Gaussian 09 GINC-KIMIK2019 CBGUSER 000237730 EM64L-G09RevD.01 9-Jan-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 253.59699999999987 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,16,18,6,7,8,17,15,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCC3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;s2;;s5;s7;s7;s8s9;s8s10;s6;s6;s2s3s7;;s4s5s16;s1s16;s6;s13;s13;s13;s14;s14;s14;s9;s10;s11;s12;s5;s16;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25147.inp" -scrdir="/scratch/" chk=000237730.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 16 16 16 16 18 18 18 6 15 15 17 8 17 30 13 14 19 9 10 15 11 12 11 26 12 27 28 29 20 21 22 23 24 25 17 18 31 32 33 34 1.791 1.4827 1.3726 1.2138 1.2122 1.4288 1.4161 1.0236 1.5192 1.5186 1.1131 1.4063 1.4038 1.4777 1.4146 1.4061 1.3905 1.0952 1.3928 1.0953 1.0872 1.0961 1.0956 1.0979 1.0982 1.0954 1.1002 1.0971 1.5186 1.5229 1.1131 1.1131 1.1084 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 17 2 2 2 13 13 14 9 9 10 5 5 11 7 7 11 7 7 12 8 8 9 8 8 10 6 6 6 20 20 21 6 6 6 23 23 24 2 2 3 17 17 17 18 18 31 4 4 5 1 1 1 16 16 33 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 15 17 30 30 13 14 19 14 19 19 10 15 15 11 12 12 11 26 26 12 27 27 9 28 28 10 29 29 20 21 22 21 22 22 23 24 25 24 25 25 3 7 7 18 31 32 31 32 32 5 16 16 16 33 34 33 34 34 117.9721 126.0817 115.4061 118.5122 102.3988 107.8079 107.125 114.2656 112.563 111.8704 119.9374 118.2982 121.7644 116.9497 122.5798 120.4705 120.283 119.2825 120.4345 120.4253 119.3977 120.177 119.4385 120.9775 119.5839 119.4451 120.5794 119.9755 111.28 111.1964 111.5233 108.1013 107.8388 106.6974 111.6327 110.8219 111.6929 107.5709 107.7423 107.1642 121.5086 110.9065 127.5837 110.115 110.6773 110.6757 109.9547 109.9541 105.3688 122.7462 123.9347 113.3192 108.3081 108.1693 108.1688 112.0736 112.0741 107.909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 6 6 17 17 30 30 8 8 30 30 2 2 2 14 14 14 19 19 19 2 2 2 13 13 13 19 19 19 10 10 15 15 9 9 15 15 9 9 10 10 5 5 12 12 5 5 11 11 7 7 26 26 7 7 27 27 18 18 31 31 32 32 17 17 17 31 31 31 32 32 32 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 6 6 6 15 15 8 8 8 8 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 14 19 3 7 11 12 11 12 4 16 4 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 26 11 26 12 27 12 27 2 3 2 3 9 28 9 28 10 29 10 29 8 28 8 28 8 29 8 29 4 5 4 5 4 5 1 33 34 1 33 34 1 33 34 159.047 -80.1177 40.4382 -0.9724 179.3994 179.9699 -0.028 -0.041 179.9611 -0.0176 179.9842 179.9935 -0.0046 -179.7886 -59.2134 59.7471 63.9428 -175.4821 -56.5215 -65.0914 55.4838 174.4443 -172.1996 67.9144 -51.4973 -59.1094 -178.9954 61.5928 70.2714 -49.6146 -169.0263 0.0128 -179.9873 179.9787 -0.0214 -0.0073 179.9968 -179.972 0.0321 178.8003 -0.7997 -1.2344 179.1655 179.9959 -0.0019 -0.0062 179.996 -179.9906 0.0056 0.0116 -179.9922 -0.006 179.9918 179.994 -0.0081 -0.0049 179.999 179.991 -0.0052 -0.0023 179.9959 -121.7847 58.2134 121.7784 -58.2234 -179.9972 60.7537 -60.7483 -57.7865 -177.0356 61.4624 57.7945 -61.4546 177.0434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52428 LenC2= 8396 LenP2D= 26694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.35D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00285 0.00403 0.00434 0.00616 0.00719 0.01092 0.01377 0.01726 0.01741 0.01931 0.01964 0.02052 0.02093 0.02097 0.02124 0.02133 0.02165 0.02248 0.03587 0.04224 0.04328 0.04602 0.05141 0.05419 0.05634 0.05664 0.05752 0.05766 0.05852 0.06229 0.07919 0.08816 0.12677 0.14865 0.15169 0.15710 0.15835 0.15944 0.16000 0.16003 0.16005 0.16012 0.16028 0.16063 0.16096 0.16266 0.17529 0.18785 0.19542 0.21561 0.21980 0.22765 0.22930 0.23643 0.24111 0.24842 0.24934 0.24983 0.25246 0.26226 0.27340 0.30128 0.30511 0.31031 0.31458 0.32294 0.32340 0.32395 0.32850 0.33503 0.33670 0.33862 0.33933 0.33982 0.34036 0.34187 0.34217 0.34254 0.34297 0.34614 0.35290 0.35930 0.36791 0.40565 0.41351 0.42562 0.43736 0.44178 0.45167 0.45802 0.48130 0.50826 0.53352 0.83380 0.96760 RFO step: Lambda=-2.57814601D-09. 1 2 3 0.00124967 0.00000129 0.00000000 0.00000093 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 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 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 3.56700 2.85089 2.63901 2.37985 2.39201 2.68860 2.63822 1.93388 2.89170 2.90141 2.09001 2.68230 2.67989 2.81498 2.69029 2.68732 2.65066 2.06856 2.65991 2.06612 2.07433 2.06142 2.08832 2.08507 2.08694 2.08911 2.08384 2.08713 2.90752 2.89499 2.09274 2.08989 2.07732 2.07403 2.03918 2.24993 2.00968 2.02349 1.83690 1.89866 1.86537 1.99190 1.94586 1.91862 2.07999 2.06234 2.14086 2.04429 2.14874 2.09015 2.09926 2.07069 2.11323 2.11410 2.07630 2.09278 2.10021 2.09295 2.09002 2.08265 2.08495 2.11558 1.91733 1.93551 1.93273 1.89250 1.89141 1.89326 1.91750 1.93272 1.92972 1.88797 1.89111 1.90383 2.15108 1.95590 2.17620 1.92648 1.89070 1.95057 1.90175 1.92277 1.86986 2.16534 2.12979 1.98788 1.90705 1.84582 1.85919 1.96800 1.95073 1.92672 2.69741 -1.44426 0.62654 -0.01696 3.13030 3.12678 -0.01572 0.00050 3.14118 0.03188 -3.08959 -3.12512 0.03659 -3.11788 -1.02613 1.07668 1.08494 -3.10650 -1.00369 -1.10179 0.98996 3.09277 -3.11631 1.08242 -1.02984 -1.07122 3.12751 1.01525 1.12985 -0.95461 -3.06687 0.00032 -3.14139 3.14111 -0.00059 -0.00032 -3.14132 -3.14108 0.00111 3.13007 -0.00576 -0.01235 3.13500 3.14088 -0.00111 0.00016 3.14136 -3.14082 -0.00024 -0.00016 3.14042 -0.00024 -3.14144 3.14147 0.00027 0.00025 -3.14032 3.14124 0.00068 0.53961 -2.62164 -1.54124 1.58069 2.68591 -0.47534 -3.05729 1.17869 -1.00399 -0.98315 -3.03036 1.07015 1.06347 -0.98374 3.11677 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00014 -0.00018 -0.00014 -0.00012 0.00004 0.00006 0.00014 0.00017 -0.00005 -0.00001 0.00001 -0.00001 -0.00003 -0.00005 0.00001 -0.00003 0.00002 -0.00002 -0.00046 -0.00048 -0.00046 -0.00048 -0.00047 -0.00049 0.00010 0.00013 0.00008 0.00013 0.00016 0.00011 0.00013 0.00016 0.00011 0.00007 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00012 -0.00013 0.00002 -0.00002 -0.00002 -0.00001 0.00007 -0.00006 -0.00004 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00017 -0.00016 -0.00015 -0.00006 -0.00010 -0.00007 -0.00020 -0.00001 -0.00014 0.00001 0.00004 -0.00005 -0.00001 0.00023 0.00021 0.00022 0.00023 0.00022 0.00022 0.00021 0.00019 0.00020 0.00024 0.00022 0.00023 0.00024 0.00022 0.00023 0.00025 0.00023 0.00024 -0.00005 -0.00001 -0.00005 0.00000 0.00005 0.00002 0.00004 0.00002 -0.00013 -0.00017 -0.00013 -0.00017 -0.00008 -0.00008 0.00005 0.00005 0.00008 0.00012 -0.00005 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00001 -0.00004 0.00003 -0.00001 -0.00233 -0.00237 -0.00245 -0.00249 -0.00242 -0.00246 -0.00019 -0.00018 -0.00020 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 3.56707 2.85088 2.63898 2.37984 2.39200 2.68860 2.63824 1.93389 2.89169 2.90141 2.09002 2.68230 2.67989 2.81499 2.69029 2.68731 2.65067 2.06856 2.65992 2.06612 2.07433 2.06142 2.08832 2.08507 2.08694 2.08911 2.08384 2.08713 2.90755 2.89495 2.09274 2.08990 2.07730 2.07402 2.03917 2.24995 2.00967 2.02348 1.83690 1.89866 1.86536 1.99192 1.94586 1.91863 2.07999 2.06234 2.14086 2.04430 2.14874 2.09015 2.09926 2.07069 2.11323 2.11410 2.07630 2.09278 2.10022 2.09296 2.09001 2.08265 2.08496 2.11557 1.91732 1.93549 1.93275 1.89250 1.89141 1.89326 1.91751 1.93273 1.92972 1.88798 1.89110 1.90382 2.15108 1.95589 2.17620 1.92651 1.89081 1.95044 1.90177 1.92275 1.86984 2.16533 2.12986 1.98781 1.90701 1.84582 1.85919 1.96801 1.95076 1.92670 2.69724 -1.44442 0.62639 -0.01701 3.13020 3.12672 -0.01592 0.00049 3.14104 0.03189 -3.08955 -3.12517 0.03658 -3.11765 -1.02592 1.07689 1.08517 -3.10628 -1.00347 -1.10158 0.99015 3.09296 -3.11607 1.08264 -1.02961 -1.07098 3.12773 1.01548 1.13010 -0.95439 -3.06663 0.00027 -3.14140 3.14107 -0.00060 -0.00028 -3.14130 -3.14104 0.00112 3.12994 -0.00593 -0.01247 3.13483 3.14080 -0.00119 0.00021 3.14141 -3.14074 -0.00012 -0.00022 3.14041 -0.00024 -3.14144 3.14143 0.00023 0.00025 -3.14035 3.14127 0.00067 0.53727 -2.62401 -1.54370 1.57820 2.68349 -0.47780 -3.05748 1.17851 -1.00419 -0.98317 -3.03036 1.07013 1.06343 -0.98377 3.11672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.006953 0.001250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.147548e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 16 16 16 16 18 18 18 6 15 15 17 8 17 30 13 14 19 9 10 15 11 12 11 26 12 27 28 29 20 21 22 23 24 25 17 18 31 32 33 34 1.8876 1.5086 1.3965 1.2594 1.2658 1.4227 1.3961 1.0234 1.5302 1.5354 1.106 1.4194 1.4181 1.4896 1.4236 1.4221 1.4027 1.0946 1.4076 1.0933 1.0977 1.0909 1.1051 1.1034 1.1044 1.1055 1.1027 1.1045 1.5386 1.532 1.1074 1.1059 1.0993 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 8 17 2 2 2 13 13 14 9 9 10 5 5 11 7 7 11 7 7 12 8 8 9 8 8 10 6 6 6 20 20 21 6 6 6 23 23 24 2 2 3 17 17 17 18 18 31 4 4 5 1 1 1 16 16 33 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 15 17 30 30 13 14 19 14 19 19 10 15 15 11 12 12 11 26 26 12 27 27 9 28 28 10 29 29 20 21 22 21 22 22 23 24 25 24 25 25 3 7 7 18 31 32 31 32 32 5 16 16 16 33 34 33 34 34 116.8364 128.9115 115.146 115.9373 105.2468 108.7854 106.8779 114.1274 111.4898 109.9287 119.1746 118.1634 122.662 117.1292 123.1137 119.7571 120.2788 118.6418 121.0794 121.1291 118.9634 119.9075 120.3334 119.9174 119.7492 119.327 119.4591 121.2139 109.8549 110.8967 110.7373 108.4324 108.3699 108.4756 109.8644 110.7368 110.5649 108.1728 108.3527 109.0812 123.2476 112.0647 124.6869 110.3789 108.3289 111.7594 108.9621 110.1666 107.1353 124.0648 122.0279 113.8969 109.266 105.7575 106.5236 112.7579 111.7688 110.3927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 6 6 17 17 30 30 8 8 30 30 2 2 2 14 14 14 19 19 19 2 2 2 13 13 13 19 19 19 10 10 15 15 9 9 15 15 9 9 10 10 5 5 12 12 5 5 11 11 7 7 26 26 7 7 27 27 18 18 31 31 32 32 17 17 17 31 31 31 32 32 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 16 16 16 16 16 16 16 16 16 16 16 16 16 16 6 6 6 15 15 8 8 8 8 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 13 14 19 3 7 11 12 11 12 4 16 4 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 26 11 26 12 27 12 27 2 3 2 3 9 28 9 28 10 29 10 29 8 28 8 28 8 29 8 29 4 5 4 5 4 5 1 33 34 1 33 34 1 33 154.5504 -82.7502 35.8982 -0.9716 179.3529 179.1515 -0.9006 0.0285 179.9764 1.8267 -177.0205 -179.0561 2.0967 -178.6412 -58.7928 61.6891 62.1624 -177.9892 -57.5073 -63.1279 56.7205 177.2024 -178.5513 62.0179 -59.0054 -61.3761 179.1931 58.1697 64.7355 -54.6953 -175.7186 0.0183 -179.9883 179.9725 -0.0341 -0.0185 -179.9845 -179.9706 0.0634 179.3399 -0.3301 -0.7075 179.6225 179.9591 -0.0635 0.0093 179.9868 -179.9559 -0.0139 -0.0093 179.9327 -0.0139 -179.9914 179.9929 0.0154 0.0141 -179.9268 179.9798 0.0389 30.9173 -150.2092 -88.3068 90.5667 153.8913 -27.2351 -175.1696 67.5342 -57.5241 -56.3305 -173.6267 61.315 60.9321 -56.3641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.59699999999987 AuxInfo=1/0/N:13,14,9,10,11,12,16,18,6,7,8,17,15,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCC3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;s2;;s5;s7;s7;s8s9;s8s10;s6;s6;s2s3s7;;s4s5s16;s1s16;s6;s13;s13;s13;s14;s14;s14;s9;s10;s11;s12;s5;s16;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.176118 0.000000 11.602186 2.257978 0.000000 4.524209 6.801357 7.626970 0.000000 5.142896 6.358712 6.482314 2.309127 0.000000 12.651709 1.482694 2.716339 8.250124 7.834034 0.000000 9.267400 2.348415 2.417580 5.209447 4.222591 3.737781 0.000000 6.513246 4.952153 5.088956 2.916445 1.428799 6.421076 2.794960 0.000000 8.843976 3.645624 2.897910 5.272198 3.702877 4.915349 1.406282 2.422410 0.000000 8.468433 2.708083 3.659157 4.140468 3.744532 4.186686 1.403814 2.417097 2.432848 0.000000 7.525700 4.773678 4.286653 4.310904 2.423751 6.145330 2.425541 1.414594 1.390497 2.808095 0.000000 7.075677 4.100806 4.839818 2.802773 2.486374 5.578589 2.427124 1.406065 2.811019 1.392806 2.448537 0.000000 12.943541 2.339620 4.112220 8.448289 8.412422 1.519248 4.636203 7.061344 5.947004 4.684072 7.038985 6.005508 0.000000 13.200926 2.425209 3.164948 8.851471 8.392147 1.518575 4.365969 6.997239 5.432036 4.867215 6.665006 6.212895 2.551561 0.000000 10.736714 1.372557 1.213758 6.593968 5.699178 2.447727 1.477705 4.272276 2.476187 2.517612 3.760870 3.791279 3.611970 3.109825 0.000000 2.690849 8.598776 8.917559 2.414784 2.452392 10.081015 6.603806 3.830322 6.154660 5.899382 4.849038 4.516706 10.489106 10.636594 8.078885 0.000000 4.071210 7.117634 7.585325 1.212242 1.416113 8.597441 5.214701 2.535763 4.950856 4.410799 3.770791 3.020201 8.977163 9.174900 6.675674 1.518632 0.000000 1.791018 9.487935 10.074725 2.752008 3.772377 10.953790 7.691565 5.024976 7.429392 6.789486 6.194982 5.403773 11.192872 11.521561 9.140513 1.522929 2.493252 0.000000 13.100327 2.099871 2.434622 8.794456 8.164766 1.113148 3.989575 6.742797 4.974984 4.687708 6.283305 6.059608 2.201136 2.191927 2.580993 10.485345 9.037803 11.445039 0.000000 14.031141 3.330490 4.826307 9.530151 9.502369 2.171770 5.657359 8.143560 6.927961 5.772922 8.070844 7.100036 1.095588 2.858944 4.520851 11.584209 10.071824 12.276337 2.590203 0.000000 12.614140 2.573093 4.322971 8.162513 8.175821 2.172517 4.602711 6.866723 5.887697 4.562513 6.903058 5.808995 1.097948 3.499031 3.743566 10.195864 8.701229 10.873781 2.530475 1.775748 0.000000 12.549514 2.582616 4.653658 8.026114 8.230380 2.176782 4.747189 6.938114 6.128978 4.521150 7.098015 5.759959 1.098197 2.807714 3.951302 10.178960 8.660581 10.775524 3.116072 1.772994 1.761930 0.000000 14.272052 3.394437 4.034415 9.894932 9.483221 2.175386 5.433950 8.086326 6.482672 5.925007 7.740153 7.278969 2.827173 1.095357 4.123797 11.719300 10.250739 12.581097 2.618308 2.698784 3.848348 3.153963 0.000000 13.140681 2.746425 2.656429 8.938660 8.214661 2.168923 4.190057 6.826309 5.026650 4.947497 6.303790 6.242988 3.499293 1.100183 2.920997 10.530913 9.123317 11.523520 2.480009 3.848052 4.326405 3.822016 1.771387 0.000000 12.760311 2.625420 3.758406 8.406247 8.139894 2.177429 4.409114 6.801975 5.541792 4.658564 6.641494 5.922156 2.847566 1.097059 3.424598 10.269978 8.808274 11.067189 3.105403 3.269097 3.826142 2.662725 1.770799 1.768140 0.000000 9.679636 4.007043 2.592504 6.317537 4.584548 5.053358 2.164168 3.421730 1.095171 3.420435 2.162330 3.906066 6.256837 5.480762 2.665009 7.009163 5.906633 8.352710 4.917006 7.146270 6.252217 6.582458 6.464507 4.901667 5.752600 0.000000 9.061682 2.346093 3.949766 4.581233 4.642594 3.713979 2.163303 3.414029 3.421753 1.095297 3.903302 2.161776 3.917709 4.443607 2.736096 6.605989 5.088764 7.320291 4.390957 5.006822 3.812972 3.600683 5.435693 4.759780 4.139009 4.317717 0.000000 7.425615 5.742132 4.948581 4.840794 2.643856 7.055726 3.408123 2.183143 2.146636 3.895240 1.087163 3.437658 8.026591 7.524988 4.622199 4.842125 4.059558 6.301812 7.101401 9.035148 7.889133 8.134859 8.583576 7.058107 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74381 1.22407 0.97374 1.01190 1.08158 0.92002 1.78508 1.80043 1.80315 0.22864 0.22763 0.22756 0.69993 0.89264 0.92570 0.58907 0.91585 0.97088 1.13234 0.85931 0.94429 0.90162 1.05755 1.12900 1.25581 0.25627 0.28387 0.47374 1.13243 0.85925 0.96933 0.83884 1.22041 1.16712 1.02943 0.33753 0.30623 0.37711 1.13242 0.85926 0.97013 0.84189 1.31374 1.08989 1.01729 0.41008 0.21048 0.36960 1.15917 0.83109 0.82228 0.76546 0.96482 0.98116 1.16458 0.13623 0.15756 0.49319 1.17448 0.81408 0.75275 0.52037 0.67085 0.93688 0.92726 0.02891 0.05097 0.07348 1.17428 0.81387 0.75208 0.45706 0.89354 0.93327 0.81233 -0.05532 -0.24351 0.23493 1.17441 0.81405 0.76963 0.29709 0.80989 0.96475 0.79471 -0.09542 -0.21307 0.19465 1.17437 0.81399 0.75416 0.54965 0.93379 0.94802 0.73776 0.07813 0.14213 0.21669 1.17438 0.81391 0.75293 0.58486 0.93726 0.95035 0.72902 0.03640 0.15113 0.22079 1.17430 0.81407 0.74604 0.54706 0.93195 0.91743 0.79875 0.13672 0.12845 0.26365 1.17431 0.81403 0.74900 0.54993 0.93776 0.93824 0.76959 0.02562 0.13460 0.23667 1.17421 0.81429 0.72771 0.68324 0.93039 0.87498 0.92489 0.21972 0.13593 0.21947 1.17420 0.81432 0.72753 0.67644 0.92494 0.94305 0.86719 0.21592 0.24299 0.12369 1.17450 0.81380 0.80461 0.18624 0.93834 0.81362 0.74796 0.06907 0.10452 0.15982 1.17422 0.81417 0.72238 0.64744 0.86303 0.89671 0.93618 0.10272 0.14857 0.21067 1.17450 0.81407 0.79149 0.24577 0.91013 0.85327 0.73854 0.05135 0.04464 0.14621 1.17434 0.81417 0.72916 0.77265 0.73464 0.90931 0.98866 0.04278 0.11876 0.30919 0.51050 0.25933 0.51236 0.27684 0.51158 0.25388 0.51092 0.26424 0.51204 0.26945 0.50984 0.23237 0.51044 0.26418 0.51100 0.22096 0.51044 0.21540 0.51920 0.24860 0.50294 0.18745 0.49667 0.19320 0.50326 0.23883 0.50325 0.23880 0.50583 0.21422 0.50584 0.21425 0.0220 0.9196 0.1413 0.9307 -121.7672 -109.6350 -113.5069 19.7960 0.2610 -0.0657 -6.7975 5.3347 1.4628 19.7960 0.2610 -0.0657 -399.3131 44.2710 -3.4925 -33.0548 -14.1149 2.4575 -51.6391 6.8331 -0.1832 0.0476 -14029.8992 -989.1564 -260.7471 311.8717 163.2286 -16.1975 -23.6941 144.4942 -22.5796 -2274.8420 -2109.5875 -219.2687 -9.9858 49.7849 -33.2816 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 0 253.59699999999987 AuxInfo=1/0/N:13,14,9,10,11,12,16,18,6,7,8,17,15,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCC3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;s2;;s5;s7;s7;s8s9;s8s10;s6;s6;s2s3s7;;s4s5s16;s1s16;s6;s13;s13;s13;s14;s14;s14;s9;s10;s11;s12;s5;s16;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.441888 0.000000 11.726474 2.337660 0.000000 4.666874 7.020032 7.793886 0.000000 5.228014 6.449930 6.508027 2.351803 0.000000 12.949834 1.508626 2.783549 8.507358 7.943664 0.000000 9.426577 2.394182 2.437246 5.359197 4.258541 3.793286 0.000000 6.612432 5.046654 5.127561 2.999516 1.422745 6.532726 2.837334 0.000000 8.930922 3.699263 2.884352 5.394210 3.723935 4.966922 1.419412 2.451779 0.000000 8.664309 2.781419 3.714974 4.281975 3.767702 4.288840 1.418137 2.442192 2.447106 0.000000 7.579300 4.841541 4.286339 4.398696 2.428616 6.217213 2.447436 1.423639 1.402670 2.818081 0.000000 7.259980 4.188931 4.896629 2.923426 2.501415 5.696048 2.460937 1.422066 2.837936 1.407565 2.461431 0.000000 13.395707 2.414895 4.185182 8.841693 8.632995 1.530223 4.760116 7.273671 6.059777 4.887898 7.188675 6.235391 0.000000 13.553702 2.474890 3.285371 9.122720 8.527484 1.535361 4.457882 7.136292 5.524212 4.991308 6.772592 6.351397 2.572871 0.000000 10.912588 1.396503 1.259361 6.763551 5.746501 2.475557 1.489623 4.326328 2.495924 2.551516 3.792216 3.840223 3.676125 3.184928 0.000000 2.796084 8.746729 8.963967 2.456667 2.461014 10.254141 6.671796 3.847128 6.178604 5.980314 4.845948 4.589581 10.810047 10.817274 8.160584 0.000000 4.197142 7.259456 7.647630 1.265799 1.396083 8.767895 5.281908 2.543321 4.982919 4.481074 3.772723 3.078366 9.284314 9.361688 6.759212 1.538592 0.000000 1.887574 9.661166 10.104241 2.845292 3.718874 11.164436 7.746134 5.004086 7.402778 6.890024 6.125103 5.490230 11.549729 11.819846 9.216678 1.531961 2.521062 0.000000 13.317236 2.113767 2.431357 9.018719 8.230426 1.105986 4.004295 6.812412 4.975259 4.759070 6.306007 6.144638 2.191977 2.176723 2.566846 10.610715 9.164274 11.559803 0.000000 14.500277 3.394752 4.851528 9.944722 9.715999 2.170598 5.759113 8.345157 7.006707 5.974081 8.193208 7.332388 1.105092 2.846135 4.557261 11.910670 10.386484 12.653842 2.551834 0.000000 13.062413 2.647849 4.368214 8.581811 8.411881 2.182536 4.725673 7.090935 5.995744 4.779929 7.054701 6.057599 1.103371 3.524561 3.794787 10.547729 9.032752 11.202884 2.526141 1.791570 0.000000 13.121386 2.670667 4.774870 8.489011 8.529138 2.181270 4.927410 7.222727 6.309170 4.781581 7.321073 6.054782 1.104360 2.823473 4.057226 10.585811 9.048876 11.267900 3.108246 1.791668 1.791463 0.000000 14.652193 3.440173 4.076681 10.203763 9.620433 2.175543 5.505273 8.222979 6.535630 6.062507 7.820371 7.435202 2.841488 1.105508 4.159948 11.918163 10.458656 12.910163 2.544446 2.668480 3.851211 3.189784 0.000000 13.349950 2.745396 2.772160 9.081174 8.240492 2.184554 4.205927 6.862692 5.051838 4.969652 6.328908 6.271572 3.521823 1.102721 2.952965 10.574521 9.181180 11.684330 2.491595 3.847113 4.351682 3.829284 1.788451 0.000000 13.274762 2.718836 3.984352 8.776811 8.408536 2.183687 4.619162 7.070009 5.774495 4.878995 6.892690 6.165867 2.827168 1.104461 3.599259 10.581924 9.118698 11.539370 3.096153 3.205310 3.828061 2.628499 1.791893 1.797809 0.000000 9.736531 4.040903 2.542766 6.435591 4.606944 5.073765 2.168518 3.451253 1.094636 3.432291 2.179667 3.932390 6.317735 5.548233 2.670565 7.019938 5.931725 8.296403 4.880025 7.160386 6.300972 6.711278 6.471125 4.927852 5.966172 0.000000 9.294984 2.418742 4.024631 4.726224 4.664866 3.834595 2.169833 3.435665 3.433537 1.093341 3.911354 2.170548 4.158351 4.576067 2.767545 6.703966 5.170402 7.469028 4.489534 5.258016 4.073514 3.891367 5.605040 4.784317 4.334486 4.326783 0.000000 7.407724 5.818719 4.945118 4.902933 2.638727 7.130634 3.440768 2.188716 2.168044 3.915771 1.097689 3.456058 8.173181 7.637440 4.663331 4.795273 4.031362 6.159029 7.122828 9.147471 8.034692 8.358815 8.658226 7.094876 7.812928 2.512475 5.009038 0.000000 6.811950 4.839927 5.861425 2.208157 2.746471 6.313970 3.454214 2.176712 3.928720 2.182351 3.446792 1.090857 6.646087 6.968677 4.730822 4.318040 2.788863 4.981215 6.868995 7.749145 6.436597 6.317828 8.036720 7.004756 6.653041 5.023222 2.518070 4.353124 0.000000 5.137607 7.066864 6.807437 3.223742 1.023365 8.527977 4.752279 2.075778 3.929660 4.517962 2.529814 3.379973 9.325314 9.080588 6.205267 2.514802 2.060611 3.910835 8.719406 10.387498 9.109682 9.298160 10.162562 8.692919 9.035740 4.631501 5.494570 2.288846 3.750621 0.000000 2.919936 9.119136 9.308914 2.955359 2.962276 10.614338 7.052441 4.285061 6.541213 6.384100 5.222416 5.023381 11.232905 11.032079 8.525343 1.107428 2.159931 2.162372 11.021330 12.327036 11.069330 10.955436 12.137581 10.737613 10.733544 7.353642 7.099946 5.129914 4.758058 2.944556 0.000000 2.981077 9.013686 8.969225 3.324125 2.583327 10.507528 6.805712 3.990337 6.110927 6.312553 4.723456 4.983527 11.149498 11.109073 8.285613 1.105922 2.202703 2.176728 10.755840 12.238448 10.853854 11.028238 12.202042 10.796224 10.974874 6.833829 7.145261 4.446971 4.915994 2.222805 1.780769 0.000000 2.428642 9.629886 10.085111 3.115640 3.928135 11.116426 7.759460 5.115953 7.439674 6.914308 6.206596 5.561968 11.431421 11.901304 9.201883 2.204133 2.864497 1.099270 11.454459 12.526831 10.985742 11.206273 12.973544 11.813036 11.684308 8.323208 7.473783 6.261005 5.069736 4.135472 3.098937 2.531383 0.000000 2.438423 9.642419 10.314014 2.627670 4.132473 11.130375 7.899722 5.281824 7.731585 6.895189 6.536098 5.514827 11.422304 11.741784 9.339085 2.190567 2.768556 1.097527 11.620991 12.522758 11.110102 11.041191 12.824725 11.675698 11.367624 8.694506 7.340245 6.718331 4.826224 4.528479 2.528969 3.100933 1.803819 0.000000 1.3542620 0.0951641 0.0904445 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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52428 LenC2= 8319 LenP2D= 26351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.78D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1244.01816375771 -1243.94918322627 0.068980531435 -1244.26231703803 -0.313133811759 -1244.27521597787 -0.012898939833 -1244.40407427463 -0.128858296764 -1244.40987028162 -0.005796006995 -1244.41110955511 -0.001239273483 -1244.41137677611 -0.000267221006 -1244.41139496304 -0.000018186925 -1244.41138086635 0.000014096688 -1244.41138000340 0.000000862950 -1244.41138130343 -0.000001300033 -1244.41138129990 0.000000003532 -1244.41138134725 -0.000000047345 -1244.41138135023 -0.000000002980 -1244.41138135034 -0.000000000111 -1244.41138135041 -0.000000000073 -1244.41138135037 0.000000000042 -1244.41138135 18 1.240180865209e+03 -5.555937348179e+03 1.755460526131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.64891938e-03 3.61808442e-01 5.55951167e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 8 8 7 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 0.035177285 0.008942406 0.000093497 0.007184857 -0.017572641 -0.001835535 -0.034817131 0.060426150 0.002924171 -0.014295885 -0.072911086 -0.002519884 -0.002635302 -0.006344717 -0.000214949 0.001311281 -0.002101990 -0.005107538 -0.007149871 0.003156162 0.000229250 0.019224151 0.007985217 0.000162634 -0.005308283 0.009749546 0.000460247 -0.005032647 -0.007792342 -0.000219841 0.001199385 -0.000775146 -0.000065136 0.004784881 -0.016887881 -0.000625778 -0.004111361 -0.005231378 -0.004806375 -0.004034211 0.007465230 0.007963744 0.030436843 -0.038166339 -0.002222138 0.003534307 0.008271722 0.000272602 0.005180140 0.076697966 0.002727204 -0.023962405 -0.018396324 -0.000526245 -0.001003642 -0.003883153 0.003697126 -0.006470075 -0.000799170 -0.000206542 0.000792755 0.001781076 -0.004019855 0.001818679 -0.001049645 0.004704244 -0.006493417 -0.001741170 -0.001086532 -0.000247159 0.002599212 -0.000295802 0.003319355 -0.005267130 0.000110111 -0.001084931 -0.000814713 0.000002408 0.000668696 0.001970760 0.000017073 0.004444165 0.005126513 0.000158042 -0.001572477 0.005372549 0.000188509 0.002009929 -0.001813593 -0.000081514 -0.001178062 -0.002980295 -0.001670567 -0.001156616 -0.003097995 0.001495621 -0.000258334 0.003908732 0.004396055 -0.000274901 0.004173466 -0.004098306 0.076697966 0.015040017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1244.42675934134 -1244.42678891179 -0.000029570455 -1244.42684713575 -0.000058223953 -1244.42684608555 0.000001050199 -1244.42684753173 -0.000001446182 -1244.42684753116 0.000000000571 -1244.42684759189 -0.000000060735 -1244.42684759477 -0.000000002874 -1244.42684759494 -0.000000000173 -1244.42684759497 -0.000000000031 -1244.42684759497 -0.000000000003 -1244.42684759 11 1.239324807361e+03 -5.513650748455e+03 1.734775996535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692503 -18.799353 -18.762240 -18.754294 -14.067814 -10.031904 -10.025639 -9.976960 -9.965924 -9.962834 -9.939422 -9.928873 -9.927908 -9.924156 -9.921392 -9.915962 -9.893108 -9.890029 -9.171217 -6.996973 -6.983356 -6.983138 -0.999804 -0.976218 -0.923077 -0.887623 -0.793903 -0.782184 -0.730662 -0.716455 -0.694932 -0.690989 -0.628604 -0.623809 -0.583266 -0.583001 -0.557711 -0.530108 -0.505093 -0.501397 -0.478113 -0.462750 -0.449071 -0.419853 -0.413917 -0.410665 -0.405590 -0.396742 -0.393681 -0.392133 -0.385540 -0.373066 -0.366805 -0.357463 -0.354432 -0.351917 -0.347619 -0.345359 -0.329407 -0.319685 -0.317075 -0.315609 -0.288710 -0.284648 -0.261854 -0.257476 -0.253022 -0.242862 -0.228124 -0.224257 -0.217133 -0.091684 -0.052922 -0.048348 -0.028685 0.011989 0.027892 0.056963 0.081669 0.082893 0.087832 0.102453 0.102775 0.111352 0.115071 0.125074 0.138948 0.141605 0.143132 0.144644 0.152452 0.158796 0.167391 0.168253 0.173838 0.181431 0.183734 0.188365 0.194206 0.200118 0.205174 0.210487 0.219131 0.234831 0.246900 0.252207 0.257804 0.262472 0.272391 0.275667 0.279234 0.284792 0.289974 0.295742 0.302650 0.310166 0.318799 0.323971 0.325695 0.336618 0.341343 0.349692 0.353884 0.356948 0.364454 0.368520 0.377103 0.387014 0.389888 0.399886 0.403209 0.407389 0.426692 0.430623 0.439788 0.452083 0.463813 0.474165 0.488863 0.495256 0.506114 0.513983 0.535596 0.566048 0.573903 0.596712 0.608708 0.617902 0.647341 0.653909 0.668022 0.676489 0.699007 0.706137 0.733268 0.734816 0.757141 0.776556 0.796716 0.815678 0.823077 0.844308 0.851780 0.869735 0.880748 0.901320 0.916226 0.923520 0.931719 0.950676 0.958732 0.962511 0.979790 0.985564 1.005492 1.031585 1.041427 1.057684 1.063206 1.088490 1.093745 1.110643 1.120250 1.132443 1.133503 1.162069 1.197797 1.233562 1.250374 1.267284 1.291936 1.330166 1.379573 1.405854 1.463433 1.682906 1.694304 1.776372 5.898256 5.902579 5.919522 8.676063 22.273121 22.397517 22.481925 22.484511 22.516668 22.561601 22.576602 22.612773 22.622719 22.628982 22.655303 22.716316 22.768721 31.475138 41.526203 41.534373 41.565469 217.553770 137.017118 29.115572 29.117197 29.117188 22.044516 15.958079 15.956210 15.957038 15.958319 15.960848 15.955692 15.953333 15.954351 15.954460 15.954173 15.954048 15.956197 15.956254 21.398277 20.479688 20.497370 20.497709 2.472520 2.456580 2.793967 2.109453 1.585720 2.170264 1.665947 1.817273 1.626948 1.902264 1.371293 1.783776 1.550599 1.695384 1.671888 1.619987 1.394831 1.458245 1.448150 1.407954 1.162244 1.605857 1.335902 1.358774 1.264606 1.353242 1.862305 1.418907 1.467381 1.698596 1.447023 1.534691 1.362735 1.395792 1.586459 1.383254 1.386068 1.492921 1.290740 1.430326 1.846031 1.693365 2.327856 2.298105 2.143622 1.316362 2.417788 2.431009 1.633760 1.868267 1.411479 2.193604 2.456130 2.004669 1.335058 2.255027 1.360544 1.258053 1.158232 1.534812 1.427765 1.083766 1.160619 1.803341 1.292188 1.336728 1.551931 1.467051 1.164632 1.330278 1.345531 1.447467 1.226310 1.191176 1.359302 1.153351 1.778980 1.480585 1.266034 1.276138 1.935248 1.741026 1.303463 1.542653 1.234588 1.510985 1.466468 1.469190 1.645516 1.531428 1.530657 1.687222 1.558501 1.411881 1.445843 1.447032 1.306654 1.616465 1.930021 1.662767 1.500059 1.971354 1.557152 2.451760 2.293641 1.980102 2.037272 2.211987 2.064678 2.120738 2.059992 2.170511 2.199811 1.566419 2.276614 1.839589 3.231083 1.945463 2.224210 2.203234 2.642197 2.328097 2.189796 2.422207 2.979207 2.604081 2.458624 2.478205 2.222240 2.703109 2.861792 2.888091 2.779200 2.820341 2.704548 2.483840 2.546172 2.902064 2.687831 2.725439 2.770017 2.801643 2.830447 2.843382 2.807904 2.926847 2.955517 2.927493 2.951467 3.046543 2.965365 3.314330 2.894503 2.684300 2.984450 2.620198 2.820032 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5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74383 1.22404 0.97399 1.01216 1.08233 0.92623 1.78433 1.80051 1.80261 0.22916 0.22797 0.22784 0.68441 0.88967 0.91606 0.62515 0.93833 0.97781 1.13240 0.85927 0.94802 0.91363 1.04499 1.11546 1.25244 0.25807 0.30006 0.47431 1.13252 0.85917 0.97332 0.85972 1.22981 1.12172 1.02584 0.37070 0.30415 0.38904 1.13252 0.85918 0.97367 0.86392 1.31586 1.04263 1.01923 0.43879 0.22059 0.38263 1.15916 0.83109 0.82566 0.74977 0.97200 0.98866 1.15584 0.13453 0.15400 0.48003 1.17451 0.81407 0.75134 0.53204 0.65201 0.94167 0.92609 0.03329 0.05036 0.07988 1.17432 0.81390 0.75150 0.47548 0.88549 0.92658 0.80591 -0.07070 -0.23236 0.23583 1.17442 0.81408 0.76865 0.30847 0.80627 0.96016 0.79530 -0.10340 -0.21132 0.19641 1.17440 0.81400 0.75499 0.55806 0.92730 0.94503 0.73324 0.07238 0.13942 0.21615 1.17440 0.81394 0.75343 0.58917 0.92881 0.94673 0.72756 0.04029 0.14390 0.22378 1.17433 0.81409 0.74548 0.56144 0.92640 0.91041 0.79496 0.13468 0.12091 0.26524 1.17434 0.81405 0.75029 0.55672 0.92971 0.93293 0.76574 0.03976 0.13446 0.23710 1.17423 0.81432 0.72649 0.69042 0.92319 0.87078 0.92364 0.20697 0.13563 0.22101 1.17423 0.81434 0.72721 0.68260 0.91558 0.93861 0.86351 0.20162 0.23955 0.12659 1.17460 0.81384 0.80302 0.23674 0.91917 0.79995 0.73287 0.06490 0.09521 0.17329 1.17424 0.81419 0.72499 0.64759 0.85298 0.90173 0.93321 0.08748 0.15654 0.20515 1.17456 0.81412 0.78998 0.27061 0.89363 0.84570 0.73228 0.07094 0.03486 0.15742 1.17445 0.81416 0.73369 0.77008 0.69652 0.92179 0.96675 0.06652 0.16612 0.25025 0.51300 0.25443 0.50799 0.28255 0.50918 0.25746 0.50858 0.26934 0.50797 0.27932 0.50873 0.23725 0.50818 0.27204 0.50986 0.21775 0.51124 0.21708 0.51482 0.26015 0.50521 0.18573 0.49614 0.19262 0.50378 0.22641 0.51023 0.25384 0.51024 0.22000 0.50756 0.19354 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O O N 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 -0.066458 -0.298650 -0.265992 -0.249013 -0.450736 0.044720 0.234053 0.490951 -0.334978 -0.342006 -0.447935 -0.335113 -0.686665 -0.683839 0.186424 -0.498104 0.215884 -0.560329 0.232569 0.209468 0.233369 0.222076 0.212717 0.254017 0.219774 0.272384 0.271684 0.225031 0.309064 0.311238 0.269807 0.235928 0.269758 0.298899 0.00000 -3.92593560e-01 4.29485401e-01 -2.37178525e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9979 1.0916 -0.0603 1.4802 -124.4395 -111.2341 -113.8167 20.7536 -1.5890 0.8619 -7.9427 5.2626 2.6801 20.7536 -1.5890 0.8619 -481.1836 44.9128 -3.8061 -42.8495 -18.8152 3.8256 -54.3974 7.4656 -1.7057 1.5695 -14889.4108 -949.4665 -268.3993 183.4619 170.1623 -101.4962 -10.4770 142.8437 0.2013 -2391.0595 -2213.7553 -215.4351 29.1740 36.9482 -61.3559 0 -1244.4268476 4.447E-9 4.913E-6 -5.9051933,3.9126347,1.9925586,15.4298015,-1.1813513,0.6407827 C01 [X(C13H16Cl1N1O3)] -0.3925936 0.4294854 -0.0237179 @ 0.000015143 0.000005903 -0.000000596 0.000007902 0.000007049 -0.000004806 0.000002275 -0.000003992 0.000003918 0.000001570 0.000013087 -0.000001355 -0.000004517 0.000005385 -0.000002045 -0.000001127 -0.000001648 0.000006667 0.000009279 -0.000001817 0.000005198 -0.000003640 0.000000676 0.000010203 -0.000004707 -0.000000696 -0.000002663 -0.000003745 -0.000000089 -0.000001257 0.000001670 0.000000438 0.000000932 0.000005037 0.000002605 -0.000006356 0.000001660 0.000001517 0.000000900 -0.000000261 0.000000385 -0.000001848 -0.000017805 -0.000006596 -0.000002971 0.000007675 -0.000001087 0.000003299 -0.000000359 -0.000020438 -0.000005110 -0.000017692 -0.000000646 -0.000006765 -0.000000415 0.000001717 -0.000000219 0.000000973 0.000002061 -0.000001366 0.000001848 0.000001454 -0.000001098 -0.000001305 -0.000001371 -0.000000932 0.000000194 -0.000004197 0.000002411 -0.000000807 -0.000002117 0.000002203 0.000001307 -0.000002366 0.000001161 0.000000068 0.000000065 0.000003487 0.000000327 -0.000000067 -0.000000672 -0.000000879 0.000000461 0.000002330 -0.000001040 -0.000000354 0.000000192 -0.000000586 -0.000000153 0.000001515 0.000002365 0.000000537 -0.000002855 -0.000001739 -0.000000310 -0.000002152 0.000003014 0.000004269 0.000000192 -0.000001684 0.000000336 0.000000461 253.59699999999987 AuxInfo=1/0/N:13,14,9,10,11,12,16,18,6,7,8,17,15,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCC3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;s2;;s5;s7;s7;s8s9;s8s10;s6;s6;s2s3s7;;s4s5s16;s1s16;s6;s13;s13;s13;s14;s14;s14;s9;s10;s11;s12;s5;s16;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000237730 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.59699999999987 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,16,18,6,7,8,17,15,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCC3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;s2;;s5;s7;s7;s8s9;s8s10;s6;s6;s2s3s7;;s4s5s16;s1s16;s6;s13;s13;s13;s14;s14;s14;s9;s10;s11;s12;s5;s16;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26357.inp" -scrdir="/scratch/" chk=000237730-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 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 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| 0.000079 0.000021 0.013933 0.004832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.268699e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1295.1230790217 220 508 220 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.59699999999987 AuxInfo=1/0/N:13,14,9,10,11,12,16,18,6,7,8,17,15,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCC3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;s2;;s5;s7;s7;s8s9;s8s10;s6;s6;s2s3s7;;s4s5s16;s1s16;s6;s13;s13;s13;s14;s14;s14;s9;s10;s11;s12;s5;s16;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.441888 0.000000 11.726474 2.337660 0.000000 4.666874 7.020032 7.793885 0.000000 5.228013 6.449930 6.508027 2.351803 0.000000 12.949834 1.508626 2.783549 8.507358 7.943664 0.000000 9.426577 2.394182 2.437245 5.359197 4.258541 3.793286 0.000000 6.612432 5.046655 5.127561 2.999516 1.422745 6.532726 2.837334 0.000000 8.930922 3.699263 2.884353 5.394210 3.723935 4.966923 1.419413 2.451779 0.000000 8.664308 2.781420 3.714975 4.281974 3.767702 4.288841 1.418137 2.442193 2.447106 0.000000 7.579300 4.841541 4.286339 4.398696 2.428617 6.217213 2.447436 1.423639 1.402670 2.818082 0.000000 7.259979 4.188931 4.896629 2.923426 2.501415 5.696049 2.460937 1.422066 2.837936 1.407565 2.461431 0.000000 13.395707 2.414894 4.185182 8.841692 8.632994 1.530223 4.760116 7.273672 6.059778 4.887898 7.188676 6.235391 0.000000 13.553701 2.474890 3.285370 9.122720 8.527484 1.535361 4.457881 7.136292 5.524212 4.991308 6.772591 6.351397 2.572871 0.000000 10.912587 1.396504 1.259361 6.763551 5.746501 2.475557 1.489622 4.326328 2.495924 2.551516 3.792215 3.840223 3.676125 3.184928 0.000000 2.796084 8.746730 8.963967 2.456667 2.461014 10.254142 6.671796 3.847128 6.178604 5.980313 4.845948 4.589581 10.810047 10.817274 8.160584 0.000000 4.197141 7.259457 7.647630 1.265800 1.396083 8.767895 5.281909 2.543321 4.982919 4.481074 3.772723 3.078366 9.284314 9.361688 6.759212 1.538592 0.000000 1.887573 9.661167 10.104241 2.845292 3.718875 11.164436 7.746134 5.004086 7.402778 6.890024 6.125104 5.490230 11.549729 11.819846 9.216678 1.531961 2.521062 0.000000 13.317236 2.113767 2.431357 9.018719 8.230425 1.105986 4.004294 6.812412 4.975259 4.759070 6.306006 6.144638 2.191978 2.176723 2.566846 10.610715 9.164274 11.559803 0.000000 14.500277 3.394752 4.851528 9.944722 9.715999 2.170598 5.759113 8.345157 7.006707 5.974081 8.193208 7.332388 1.105093 2.846136 4.557262 11.910670 10.386484 12.653842 2.551835 0.000000 13.062413 2.647848 4.368213 8.581811 8.411881 2.182536 4.725673 7.090936 5.995744 4.779929 7.054701 6.057600 1.103371 3.524561 3.794787 10.547729 9.032752 11.202885 2.526142 1.791571 0.000000 13.121386 2.670667 4.774870 8.489010 8.529138 2.181270 4.927410 7.222727 6.309170 4.781581 7.321074 6.054783 1.104360 2.823473 4.057227 10.585811 9.048877 11.267901 3.108246 1.791668 1.791464 0.000000 14.652192 3.440173 4.076680 10.203763 9.620433 2.175543 5.505272 8.222979 6.535630 6.062507 7.820371 7.435201 2.841487 1.105508 4.159948 11.918163 10.458656 12.910163 2.544445 2.668480 3.851210 3.189783 0.000000 13.349950 2.745396 2.772160 9.081174 8.240492 2.184555 4.205927 6.862692 5.051839 4.969653 6.328908 6.271573 3.521823 1.102720 2.952965 10.574522 9.181181 11.684331 2.491595 3.847113 4.351682 3.829283 1.788450 0.000000 13.274762 2.718836 3.984351 8.776811 8.408536 2.183687 4.619162 7.070009 5.774495 4.878995 6.892690 6.165867 2.827168 1.104461 3.599259 10.581924 9.118698 11.539371 3.096153 3.205310 3.828061 2.628499 1.791892 1.797809 0.000000 9.736531 4.040904 2.542766 6.435591 4.606944 5.073765 2.168518 3.451254 1.094636 3.432291 2.179667 3.932390 6.317735 5.548233 2.670565 7.019939 5.931725 8.296404 4.880025 7.160386 6.300972 6.711278 6.471125 4.927853 5.966172 0.000000 9.294984 2.418742 4.024630 4.726224 4.664866 3.834594 2.169833 3.435665 3.433537 1.093341 3.911354 2.170549 4.158350 4.576066 2.767545 6.703967 5.170403 7.469029 4.489534 5.258016 4.073514 3.891367 5.605039 4.784317 4.334486 4.326784 0.000000 7.407723 5.818720 4.945118 4.902933 2.638727 7.130634 3.440768 2.188716 2.168044 3.915771 1.097689 3.456057 8.173181 7.637440 4.663331 4.795273 4.031361 6.159029 7.122828 9.147471 8.034692 8.358816 8.658226 7.094877 7.812929 2.512475 5.009038 0.000000 6.811950 4.839926 5.861424 2.208157 2.746471 6.313970 3.454213 2.176712 3.928719 2.182350 3.446792 1.090857 6.646086 6.968676 4.730821 4.318040 2.788863 4.981216 6.868994 7.749145 6.436597 6.317828 8.036719 7.004756 6.653041 5.023221 2.518070 4.353123 0.000000 5.137606 7.066865 6.807437 3.223743 1.023366 8.527977 4.752280 2.075778 3.929660 4.517963 2.529814 3.379973 9.325314 9.080588 6.205267 2.514802 2.060612 3.910835 8.719406 10.387498 9.109683 9.298161 10.162562 8.692920 9.035740 4.631501 5.494571 2.288845 3.750621 0.000000 2.919935 9.119136 9.308914 2.955359 2.962276 10.614338 7.052441 4.285061 6.541213 6.384100 5.222417 5.023381 11.232905 11.032079 8.525342 1.107428 2.159931 2.162373 11.021330 12.327036 11.069330 10.955436 12.137581 10.737614 10.733544 7.353642 7.099947 5.129914 4.758058 2.944556 0.000000 2.981076 9.013686 8.969225 3.324126 2.583327 10.507529 6.805713 3.990337 6.110927 6.312553 4.723456 4.983527 11.149498 11.109073 8.285613 1.105922 2.202703 2.176728 10.755840 12.238449 10.853854 11.028238 12.202042 10.796224 10.974874 6.833829 7.145261 4.446970 4.915995 2.222805 1.780770 0.000000 2.428641 9.629886 10.085111 3.115640 3.928135 11.116426 7.759461 5.115953 7.439674 6.914308 6.206597 5.561968 11.431421 11.901304 9.201883 2.204132 2.864496 1.099269 11.454460 12.526832 10.985742 11.206274 12.973544 11.813037 11.684308 8.323208 7.473783 6.261004 5.069736 4.135472 3.098936 2.531382 0.000000 2.438423 9.642419 10.314013 2.627670 4.132473 11.130374 7.899721 5.281824 7.731584 6.895188 6.536097 5.514827 11.422303 11.741783 9.339085 2.190567 2.768555 1.097527 11.620990 12.522758 11.110101 11.041191 12.824724 11.675698 11.367624 8.694506 7.340245 6.718330 4.826224 4.528479 2.528969 3.100933 1.803819 0.000000 C13H16ClNO3 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 0 253.59699999999987 AuxInfo=1/0/N:13,14,9,10,11,12,16,18,6,7,8,17,15,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCC3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;s2;;s5;s7;s7;s8s9;s8s10;s6;s6;s2s3s7;;s4s5s16;s1s16;s6;s13;s13;s13;s14;s14;s14;s9;s10;s11;s12;s5;s16;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3542618 0.0951641 0.0904445 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52428 LenC2= 8319 LenP2D= 26351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.78D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1244.03143396787 -1243.86807614550 0.163357822369 -1244.25061163480 -0.382535489302 -1244.29122678067 -0.040615145869 -1244.41334155111 -0.122114770437 -1244.42374102655 -0.010399475441 -1244.42641897285 -0.002677946301 -1244.42679991920 -0.000380946350 -1244.42683433819 -0.000034418993 -1244.42683830907 -0.000003970877 -1244.42683685500 0.000001454073 -1244.42683892887 -0.000002073876 -1244.42683888500 0.000000043875 -1244.42683895727 -0.000000072272 -1244.42683896248 -0.000000005209 -1244.42683896265 -0.000000000170 -1244.42683896275 -0.000000000105 -1244.42683896275 -0.000000000001 -1244.42683896 18 1.239324828803e+03 -5.513650733782e+03 1.734775986995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907200. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 5.55D+02 1.90D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.46D+02 2.66D+00. 102 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 4.63D-01 5.64D-02. 102 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.20D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 5.25D-08 1.70D-05. 11 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 5.28D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.34D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 490 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.194 0.742 157.770 5.249 -2.353 92.717 453.364 -19.331 343.878 17.164 -15.300 140.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1939.400S Tue Jan 9 19:00:44 2018 -100.69250 -18.79935 -18.76224 -18.75430 -14.06782 -10.03191 -10.02564 -9.97696 -9.96592 -9.96283 -9.93942 -9.92887 -9.92791 -9.92416 -9.92139 -9.91596 -9.89311 -9.89003 -9.17121 -6.99697 -6.98335 -6.98314 -0.99980 -0.97622 -0.92308 -0.88762 -0.79390 -0.78218 -0.73066 -0.71645 -0.69493 -0.69099 -0.62860 -0.62381 -0.58327 -0.58300 -0.55771 -0.53011 -0.50509 -0.50140 -0.47811 -0.46275 -0.44907 -0.41985 -0.41392 -0.41067 -0.40559 -0.39674 -0.39368 -0.39213 -0.38554 -0.37307 -0.36680 -0.35746 -0.35443 -0.35192 -0.34762 -0.34536 -0.32941 -0.31969 -0.31708 -0.31561 -0.28871 -0.28465 -0.26185 -0.25747 -0.25302 -0.24286 -0.22812 -0.22426 -0.21713 -0.09169 -0.05292 -0.04835 -0.02868 0.01199 0.02789 0.05697 0.08167 0.08289 0.08783 0.10245 0.10278 0.11135 0.11507 0.12508 0.13895 0.14160 0.14313 0.14465 0.15245 0.15879 0.16739 0.16825 0.17383 0.18143 0.18373 0.18836 0.19421 0.20012 0.20517 0.21049 0.21913 0.23483 0.24688 0.25220 0.25779 0.26247 0.27239 0.27566 0.27923 0.28479 0.28997 0.29574 0.30265 0.31017 0.31880 0.32398 0.32570 0.33662 0.34134 0.34969 0.35388 0.35695 0.36445 0.36852 0.37711 0.38702 0.38989 0.39989 0.40321 0.40739 0.42669 0.43063 0.43979 0.45207 0.46381 0.47416 0.48886 0.49525 0.50611 0.51398 0.53560 0.56606 0.57392 0.59672 0.60871 0.61790 0.64734 0.65391 0.66802 0.67649 0.69901 0.70614 0.73327 0.73482 0.75714 0.77656 0.79672 0.81567 0.82308 0.84431 0.85178 0.86973 0.88075 0.90132 0.91623 0.92352 0.93171 0.95068 0.95873 0.96251 0.97978 0.98557 1.00549 1.03159 1.04143 1.05768 1.06321 1.08849 1.09374 1.11064 1.12025 1.13244 1.13349 1.16206 1.19779 1.23356 1.25037 1.26729 1.29194 1.33017 1.37956 1.40586 1.46344 1.68291 1.69430 1.77637 5.89828 5.90259 5.91952 8.67607 22.27312 22.39751 22.48192 22.48451 22.51667 22.56160 22.57660 22.61277 22.62272 22.62898 22.65530 22.71632 22.76872 31.47514 41.52620 41.53437 41.56547 217.55377 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O O N 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 -0.066458 -0.298635 -0.265987 -0.248982 -0.450731 0.044657 0.234032 0.490884 -0.334949 -0.342008 -0.447989 -0.334987 -0.686644 -0.683811 0.186424 -0.498135 0.215856 -0.560315 0.232588 0.209461 0.233362 0.222066 0.212714 0.254015 0.219771 0.272386 0.271683 0.225027 0.309060 0.311240 0.269810 0.235937 0.269760 0.298895 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 O O N C C C C C C C C C C C C C -0.066458 -0.298635 -0.265987 -0.248982 -0.139491 0.277245 0.234032 0.490884 -0.062563 -0.070325 -0.222962 -0.025927 -0.021756 0.002689 0.186424 0.007613 0.215856 0.008341 0.00000 -3.79508425e-01 4.39827108e-01 -4.07006725e-02 3.01193668e+02 7.41632339e-01 1.57769932e+02 5.24879172e+00 -2.35253790e+00 9.27172611e+01 -9.0599 -3.7915 -1.4121 -0.0019 -0.0012 0.0011 18.5654 29.5263 39.0341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4894 29.5186 39.0020 45.9063 56.8751 67.6673 81.2526 91.6604 112.6699 154.6852 173.7645 193.0476 200.2923 230.6205 254.6674 271.7494 313.7558 323.8805 352.6599 388.7422 411.2319 412.7827 443.6058 494.4238 512.0367 569.5375 607.9942 629.1541 660.1036 668.4089 680.1215 752.4112 760.1927 780.5929 784.4781 799.1173 836.1664 844.6140 882.5791 904.6821 927.3558 931.8539 940.2353 983.0952 989.8824 1005.2467 1008.7651 1062.5328 1072.5586 1104.0954 1117.1840 1121.8404 1156.2873 1177.6929 1178.5293 1186.7930 1248.5459 1250.4698 1261.3996 1282.7957 1305.6914 1327.1663 1334.3605 1337.8316 1374.1514 1381.5286 1397.8509 1419.2705 1446.4820 1457.3908 1461.4959 1464.8543 1473.0875 1488.1454 1494.4663 1505.4090 1585.0869 1609.3466 1618.7229 1627.5801 2989.6750 2992.9867 2995.6834 3027.5543 3054.8844 3076.9616 3084.6167 3093.3208 3098.7144 3105.4850 3116.6956 3163.5617 3165.5950 3172.2753 3199.8453 3521.0247 6.3732 3.1188 2.6949 5.4426 3.8148 6.1527 4.6009 5.4573 4.8783 5.2490 5.8238 1.0433 4.6256 1.6708 2.1605 6.0250 5.0153 3.7500 4.8238 4.6110 3.0863 2.9814 3.4104 3.7479 2.9507 3.6953 5.7777 7.0748 1.2028 6.7764 4.1918 3.8706 4.3598 3.2574 1.9506 3.2127 5.2668 1.4006 1.5073 2.5837 1.2339 6.3440 1.3750 1.3612 1.5470 3.3751 1.3340 5.1647 3.9252 1.7164 1.2213 1.3320 2.0515 1.8601 1.7321 1.3672 2.2814 1.2479 2.2878 1.2120 1.4131 1.5893 1.5534 1.3138 4.6141 1.2628 1.2288 4.5471 1.0888 1.0518 1.0930 1.0480 1.0517 1.0520 2.1224 2.9848 6.0268 9.7839 4.9166 5.9034 1.0357 1.0360 1.0596 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