Gaussian 09 GINC-KIMIK2031 CBGUSER 000065814 EM64L-G09RevD.01 31-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 273.0505999999998 0 1 AuxInfo=1/0/N:9,10,11,18,17,15,7,12,16,8,14,13,6,2,1,5,3,4/E:(1,2,3)/CRV:4.3,5.3,6.3,9.3,11.3,12.3/rA:37ClClOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s6;s6;s6;s4s8;s4;s1s13;s13;s2s15;s14;s16s17;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s3;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3251.inp" -scrdir="/scratch/" chk=000065814.chk nprocshared=4 mem=7GB #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 000065814 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 35 35 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 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 14 16 8 34 12 13 6 7 19 9 10 11 8 20 21 12 22 23 24 25 26 27 28 29 30 31 32 33 14 15 17 16 35 18 18 36 37 1.7251 1.7209 1.4304 0.9725 1.4242 1.3693 1.4666 1.4531 1.0192 1.5324 1.5324 1.5332 1.5306 1.0942 1.0951 1.5271 1.0967 1.0963 1.096 1.0963 1.095 1.0966 1.0973 1.0961 1.0973 1.0946 1.0964 1.0968 1.3918 1.3921 1.3949 1.3949 1.0864 1.3947 1.3949 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 8 12 6 6 7 5 5 5 9 9 10 5 5 5 8 8 20 3 3 3 7 7 12 6 6 6 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 4 4 4 8 8 32 4 4 14 1 1 13 13 13 16 2 2 15 14 14 18 16 16 17 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 13 7 19 19 9 10 11 10 11 11 8 20 21 20 21 21 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 32 33 32 33 33 14 15 15 13 17 17 16 35 35 15 18 18 18 36 36 17 37 37 107.6005 116.7032 110.5736 109.1823 110.0186 108.5826 108.5748 109.3807 110.0646 110.0956 110.1055 112.0773 113.427 111.7334 107.2505 105.4876 106.3575 108.1782 108.6784 107.2766 113.2873 110.2592 108.9732 111.3326 111.1943 111.3918 107.5146 107.7242 107.4872 113.6456 111.7921 110.061 108.6114 105.6506 106.6755 111.6198 110.0308 113.7906 106.6647 108.6535 105.6795 108.8479 112.9104 107.8691 108.9776 109.0084 109.1597 121.0333 118.5386 120.4281 121.2041 119.0124 119.7835 119.7801 122.0798 118.1036 120.014 119.9815 120.0045 120.0026 120.87 119.1274 120.0013 120.8025 119.1962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 34 34 34 13 13 13 12 12 7 7 7 19 19 19 6 6 6 19 19 19 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 5 5 5 20 20 20 21 21 21 3 3 3 7 7 7 22 22 22 4 4 15 15 4 4 14 14 1 1 13 13 13 13 35 35 2 2 15 15 14 14 36 36 3 3 3 4 4 4 4 4 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 12 12 12 13 13 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 7 12 22 8 32 33 14 15 9 10 11 9 10 11 8 20 21 8 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 12 22 3 12 22 3 12 22 4 32 33 4 32 33 4 32 33 1 17 1 17 16 35 16 35 18 36 18 36 2 18 2 18 17 37 17 37 16 37 16 37 60.8948 -175.7211 -58.0394 -150.7092 -29.5565 91.1488 149.9999 -29.9989 -179.5712 -59.9133 60.2614 59.2494 178.9072 -60.9181 -179.8388 -58.2038 62.0042 -59.1564 62.4787 -177.3133 59.4959 179.361 -60.7688 -59.227 60.6381 -179.4917 179.2181 -60.9168 58.9533 74.7072 -48.678 -167.0372 -166.5651 70.0497 -48.3095 -45.016 -168.4012 73.2396 50.0553 168.2731 -73.3612 -69.1812 49.0366 167.4023 169.2881 -72.494 45.8717 -177.3474 62.1018 -60.3212 57.5396 -63.0112 174.5658 -55.5424 -176.0932 61.4838 -61.6598 174.8097 55.7612 58.6071 -64.9234 176.028 -178.2581 58.2114 -60.8372 -0.0223 179.9974 179.9765 -0.0038 179.9965 -2.2448 -0.0024 177.7563 -179.9664 0.0086 0.0143 179.9893 179.9958 -0.0021 2.1487 -177.8492 -179.9852 0.0047 0.0127 -179.9974 -0.0188 179.9911 -179.9942 0.0157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 222 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 37 37 37 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= 11935 NPrTT= 58403 LenC2= 10511 LenP2D= 32834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.92D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00314 0.00334 0.00339 0.00393 0.00521 0.00691 0.00894 0.01176 0.02024 0.02142 0.02156 0.02158 0.02159 0.02163 0.02166 0.02178 0.02188 0.02232 0.02403 0.04378 0.04534 0.04967 0.05010 0.05420 0.05485 0.05523 0.05546 0.05581 0.05618 0.05632 0.05680 0.05827 0.06064 0.06214 0.07610 0.09138 0.11222 0.12233 0.12939 0.13358 0.14961 0.15252 0.15597 0.15966 0.15993 0.16000 0.16000 0.16000 0.16002 0.16013 0.16033 0.16038 0.16114 0.16231 0.16337 0.16964 0.18285 0.20617 0.21916 0.22412 0.23998 0.24567 0.24995 0.25009 0.25314 0.27084 0.28143 0.29094 0.29277 0.29936 0.30316 0.32340 0.33061 0.33353 0.33919 0.34000 0.34051 0.34067 0.34090 0.34103 0.34125 0.34175 0.34222 0.34242 0.34302 0.34367 0.34424 0.35114 0.35150 0.35421 0.35786 0.37324 0.40935 0.41425 0.42131 0.42651 0.43549 0.44628 0.46490 0.46700 0.46810 0.48649 0.52832 0.54920 RFO step: Lambda=-1.39680778D-07. 1 2 3 0.00117553 0.00000118 0.00000000 0.00000087 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.43126 3.44698 2.78836 1.87182 2.79572 2.62047 2.83609 2.79497 1.94833 2.92645 2.92719 2.94498 2.92644 2.09946 2.09126 2.88918 2.10089 2.08698 2.08725 2.09292 2.08998 2.08663 2.08847 2.09092 2.09003 2.08965 2.09056 2.09024 2.68801 2.68164 2.65153 2.65924 2.06330 2.65540 2.67576 2.06681 2.06419 1.90685 2.06967 2.06634 1.91608 1.90368 1.85127 1.91215 1.96147 1.90329 1.91200 1.92177 1.92849 1.98680 1.90183 1.88132 1.88047 1.88160 1.94208 1.84702 1.92396 1.98655 1.89678 1.86558 1.92432 1.93232 1.93702 1.89815 1.88927 1.88143 1.95685 1.91941 1.92364 1.89098 1.87235 1.89906 1.93020 1.93800 1.94005 1.88857 1.88438 1.88059 1.89144 1.89691 1.92408 1.92642 1.89530 1.92943 2.04048 2.17312 2.06958 2.07864 2.08593 2.11861 2.07723 2.11189 2.09406 2.06213 2.07805 2.14301 2.09857 2.08824 2.09638 2.05930 2.11539 2.10849 0.83988 3.00610 -1.26585 3.04976 -1.13950 0.97769 3.08233 -0.05688 3.04002 -1.19120 0.95110 0.83918 2.89115 -1.24973 2.68902 -1.47447 0.62613 -1.38737 0.73232 2.83292 1.01992 3.12122 -1.07331 -1.03794 1.06335 -3.13117 3.14089 -1.04101 1.04766 1.16621 -0.93887 -3.03257 -3.09785 1.08026 -1.01344 -0.99950 -3.10457 1.08491 1.02546 3.12232 -1.06750 -1.02776 1.06910 -3.12072 -3.12085 -1.02399 1.06938 3.00709 0.92212 -1.15446 0.82610 -1.25887 2.94774 -1.20019 2.99803 0.92146 -1.50101 2.70680 0.58918 0.63711 -1.43827 2.72730 2.73139 0.65601 -1.46161 -0.01684 3.13081 3.12252 -0.01302 -3.13270 0.00735 0.01131 -3.13183 -3.12974 0.00976 0.00578 -3.13791 3.13948 -0.00269 -0.00059 3.14043 3.13640 -0.00215 -0.00462 3.14002 0.00307 -3.14156 -3.13642 0.00214 -0.00002 0.00005 -0.00004 -0.00003 0.00002 -0.00005 -0.00006 -0.00005 0.00001 -0.00004 0.00002 0.00001 0.00007 0.00004 0.00002 0.00009 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00007 0.00001 0.00004 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00012 0.00032 -0.00006 -0.00003 0.00007 0.00002 -0.00002 -0.00004 -0.00005 0.00002 0.00003 -0.00002 -0.00009 0.00001 -0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00008 0.00007 -0.00002 -0.00008 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00008 0.00004 -0.00003 0.00011 0.00004 -0.00002 -0.00001 0.00000 0.00005 -0.00005 0.00006 0.00009 -0.00010 0.00003 -0.00008 -0.00001 -0.00002 0.00004 -0.00004 0.00005 -0.00008 0.00005 -0.00001 0.00002 -0.00005 0.00004 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00007 -0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00007 0.00007 -0.00016 -0.00002 0.00007 -0.00003 0.00004 0.00001 -0.00005 -0.00003 -0.00008 0.00010 -0.00007 0.00000 0.00007 -0.00007 -0.00007 0.00015 -0.00004 -0.00001 0.00005 -0.00009 0.00003 0.00006 -0.00062 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0.00041 0.00028 0.00021 0.00030 0.00017 0.00041 0.00050 0.00038 -0.00010 -0.00019 -0.00028 -0.00016 -0.00025 -0.00034 -0.00007 -0.00017 -0.00025 0.00018 0.00041 -0.00007 0.00016 -0.00029 -0.00038 -0.00002 -0.00011 0.00003 0.00014 -0.00020 -0.00009 -0.00015 -0.00009 -0.00006 0.00000 0.00012 0.00011 0.00006 0.00005 0.00009 0.00010 -0.00002 -0.00002 -0.00001 0.00037 -0.00018 -0.00006 0.00002 -0.00005 -0.00017 -0.00026 -0.00004 -0.00010 0.00008 0.00002 0.00014 0.00010 0.00006 0.00013 -0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00005 0.00002 0.00004 0.00000 0.00004 -0.00001 -0.00018 0.00010 0.00007 -0.00007 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00013 -0.00022 0.00007 0.00019 0.00019 0.00001 -0.00002 0.00006 0.00004 -0.00002 -0.00007 0.00021 0.00012 -0.00006 -0.00001 -0.00013 -0.00015 -0.00001 0.00000 -0.00009 -0.00002 -0.00004 0.00016 0.00006 -0.00004 0.00002 -0.00005 0.00003 -0.00001 -0.00004 0.00000 0.00012 0.00000 -0.00003 -0.00005 0.00017 0.00005 0.00005 -0.00015 0.00005 -0.00017 -0.00006 0.00024 -0.00035 -0.00007 0.00028 -0.00005 0.00013 -0.00016 0.00003 0.00001 -0.00007 0.00006 -0.00011 0.00016 -0.00005 -0.00008 -0.00006 0.00014 -0.00003 0.00000 0.00003 -0.00008 0.00005 0.00004 -0.00391 -0.00394 -0.00379 0.00100 0.00101 0.00090 0.00010 0.00040 0.00023 0.00028 0.00021 -0.00027 -0.00023 -0.00029 0.00060 0.00082 0.00068 0.00110 0.00132 0.00118 0.00034 0.00029 0.00025 0.00033 0.00028 0.00025 0.00040 0.00036 0.00032 0.00021 0.00024 0.00022 0.00024 0.00027 0.00025 0.00020 0.00022 0.00021 0.00041 0.00036 0.00021 0.00038 0.00033 0.00017 0.00038 0.00033 0.00018 0.00083 0.00085 0.00069 0.00055 0.00057 0.00040 0.00079 0.00082 0.00065 -0.00006 -0.00027 -0.00035 -0.00009 -0.00030 -0.00038 -0.00004 -0.00025 -0.00032 0.00039 0.00060 0.00010 0.00032 -0.00045 -0.00069 -0.00015 -0.00038 -0.00005 0.00009 -0.00026 -0.00013 -0.00018 -0.00009 0.00005 0.00015 0.00025 0.00020 0.00015 0.00010 0.00003 0.00008 -0.00011 -0.00006 3.43125 3.44736 2.78818 1.87176 2.79574 2.62042 2.83592 2.79471 1.94829 2.92635 2.92727 2.94500 2.92659 2.09956 2.09132 2.88931 2.10084 2.08698 2.08725 2.09292 2.09000 2.08662 2.08852 2.09094 2.09007 2.08965 2.09060 2.09022 2.68783 2.68174 2.65160 2.65917 2.06330 2.65541 2.67577 2.06680 2.06418 1.90698 2.06945 2.06641 1.91627 1.90387 1.85128 1.91213 1.96153 1.90334 1.91198 1.92170 1.92870 1.98692 1.90177 1.88130 1.88033 1.88145 1.94206 1.84702 1.92387 1.98654 1.89674 1.86574 1.92437 1.93228 1.93704 1.89811 1.88930 1.88142 1.95681 1.91942 1.92376 1.89098 1.87232 1.89901 1.93037 1.93805 1.94010 1.88841 1.88443 1.88042 1.89138 1.89715 1.92373 1.92634 1.89558 1.92938 2.04061 2.17296 2.06961 2.07865 2.08586 2.11866 2.07712 2.11205 2.09401 2.06204 2.07799 2.14315 2.09854 2.08823 2.09641 2.05921 2.11544 2.10853 0.83597 3.00216 -1.26964 3.05076 -1.13849 0.97859 3.08243 -0.05649 3.04024 -1.19093 0.95132 0.83891 2.89092 -1.25002 2.68962 -1.47365 0.62680 -1.38628 0.73364 2.83409 1.02026 3.12151 -1.07305 -1.03761 1.06363 -3.13092 3.14129 -1.04065 1.04798 1.16642 -0.93863 -3.03235 -3.09761 1.08053 -1.01319 -0.99930 -3.10435 1.08512 1.02587 3.12268 -1.06729 -1.02738 1.06943 -3.12054 -3.12047 -1.02365 1.06956 3.00791 0.92297 -1.15377 0.82664 -1.25830 2.94814 -1.19939 2.99885 0.92210 -1.50107 2.70653 0.58883 0.63702 -1.43857 2.72692 2.73135 0.65576 -1.46194 -0.01645 3.13141 3.12263 -0.01270 -3.13315 0.00666 0.01116 -3.13221 -3.12978 0.00985 0.00551 -3.13804 3.13929 -0.00277 -0.00054 3.14058 3.13665 -0.00195 -0.00447 3.14012 0.00309 -3.14148 -3.13653 0.00208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000018 0.004411 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.036511e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 14 16 8 34 12 13 6 7 19 9 10 11 8 20 21 12 22 23 24 25 26 27 28 29 30 31 32 33 14 15 17 16 35 18 18 36 37 1.8157 1.8241 1.4755 0.9905 1.4794 1.3867 1.5008 1.479 1.031 1.5486 1.549 1.5584 1.5486 1.111 1.1066 1.5289 1.1117 1.1044 1.1045 1.1075 1.106 1.1042 1.1052 1.1065 1.106 1.1058 1.1063 1.1061 1.4224 1.4191 1.4031 1.4072 1.0919 1.4052 1.4159 1.0937 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 8 12 6 6 7 5 5 5 9 9 10 5 5 5 8 8 20 3 3 3 7 7 12 6 6 6 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 4 4 4 8 8 32 4 4 14 1 1 13 13 13 16 2 2 15 14 14 18 16 16 17 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 13 7 19 19 9 10 11 10 11 11 8 20 21 20 21 21 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 32 33 32 33 33 14 15 15 13 17 17 16 35 35 15 18 18 18 36 36 17 37 37 109.2547 118.5832 118.3926 109.783 109.073 106.0701 109.5581 112.3837 109.0507 109.5497 110.1092 110.4946 113.8351 108.967 107.7915 107.7428 107.8076 111.2728 105.8265 110.2349 113.8212 108.6777 106.8899 110.2551 110.7138 110.9831 108.756 108.2472 107.7982 112.1191 109.9743 110.2164 108.3452 107.278 108.8081 110.5926 111.0392 111.1569 108.2068 107.9671 107.7499 108.3717 108.6847 110.2416 110.3755 108.5925 110.548 116.9111 124.5105 118.5783 119.097 119.5149 121.3871 119.0168 121.0025 119.9807 118.1513 119.0634 122.7853 120.2391 119.6471 120.1137 117.9892 121.2031 120.8074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 34 34 34 13 13 13 12 12 7 7 7 19 19 19 6 6 6 19 19 19 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 5 5 5 20 20 20 21 21 21 3 3 3 7 7 7 22 22 22 4 4 15 15 4 4 14 14 1 1 13 13 13 13 35 35 2 2 15 15 14 14 36 3 3 3 4 4 4 4 4 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 12 12 12 13 13 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 7 12 22 8 32 33 14 15 9 10 11 9 10 11 8 20 21 8 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 12 22 3 12 22 3 12 22 4 32 33 4 32 33 4 32 33 1 17 1 17 16 35 16 35 18 36 18 36 2 18 2 18 17 37 17 37 16 37 16 48.1215 172.2367 -72.5278 174.7382 -65.2887 56.0178 176.6045 -3.2592 174.1801 -68.2509 54.4941 48.0816 165.6506 -71.6043 154.0696 -84.4811 35.8744 -79.4906 41.9587 162.3142 58.4373 178.8326 -61.4959 -59.4696 60.9256 -179.4029 179.9595 -59.6453 60.0262 66.8187 -53.7931 -173.7535 -177.4939 61.8943 -58.066 -57.2669 -177.8787 62.1609 58.7543 178.8958 -61.1632 -58.8864 61.2552 -178.8038 -178.8116 -58.6701 61.2709 172.2933 52.8335 -66.1456 47.3318 -72.128 168.8929 -68.7656 171.7746 52.7955 -86.0014 155.0881 33.7576 36.5036 -82.4069 156.2626 156.4969 37.5864 -83.7442 -0.9646 179.3821 178.9074 -0.7458 -179.4906 0.4211 0.6478 -179.4404 -179.3208 0.5591 0.331 -179.789 179.8788 -0.154 -0.0339 179.9334 179.7025 -0.1229 -0.2645 179.9101 0.1757 -179.9982 -179.7037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.0505999999998 AuxInfo=1/0/N:9,10,11,18,17,15,7,12,16,8,14,13,6,2,1,5,3,4/E:(1,2,3)/CRV:4.3,5.3,6.3,9.3,11.3,12.3/rA:37ClClOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s6;s6;s6;s4s8;s4;s1s13;s13;s2s15;s14;s16s17;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s3;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.235618 0.000000 5.022350 7.509388 0.000000 3.006712 5.074493 2.810411 0.000000 4.867776 6.964416 3.698929 3.544708 0.000000 5.083907 7.902334 4.798219 4.592711 1.466552 0.000000 4.425686 7.283263 2.398922 2.922188 1.453149 2.400044 0.000000 4.835628 6.701401 1.430414 2.401169 2.475131 3.776593 1.530586 0.000000 6.030026 7.955304 6.102587 5.588495 2.435463 1.532431 3.740565 4.909726 0.000000 6.090972 9.306319 5.001407 5.561928 2.435330 1.532415 2.838561 4.243248 2.511567 0.000000 3.951533 7.802780 5.053255 4.364867 2.448260 1.533246 2.858477 4.261766 2.512723 2.512861 0.000000 4.324607 5.209822 2.403623 1.424159 3.032891 4.375611 2.554019 1.527141 5.269004 5.248240 4.633766 0.000000 2.720489 3.995849 4.176782 1.369255 4.179973 5.073385 3.941489 3.617160 5.803658 6.281751 4.665542 2.378163 0.000000 1.725104 4.510705 5.084145 2.403542 4.757659 5.298711 4.571391 4.622086 5.994782 6.546390 4.504826 3.619985 1.391824 0.000000 4.012967 2.703496 4.943535 2.373600 4.800040 5.825657 4.799638 4.233540 6.302377 7.109387 5.647883 2.751567 1.392065 2.416102 0.000000 4.514753 1.720895 6.319382 3.650740 5.816410 6.673134 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0.25014 0.51400 0.26678 0.51457 0.26729 0.51450 0.26747 0.51612 0.25529 0.51734 0.26935 0.51784 0.23682 0.49986 0.15828 0.51508 0.19708 0.51412 0.22382 0.51483 0.22636 -1.5814 1.1090 -1.1283 2.2369 -115.9714 -119.2728 -128.6224 7.2214 -0.5196 6.3050 5.3175 2.0161 -7.3336 7.2214 -0.5196 6.3050 -90.8087 -21.2871 0.1897 -26.8918 -7.3720 31.6145 -21.0868 -9.5954 -10.0821 12.8271 -5804.3545 -1641.6267 -1524.6652 173.6335 179.8322 89.7294 0.3685 143.4370 -31.1374 -1081.3413 -1257.3210 -523.3750 -13.4293 52.3450 13.5000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.0505999999998 AuxInfo=1/0/N:9,10,11,18,17,15,7,12,16,8,14,13,6,2,1,5,3,4/E:(1,2,3)/CRV:4.3,5.3,6.3,9.3,11.3,12.3/rA:37ClClOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s6;s6;s6;s4s8;s4;s1s13;s13;s2s15;s14;s16s17;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s3;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421836 0.000000 5.378130 7.393867 0.000000 2.953950 5.262793 3.075230 0.000000 4.547297 7.699148 3.788767 3.038232 0.000000 5.291627 9.007721 5.029588 4.417777 1.500796 0.000000 4.504151 7.839454 2.496688 2.765557 1.479032 2.559478 0.000000 4.991771 6.976122 1.475536 2.439676 2.487885 3.843376 1.548607 0.000000 5.664829 8.908608 6.221297 5.006850 2.436656 1.548610 3.832913 4.887104 0.000000 6.713478 10.060188 5.325723 5.490442 2.491640 1.549004 3.135086 4.235814 2.522611 0.000000 4.917685 9.707369 5.482276 4.850395 2.542117 1.558416 3.068844 4.586357 2.538110 2.547152 0.000000 4.420672 5.457051 2.396916 1.479433 2.955984 4.456647 2.578408 1.528888 5.120673 5.176325 5.247478 0.000000 2.798606 4.105712 4.269697 1.386692 4.170755 5.468589 4.125300 3.741137 5.770263 6.662179 5.863608 2.464684 0.000000 1.815743 4.606204 5.272579 2.394108 4.827542 5.896795 4.857427 4.824696 6.103015 7.259484 5.976480 3.752961 1.422435 0.000000 4.114544 2.780203 4.906632 2.483224 5.097107 6.456691 5.119732 4.400405 6.613475 7.541116 7.063497 2.902235 1.419063 2.442994 0.000000 4.597849 1.824064 6.247920 3.737462 6.328354 7.602940 6.440216 5.798838 7.596719 8.778106 8.128471 4.308024 2.435417 2.782184 1.407211 0.000000 2.788541 4.102315 6.543759 3.695789 6.124658 7.146188 6.244162 6.132266 7.169696 8.545714 7.221453 4.927277 2.463950 1.403128 2.832488 2.418046 0.000000 4.113793 2.791408 6.981782 4.241113 6.798951 7.936816 6.949013 6.563341 7.874607 9.255932 8.232755 5.170108 2.857067 2.444337 2.469057 1.405177 1.415949 0.000000 3.746015 6.968125 4.109545 2.484746 1.031010 2.088729 2.060851 2.845850 2.533355 3.379996 2.846856 2.795193 3.404646 3.937801 4.387262 5.519567 5.184664 5.887194 0.000000 3.716311 7.832616 2.628869 2.572405 2.179419 3.081554 1.110987 2.164226 4.329817 3.895029 3.066299 2.906026 3.867562 4.347003 5.054701 6.287465 5.749008 6.612602 2.374706 0.000000 5.439197 8.878884 2.795340 3.843894 2.115699 2.667150 1.106649 2.160412 4.132425 2.711789 3.087453 3.500274 5.216564 5.931054 6.182031 7.521692 7.325456 8.048443 2.953183 1.791916 0.000000 5.998391 7.375008 2.132586 3.349065 2.777914 3.992635 2.176432 1.111744 4.954167 4.041626 5.000441 2.135681 4.551520 5.731451 4.991955 6.394918 6.988947 7.292085 3.333972 3.074212 2.429763 0.000000 6.237752 8.613455 6.289907 5.136172 2.663569 2.191357 4.103305 4.862246 1.104383 2.759127 3.505391 4.995586 5.852897 6.378768 6.484982 7.480692 7.397927 7.918820 2.808757 4.794943 4.422373 4.724625 0.000000 6.454265 9.944048 7.157999 6.060421 3.416299 2.197309 4.712798 5.869904 1.104527 2.778208 2.783158 6.202384 6.815335 7.046614 7.686195 8.626841 8.075533 8.832694 3.582497 5.162531 4.842215 5.897693 1.795573 0.000000 4.920396 8.311662 6.395262 4.661531 2.701556 2.202985 4.079240 5.089271 1.107523 3.499646 2.791625 5.049208 5.212583 5.355552 6.087298 6.934594 6.318797 7.068401 2.354055 4.363665 4.607272 5.338464 1.792272 1.787295 0.000000 6.860911 10.391365 4.847262 5.572118 2.828295 2.216459 2.914832 4.007656 3.506350 1.105967 2.797501 5.201945 6.855922 7.484699 7.782975 9.080944 8.834504 9.579380 3.806805 3.621811 2.141209 3.838923 3.795366 3.790893 4.379240 0.000000 7.189058 9.782819 5.358988 5.581581 2.690952 2.187970 3.422008 4.163778 2.775141 1.104198 3.509315 5.018759 6.712421 7.476476 7.407475 8.660731 8.725021 9.279852 3.576803 4.372865 3.091178 3.710076 2.552295 3.150601 3.789997 1.791968 0.000000 7.414412 10.990918 6.391825 6.472525 3.451445 2.191798 4.163859 5.333120 2.747412 1.105170 2.807903 6.245338 7.594663 8.085150 8.502466 9.690989 9.336086 10.096841 4.227205 4.812543 3.697766 5.138487 3.082008 2.542388 3.775663 1.780624 1.796530 0.000000 4.029484 9.183161 5.678486 4.500279 2.802371 2.205877 3.367674 4.806344 2.778568 3.514582 1.106466 5.189449 5.326304 5.216467 6.589460 7.530009 6.385233 7.478509 2.697443 3.100599 3.690100 5.390489 3.796033 3.121415 2.573358 3.825996 4.362944 3.813798 0.000000 5.812337 10.689967 6.509679 5.937216 3.498778 2.211210 4.102821 5.615734 2.804533 2.794679 1.105994 6.312892 6.906934 6.949505 8.094013 9.119564 8.138229 9.174190 3.825499 4.140803 3.963541 5.933534 3.817845 2.594183 3.164506 3.121612 3.818918 2.601679 1.792262 0.000000 5.011266 9.975762 4.966685 4.859784 2.829276 2.212555 2.787365 4.328469 3.511643 2.817405 1.105797 5.211389 5.996540 6.151966 7.243154 8.372955 7.465875 8.505655 3.279246 2.623244 2.574261 4.811675 4.368853 3.808546 3.806403 2.615244 3.818218 3.195919 1.789385 1.786535 0.000000 4.888434 5.265031 3.335760 2.112158 2.883060 4.317132 3.023800 2.176953 4.690912 5.015495 5.354537 1.106278 2.783967 4.081586 2.943358 4.282953 5.135921 5.236048 2.673332 3.572936 3.912551 2.337335 4.364333 5.786066 4.635639 5.245908 4.683884 6.044573 5.323713 6.350599 5.519955 0.000000 4.995995 5.072584 2.419955 2.131788 4.036998 5.534009 3.479989 2.153913 6.215441 6.159166 6.292869 1.106107 2.743280 4.098609 2.793243 4.145414 5.118912 5.155012 3.894620 3.713797 4.288821 2.616819 6.038456 7.298450 6.136823 6.094854 5.943986 7.246922 6.227080 7.368029 6.168879 1.818327 0.000000 5.892285 8.380367 0.990524 3.866366 4.012712 5.037930 2.596904 2.030342 6.378822 5.128095 5.368695 3.269320 5.129573 6.029272 5.859664 7.199471 7.342920 7.875265 4.509337 2.725591 2.497717 2.481626 6.518844 7.220583 6.668094 4.467859 5.252073 6.139625 5.704175 6.321516 4.700704 4.129412 3.395712 0.000000 4.989331 2.890370 4.623783 2.774816 5.105252 6.531030 5.083676 4.103607 6.731682 7.434535 7.324620 2.595574 2.191347 3.443801 1.091852 2.169782 3.924087 3.448009 4.559702 5.217425 6.072666 4.495267 6.455168 7.828148 6.359409 7.649183 7.160871 8.439683 7.002298 8.360682 7.474051 2.496572 2.260157 5.601040 0.000000 2.907668 4.971604 7.364604 4.557776 6.790473 7.668065 6.933074 6.987496 7.647713 9.129603 7.557118 5.883781 3.448983 2.164068 3.926127 3.415945 1.093711 2.180613 5.830674 6.331990 7.983800 7.890186 7.985011 8.466444 6.721623 9.426797 9.403632 9.846766 6.622539 8.400623 7.815661 6.119000 6.127712 8.101301 5.017776 0.000000 4.975367 2.932428 8.044026 5.333289 7.847382 8.943960 8.035517 7.648380 8.794568 10.285991 9.215046 6.238933 3.949368 3.437645 3.457293 2.181302 2.186858 1.092322 6.914821 7.685016 9.135958 8.359203 8.827731 9.718840 7.939654 10.640391 10.302594 11.100783 8.416674 10.123692 9.519703 6.263417 6.175722 8.942615 4.345096 2.524134 0.000000 0.4809254 0.1584860 0.1450268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 221 221 222 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 58403 LenC2= 10284 LenP2D= 31778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.96D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1630.53528203865 -1630.63581087307 -0.100528834421 -1630.91922813472 -0.283417261652 -1630.91968079738 -0.000452662654 -1630.93403276018 -0.014351962801 -1630.93479585379 -0.000763093610 -1630.93482822344 -0.000032369654 -1630.93483993811 -0.000011714666 -1630.93468832402 0.000151614085 -1630.93468893959 -0.000000615569 -1630.93468892505 0.000000014545 -1630.93468929864 -0.000000373591 -1630.93468931303 -0.000000014394 -1630.93468931392 -0.000000000891 -1630.93468931408 -0.000000000161 -1630.93468931406 0.000000000026 -1630.93468931 16 1.626194633527e+03 -7.104058640701e+03 2.216740339143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.22175665e-01 4.36299175e-01 -4.43921814e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 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 1 1 1 -0.025371615 0.002935269 0.032401328 0.026570372 -0.005500025 -0.036262868 0.017757967 -0.017684992 0.016876237 -0.009467630 0.013452159 0.028056931 -0.007773759 -0.011681250 -0.009664030 -0.005953626 0.007393014 0.000304070 0.010847090 -0.017547532 -0.002446518 0.000430470 0.009556251 -0.004715269 -0.002080191 0.001533515 -0.002839931 -0.012226991 0.007098771 -0.000331648 -0.004312103 0.017832444 0.008758497 -0.015268756 -0.024116758 -0.009150728 -0.003500747 -0.012269958 -0.009904891 0.016414709 0.005406999 -0.007898175 0.016332431 0.000693153 -0.015848626 -0.019220429 0.004234005 0.026512663 0.002901299 0.002933293 0.002011089 0.011903751 0.010601972 -0.001594649 0.009589101 0.003520838 -0.004154114 0.005337792 0.000261565 0.009853808 -0.008214025 0.001607534 -0.002989930 -0.000666240 0.004121543 -0.014531318 -0.001728282 -0.004184945 -0.003892348 -0.002487846 0.004739184 0.002765327 0.007141381 0.001738712 -0.001297875 0.001308635 -0.003487278 0.004426303 0.000647472 -0.003611886 -0.004824494 -0.002520853 0.005822959 0.000606543 0.006524841 -0.000225529 -0.000986801 -0.002514263 0.006387773 0.001652012 0.000659466 -0.004787443 0.003045698 0.001670061 0.005020851 -0.004935256 0.001180817 -0.007029089 -0.005516068 -0.013896210 -0.006210817 0.005347644 -0.002869179 -0.003708580 -0.001031531 -0.001065875 0.002674957 0.004118330 0.003920966 0.002479324 -0.001919413 0.036262868 0.010428466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1630.96779912847 -1630.96782012931 -0.000021000838 -1630.96781989914 0.000000230176 -1630.96782030441 -0.000000405271 -1630.96782030669 -0.000000002284 -1630.96782030907 -0.000000002379 -1630.96782030918 -0.000000000108 -1630.96782030918 -0.000000000002 -1630.96782031 8 1.624838093641e+03 -6.991886266200e+03 2.161668563007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709379 -100.708997 -18.810122 -18.764029 -13.976336 -9.993984 -9.979001 -9.974061 -9.963611 -9.960670 -9.938554 -9.934403 -9.932057 -9.927900 -9.921060 -9.881480 -9.881186 -9.879545 -9.188168 -9.187997 -7.014210 -7.013818 -7.000201 -6.999991 -6.999669 -6.999592 -0.991148 -0.931997 -0.826665 -0.822567 -0.796804 -0.753079 -0.727314 -0.704092 -0.686646 -0.660262 -0.626954 -0.615138 -0.611957 -0.580114 -0.551828 -0.533385 -0.495341 -0.494198 -0.470952 -0.457404 -0.455046 -0.430123 -0.419521 -0.416106 -0.408375 -0.397103 -0.393026 -0.389061 -0.372166 -0.367770 -0.365420 -0.354347 -0.350383 -0.341682 -0.332538 -0.325444 -0.324881 -0.317929 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22402 0.97469 1.01010 1.09066 0.92347 1.79566 1.80001 1.79169 0.22783 0.22773 0.22840 0.83337 0.88649 0.78025 0.82339 0.91021 0.75653 0.74383 1.22402 0.97464 1.01030 1.08797 0.93083 1.79554 1.80025 1.79172 0.22791 0.22778 0.22838 0.83117 0.88847 0.78060 0.82397 0.92636 0.76326 1.13237 0.85946 0.94611 0.91951 1.11340 1.15556 1.16443 0.36203 0.41568 0.38408 1.13231 0.85936 0.94277 0.91326 1.05222 1.18230 1.20142 0.26043 0.35167 0.37488 1.15937 0.83096 0.82844 0.80380 0.92994 0.94145 1.16745 0.12462 0.13191 0.42500 1.17448 0.81409 0.73769 0.45044 0.81517 0.83096 0.86892 0.02195 0.01486 0.01167 1.17431 0.81422 0.73062 0.65174 0.93082 0.82072 0.88834 0.16624 0.06266 0.19129 1.17448 0.81393 0.74417 0.56365 0.89774 0.79542 0.84117 0.12682 0.06959 0.05779 1.17427 0.81425 0.72544 0.70274 0.91321 0.88754 0.90233 0.22961 0.17683 0.19758 1.17427 0.81426 0.72659 0.68421 0.87938 0.90632 0.91697 0.15904 0.20108 0.22761 1.17428 0.81428 0.72556 0.69051 0.91670 0.90992 0.87369 0.23127 0.20879 0.14713 1.17441 0.81408 0.74996 0.62682 0.89034 0.85708 0.84450 0.10606 0.12668 0.12954 1.17441 0.81399 0.77621 0.23947 0.78777 0.86096 0.89687 0.00683 -0.03702 -0.07036 1.17441 0.81396 0.73647 0.72641 0.87895 0.87122 0.80777 0.09360 0.16373 0.08874 1.17428 0.81412 0.74627 0.51092 0.88726 0.87937 0.88410 -0.05882 0.23149 0.19609 1.17450 0.81393 0.74660 0.67958 0.86655 0.86373 0.80170 -0.00928 0.11847 0.05993 1.17439 0.81410 0.75605 0.51046 0.88424 0.85575 0.87360 -0.03110 0.19393 0.15149 1.17435 0.81413 0.75068 0.52825 0.93193 0.84295 0.85162 0.17493 0.11929 0.07127 0.50345 0.22353 0.50976 0.24701 0.51765 0.28637 0.51422 0.28229 0.50945 0.26008 0.51064 0.28154 0.51084 0.28134 0.51326 0.28616 0.50941 0.26192 0.51029 0.28083 0.51004 0.27408 0.51023 0.28014 0.51287 0.26846 0.51146 0.25923 0.50999 0.24658 0.48966 0.16886 0.51083 0.20851 0.51027 0.23043 0.51042 0.22780 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl 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 H H H -0.028340 -0.056995 -0.452620 -0.270613 -0.342957 0.259768 -0.430966 -0.084761 -0.723787 -0.689737 -0.692129 -0.319484 0.550869 -0.355245 -0.265078 -0.115714 -0.182914 -0.259399 0.273026 0.243237 0.195983 0.203488 0.230469 0.207825 0.207818 0.200577 0.228676 0.208879 0.215875 0.209632 0.218670 0.229309 0.243430 0.341474 0.280657 0.259302 0.261776 0.00000 -9.50799106e-01 2.32393517e-01 -1.35139619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4167 0.5907 -0.3435 2.5114 -114.9717 -121.6722 -126.6670 8.6532 1.4781 2.1281 6.1319 -0.5686 -5.5633 8.6532 1.4781 2.1281 -134.5729 -20.2715 28.6141 -52.4762 14.0574 52.1103 -50.6563 -17.6442 8.9284 13.8385 -7248.2008 -1701.6288 -1345.5438 463.6823 423.2131 311.7955 -182.8904 320.8499 -183.6832 -1385.7030 -1507.9687 -482.1705 -79.1432 89.2655 112.8376 0 -1630.9678203 9.872E-9 3.08E-5 4.5589339,-0.4227227,-4.1362111,6.4334161,1.0989189,1.5821539 C01 [X(C13H19Cl2N1O2)] -0.9507991 0.2323935 -0.1351396 @ 0.000008895 -0.000005215 -0.000017193 0.000024992 -0.000016405 -0.000039036 -0.000040941 -0.000014868 -0.000060483 0.000062431 -0.000005136 0.000024699 -0.000070902 0.000018287 0.000018655 0.000052791 -0.000029867 -0.000028235 -0.000022500 0.000119217 -0.000069331 -0.000039685 -0.000080396 -0.000022134 0.000008886 -0.000036155 0.000053848 0.000017629 0.000000061 0.000008060 0.000036288 -0.000045250 -0.000030315 0.000052845 -0.000011215 -0.000045370 0.000004750 0.000063621 0.000072348 -0.000068733 -0.000060181 -0.000022435 -0.000047624 -0.000018868 -0.000015527 -0.000039882 0.000015001 0.000023740 0.000029748 0.000028628 -0.000001451 0.000011407 0.000013398 0.000002320 0.000021170 -0.000018995 0.000000301 0.000004858 -0.000009148 0.000043107 -0.000016259 -0.000015372 0.000018463 0.000004724 0.000006308 0.000029606 -0.000007760 0.000006948 -0.000008364 -0.000009122 -0.000000476 -0.000000413 -0.000000105 0.000000659 0.000001438 -0.000000830 -0.000012573 0.000011431 -0.000005565 -0.000000378 0.000002776 -0.000032132 0.000003923 -0.000004721 0.000000133 0.000026225 0.000013295 -0.000015025 0.000017248 0.000031983 -0.000021209 0.000002872 0.000010152 0.000008630 0.000002744 -0.000008413 0.000023585 0.000026077 0.000014196 0.000039312 0.000030182 0.000021229 0.000021995 -0.000004683 -0.000022479 0.000002083 -0.000003036 -0.000004027 0.000001119 0.000006815 -0.000001720 273.0505999999998 AuxInfo=1/0/N:9,10,11,18,17,15,7,12,16,8,14,13,6,2,1,5,3,4/E:(1,2,3)/CRV:4.3,5.3,6.3,9.3,11.3,12.3/rA:37ClClOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s6;s6;s6;s4s8;s4;s1s13;s13;s2s15;s14;s16s17;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s3;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000065814 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.0505999999998 0 1 AuxInfo=1/0/N:9,10,11,18,17,15,7,12,16,8,14,13,6,2,1,5,3,4/E:(1,2,3)/CRV:4.3,5.3,6.3,9.3,11.3,12.3/rA:37ClClOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s6;s6;s6;s4s8;s4;s1s13;s13;s2s15;s14;s16s17;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s3;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20378.inp" -scrdir="/scratch/" chk=000065814-Freq.chk nprocshared=8 mem=31GB #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 000065814 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 35 35 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 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000276 0.000063 0.081229 0.028136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.408540e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1574.4117892741 234 532 234 77 77 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.0505999999998 AuxInfo=1/0/N:9,10,11,18,17,15,7,12,16,8,14,13,6,2,1,5,3,4/E:(1,2,3)/CRV:4.3,5.3,6.3,9.3,11.3,12.3/rA:37ClClOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s6;s6;s6;s4s8;s4;s1s13;s13;s2s15;s14;s16s17;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s3;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421837 0.000000 5.378129 7.393867 0.000000 2.953949 5.262793 3.075230 0.000000 4.547296 7.699148 3.788766 3.038232 0.000000 5.291626 9.007721 5.029588 4.417776 1.500796 0.000000 4.504150 7.839455 2.496688 2.765558 1.479032 2.559478 0.000000 4.991771 6.976122 1.475536 2.439677 2.487885 3.843377 1.548608 0.000000 5.664828 8.908608 6.221297 5.006850 2.436656 1.548611 3.832913 4.887105 0.000000 6.713478 10.060189 5.325724 5.490442 2.491641 1.549004 3.135086 4.235814 2.522612 0.000000 4.917684 9.707370 5.482276 4.850395 2.542117 1.558415 3.068844 4.586357 2.538111 2.547152 0.000000 4.420671 5.457052 2.396915 1.479433 2.955983 4.456647 2.578408 1.528887 5.120673 5.176324 5.247478 0.000000 2.798606 4.105712 4.269696 1.386692 4.170754 5.468589 4.125300 3.741137 5.770263 6.662179 5.863608 2.464684 0.000000 1.815743 4.606204 5.272579 2.394108 4.827543 5.896795 4.857427 4.824696 6.103015 7.259485 5.976480 3.752961 1.422435 0.000000 4.114544 2.780204 4.906631 2.483224 5.097107 6.456691 5.119732 4.400405 6.613475 7.541116 7.063497 2.902235 1.419063 2.442994 0.000000 4.597849 1.824065 6.247920 3.737462 6.328354 7.602940 6.440216 5.798838 7.596719 8.778106 8.128471 4.308025 2.435417 2.782184 1.407211 0.000000 2.788541 4.102315 6.543759 3.695788 6.124658 7.146187 6.244162 6.132266 7.169696 8.545714 7.221453 4.927277 2.463950 1.403128 2.832489 2.418046 0.000000 4.113793 2.791408 6.981781 4.241113 6.798951 7.936816 6.949014 6.563341 7.874607 9.255933 8.232755 5.170108 2.857067 2.444337 2.469057 1.405177 1.415949 0.000000 3.746014 6.968125 4.109544 2.484746 1.031010 2.088730 2.060851 2.845849 2.533356 3.379996 2.846856 2.795192 3.404645 3.937801 4.387261 5.519567 5.184663 5.887194 0.000000 3.716311 7.832617 2.628869 2.572406 2.179420 3.081554 1.110987 2.164226 4.329817 3.895029 3.066299 2.906025 3.867563 4.347003 5.054701 6.287465 5.749008 6.612602 2.374706 0.000000 5.439196 8.878884 2.795341 3.843894 2.115699 2.667149 1.106649 2.160412 4.132425 2.711789 3.087452 3.500273 5.216564 5.931054 6.182031 7.521692 7.325456 8.048443 2.953182 1.791916 0.000000 5.998390 7.375008 2.132586 3.349065 2.777913 3.992635 2.176432 1.111744 4.954167 4.041626 5.000441 2.135680 4.551520 5.731451 4.991954 6.394917 6.988946 7.292085 3.333972 3.074212 2.429763 0.000000 6.237751 8.613455 6.289907 5.136172 2.663569 2.191357 4.103305 4.862246 1.104383 2.759127 3.505392 4.995585 5.852896 6.378768 6.484981 7.480692 7.397927 7.918820 2.808758 4.794943 4.422373 4.724624 0.000000 6.454264 9.944049 7.157999 6.060421 3.416299 2.197309 4.712798 5.869905 1.104527 2.778208 2.783158 6.202384 6.815335 7.046615 7.686195 8.626841 8.075533 8.832694 3.582497 5.162531 4.842214 5.897693 1.795574 0.000000 4.920396 8.311663 6.395262 4.661531 2.701556 2.202985 4.079240 5.089271 1.107523 3.499646 2.791626 5.049207 5.212583 5.355552 6.087297 6.934594 6.318797 7.068401 2.354055 4.363665 4.607271 5.338463 1.792272 1.787295 0.000000 6.860910 10.391366 4.847263 5.572118 2.828296 2.216459 2.914832 4.007657 3.506350 1.105968 2.797501 5.201945 6.855923 7.484700 7.782975 9.080944 8.834504 9.579380 3.806805 3.621812 2.141208 3.838924 3.795366 3.790893 4.379241 0.000000 7.189058 9.782820 5.358988 5.581581 2.690952 2.187970 3.422008 4.163778 2.775141 1.104198 3.509315 5.018759 6.712421 7.476476 7.407475 8.660731 8.725021 9.279852 3.576803 4.372865 3.091177 3.710076 2.552295 3.150602 3.789997 1.791967 0.000000 7.414412 10.990919 6.391826 6.472526 3.451446 2.191798 4.163860 5.333121 2.747413 1.105171 2.807903 6.245338 7.594663 8.085151 8.502466 9.690990 9.336086 10.096842 4.227206 4.812544 3.697766 5.138487 3.082008 2.542388 3.775663 1.780624 1.796530 0.000000 4.029483 9.183161 5.678486 4.500278 2.802371 2.205876 3.367674 4.806344 2.778569 3.514582 1.106466 5.189448 5.326304 5.216467 6.589460 7.530009 6.385232 7.478508 2.697443 3.100598 3.690100 5.390489 3.796033 3.121415 2.573358 3.825996 4.362944 3.813798 0.000000 5.812336 10.689967 6.509679 5.937216 3.498778 2.211209 4.102821 5.615734 2.804533 2.794679 1.105994 6.312891 6.906934 6.949505 8.094013 9.119563 8.138229 9.174190 3.825499 4.140803 3.963540 5.933533 3.817845 2.594182 3.164506 3.121612 3.818918 2.601679 1.792262 0.000000 5.011266 9.975763 4.966686 4.859784 2.829277 2.212554 2.787365 4.328469 3.511644 2.817405 1.105797 5.211389 5.996540 6.151967 7.243154 8.372956 7.465875 8.505655 3.279246 2.623245 2.574261 4.811675 4.368853 3.808546 3.806404 2.615244 3.818218 3.195919 1.789385 1.786535 0.000000 4.888434 5.265032 3.335759 2.112158 2.883060 4.317132 3.023800 2.176952 4.690912 5.015495 5.354537 1.106278 2.783967 4.081586 2.943358 4.282953 5.135921 5.236048 2.673331 3.572936 3.912550 2.337334 4.364333 5.786066 4.635639 5.245908 4.683884 6.044573 5.323712 6.350598 5.519955 0.000000 4.995994 5.072584 2.419955 2.131788 4.036998 5.534009 3.479990 2.153913 6.215440 6.159166 6.292869 1.106107 2.743280 4.098609 2.793243 4.145414 5.118911 5.155011 3.894619 3.713797 4.288821 2.616819 6.038456 7.298450 6.136823 6.094854 5.943986 7.246922 6.227079 7.368029 6.168879 1.818327 0.000000 5.892285 8.380367 0.990524 3.866366 4.012712 5.037930 2.596904 2.030342 6.378822 5.128095 5.368694 3.269320 5.129573 6.029272 5.859663 7.199471 7.342919 7.875265 4.509337 2.725591 2.497717 2.481626 6.518844 7.220583 6.668094 4.467859 5.252073 6.139625 5.704174 6.321515 4.700705 4.129412 3.395712 0.000000 4.989331 2.890371 4.623782 2.774816 5.105251 6.531029 5.083676 4.103606 6.731681 7.434535 7.324620 2.595574 2.191347 3.443802 1.091852 2.169782 3.924087 3.448009 4.559701 5.217425 6.072665 4.495266 6.455167 7.828148 6.359409 7.649183 7.160871 8.439683 7.002298 8.360682 7.474051 2.496572 2.260156 5.601040 0.000000 2.907668 4.971604 7.364603 4.557775 6.790472 7.668064 6.933074 6.987496 7.647713 9.129603 7.557118 5.883781 3.448982 2.164067 3.926127 3.415945 1.093711 2.180613 5.830674 6.331990 7.983799 7.890185 7.985011 8.466444 6.721623 9.426797 9.403632 9.846766 6.622539 8.400623 7.815661 6.119000 6.127711 8.101300 5.017776 0.000000 4.975367 2.932429 8.044025 5.333289 7.847382 8.943959 8.035518 7.648380 8.794568 10.285991 9.215047 6.238934 3.949368 3.437645 3.457294 2.181302 2.186858 1.092322 6.914821 7.685017 9.135958 8.359203 8.827730 9.718840 7.939654 10.640391 10.302594 11.100783 8.416674 10.123692 9.519703 6.263417 6.175722 8.942615 4.345097 2.524133 0.000000 C13H19Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.0505999999998 AuxInfo=1/0/N:9,10,11,18,17,15,7,12,16,8,14,13,6,2,1,5,3,4/E:(1,2,3)/CRV:4.3,5.3,6.3,9.3,11.3,12.3/rA:37ClClOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s6;s6;s6;s4s8;s4;s1s13;s13;s2s15;s14;s16s17;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s3;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4809255 0.1584860 0.1450268 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= 11935 NPrTT= 58403 LenC2= 10284 LenP2D= 31778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.96D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1630.59861511385 -1630.68008309812 -0.081467984268 -1630.94206014636 -0.261977048238 -1630.93791577133 0.004144375033 -1630.96609188548 -0.028176114158 -1630.96757242211 -0.001480536621 -1630.96761250956 -0.000040087455 -1630.96764165000 -0.000029140438 -1630.96784750906 -0.000205859063 -1630.96784750324 0.000000005823 -1630.96784799975 -0.000000496513 -1630.96784835448 -0.000000354732 -1630.96784838129 -0.000000026806 -1630.96784838166 -0.000000000371 -1630.96784838183 -0.000000000172 -1630.96784838186 -0.000000000034 -1630.96784838185 0.000000000016 -1630.96784838 17 1.624838053568e+03 -6.991886081549e+03 2.161668390325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676636. IVT= 186556 IEndB= 186556 NGot= 4160749568 MDV= 3782561753 LenX= 3782561753 LenY= 3782506556 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501051. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.19D+02 8.19D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 8.94D+01 1.62D+00. 111 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 4.57D-01 9.93D-02. 111 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.20D-04 2.05D-03. 67 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 7.29D-08 2.33D-05. 7 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 6.88D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.32D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 520 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.130 7.002 173.386 -24.603 -11.092 130.211 358.202 15.789 310.215 -61.573 -36.356 213.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2006.600S 2017-05-31T08:30:51.000+02:00 -100.70942 -100.70899 -18.81012 -18.76403 -13.97633 -9.99398 -9.97900 -9.97407 -9.96361 -9.96067 -9.93854 -9.93440 -9.93205 -9.92790 -9.92106 -9.88148 -9.88119 -9.87953 -9.18821 -9.18799 -7.01425 -7.01381 -7.00024 -6.99998 -6.99966 -6.99963 -0.99114 -0.93200 -0.82666 -0.82256 -0.79681 -0.75308 -0.72731 -0.70409 -0.68665 -0.66026 -0.62695 -0.61513 -0.61196 -0.58011 -0.55182 -0.53338 -0.49534 -0.49419 -0.47095 -0.45740 -0.45504 -0.43012 -0.41952 -0.41610 -0.40837 -0.39711 -0.39302 -0.38906 -0.37216 -0.36777 -0.36542 -0.35435 -0.35038 -0.34168 -0.33254 -0.32545 -0.32488 -0.31792 -0.31476 -0.30238 -0.29889 -0.29074 -0.28385 -0.28012 -0.27458 -0.27210 -0.27052 -0.23299 -0.22526 -0.20800 -0.16970 -0.05851 -0.04843 -0.02955 -0.01704 0.03364 0.03768 0.07298 0.08172 0.08998 0.09450 0.10254 0.10894 0.11694 0.11834 0.12213 0.12495 0.13433 0.14096 0.14444 0.14787 0.15961 0.16335 0.16522 0.16910 0.17587 0.18440 0.18646 0.18926 0.20405 0.20472 0.20968 0.21233 0.21861 0.23253 0.24145 0.24723 0.25524 0.25999 0.27282 0.28387 0.28468 0.29587 0.30211 0.30753 0.31411 0.31889 0.32955 0.33798 0.34790 0.35021 0.35545 0.36327 0.36784 0.37363 0.37880 0.38289 0.38417 0.39051 0.39307 0.39818 0.40196 0.41155 0.41902 0.42637 0.44668 0.45158 0.46107 0.47679 0.48925 0.49718 0.50084 0.51685 0.52130 0.53262 0.56176 0.59338 0.60382 0.61420 0.63423 0.64449 0.65743 0.67367 0.68977 0.70635 0.71725 0.72810 0.73681 0.76751 0.77500 0.78934 0.80570 0.81131 0.84915 0.86312 0.88702 0.90003 0.92862 0.93385 0.93868 0.95105 0.95578 0.98265 0.99623 1.00443 1.01074 1.02966 1.04166 1.05976 1.07085 1.08403 1.09914 1.11076 1.12437 1.13395 1.14654 1.15601 1.16545 1.17656 1.18595 1.21097 1.25289 1.27229 1.28346 1.29899 1.30280 1.31389 1.38825 1.42716 1.58919 1.71750 1.81104 5.86837 5.87472 5.89972 5.90450 5.90982 5.91564 8.78993 8.84391 22.23855 22.47253 22.49181 22.52157 22.55850 22.59105 22.63160 22.63751 22.64198 22.64946 22.65524 22.66290 22.75767 31.53812 41.50138 41.55607 217.68954 217.74893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl 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 H H H -0.028292 -0.057017 -0.452640 -0.270552 -0.343130 0.260062 -0.430974 -0.084767 -0.723897 -0.689827 -0.692110 -0.319351 0.550609 -0.354867 -0.265215 -0.115669 -0.183069 -0.259438 0.273112 0.243254 0.195959 0.203492 0.230453 0.207816 0.207848 0.200597 0.228669 0.208876 0.215854 0.209608 0.218654 0.229283 0.243389 0.341479 0.280672 0.259339 0.261790 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 Cl O O N C C C C C C C C C C C C C -0.028292 -0.057017 -0.111161 -0.270552 -0.070018 0.260062 0.008239 0.118724 -0.077780 -0.051684 -0.047993 0.153321 0.550609 -0.354867 0.015457 -0.115669 0.076270 0.002352 0.00000 9.47243059e-01 -7.99454644e-03 2.79793766e-01 2.23130286e+02 7.00246365e+00 1.73385985e+02 -2.46032704e+01 -1.10918923e+01 1.30210544e+02 -10.2703 -3.5870 -0.0007 0.0014 0.0023 8.1717 13.7436 19.9374 24.3207 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1412 19.8983 23.1054 62.4718 72.9709 83.3116 93.3569 134.1364 139.3243 167.8299 197.7463 207.2249 216.7129 235.7077 239.9375 253.2928 260.4588 283.2424 300.5362 302.5257 311.0727 330.4494 365.5755 407.0413 438.2703 441.2516 459.5319 470.5782 484.9592 507.1221 570.0520 574.3464 622.7774 695.8022 703.2641 710.4254 747.9387 794.1975 828.8020 840.6175 848.4821 889.2390 903.1477 921.1966 926.6576 926.9068 939.2889 961.6406 1010.8816 1019.5578 1023.9756 1047.3098 1062.7492 1082.1794 1086.5905 1114.8863 1132.7340 1191.6986 1214.2729 1221.0472 1235.5201 1241.1450 1242.7957 1254.4464 1276.4362 1294.1646 1349.3503 1365.1043 1368.2651 1372.1841 1373.6648 1390.1200 1393.4568 1404.0691 1444.8001 1448.8679 1455.7191 1460.9133 1464.0409 1468.1296 1474.4071 1480.9630 1489.8572 1495.3181 1561.9349 1600.7903 2950.2075 2960.9749 2967.5008 2973.4348 2982.0521 2994.1450 3032.6802 3063.6529 3064.3415 3065.6775 3070.3092 3074.6167 3086.9566 3092.9351 3165.5166 3185.6749 3188.3467 3419.9944 3566.4570 7.0000 4.7060 3.0664 4.3933 5.6076 4.4618 8.7171 3.6154 5.1597 1.3099 5.0573 4.9226 1.5944 1.4356 1.3061 1.7477 1.0814 4.5687 4.8114 4.3057 16.6250 2.3201 2.6201 2.6510 2.4432 3.0662 6.1211 2.7407 4.3826 3.0433 5.3766 5.1729 4.4223 3.5953 4.7090 2.3547 2.0795 1.3278 2.9246 1.8494 3.4370 1.9219 1.8700 1.7681 2.4069 1.4428 1.2195 2.9295 1.5138 1.6154 4.2973 2.0121 2.1692 1.9254 2.2264 3.2007 1.3876 1.2976 2.4783 1.4002 3.1819 2.0907 1.3913 1.3234 1.5164 1.3771 1.3737 1.2406 1.3932 4.2532 1.4134 1.6558 1.6872 1.7471 1.2972 1.1021 1.0913 1.0602 1.0612 1.7415 1.1306 1.0740 1.1272 1.0611 6.9040 8.2791 1.0692 1.0742 1.0357 1.0362 1.0358 1.0574 1.0975 1.0994 1.1083 1.0995 1.0989 1.0976 1.1005 1.0997 1.0894 1.0926 1.0963 1.0735 1.0660 0.0007 0.0011 0.0010 0.0101 0.0176 0.0182 0.0448 0.0383 0.0590 0.0217 0.1165 0.1245 0.0441 0.0470 0.0443 0.0661 0.0432 0.2160 0.2560 0.2322 0.9478 0.1493 0.2063 0.2588 0.2765 0.3517 0.7616 0.3576 0.6073 0.4611 1.0294 1.0054 1.0106 1.0256 1.3722 0.7002 0.6854 0.4935 1.1836 0.7700 1.4579 0.8954 0.8987 0.8840 1.2177 0.7304 0.6339 1.5961 0.9114 0.9894 2.6548 1.3003 1.4435 1.3285 1.5488 2.3440 1.0490 1.0857 2.1529 1.2300 2.8618 1.8975 1.2661 1.2270 1.4556 1.3589 1.4736 1.3622 1.5367 4.7183 1.5714 1.8852 1.9302 2.0293 1.5954 1.3632 1.3625 1.3332 1.3402 2.2115 1.4480 1.3878 1.4742 1.3978 9.9238 12.4998 5.4829 5.5488 5.3736 5.3975 5.4272 5.5850 5.9469 6.0799 6.1317 6.0883 6.1032 6.1133 6.1788 6.1980 6.4315 6.5331 6.5659 7.3977 7.9889 0.1412 0.1585 0.3350 1.9675 0.7508 0.5907 0.1398 3.7607 1.1825 0.7347 3.4062 2.0584 0.7180 75.1527 44.4570 16.9122 0.3367 13.1589 2.0194 1.4966 0.5937 1.4873 4.8651 12.5510 4.2469 8.0617 11.8965 1.3402 8.8739 7.6706 25.7866 7.2510 9.9501 0.1068 13.4586 42.2567 19.9017 37.6212 22.4529 44.6522 27.0096 10.4829 4.8238 17.9521 46.4875 9.0163 0.2426 92.3500 1.4768 5.2925 67.4427 13.2502 45.7735 22.6508 19.4397 51.5204 13.4383 18.5601 66.5754 23.7972 139.4110 70.7007 20.6823 13.4118 17.4262 3.9885 1.5011 28.0076 35.7492 55.3716 11.8719 25.1378 16.5570 3.9394 147.7770 14.0274 8.5043 5.8443 6.1382 72.8325 10.0510 5.6426 18.3212 15.8497 34.6086 92.3445 11.3456 43.1223 38.7165 33.0037 16.0122 36.0314 47.7859 3.5640 20.3607 6.4381 59.4419 91.5486 3.8365 68.9545 0.9266 1.5871 0.1525 1.0248 7.2218 17 17 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 1 1 1 0.10 0.02 0.23 -0.09 -0.03 -0.17 -0.04 -0.13 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