 0.00000 0.00006 0.00003 0.00016 -0.00001 -0.00001 -0.00006 -0.00006 0.00002 0.00003 -0.00001 0.00002 0.00007 0.00001 0.00007 0.00000 -0.00002 0.00006 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00020 -0.00057 -0.00013 -0.00009 0.00004 0.00005 -0.00009 -0.00011 -0.00010 0.00018 -0.00010 0.00022 -0.00001 0.00006 0.00002 -0.00001 0.00006 -0.00012 -0.00012 -0.00002 0.00004 -0.00002 0.00008 0.00006 0.00007 0.00000 -0.00007 0.00006 -0.00011 0.00005 0.00015 -0.00008 -0.00007 0.00014 -0.00022 0.00008 -0.00001 0.00005 -0.00004 0.00000 0.00027 -0.00027 0.00000 0.00001 -0.00001 -0.00005 0.00003 0.00002 0.00002 0.00003 -0.00005 -0.00011 0.00008 0.00004 -0.00010 0.00009 0.00001 0.00005 0.00015 0.00029 0.00105 0.00115 0.00129 0.00156 0.00157 0.00147 0.00034 0.00036 0.00026 -0.00116 -0.00129 -0.00121 -0.00013 -0.00026 -0.00018 0.00026 0.00022 0.00038 0.00034 -0.00014 -0.00008 -0.00026 -0.00021 -0.00020 -0.00017 -0.00015 -0.00011 -0.00044 -0.00040 0.00137 0.00119 0.00131 0.00113 0.00143 0.00125 0.00133 0.00128 0.00146 0.00140 0.00135 0.00130 0.00010 0.00010 0.00005 0.00004 -0.00012 -0.00019 -0.00006 -0.00013 -0.00022 -0.00030 -0.00002 -0.00011 -0.00004 -0.00017 0.00002 -0.00011 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00010 0.00010 -0.00003 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00011 0.00002 0.00000 -0.00002 0.00007 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00002 -0.00007 0.00003 0.00002 0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00013 -0.00013 -0.00007 0.00003 0.00000 -0.00003 0.00012 -0.00013 -0.00004 -0.00005 0.00009 0.00002 0.00005 0.00003 -0.00009 0.00001 -0.00008 0.00008 0.00001 0.00000 0.00009 0.00001 -0.00003 -0.00009 -0.00006 0.00009 -0.00003 -0.00005 0.00008 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00005 -0.00003 -0.00002 -0.00002 -0.00009 0.00011 0.00001 0.00004 -0.00005 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00013 0.00005 -0.00003 0.00051 0.00043 0.00035 0.00069 0.00076 0.00082 0.00028 0.00035 0.00041 0.00035 0.00038 0.00033 0.00076 0.00079 0.00074 0.00004 0.00002 -0.00004 -0.00006 -0.00021 -0.00026 -0.00012 -0.00018 0.00101 0.00104 0.00114 0.00116 0.00110 0.00112 0.00108 0.00069 0.00100 0.00061 0.00094 0.00055 0.00111 0.00055 0.00109 0.00053 0.00121 0.00065 -0.00008 -0.00008 -0.00003 -0.00003 0.00010 0.00014 0.00005 0.00009 -0.00040 -0.00013 0.00002 0.00028 -0.00079 -0.00003 -0.00020 0.00056 0.00002 0.00000 0.00002 0.00001 -0.00005 -0.00002 -0.00009 -0.00006 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00014 -0.00011 0.00037 0.00001 0.00013 0.00004 0.00006 -0.00001 0.00012 -0.00011 0.00000 -0.00003 0.00009 0.00001 0.00009 0.00002 0.00000 -0.00005 -0.00004 -0.00001 0.00005 -0.00003 0.00004 0.00005 0.00001 0.00005 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00033 -0.00069 -0.00020 -0.00006 0.00004 0.00002 0.00004 -0.00024 -0.00013 0.00013 -0.00001 0.00024 0.00003 0.00009 -0.00007 0.00000 -0.00002 -0.00004 -0.00011 -0.00002 0.00013 -0.00001 0.00005 -0.00003 0.00001 0.00009 -0.00010 0.00000 -0.00002 0.00002 0.00012 -0.00007 -0.00006 0.00012 -0.00023 0.00011 0.00004 0.00002 -0.00006 -0.00002 0.00017 -0.00016 0.00001 0.00005 -0.00006 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00004 -0.00011 0.00007 0.00004 -0.00008 0.00007 0.00000 0.00018 0.00019 0.00026 0.00156 0.00158 0.00164 0.00224 0.00234 0.00230 0.00062 0.00071 0.00067 -0.00080 -0.00091 -0.00088 0.00064 0.00053 0.00056 0.00030 0.00024 0.00034 0.00028 -0.00034 -0.00034 -0.00038 -0.00039 0.00081 0.00087 0.00099 0.00106 0.00066 0.00072 0.00245 0.00188 0.00231 0.00174 0.00237 0.00180 0.00244 0.00182 0.00255 0.00194 0.00256 0.00194 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00062 -0.00043 -0.00001 0.00018 -0.00083 -0.00019 -0.00018 0.00046 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00005 -0.00002 -0.00003 0.00000 0.00004 0.00001 0.00002 -0.00001 3.45283 2.38273 2.75722 2.80434 2.80402 2.64763 2.68720 1.93515 2.92455 2.12827 2.09498 2.86185 2.11494 2.09083 2.86272 2.11629 2.09321 2.68850 2.68651 2.56337 2.07724 2.56429 2.07810 2.65193 2.07067 2.66608 2.06104 2.65958 2.67267 2.06960 2.06552 2.07045 2.07457 2.07045 2.07463 2.00083 1.98250 1.99346 2.24788 2.01977 2.01548 1.98171 1.97641 1.88221 1.89095 1.87300 1.85238 1.95119 1.95969 1.86844 1.91806 1.88402 1.87877 1.95415 1.96476 1.85913 1.91580 1.90276 1.86325 2.16191 2.16908 1.95196 2.04249 2.14940 2.09129 2.18048 1.99759 2.10480 2.17930 2.00328 2.10054 2.07758 2.11047 2.09514 2.08021 2.08386 2.11911 2.06516 2.07958 2.13844 2.12701 2.07848 2.07770 2.05183 2.11025 2.12110 2.12179 2.12282 2.03853 2.12249 2.12168 2.03892 -1.15947 1.00657 3.05078 2.78768 -1.32947 0.71474 2.79649 -1.32157 0.73666 -1.15574 1.00938 3.06761 -1.14004 1.02826 3.06466 2.80364 -1.31125 0.72515 -0.05277 3.06664 3.10004 -0.06374 -3.12150 0.01940 0.00890 -3.13339 -0.27614 2.88774 -2.48784 0.67604 1.80208 -1.31722 2.27104 -0.89796 0.08275 -3.08626 -1.96164 1.15253 2.26709 -0.88754 0.07172 -3.08290 -1.96353 1.16503 3.14055 0.00065 -0.00037 -3.14028 -3.13990 0.00239 0.00098 -3.13992 3.09629 -0.03499 -0.01631 3.13559 3.10333 -0.02332 -0.02455 3.13198 -3.14069 -0.00037 -0.00077 3.13954 -0.00088 3.14108 3.14000 -0.00122 3.14079 -0.00072 0.00048 -3.14103 0.00016 -3.14151 3.14138 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.009411 0.001822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.929209e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 14 8 5 6 7 8 9 25 8 19 20 10 21 22 11 23 24 12 13 17 26 18 27 14 28 15 29 16 16 30 31 32 33 34 35 1.8272 1.2609 1.4589 1.484 1.4838 1.401 1.422 1.024 1.5475 1.1263 1.1086 1.5144 1.1191 1.1064 1.5148 1.1199 1.1077 1.4227 1.4217 1.3565 1.0992 1.357 1.0997 1.4033 1.0957 1.4108 1.0907 1.4074 1.4143 1.0952 1.093 1.0956 1.0978 1.0956 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 8 8 9 3 3 3 8 8 19 3 3 3 10 10 21 3 3 3 11 11 23 2 2 4 4 4 12 6 6 17 7 7 18 9 9 14 9 9 15 1 1 12 13 13 16 14 14 15 10 10 32 11 11 34 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 7 9 25 25 8 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 4 5 5 12 13 13 17 26 26 18 27 27 14 28 28 15 29 29 12 16 16 16 30 30 15 31 31 32 33 33 34 35 35 114.6581 113.6289 114.2285 128.7972 115.7224 115.4775 113.5416 113.2538 107.8504 108.3357 107.3154 106.12 111.7928 112.2766 107.0578 109.897 107.948 107.648 111.9707 112.5735 106.5133 109.7679 109.0175 106.7581 123.868 124.2742 111.8447 117.0259 123.1531 119.821 124.9253 114.4572 120.5996 124.8578 114.7927 120.3457 119.0344 120.9195 120.0461 119.1886 119.3865 121.4249 118.3246 119.148 122.5273 121.8692 119.0879 119.0428 117.5596 120.908 121.5324 121.5761 121.6246 116.7969 121.6142 121.5594 116.8216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 25 25 8 8 25 25 3 3 19 19 20 20 3 3 21 21 22 22 3 3 23 23 24 24 4 4 13 13 4 4 12 12 6 6 26 26 7 7 27 27 9 9 28 28 9 9 29 29 1 1 12 12 13 13 30 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 19 20 8 19 20 10 21 22 10 21 22 11 23 24 11 23 24 2 5 2 5 12 13 12 13 2 4 2 4 2 4 17 26 17 26 17 26 18 27 18 27 18 27 14 28 14 28 15 29 15 29 32 33 32 33 34 35 34 35 1 16 1 16 16 30 16 30 15 31 15 31 14 31 14 -66.443 57.6611 174.7817 159.6325 -76.2634 40.8572 160.0984 -75.8544 42.0755 -66.2547 57.7925 175.7225 -65.2734 58.967 175.6424 160.6 -75.1595 41.5158 -3.0407 175.6918 177.5996 -3.668 -178.8293 1.1312 0.5318 -179.5078 -15.868 165.4056 -142.5997 38.674 103.2139 -75.5125 129.9807 -51.557 4.6086 -176.9291 -112.5299 65.9324 129.7547 -50.9565 3.9631 -176.7481 -112.6489 66.64 179.9392 0.0364 -0.0227 -179.9254 -179.9024 0.1392 0.057 -179.9014 177.4399 -1.9804 -0.9339 179.6458 177.8551 -1.3252 -1.3968 179.4229 -179.9495 -0.0213 -0.0459 179.8823 -0.0497 179.9708 179.9079 -0.0716 179.9568 -0.0401 0.0291 -179.9677 0.0071 -179.9961 179.9866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.61559999999986 AuxInfo=1/0/N:17,18,10,11,15,16,13,6,7,12,5,14,9,8,1,4,3,2/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,18.1/rA:35ClO1NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s4s5;s4;s6;s7;s9;s9;s1s12;s13;s14s15;s10;s11;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.973853 0.000000 8.666339 2.759088 0.000000 5.118367 2.347788 3.593431 0.000000 7.445119 2.412621 1.462529 2.390004 0.000000 8.589860 3.020923 1.462491 3.831368 2.402591 0.000000 9.742658 4.184158 1.462443 4.746779 2.402742 2.402694 0.000000 6.441288 1.226793 2.433897 1.393501 1.518873 2.847962 3.741136 0.000000 3.985637 3.001376 4.872958 1.415213 3.771500 4.923268 6.111995 2.520117 0.000000 9.974741 4.084116 2.448534 5.281110 3.742376 1.497755 2.878380 4.202509 6.298305 0.000000 10.132993 4.708515 2.448606 5.189484 2.853726 3.742990 1.497784 4.234868 6.567904 4.258206 0.000000 2.703749 4.368886 5.981742 2.416898 4.770173 6.003065 7.097551 3.742916 1.384977 7.421186 7.511222 0.000000 4.510948 2.832750 5.275340 2.415709 4.426652 5.228389 6.654261 2.943602 1.385063 6.424889 7.150158 2.416088 0.000000 1.721184 5.323189 7.229211 3.691152 6.078785 7.159450 8.413719 4.915432 2.398624 8.513390 8.843077 1.394834 2.789764 0.000000 4.000172 4.156109 6.656460 3.690339 5.813061 6.523467 8.043222 4.337790 2.398667 7.660370 8.538470 2.789831 1.394755 2.416103 0.000000 2.703193 5.237337 7.518343 4.184858 6.516915 7.383621 8.828933 5.154129 2.769645 8.618734 9.297497 2.415925 2.415943 1.394826 1.395002 0.000000 10.786548 5.350468 3.507553 6.290275 4.752106 2.504692 3.522920 5.347247 7.310246 1.337917 4.952238 8.323806 7.524082 9.420768 8.722084 9.599308 0.000000 10.272895 5.636399 3.507583 5.637684 3.504090 4.740502 2.504723 4.950021 7.024979 5.382263 1.337924 7.779133 7.794910 9.145561 9.158944 9.763530 5.932435 0.000000 7.164869 3.257909 2.120511 2.467365 1.097432 2.691757 2.668740 2.167507 3.857773 4.091448 3.220117 4.599732 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0.16737 0.21318 1.17423 0.81413 0.73438 0.65444 0.94040 0.83865 0.90356 0.16445 0.05657 0.16927 1.17425 0.81413 0.73570 0.64215 0.86069 0.90172 0.91545 0.10982 0.11632 0.16812 1.17447 0.81398 0.78725 0.25277 0.89293 0.80612 0.81057 0.09921 0.10500 0.08819 1.17433 0.81404 0.77050 0.23931 0.83278 0.87490 0.90018 -0.11766 0.00799 -0.04416 1.17446 0.81404 0.76345 0.44125 0.83646 0.80714 0.94532 0.08153 0.14084 0.07571 1.17446 0.81403 0.76232 0.44590 0.73953 0.91705 0.93248 0.23753 -0.02507 0.08398 1.17424 0.81405 0.74256 0.52948 0.90830 0.87577 0.88662 0.06768 0.23160 0.21773 1.17427 0.81407 0.75132 0.53398 0.95318 0.84236 0.86842 0.06814 0.16950 0.18076 1.17436 0.81398 0.75424 0.59370 0.87515 0.87268 0.85519 -0.03608 0.13015 0.08921 1.17439 0.81406 0.75685 0.52508 0.92402 0.83966 0.85716 -0.03629 0.19775 0.16959 1.17433 0.81409 0.75168 0.50388 0.94994 0.83955 0.85093 0.17870 0.10138 0.06530 1.17443 0.81424 0.75698 0.56677 0.86404 0.83224 0.93178 0.22138 0.25855 0.17000 1.17443 0.81423 0.75661 0.56693 0.75532 0.93862 0.93413 0.28183 0.14103 0.22753 0.52017 0.28708 0.51205 0.20702 0.51980 0.29354 0.51538 0.22573 0.51950 0.29565 0.51494 0.23478 0.49928 0.19634 0.51836 0.22755 0.51867 0.23121 0.51600 0.23375 0.50979 0.17223 0.51910 0.24168 0.51585 0.22971 0.51799 0.25963 0.51866 0.25524 0.51788 0.25875 0.51858 0.25489 1.0674 1.5252 2.0360 2.7588 -118.1821 -110.4049 -114.6537 4.5937 7.0992 2.6046 -3.7686 4.0087 -0.2402 4.5937 7.0992 2.6046 101.0263 -10.5850 -34.9934 34.7465 -53.1272 -47.6930 32.6739 -3.2707 -21.4158 -14.9299 -9326.7159 -1482.5200 -683.2477 146.8517 290.5582 127.4688 -11.4164 169.6095 -28.1637 -1703.5698 -1618.0560 -339.8153 13.4800 40.8101 58.8382 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 0 247.61559999999986 AuxInfo=1/0/N:17,18,10,11,15,16,13,6,7,12,5,14,9,8,1,4,3,2/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,18.1/rA:35ClO1NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s4s5;s4;s6;s7;s9;s9;s1s12;s13;s14s15;s10;s11;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.102731 0.000000 8.905685 2.874199 0.000000 5.201446 2.349877 3.725171 0.000000 7.548226 2.486502 1.458864 2.443627 0.000000 9.273090 3.207824 1.483987 4.245516 2.477285 0.000000 9.981783 4.266539 1.483755 4.902220 2.462723 2.492176 0.000000 6.556256 1.260944 2.515282 1.401041 1.547540 3.093743 3.822898 0.000000 4.111232 2.995877 5.030956 1.421977 3.832854 5.421341 6.271776 2.545876 0.000000 10.594737 4.021946 2.482829 5.553066 3.780168 1.514438 3.053775 4.277911 6.631555 0.000000 10.164053 4.663991 2.485575 5.249629 3.022180 3.803172 1.514835 4.248056 6.551353 4.245971 0.000000 2.782316 4.393937 6.144965 2.425836 4.819003 6.555900 7.273980 3.774427 1.422717 7.864425 7.517506 0.000000 4.637952 2.919959 5.535566 2.500847 4.589011 5.795721 6.883118 3.078949 1.421659 6.773693 7.141466 2.461076 0.000000 1.827231 5.370279 7.423367 3.712198 6.147090 7.765854 8.605069 4.971079 2.435438 9.003512 8.814897 1.403311 2.810778 0.000000 4.102839 4.282519 6.945463 3.768757 5.980114 7.156582 8.291773 4.484764 2.442900 8.095286 8.510432 2.817193 1.410802 2.413062 0.000000 2.797252 5.365401 7.804688 4.271667 6.672698 8.063058 9.088633 5.296012 2.851134 9.142427 9.289478 2.464537 2.469331 1.407387 1.414306 0.000000 11.707125 5.336134 3.630670 6.752051 4.936736 2.546720 3.859324 5.542588 7.838083 1.356483 5.130595 9.019712 8.003271 10.162215 9.297659 10.322945 0.000000 10.460131 5.724270 3.631794 5.886842 3.830431 4.955736 2.546731 5.123995 7.183167 5.507456 1.356980 7.965197 7.928219 9.278785 9.255048 9.890780 6.292374 0.000000 7.297422 3.289528 2.166618 2.556368 1.126292 2.785751 2.914068 2.181752 3.953914 4.251172 3.671239 4.691250 4.939438 6.070976 6.268902 6.777992 5.228054 4.249255 0.000000 7.648094 3.066881 2.085386 2.806595 1.108616 3.407761 2.553402 2.155263 4.135376 4.555009 2.531882 5.004678 4.950792 6.330426 6.296487 6.916549 5.710300 3.086036 1.786317 0.000000 9.465032 4.088009 2.171127 4.651067 2.914417 1.119129 2.783069 3.730625 5.866558 2.167854 4.250735 6.841979 6.412295 8.091349 7.746500 8.523661 2.673995 5.221051 2.787556 3.843591 0.000000 8.534978 2.556446 2.095147 3.679961 2.576344 1.106417 3.412919 2.609139 4.678345 2.133158 4.566540 5.855593 4.925453 6.974554 6.237876 7.175254 3.188933 5.721174 2.880471 3.628353 1.796493 0.000000 10.011889 4.950923 2.175170 5.140947 2.769933 2.923614 1.119883 4.280467 6.557637 3.687158 2.167111 7.398945 7.348748 8.777283 8.743750 9.408310 4.268847 2.670877 2.781773 2.857646 2.778898 3.852389 0.000000 10.924367 4.806757 2.088725 5.777173 3.380095 2.569718 1.107674 4.587796 7.106273 2.557564 2.148303 8.185098 7.587535 9.487331 8.995047 9.882951 3.112716 3.203789 3.838155 3.599096 2.861601 3.613706 1.787851 0.000000 5.139363 3.220358 3.892240 1.024038 2.476335 4.488487 4.863386 2.063236 2.079285 5.911156 5.213489 2.532291 3.382475 3.931014 4.522175 4.771376 7.031292 5.657028 2.206393 2.702626 4.686522 4.090327 4.887881 5.826965 0.000000 10.695011 3.762514 2.745564 5.647679 4.010972 2.209109 3.380918 4.285919 6.625878 1.099203 4.251862 7.948992 6.585952 9.019654 7.877040 9.026152 2.136887 5.590697 4.716923 4.663030 3.120211 2.566773 4.246764 2.898985 6.145858 0.000000 10.271097 4.390860 2.750600 5.349718 3.344011 4.043135 2.213834 4.243109 6.529823 4.271314 1.099666 7.605200 6.921051 8.819828 8.256386 9.143155 5.265744 2.135053 4.226096 2.864943 4.726589 4.678266 3.122954 2.593331 5.503018 3.992703 0.000000 2.895131 4.912582 6.182062 2.652079 4.777326 6.657559 7.163825 4.049914 2.197007 8.063132 7.408778 1.095744 3.460432 2.170195 3.912804 3.449026 9.165970 7.705027 4.443688 4.882737 6.799322 6.083061 7.132202 8.136077 2.309118 8.260021 7.641338 0.000000 5.728522 2.204103 5.030295 2.745019 4.327935 5.232395 6.415272 2.786551 2.175394 6.032249 6.691077 3.445492 1.090656 3.901394 2.187325 3.460718 7.278250 7.612636 4.869607 4.757138 5.983674 4.355852 7.012366 7.007527 3.750756 5.728079 6.360305 4.359091 0.000000 4.965635 4.716108 7.522437 4.660256 6.701692 7.661090 8.898569 5.164491 3.432704 8.440219 9.104195 3.912381 2.166125 3.407034 1.095188 2.168778 9.627840 9.927884 7.092124 7.042550 8.331362 6.706967 9.442716 9.517919 5.494354 8.116417 8.743867 5.007985 2.512015 0.000000 2.933568 6.382198 8.882458 5.364377 7.764039 9.111225 10.174504 6.375204 3.944123 10.155632 10.356217 3.451870 3.463119 2.180767 2.193594 1.093016 11.324226 10.948087 7.865245 7.995854 9.573066 8.196269 10.501301 10.959083 5.841968 10.012832 10.180563 4.344825 4.370728 2.517739 0.000000 12.636827 6.057682 4.519862 7.674070 5.879900 3.543049 4.658679 6.412412 8.708064 2.144039 5.779094 9.941708 8.752867 11.042300 10.014441 11.111679 1.095633 6.954678 6.260616 6.596983 3.767022 4.104843 5.153899 3.775044 8.018056 2.489802 5.784676 10.146344 7.947840 10.252869 12.088214 0.000000 11.803894 5.883681 3.982527 6.980739 5.165750 2.816171 4.100022 5.898833 8.108925 2.146378 5.504834 9.182333 8.414072 10.359600 9.706401 10.630667 1.097814 6.535610 5.223373 5.977756 2.478957 3.491658 4.220554 3.435539 7.128850 3.121890 5.835673 9.225254 7.793912 10.115937 11.639965 1.868188 0.000000 10.821663 6.294989 4.521152 6.467115 4.627971 5.901867 3.543645 5.761948 7.668720 6.382377 2.144880 8.417119 8.362259 9.671886 9.632122 10.253740 7.205427 1.095633 5.129961 3.744456 6.255306 6.609233 3.764045 4.124066 6.269144 6.329892 2.487034 8.177944 8.054783 10.274976 11.278791 7.793512 7.525577 0.000000 10.540983 6.267654 3.982695 6.130298 4.078931 5.177731 2.814332 5.505870 7.473607 5.855896 2.146180 8.127703 8.363756 9.483567 9.690109 10.221241 6.513022 1.097847 4.206776 3.418805 5.209412 5.986477 2.473280 3.497881 5.733113 6.127939 3.120423 7.732542 8.141958 10.439966 11.287463 7.250090 6.573403 1.868462 0.000000 0.7106482 0.1269769 0.1161499 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 53729 LenC2= 8999 LenP2D= 28413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.39D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1186.95356812478 -1186.92391547867 0.029652646109 -1187.19162025835 -0.267704779680 -1187.13977270394 0.051847554405 -1187.31619536897 -0.176422665027 -1187.33752122599 -0.021325857018 -1187.33910683058 -0.001585604592 -1187.33935113421 -0.000244303630 -1187.33936987198 -0.000018737770 -1187.33937208198 -0.000002210001 -1187.33950282368 -0.000130741696 -1187.33950301793 -0.000000194254 -1187.33950300678 0.000000011152 -1187.33950325410 -0.000000247318 -1187.33950326919 -0.000000015094 -1187.33950327011 -0.000000000924 -1187.33950327016 -0.000000000048 -1187.33950327017 -0.000000000013 -1187.33950327 18 1.183640924228e+03 -5.439114779942e+03 1.741657809523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.19937816e-01 6.00055222e-01 8.01041238e-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 17 8 7 7 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 -0.032178755 0.017929758 0.026595180 -0.006955774 -0.029601005 -0.035513615 -0.003104784 0.004495472 -0.009061946 -0.011421132 0.000465778 0.001137948 0.001456948 -0.007927913 -0.013568583 0.002895486 -0.015599732 -0.002571257 0.011184909 0.007255369 -0.010997969 0.001026980 0.028358950 0.036073903 0.031362168 0.001978420 -0.006425443 -0.002035963 0.002051966 -0.003263827 -0.000778673 -0.004463639 -0.002106716 -0.009161354 0.011623299 0.014765953 -0.012097036 -0.024124534 -0.024238039 0.024097490 -0.012488401 -0.018723029 -0.001891610 0.000390842 0.001046949 -0.018424586 -0.007031842 -0.004058937 0.008546601 -0.006380187 0.007006760 0.001286116 0.012900765 0.002353827 -0.003274248 0.006429023 0.014220372 0.008594069 0.005919596 -0.001250100 0.001312193 0.001095022 0.014991109 -0.008149198 0.003729984 -0.006532776 0.001168617 0.004458008 0.013590199 0.000753265 -0.010402041 0.000622327 0.005192126 0.002102368 0.002925944 -0.001722641 0.000874694 -0.008861149 -0.000639047 -0.004602096 -0.007777687 0.000690263 0.004311078 0.004507351 0.012123846 0.003300200 0.000940744 -0.001435448 -0.003563405 -0.003691987 -0.006050400 0.000179104 0.001410211 0.005727951 -0.006003773 0.001362913 0.000349308 0.001906709 0.008512147 0.002422283 0.007908558 -0.001820685 -0.000869968 0.002523605 0.008399910 0.036073903 0.011490163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1187.36421920455 -1187.36443392903 -0.000214724475 -1187.36443332419 0.000000604833 -1187.36460897982 -0.000175655630 -1187.36460876898 0.000000210845 -1187.36460926480 -0.000000495826 -1187.36460936219 -0.000000097383 -1187.36460940668 -0.000000044489 -1187.36460940810 -0.000000001427 -1187.36460940839 -0.000000000287 -1187.36460940840 -0.000000000010 -1187.36460941 11 1.182369360432e+03 -5.370230092005e+03 1.708021580117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.705756 -18.750997 -14.056470 -14.000911 -10.018392 -9.974049 -9.973072 -9.945037 -9.928715 -9.928540 -9.925954 -9.921921 -9.920709 -9.911489 -9.911308 -9.905904 -9.900862 -9.895484 -9.184786 -7.010543 -6.996802 -6.996506 -0.965619 -0.878315 -0.852416 -0.811139 -0.762285 -0.718776 -0.713544 -0.697944 -0.677144 -0.657142 -0.628748 -0.596816 -0.574243 -0.552554 -0.520439 -0.505917 -0.501539 -0.493372 -0.462375 -0.453882 -0.441822 -0.432833 -0.420489 -0.409393 -0.404053 -0.402038 -0.391769 -0.389740 -0.377854 -0.374590 -0.364491 -0.356470 -0.342673 -0.339300 -0.332150 -0.328345 -0.326272 -0.309094 -0.303125 -0.300153 -0.273737 -0.272403 -0.241097 -0.229842 -0.227520 -0.215455 -0.209627 -0.173742 -0.065288 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1.094311 1.109348 1.118238 1.147701 1.168655 1.176887 1.193188 1.200542 1.241722 1.272121 1.277990 1.313634 1.353121 1.385996 1.400416 1.414603 1.459603 1.543314 1.725720 5.872079 5.904682 5.906909 8.804840 22.266489 22.403222 22.416979 22.440610 22.516179 22.548747 22.563091 22.624923 22.628610 22.630148 22.667356 22.679188 22.690813 22.759014 31.488740 31.533471 41.555230 217.706606 137.016891 29.116907 22.044525 22.049027 15.957568 15.956591 15.957257 15.956214 15.957692 15.953786 15.957668 15.955727 15.955080 15.954499 15.956531 15.956514 15.956976 15.956999 21.398069 20.479073 20.497531 20.497504 2.456542 2.097001 1.761502 1.984031 2.243855 1.504993 1.582767 1.637682 1.950058 1.672102 1.525626 1.653240 1.497614 1.615758 1.732671 1.315333 1.321114 1.326117 1.244742 1.300523 1.287789 1.198768 1.411484 1.271427 1.374483 1.240920 1.185342 1.569485 1.423358 1.241342 1.497349 1.668547 1.394644 1.483535 1.317745 1.371396 1.569906 1.209301 1.299824 1.701199 1.631498 2.392358 1.111148 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3.023622 2.779318 2.732221 2.776566 2.917194 2.774127 3.095446 2.779336 2.776974 2.728804 2.704812 2.765490 2.700014 2.921200 2.670119 2.704145 2.857532 2.884430 2.881206 2.913590 3.496332 3.323590 3.828052 5.104721 16.519261 16.523123 16.572918 34.860040 57.408666 57.397799 57.395706 57.403869 57.405560 57.407501 57.386811 57.401262 57.394099 57.396915 57.397199 57.392563 57.393919 57.382476 80.072295 80.072072 105.844237 561.920380 1.182369360432D+03 PT3537.300S Mon May 1 17:11:31 2017 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 Cl O N N 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 -0.010995 -0.196475 -0.030383 -0.464976 -0.527067 -0.450090 -0.438340 0.169504 0.547784 -0.080216 -0.082223 -0.448028 -0.355999 -0.122587 -0.222270 -0.229796 -0.590415 -0.590667 0.192756 0.280928 0.186660 0.258892 0.184851 0.250278 0.304385 0.254091 0.250125 0.250257 0.317982 0.239212 0.254438 0.222381 0.226104 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70576 -18.75100 -14.05647 -14.00091 -10.01839 -9.97405 -9.97307 -9.94504 -9.92871 -9.92854 -9.92595 -9.92192 -9.92071 -9.91149 -9.91131 -9.90590 -9.90086 -9.89548 -9.18479 -7.01054 -6.99680 -6.99651 -0.96562 -0.87831 -0.85242 -0.81114 -0.76228 -0.71878 -0.71354 -0.69794 -0.67714 -0.65714 -0.62875 -0.59682 -0.57424 -0.55255 -0.52044 -0.50592 -0.50154 -0.49337 -0.46237 -0.45388 -0.44182 -0.43283 -0.42049 -0.40939 -0.40405 -0.40204 -0.39177 -0.38974 -0.37785 -0.37459 -0.36449 -0.35647 -0.34267 -0.33930 -0.33215 -0.32834 -0.32627 -0.30909 -0.30312 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6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97459 1.01040 1.08737 0.93035 1.79183 1.79779 1.79793 0.22815 0.22801 0.22797 0.78433 0.85676 0.85894 0.75714 0.88343 0.88517 1.13252 0.85917 0.97479 0.86123 1.32510 1.02686 1.02647 0.43591 0.29388 0.28947 1.15933 0.83098 0.82477 0.74790 0.88956 0.91187 1.22732 0.03537 0.06121 0.41970 1.15914 0.83110 0.82247 0.75696 0.96824 1.08102 1.07078 0.10598 0.34138 0.32379 1.17426 0.81413 0.72522 0.69473 0.82729 0.91300 0.91781 0.05889 0.18880 0.18682 1.17431 0.81418 0.73421 0.66381 0.94286 0.80882 0.89441 0.16866 0.06337 0.15166 1.17431 0.81418 0.73359 0.65948 0.84673 0.89105 0.90734 0.12186 0.11254 0.14558 1.17457 0.81405 0.78988 0.27057 0.87392 0.79895 0.79436 0.09254 0.10119 0.09967 1.17441 0.81411 0.76808 0.29584 0.82017 0.87076 0.87543 -0.10843 -0.00267 -0.02172 1.17451 0.81409 0.76529 0.45015 0.84037 0.79330 0.93082 0.06553 0.13529 0.08919 1.17451 0.81409 0.76417 0.45294 0.73409 0.91631 0.91397 0.23869 -0.02417 0.07974 1.17430 0.81408 0.74402 0.54897 0.89719 0.86969 0.87539 0.05850 0.22739 0.22946 1.17434 0.81411 0.75166 0.55272 0.94830 0.83812 0.84172 0.08406 0.18173 0.17209 1.17452 0.81397 0.75290 0.62722 0.84288 0.83972 0.84718 -0.05497 0.10657 0.09266 1.17442 0.81411 0.75725 0.53117 0.91339 0.83877 0.84888 -0.06080 0.18812 0.18593 1.17437 0.81413 0.75197 0.52679 0.94853 0.83382 0.83937 0.16738 0.10612 0.09511 1.17446 0.81430 0.75493 0.58762 0.86233 0.82063 0.92483 0.19934 0.24352 0.20161 1.17446 0.81429 0.75518 0.58812 0.74738 0.92855 0.93088 0.28320 0.12316 0.23782 0.50834 0.29690 0.50644 0.22132 0.51159 0.29826 0.51046 0.24927 0.51131 0.30213 0.50920 0.25172 0.49668 0.19459 0.51208 0.23399 0.51234 0.23894 0.51136 0.23968 0.50470 0.18366 0.51438 0.25193 0.51113 0.23093 0.51264 0.26852 0.51264 0.27049 0.51247 0.26705 0.51249 0.26960 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 Cl O N N 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 -0.068010 -0.225402 -0.108006 -0.460877 -0.500962 -0.416294 -0.406662 0.190299 0.514021 -0.058555 -0.064363 -0.438986 -0.358850 -0.042643 -0.191257 -0.257595 -0.583577 -0.583046 0.194757 0.272245 0.190150 0.240273 0.186566 0.239076 0.308731 0.253924 0.248723 0.248956 0.311642 0.233684 0.257945 0.218842 0.216868 0.220476 0.217906 0.00000 6.16210095e-01 5.55147478e-01 7.74122287e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5662 1.4110 1.9676 2.8837 -121.1215 -112.9187 -111.4911 6.1910 8.7751 3.0371 -5.9444 2.2584 3.6860 6.1910 8.7751 3.0371 138.9845 -19.3783 -32.5454 46.3659 -65.7431 -45.9603 39.0594 -10.7157 -15.1584 -13.7033 -10279.3410 -1669.3973 -576.2417 409.1805 250.4251 355.7098 -15.8937 -0.1725 -26.1494 -1887.7586 -1706.1045 -345.7661 35.1372 -6.2079 126.2773 0 -1187.3646094 9.447E-9 2.075E-5 -4.419534,1.6790852,2.7404488,4.6028437,6.5240502,2.2580054 C01 [X(C14H17Cl1N2O1)] 0.6162101 0.5551475 0.7741223 @ 0.000035111 -0.000021803 -0.000019619 -0.000011299 0.000023389 0.000023329 0.000026844 -0.000076964 -0.000023365 0.000002417 0.000019235 0.000015855 -0.000016414 0.000059705 0.000051184 -0.000009706 0.000042658 -0.000040957 -0.000008082 -0.000018818 -0.000010042 -0.000007576 -0.000057362 -0.000045947 -0.000011664 -0.000004964 -0.000001699 0.000028644 0.000007218 0.000023624 -0.000021880 0.000049263 0.000004090 0.000023645 -0.000017905 -0.000013321 0.000020114 0.000002645 0.000002134 -0.000068389 0.000039508 0.000041902 -0.000017040 0.000000667 0.000000701 0.000019203 -0.000013608 -0.000007197 -0.000009949 -0.000006523 0.000002258 -0.000005674 -0.000009027 -0.000000590 0.000010749 -0.000007153 -0.000006653 0.000002144 -0.000004106 -0.000013565 0.000005237 0.000001339 0.000024334 -0.000000852 -0.000006616 0.000003464 -0.000003482 0.000005128 0.000010316 0.000014642 0.000006233 0.000008685 0.000002169 0.000003612 -0.000002839 0.000002534 0.000009688 -0.000014166 -0.000011566 -0.000015538 -0.000008344 -0.000001604 0.000004400 0.000006223 -0.000000398 -0.000006236 -0.000001398 -0.000000544 -0.000003624 0.000000824 -0.000006149 -0.000003310 0.000000418 -0.000004213 -0.000005863 -0.000004084 0.000003535 0.000002604 0.000002847 0.000014582 -0.000001595 -0.000007524 0.000004911 0.000003722 -0.000000879 247.61559999999986 AuxInfo=1/0/N:17,18,10,11,15,16,13,6,7,12,5,14,9,8,1,4,3,2/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,18.1/rA:35ClO1NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s4s5;s4;s6;s7;s9;s9;s1s12;s13;s14s15;s10;s11;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000030598 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H17ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.61559999999986 0 1 AuxInfo=1/0/N:17,18,10,11,15,16,13,6,7,12,5,14,9,8,1,4,3,2/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,18.1/rA:35ClO1NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s4s5;s4;s6;s7;s9;s9;s1s12;s13;s14s15;s10;s11;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14098.inp" -scrdir="/scratch/" chk=000030598-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 000030598 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 35 16 14 14 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 34.9688527 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 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 2 2 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 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| 0.000253 0.000060 0.081771 0.028768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.025665e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.4745556638 222 512 222 70 70 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 35 35 35 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 0 247.61559999999986 AuxInfo=1/0/N:17,18,10,11,15,16,13,6,7,12,5,14,9,8,1,4,3,2/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,18.1/rA:35ClO1NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s4s5;s4;s6;s7;s9;s9;s1s12;s13;s14s15;s10;s11;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.102731 0.000000 8.905685 2.874199 0.000000 5.201445 2.349877 3.725172 0.000000 7.548227 2.486503 1.458864 2.443627 0.000000 9.273090 3.207824 1.483986 4.245517 2.477284 0.000000 9.981783 4.266539 1.483756 4.902221 2.462723 2.492175 0.000000 6.556256 1.260944 2.515282 1.401042 1.547540 3.093743 3.822897 0.000000 4.111232 2.995876 5.030956 1.421976 3.832854 5.421340 6.271775 2.545876 0.000000 10.594737 4.021946 2.482829 5.553066 3.780167 1.514438 3.053775 4.277911 6.631554 0.000000 10.164053 4.663992 2.485576 5.249630 3.022181 3.803172 1.514835 4.248056 6.551353 4.245971 0.000000 2.782316 4.393937 6.144966 2.425836 4.819004 6.555901 7.273980 3.774428 1.422717 7.864425 7.517506 0.000000 4.637952 2.919958 5.535565 2.500847 4.589011 5.795721 6.883117 3.078949 1.421659 6.773692 7.141466 2.461077 0.000000 1.827231 5.370279 7.423367 3.712198 6.147090 7.765854 8.605069 4.971079 2.435438 9.003511 8.814898 1.403311 2.810778 0.000000 4.102839 4.282518 6.945462 3.768757 5.980114 7.156582 8.291773 4.484764 2.442899 8.095285 8.510432 2.817192 1.410802 2.413061 0.000000 2.797251 5.365401 7.804688 4.271667 6.672698 8.063058 9.088633 5.296012 2.851134 9.142427 9.289479 2.464536 2.469332 1.407386 1.414307 0.000000 11.707124 5.336134 3.630670 6.752052 4.936735 2.546720 3.859323 5.542588 7.838082 1.356483 5.130595 9.019712 8.003270 10.162214 9.297658 10.322945 0.000000 10.460132 5.724271 3.631795 5.886842 3.830431 4.955735 2.546732 5.123995 7.183167 5.507456 1.356979 7.965197 7.928219 9.278786 9.255048 9.890781 6.292374 0.000000 7.297422 3.289528 2.166618 2.556368 1.126292 2.785751 2.914069 2.181752 3.953913 4.251172 3.671240 4.691250 4.939438 6.070976 6.268901 6.777992 5.228054 4.249256 0.000000 7.648094 3.066881 2.085386 2.806595 1.108616 3.407761 2.553403 2.155263 4.135375 4.555009 2.531882 5.004679 4.950791 6.330426 6.296486 6.916549 5.710299 3.086037 1.786317 0.000000 9.465032 4.088009 2.171127 4.651067 2.914417 1.119129 2.783069 3.730625 5.866558 2.167855 4.250735 6.841979 6.412295 8.091349 7.746500 8.523661 2.673995 5.221051 2.787556 3.843591 0.000000 8.534978 2.556446 2.095146 3.679962 2.576344 1.106417 3.412919 2.609139 4.678345 2.133158 4.566540 5.855594 4.925453 6.974554 6.237875 7.175254 3.188932 5.721174 2.880471 3.628352 1.796493 0.000000 10.011889 4.950923 2.175170 5.140947 2.769933 2.923613 1.119883 4.280467 6.557637 3.687158 2.167111 7.398946 7.348748 8.777283 8.743749 9.408310 4.268847 2.670878 2.781773 2.857647 2.778898 3.852389 0.000000 10.924366 4.806757 2.088725 5.777173 3.380094 2.569717 1.107674 4.587795 7.106273 2.557564 2.148302 8.185098 7.587535 9.487331 8.995047 9.882950 3.112717 3.203789 3.838155 3.599095 2.861601 3.613706 1.787851 0.000000 5.139363 3.220358 3.892240 1.024038 2.476336 4.488488 4.863387 2.063236 2.079285 5.911157 5.213490 2.532291 3.382475 3.931014 4.522174 4.771375 7.031292 5.657029 2.206394 2.702626 4.686523 4.090327 4.887881 5.826965 0.000000 10.695011 3.762514 2.745564 5.647680 4.010972 2.209109 3.380918 4.285919 6.625878 1.099202 4.251863 7.948992 6.585951 9.019654 7.877040 9.026152 2.136887 5.590697 4.716924 4.663030 3.120212 2.566773 4.246765 2.898986 6.145859 0.000000 10.271097 4.390861 2.750601 5.349719 3.344011 4.043136 2.213834 4.243109 6.529823 4.271314 1.099666 7.605200 6.921051 8.819828 8.256386 9.143155 5.265744 2.135053 4.226097 2.864943 4.726590 4.678267 3.122955 2.593332 5.503018 3.992703 0.000000 2.895131 4.912582 6.182062 2.652079 4.777327 6.657559 7.163826 4.049915 2.197008 8.063132 7.408779 1.095744 3.460432 2.170196 3.912805 3.449026 9.165970 7.705027 4.443688 4.882737 6.799323 6.083061 7.132202 8.136077 2.309118 8.260022 7.641339 0.000000 5.728522 2.204102 5.030295 2.745020 4.327935 5.232396 6.415272 2.786551 2.175394 6.032249 6.691077 3.445493 1.090656 3.901394 2.187325 3.460718 7.278250 7.612636 4.869607 4.757138 5.983674 4.355852 7.012366 7.007526 3.750755 5.728078 6.360305 4.359091 0.000000 4.965635 4.716107 7.522436 4.660256 6.701692 7.661090 8.898568 5.164491 3.432704 8.440218 9.104195 3.912380 2.166125 3.407033 1.095188 2.168778 9.627839 9.927883 7.092124 7.042549 8.331362 6.706966 9.442716 9.517918 5.494353 8.116416 8.743866 5.007985 2.512015 0.000000 2.933568 6.382197 8.882458 5.364377 7.764040 9.111226 10.174504 6.375204 3.944124 10.155632 10.356217 3.451870 3.463119 2.180767 2.193594 1.093016 11.324225 10.948087 7.865245 7.995854 9.573066 8.196269 10.501301 10.959083 5.841968 10.012831 10.180564 4.344826 4.370728 2.517739 0.000000 12.636827 6.057682 4.519862 7.674070 5.879899 3.543048 4.658679 6.412412 8.708064 2.144038 5.779094 9.941708 8.752866 11.042300 10.014441 11.111679 1.095632 6.954678 6.260616 6.596982 3.767022 4.104842 5.153899 3.775044 8.018057 2.489802 5.784677 10.146344 7.947840 10.252869 12.088214 0.000000 11.803894 5.883681 3.982526 6.980739 5.165749 2.816171 4.100022 5.898832 8.108924 2.146378 5.504834 9.182333 8.414071 10.359599 9.706400 10.630667 1.097815 6.535609 5.223373 5.977756 2.478957 3.491658 4.220553 3.435539 7.128850 3.121890 5.835673 9.225253 7.793911 10.115936 11.639965 1.868187 0.000000 10.821663 6.294989 4.521153 6.467115 4.627970 5.901866 3.543645 5.761948 7.668720 6.382377 2.144879 8.417119 8.362259 9.671886 9.632121 10.253740 7.205427 1.095633 5.129961 3.744456 6.255306 6.609233 3.764045 4.124065 6.269143 6.329893 2.487034 8.177944 8.054783 10.274975 11.278791 7.793511 7.525576 0.000000 10.540983 6.267655 3.982695 6.130298 4.078931 5.177730 2.814332 5.505870 7.473607 5.855896 2.146179 8.127704 8.363756 9.483567 9.690109 10.221241 6.513022 1.097847 4.206776 3.418806 5.209412 5.986477 2.473280 3.497880 5.733114 6.127939 3.120423 7.732543 8.141958 10.439966 11.287464 7.250089 6.573403 1.868462 0.000000 C14H17ClN2O 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 0 247.61559999999986 AuxInfo=1/0/N:17,18,10,11,15,16,13,6,7,12,5,14,9,8,1,4,3,2/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,18.1/rA:35ClO1NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s4s5;s4;s6;s7;s9;s9;s1s12;s13;s14s15;s10;s11;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7106482 0.1269769 0.1161499 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= 10731 NPrTT= 53729 LenC2= 8999 LenP2D= 28413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.39D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1187.00644409741 -1186.90924970671 0.097194390704 -1187.21066707240 -0.301417365694 -1187.16452226836 0.046144804043 -1187.32103150647 -0.156509238107 -1187.36326508041 -0.042233573940 -1187.36410007769 -0.000834997286 -1187.36453991595 -0.000439838256 -1187.36456903907 -0.000029123119 -1187.36457050242 -0.000001463356 -1187.36461515571 -0.000044653287 -1187.36461527986 -0.000000124150 -1187.36461529030 -0.000000010436 -1187.36461552018 -0.000000229883 -1187.36461553190 -0.000000011719 -1187.36461553292 -0.000000001023 -1187.36461553310 -0.000000000179 -1187.36461553307 0.000000000028 -1187.36461553 18 1.182369437455e+03 -5.370230302233e+03 1.708021693581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922988. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 4.24D+02 1.30D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.06D+02 1.88D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 4.82D-01 9.40D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.71D-04 1.76D-03. 67 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.15D-08 2.06D-05. 7 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 4.56D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.24D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 496 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.490 10.002 170.038 0.034 -21.265 130.662 399.450 30.917 306.650 -6.471 -76.625 243.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2159.900S Mon May 1 17:20:51 2017 -100.70576 -18.75101 -14.05647 -14.00087 -10.01839 -9.97405 -9.97307 -9.94503 -9.92870 -9.92854 -9.92596 -9.92192 -9.92071 -9.91149 -9.91130 -9.90591 -9.90086 -9.89549 -9.18479 -7.01055 -6.99681 -6.99651 -0.96562 -0.87831 -0.85241 -0.81114 -0.76229 -0.71877 -0.71354 -0.69794 -0.67714 -0.65714 -0.62875 -0.59682 -0.57424 -0.55255 -0.52044 -0.50591 -0.50154 -0.49337 -0.46237 -0.45388 -0.44182 -0.43283 -0.42049 -0.40939 -0.40405 -0.40204 -0.39177 -0.38974 -0.37785 -0.37459 -0.36449 -0.35647 -0.34267 -0.33930 -0.33215 -0.32834 -0.32627 -0.30909 -0.30313 -0.30016 -0.27374 -0.27241 -0.24110 -0.22984 -0.22752 -0.21546 -0.20963 -0.17372 -0.06529 -0.05154 -0.03783 -0.02536 -0.02029 -0.01467 0.03421 0.08059 0.08930 0.09422 0.10258 0.10492 0.11517 0.12137 0.12206 0.12825 0.13089 0.13324 0.13636 0.14347 0.14730 0.15394 0.16109 0.16840 0.17272 0.17723 0.18405 0.18817 0.19514 0.19795 0.21697 0.22309 0.23529 0.24020 0.25841 0.26471 0.27053 0.27115 0.28499 0.28948 0.29286 0.30186 0.30506 0.30999 0.31534 0.31937 0.32388 0.32526 0.33235 0.34049 0.34724 0.34940 0.36044 0.36273 0.36999 0.37453 0.38415 0.39008 0.39780 0.40013 0.40232 0.40771 0.41273 0.41391 0.42886 0.43859 0.46290 0.46641 0.47355 0.48656 0.49757 0.51001 0.51431 0.52628 0.53467 0.55495 0.56310 0.58106 0.58790 0.59595 0.60255 0.61636 0.63269 0.64296 0.66277 0.68291 0.69791 0.70332 0.75912 0.77091 0.77432 0.79424 0.79889 0.81100 0.83802 0.85392 0.87477 0.88158 0.88517 0.89900 0.92599 0.93652 0.95360 0.96246 0.98884 1.00271 1.01793 1.02242 1.04254 1.04743 1.05499 1.09434 1.10936 1.11824 1.14771 1.16866 1.17689 1.19319 1.20054 1.24172 1.27212 1.27800 1.31363 1.35313 1.38600 1.40042 1.41461 1.45961 1.54332 1.72572 5.87207 5.90469 5.90692 8.80485 22.26649 22.40322 22.41697 22.44061 22.51618 22.54875 22.56309 22.62493 22.62861 22.63015 22.66735 22.67919 22.69080 22.75901 31.48874 31.53351 41.55522 217.70660 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 Cl O N N 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 -0.068005 -0.225434 -0.107928 -0.460922 -0.500966 -0.416492 -0.406582 0.190309 0.514109 -0.058504 -0.064368 -0.438954 -0.358890 -0.042685 -0.191294 -0.257578 -0.583580 -0.583025 0.194747 0.272246 0.190225 0.240301 0.186540 0.239046 0.308730 0.253920 0.248709 0.248956 0.311633 0.233701 0.257943 0.218848 0.216862 0.220461 0.217921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N N C C C C C C C C C C C C C C -0.068005 -0.225434 -0.107928 -0.152192 -0.033973 0.014034 0.019004 0.190309 0.514109 0.195416 0.184342 -0.189998 -0.047257 -0.042685 0.042407 0.000365 -0.147870 -0.144643 0.00000 -5.68986522e-01 6.63610237e-01 -7.22877285e-01 2.59490124e+02 1.00016138e+01 1.70038386e+02 3.35877282e-02 -2.12648655e+01 1.30662451e+02 -5.1170 -0.0012 0.0010 0.0017 2.6279 4.0870 12.2490 29.4444 34.5901 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7225 29.4348 34.5673 60.5872 66.7541 77.3210 82.9346 91.5127 104.9596 159.7138 183.3803 196.2938 209.3754 236.3838 247.4591 274.8084 335.4599 360.7919 370.3056 381.0863 407.9449 437.1121 447.0325 461.8736 549.0055 572.8983 584.7962 627.9408 647.0982 654.2459 667.2127 686.0765 744.0356 790.2953 829.9650 861.4284 862.6129 900.4247 913.5430 917.0771 943.0574 947.8819 951.3996 959.2751 978.2408 979.7283 989.4409 993.7177 1016.3885 1020.5037 1071.5162 1096.0828 1117.2694 1124.3506 1146.6098 1155.0849 1175.8536 1179.7860 1236.3107 1249.6910 1263.9767 1265.4327 1276.4190 1278.3246 1303.0755 1349.5233 1356.0763 1360.0886 1372.2576 1409.7547 1425.1822 1427.4582 1451.3280 1455.0062 1468.0693 1472.8156 1507.3945 1584.4753 1612.3778 1640.2569 1654.8047 1657.3718 2781.1879 2853.0422 2866.1606 2995.7048 3006.5657 3023.8369 3084.9934 3085.0950 3108.0572 3112.8008 3141.7538 3147.4658 3178.9721 3195.5622 3196.1771 3202.1814 3507.9505 6.1793 4.3020 4.3977 7.2766 3.6949 3.0269 3.8674 2.1746 3.3720 4.4701 5.4762 3.4701 2.2860 5.2338 4.2222 3.0192 4.8792 5.6709 2.5209 2.2805 8.3104 3.0129 2.3978 2.2967 3.8764 2.9609 2.8690 2.2145 1.2898 1.7744 5.1114 2.2756 4.9029 1.3152 3.9539 1.6127 4.0275 1.4942 1.3716 2.2389 2.0736 1.5670 1.3430 1.8255 5.8759 2.2244 1.9638 1.3183 1.1921 1.2015 2.0831 1.5540 2.1300 2.1242 2.2899 2.4525 1.4049 1.5414 1.1474 1.7272 1.3403 1.4309 1.2641 1.2529 1.5931 1.4724 1.5578 1.4779 3.0297 3.4815 1.1967 1.2071 1.0990 1.0969 1.0889 2.6628 2.1440 5.3910 6.3769 5.5081 4.6872 4.7302 1.0707 1.0708 1.0700 1.0829 1.0867 1.0869 1.0600 1.0600 1.0942 1.0943 1.0925 1.0889 1.0958 1.1139 1.1140 1.0954 1.0758 0.0005 0.0022 0.0031 0.0157 0.0097 0.0107 0.0157 0.0107 0.0219 0.0672 0.1085 0.0788 0.0590 0.1723 0.1523 0.1343 0.3235 0.4349 0.2037 0.1951 0.8148 0.3392 0.2823 0.2887 0.6884 0.5726 0.5781 0.5145 0.3182 0.4475 1.3407 0.6311 1.5992 0.4840 1.6047 0.7051 1.7657 0.7138 0.6744 1.1094 1.0866 0.8295 0.7162 0.9898 3.3129 1.2580 1.1327 0.7670 0.7256 0.7372 1.4092 1.1000 1.5666 1.5821 1.7738 1.9279 1.1444 1.2641 1.0333 1.5893 1.2616 1.3500 1.2135 1.2062 1.5938 1.5799 1.6879 1.6107 3.3614 4.0767 1.4321 1.4491 1.3639 1.3682 1.3827 3.4032 2.8703 7.9743 9.7678 8.7312 7.5624 7.6555 4.8795 5.1356 5.1791 5.7260 5.7877 5.8556 5.9440 5.9445 6.2278 6.2472 6.3534 6.3559 6.5243 6.7019 6.7048 6.6178 7.7999 0.0106 0.1092 0.1003 5.6412 0.1526 0.6338 3.4458 0.9015 1.3812 2.8106 0.6690 1.0844 4.8299 4.2348 1.0886 2.4248 5.8450 7.4549 4.1723 0.9215 5.5408 6.2062 3.0394 8.6213 6.7174 23.6120 2.9664 0.8717 60.5262 15.2678 17.7308 23.7439 5.6625 51.6853 14.9437 40.6462 30.0991 6.2012 3.9370 1.5882 12.4253 32.4845 125.9896 8.5226 14.6731 33.6965 33.8028 3.2898 18.4287 21.1753 27.8301 22.9873 39.0079 52.7862 116.4758 78.0156 2.1945 3.1521 4.7313 18.8944 14.3730 38.5546 17.9378 9.5546 43.3058 19.8911 25.0075 2.3097 92.3644 49.4895 15.6600 18.1227 4.3095 5.0772 4.3248 173.4724 295.3170 199.1911 115.2266 94.1088 8.3618 8.8437 126.5588 53.5153 144.7383 19.6104 12.3141 10.5500 6.9014 15.7755 6.8273 6.1642 5.7224 8.6146 2.9004 21.6151 30.0580 7.8284 10.1835 17 8 7 7 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 0.01 0.15 0.15 0.00 -0.13 -0.15 -0.01 -0.02 0.00 0.00 -0.03 -0.04 0.00 -0.07 -0.09 -0.09 -0.05 0.06 0.02 0.01 -0.01 0.00 -0.08 -0.09 0.01 -0.03 -0.04 -0.09 0.01 0.15 0.10 0.07 -0.06 0.01 0.04 0.04 0.00 -0.10 -0.12 0.01 0.05 0.04 0.00 -0.10 -0.12 0.01 -0.02 -0.04 -0.15 0.02 0.23 0.15 0.07 -0.13 -0.03 -0.14 -0.11 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